Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10043190/Gau-10092.inp" -scrdir="/home/scan-user-1/run/10043190/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 10093. 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 25-Jan-2018 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.1140472.cx1/rwf ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-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=4,11=1,14=-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=1,11=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; --------- Endo 632G --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.60094 -0.70519 1.45208 C -0.59991 0.70279 1.45297 C -0.98938 1.35645 0.29164 C -2.08057 0.77242 -0.57366 C -2.08151 -0.77014 -0.57485 C -0.99171 -1.35688 0.29022 H -0.1395 -1.25141 2.26949 H -0.13782 1.24737 2.27108 H -0.83449 2.42987 0.19043 H -2.01822 1.15895 -1.6077 H -3.05542 -1.13542 -0.18363 H -0.83768 -2.4302 0.18715 H -2.01892 -1.15514 -1.60946 H -3.05373 1.1383 -0.18118 C 2.404 -0.00071 0.32816 C 0.62253 0.70032 -0.95516 C 0.62254 -0.69902 -0.95651 H 2.23766 -0.00154 1.41335 H 0.29586 1.41549 -1.68574 H 0.29469 -1.41328 -1.68733 H 3.44956 -0.00076 -0.00433 O 1.74956 1.1641 -0.24298 O 1.7489 -1.1644 -0.2447 Add virtual bond connecting atoms C16 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms C17 and C6 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.408 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3883 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.086 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3884 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.086 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5101 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0892 calculate D2E/DX2 analytically ! ! R8 R(3,16) 2.1409 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5426 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.1057 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.1113 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5101 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.1113 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.1057 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0892 calculate D2E/DX2 analytically ! ! R16 R(6,17) 2.1431 calculate D2E/DX2 analytically ! ! R17 R(15,18) 1.0979 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.0972 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.453 calculate D2E/DX2 analytically ! ! R20 R(15,23) 1.4531 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.3993 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.0733 calculate D2E/DX2 analytically ! ! R23 R(16,22) 1.4116 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.0732 calculate D2E/DX2 analytically ! ! R25 R(17,23) 1.4114 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.0451 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.1438 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.8903 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.0386 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.1489 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.8898 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.9933 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.1184 calculate D2E/DX2 analytically ! ! A9 A(2,3,16) 97.564 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 115.5077 calculate D2E/DX2 analytically ! ! A11 A(4,3,16) 95.268 calculate D2E/DX2 analytically ! ! A12 A(9,3,16) 98.097 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.8067 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 111.0959 calculate D2E/DX2 analytically ! ! A15 A(3,4,14) 107.6418 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 110.4195 calculate D2E/DX2 analytically ! ! A17 A(5,4,14) 109.2066 calculate D2E/DX2 analytically ! ! A18 A(10,4,14) 105.342 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 112.8096 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 109.2054 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 110.419 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 107.6428 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 111.0942 calculate D2E/DX2 analytically ! ! A24 A(11,5,13) 105.3412 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 120.012 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 120.1309 calculate D2E/DX2 analytically ! ! A27 A(1,6,17) 97.5127 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 115.514 calculate D2E/DX2 analytically ! ! A29 A(5,6,17) 95.2249 calculate D2E/DX2 analytically ! ! A30 A(12,6,17) 98.1012 calculate D2E/DX2 analytically ! ! A31 A(18,15,21) 116.3555 calculate D2E/DX2 analytically ! ! A32 A(18,15,22) 108.7175 calculate D2E/DX2 analytically ! ! A33 A(18,15,23) 108.7092 calculate D2E/DX2 analytically ! ! A34 A(21,15,22) 108.0673 calculate D2E/DX2 analytically ! ! A35 A(21,15,23) 108.0665 calculate D2E/DX2 analytically ! ! A36 A(22,15,23) 106.4974 calculate D2E/DX2 analytically ! ! A37 A(3,16,17) 107.8815 calculate D2E/DX2 analytically ! ! A38 A(3,16,19) 87.8815 calculate D2E/DX2 analytically ! ! A39 A(3,16,22) 101.9249 calculate D2E/DX2 analytically ! ! A40 A(17,16,19) 131.7356 calculate D2E/DX2 analytically ! ! A41 A(17,16,22) 109.2104 calculate D2E/DX2 analytically ! ! A42 A(19,16,22) 111.5625 calculate D2E/DX2 analytically ! ! A43 A(6,17,16) 107.8424 calculate D2E/DX2 analytically ! ! A44 A(6,17,20) 87.8078 calculate D2E/DX2 analytically ! ! A45 A(6,17,23) 101.918 calculate D2E/DX2 analytically ! ! A46 A(16,17,20) 131.7738 calculate D2E/DX2 analytically ! ! A47 A(16,17,23) 109.2241 calculate D2E/DX2 analytically ! ! A48 A(20,17,23) 111.5795 calculate D2E/DX2 analytically ! ! A49 A(15,22,16) 107.1301 calculate D2E/DX2 analytically ! ! A50 A(15,23,17) 107.1305 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0196 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -169.1262 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 169.0984 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0081 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -35.4163 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 169.0238 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,17) 65.0847 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) 155.5506 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) -0.0093 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,17) -103.9484 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 35.4637 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) -169.0779 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,16) -65.115 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -155.5141 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -0.0557 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,16) 103.9072 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -33.7582 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) -158.3615 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,14) 86.7869 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) 169.7 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) 45.0966 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,14) -69.7549 calculate D2E/DX2 analytically ! ! D23 D(16,3,4,5) 68.1211 calculate D2E/DX2 analytically ! ! D24 D(16,3,4,10) -56.4823 calculate D2E/DX2 analytically ! ! D25 D(16,3,4,14) -171.3338 calculate D2E/DX2 analytically ! ! D26 D(2,3,16,17) 57.2458 calculate D2E/DX2 analytically ! ! D27 D(2,3,16,19) -169.2801 calculate D2E/DX2 analytically ! ! D28 D(2,3,16,22) -57.6836 calculate D2E/DX2 analytically ! ! D29 D(4,3,16,17) -63.9972 calculate D2E/DX2 analytically ! ! D30 D(4,3,16,19) 69.4769 calculate D2E/DX2 analytically ! ! D31 D(4,3,16,22) -178.9266 calculate D2E/DX2 analytically ! ! D32 D(9,3,16,17) 179.2635 calculate D2E/DX2 analytically ! ! D33 D(9,3,16,19) -47.2624 calculate D2E/DX2 analytically ! ! D34 D(9,3,16,22) 64.3341 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 0.0389 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) 119.6869 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,13) -124.933 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) 125.0113 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) -115.3408 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,13) 0.0393 calculate D2E/DX2 analytically ! ! D41 D(14,4,5,6) -119.6067 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,11) 0.0412 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,13) 115.4213 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,1) 33.6893 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,12) -169.6705 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,17) -68.1075 calculate D2E/DX2 analytically ! ! D47 D(11,5,6,1) -86.8568 calculate D2E/DX2 analytically ! ! D48 D(11,5,6,12) 69.7834 calculate D2E/DX2 analytically ! ! D49 D(11,5,6,17) 171.3464 calculate D2E/DX2 analytically ! ! D50 D(13,5,6,1) 158.2929 calculate D2E/DX2 analytically ! ! D51 D(13,5,6,12) -45.0669 calculate D2E/DX2 analytically ! ! D52 D(13,5,6,17) 56.4961 calculate D2E/DX2 analytically ! ! D53 D(1,6,17,16) -57.2677 calculate D2E/DX2 analytically ! ! D54 D(1,6,17,20) 169.2569 calculate D2E/DX2 analytically ! ! D55 D(1,6,17,23) 57.6589 calculate D2E/DX2 analytically ! ! D56 D(5,6,17,16) 63.9759 calculate D2E/DX2 analytically ! ! D57 D(5,6,17,20) -69.4996 calculate D2E/DX2 analytically ! ! D58 D(5,6,17,23) 178.9025 calculate D2E/DX2 analytically ! ! D59 D(12,6,17,16) -179.2865 calculate D2E/DX2 analytically ! ! D60 D(12,6,17,20) 47.238 calculate D2E/DX2 analytically ! ! D61 D(12,6,17,23) -64.3599 calculate D2E/DX2 analytically ! ! D62 D(18,15,22,16) -108.2181 calculate D2E/DX2 analytically ! ! D63 D(21,15,22,16) 124.6559 calculate D2E/DX2 analytically ! ! D64 D(23,15,22,16) 8.7545 calculate D2E/DX2 analytically ! ! D65 D(18,15,23,17) 108.2442 calculate D2E/DX2 analytically ! ! D66 D(21,15,23,17) -124.636 calculate D2E/DX2 analytically ! ! D67 D(22,15,23,17) -8.734 calculate D2E/DX2 analytically ! ! D68 D(3,16,17,6) 0.0139 calculate D2E/DX2 analytically ! ! D69 D(3,16,17,20) 103.5258 calculate D2E/DX2 analytically ! ! D70 D(3,16,17,23) -109.9848 calculate D2E/DX2 analytically ! ! D71 D(19,16,17,6) -103.6228 calculate D2E/DX2 analytically ! ! D72 D(19,16,17,20) -0.1109 calculate D2E/DX2 analytically ! ! D73 D(19,16,17,23) 146.3785 calculate D2E/DX2 analytically ! ! D74 D(22,16,17,6) 110.0334 calculate D2E/DX2 analytically ! ! D75 D(22,16,17,20) -146.4547 calculate D2E/DX2 analytically ! ! D76 D(22,16,17,23) 0.0346 calculate D2E/DX2 analytically ! ! D77 D(3,16,22,15) 108.3928 calculate D2E/DX2 analytically ! ! D78 D(17,16,22,15) -5.5555 calculate D2E/DX2 analytically ! ! D79 D(19,16,22,15) -159.1524 calculate D2E/DX2 analytically ! ! D80 D(6,17,23,15) -108.406 calculate D2E/DX2 analytically ! ! D81 D(16,17,23,15) 5.5003 calculate D2E/DX2 analytically ! ! D82 D(20,17,23,15) 159.2192 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 -0.600941 -0.705185 1.452078 2 6 0 -0.599911 0.702787 1.452974 3 6 0 -0.989384 1.356453 0.291638 4 6 0 -2.080568 0.772423 -0.573662 5 6 0 -2.081510 -0.770144 -0.574853 6 6 0 -0.991707 -1.356883 0.290222 7 1 0 -0.139500 -1.251414 2.269486 8 1 0 -0.137822 1.247372 2.271082 9 1 0 -0.834490 2.429872 0.190433 10 1 0 -2.018223 1.158945 -1.607703 11 1 0 -3.055418 -1.135419 -0.183629 12 1 0 -0.837680 -2.430196 0.187149 13 1 0 -2.018925 -1.155140 -1.609460 14 1 0 -3.053734 1.138301 -0.181178 15 6 0 2.403999 -0.000707 0.328162 16 6 0 0.622531 0.700315 -0.955164 17 6 0 0.622544 -0.699022 -0.956508 18 1 0 2.237655 -0.001541 1.413345 19 1 0 0.295861 1.415485 -1.685735 20 1 0 0.294693 -1.413276 -1.687328 21 1 0 3.449559 -0.000756 -0.004326 22 8 0 1.749564 1.164098 -0.242983 23 8 0 1.748901 -1.164404 -0.244699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407973 0.000000 3 C 2.397470 1.388405 0.000000 4 C 2.911399 2.510866 1.510138 0.000000 5 C 2.510927 2.911485 2.542825 1.542568 0.000000 6 C 1.388279 2.397444 2.713337 2.542805 1.510062 7 H 1.086025 2.167388 3.381591 3.993389 3.477541 8 H 2.167424 1.086002 2.157604 3.477414 3.993450 9 H 3.387459 2.152176 1.089249 2.209907 3.518640 10 H 3.853041 3.404032 2.169105 1.105679 2.189102 11 H 2.980788 3.476634 3.271666 2.177687 1.111296 12 H 2.152151 3.387393 3.791127 3.518575 2.209872 13 H 3.403844 3.852791 3.313944 2.189104 1.105690 14 H 3.475940 2.980163 2.129011 1.111289 2.177696 15 C 3.284683 3.283836 3.654896 4.639220 4.639748 16 C 3.044196 2.700648 2.140865 2.730840 3.101407 17 C 2.701526 3.043857 2.895023 3.101376 2.731781 18 H 2.924764 2.923941 3.676432 4.816043 4.816520 19 H 3.891962 3.340934 2.359098 2.701416 3.415103 20 H 3.340572 3.890956 3.638208 3.414586 2.701400 21 H 4.361638 4.360837 4.651218 5.612865 5.613393 22 O 3.448525 2.934129 2.797259 3.864281 4.304481 23 O 2.934568 3.447523 3.760397 4.303992 3.864776 6 7 8 9 10 6 C 0.000000 7 H 2.157514 0.000000 8 H 3.381578 2.498787 0.000000 9 H 3.791331 4.284547 2.492539 0.000000 10 H 3.314400 4.936803 4.311462 2.499954 0.000000 11 H 2.128963 3.812323 4.496183 4.217078 2.892726 12 H 1.089197 2.492611 4.284517 4.860070 4.182955 13 H 2.169025 4.311349 4.936519 4.182680 2.314086 14 H 3.271103 4.495470 3.811564 2.594474 1.762862 15 C 3.656702 3.435461 3.434166 4.051481 4.964717 16 C 2.896345 3.845557 3.359475 2.535088 2.758574 17 C 2.143111 3.360489 3.844989 3.637087 3.293895 18 H 3.677926 2.818870 2.817514 4.104310 5.346584 19 H 3.639816 4.790163 3.984061 2.413852 2.329568 20 H 2.359811 3.983855 4.789063 4.423893 3.460093 21 H 4.653029 4.428963 4.427709 4.929397 5.814840 22 O 3.762209 3.964311 3.144787 2.909874 4.007332 23 O 2.798950 3.145593 3.963022 4.447704 4.631086 11 12 13 14 15 11 H 0.000000 12 H 2.594665 0.000000 13 H 1.762867 2.499782 0.000000 14 H 2.273722 4.216720 2.893215 0.000000 15 C 5.599530 4.053490 4.964811 5.598537 0.000000 16 C 4.182403 3.638296 3.293646 3.782302 2.304775 17 C 3.783542 2.537158 2.758940 4.182333 2.304691 18 H 5.643813 4.106045 5.346645 5.642742 1.097858 19 H 4.471522 4.425141 3.460082 3.682433 3.241238 20 H 3.682602 2.414551 2.329276 4.471129 3.241408 21 H 6.605629 4.931456 5.814927 6.604661 1.097153 22 O 5.327209 4.449471 4.631159 4.803765 1.453018 23 O 4.804795 2.911893 4.007390 5.326517 1.453105 16 17 18 19 20 16 C 0.000000 17 C 1.399338 0.000000 18 H 2.951451 2.951485 0.000000 19 H 1.073273 2.260450 3.922094 0.000000 20 H 2.260710 1.073193 3.922024 2.828762 0.000000 21 H 3.063932 3.063697 1.865075 3.844306 3.844592 22 O 1.411559 2.291399 2.083355 2.063488 3.293272 23 O 2.291429 1.411358 2.083324 3.292983 2.063453 21 22 23 21 H 0.000000 22 O 2.074566 0.000000 23 O 2.074631 2.328503 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 -0.600941 -0.705185 1.452078 2 6 0 -0.599911 0.702787 1.452974 3 6 0 -0.989384 1.356453 0.291638 4 6 0 -2.080568 0.772423 -0.573662 5 6 0 -2.081510 -0.770144 -0.574853 6 6 0 -0.991707 -1.356883 0.290222 7 1 0 -0.139500 -1.251414 2.269486 8 1 0 -0.137822 1.247372 2.271082 9 1 0 -0.834490 2.429872 0.190433 10 1 0 -2.018223 1.158945 -1.607703 11 1 0 -3.055418 -1.135419 -0.183629 12 1 0 -0.837680 -2.430196 0.187149 13 1 0 -2.018925 -1.155140 -1.609460 14 1 0 -3.053734 1.138301 -0.181178 15 6 0 2.403999 -0.000707 0.328162 16 6 0 0.622531 0.700315 -0.955164 17 6 0 0.622544 -0.699022 -0.956508 18 1 0 2.237655 -0.001541 1.413345 19 1 0 0.295861 1.415485 -1.685735 20 1 0 0.294693 -1.413276 -1.687328 21 1 0 3.449559 -0.000756 -0.004326 22 8 0 1.749564 1.164098 -0.242983 23 8 0 1.748901 -1.164404 -0.244699 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533649 1.0814226 0.9942819 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.135614217512 -1.332606698949 2.744029697497 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 -1.135614217512 -1.332606698949 2.744029697497 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 -1.135614217512 -1.332606698949 2.744029697497 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.135614217512 -1.332606698949 2.744029697497 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.133667833830 1.328074783847 2.745722892113 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 -1.133667833830 1.328074783847 2.745722892113 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 -1.133667833830 1.328074783847 2.745722892113 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.133667833830 1.328074783847 2.745722892113 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.869665155878 2.563324496756 0.551115903852 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 -1.869665155878 2.563324496756 0.551115903852 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 -1.869665155878 2.563324496756 0.551115903852 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.869665155878 2.563324496756 0.551115903852 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -3.931704062263 1.459667716834 -1.084064118934 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 -3.931704062263 1.459667716834 -1.084064118934 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 -3.931704062263 1.459667716834 -1.084064118934 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -3.931704062263 1.459667716834 -1.084064118934 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -3.933484146773 -1.455361454815 -1.086314782759 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 C5 Shell 18 SP 3 bf 62 - 65 -3.933484146773 -1.455361454815 -1.086314782759 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 C5 Shell 19 SP 1 bf 66 - 69 -3.933484146773 -1.455361454815 -1.086314782759 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -3.933484146773 -1.455361454815 -1.086314782759 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -1.874054923709 -2.564137449800 0.548440051647 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 C6 Shell 22 SP 3 bf 77 - 80 -1.874054923709 -2.564137449800 0.548440051647 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 C6 Shell 23 SP 1 bf 81 - 84 -1.874054923709 -2.564137449800 0.548440051647 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -1.874054923709 -2.564137449800 0.548440051647 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -0.263617087745 -2.364829903569 4.288706956327 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -0.263617087745 -2.364829903569 4.288706956327 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -0.260446188053 2.357191301161 4.291722959235 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -0.260446188053 2.357191301161 4.291722959235 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -1.576957942351 4.591792436358 0.359866170573 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -1.576957942351 4.591792436358 0.359866170573 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -3.813889095907 2.190088442686 -3.038118419110 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 -3.813889095907 2.190088442686 -3.038118419110 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -5.773903536517 -2.145631191686 -0.347008566147 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 -5.773903536517 -2.145631191686 -0.347008566147 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -1.582986050541 -4.592405070921 0.353660309953 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 -1.582986050541 -4.592405070921 0.353660309953 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -3.815215627385 -2.182898455550 -3.041438667925 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -3.815215627385 -2.182898455550 -3.041438667925 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -5.770721292996 2.151076911220 -0.342376847395 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -5.770721292996 2.151076911220 -0.342376847395 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 4.542899411112 -0.001336139240 0.620136261129 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 C15 Shell 42 SP 3 bf 108 - 111 4.542899411112 -0.001336139240 0.620136261129 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 C15 Shell 43 SP 1 bf 112 - 115 4.542899411112 -0.001336139240 0.620136261129 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 4.542899411112 -0.001336139240 0.620136261129 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 1.176412759567 1.323403410571 -1.804998418082 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 1.176412759567 1.323403410571 -1.804998418082 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 1.176412759567 1.323403410571 -1.804998418082 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 1.176412759567 1.323403410571 -1.804998418082 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 1.176437360032 -1.320960287043 -1.807538210005 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 C17 Shell 50 SP 3 bf 138 - 141 1.176437360032 -1.320960287043 -1.807538210005 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 C17 Shell 51 SP 1 bf 142 - 145 1.176437360032 -1.320960287043 -1.807538210005 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 1.176437360032 -1.320960287043 -1.807538210005 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 4.228554807284 -0.002912174880 2.670834935192 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 4.228554807284 -0.002912174880 2.670834935192 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 0.559095906348 2.674878841083 -3.185577528711 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 0.559095906348 2.674878841083 -3.185577528711 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 0.556888775006 -2.670704744333 -3.188587862441 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 0.556888775006 -2.670704744333 -3.188587862441 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 6.518721466613 -0.001428710398 -0.008175001342 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 6.518721466613 -0.001428710398 -0.008175001342 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 3.306196461014 2.199826293063 -0.459171371038 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 62 SP 3 bf 161 - 164 3.306196461014 2.199826293063 -0.459171371038 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 63 SP 1 bf 165 - 168 3.306196461014 2.199826293063 -0.459171371038 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 3.306196461014 2.199826293063 -0.459171371038 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 3.304943629206 -2.200404786830 -0.462414141082 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 O23 Shell 66 SP 3 bf 176 - 179 3.304943629206 -2.200404786830 -0.462414141082 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 O23 Shell 67 SP 1 bf 180 - 183 3.304943629206 -2.200404786830 -0.462414141082 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 3.304943629206 -2.200404786830 -0.462414141082 0.8000000000D+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 658.6032478242 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=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.485118032 A.U. after 15 cycles NFock= 15 Conv=0.38D-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 1.18D-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 1.83D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.16D-07 7.88D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.00D-10 3.32D-06. 60 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.72D-13 7.79D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.68D-16 2.76D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 391 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 -- -19.16394 -19.16387 -10.28646 -10.24268 -10.24215 Alpha occ. eigenvalues -- -10.18715 -10.18711 -10.18683 -10.18667 -10.16897 Alpha occ. eigenvalues -- -10.16846 -1.08230 -0.99339 -0.83719 -0.75777 Alpha occ. eigenvalues -- -0.73812 -0.73394 -0.63860 -0.60826 -0.60505 Alpha occ. eigenvalues -- -0.58893 -0.52807 -0.50099 -0.49187 -0.47368 Alpha occ. eigenvalues -- -0.45584 -0.44311 -0.42538 -0.41044 -0.39915 Alpha occ. eigenvalues -- -0.39271 -0.38372 -0.36042 -0.35581 -0.34229 Alpha occ. eigenvalues -- -0.33182 -0.32312 -0.31942 -0.27336 -0.19884 Alpha occ. eigenvalues -- -0.18687 Alpha virt. eigenvalues -- 0.00593 0.01910 0.07806 0.10109 0.10698 Alpha virt. eigenvalues -- 0.11331 0.12969 0.13653 0.14143 0.14559 Alpha virt. eigenvalues -- 0.16578 0.17116 0.17747 0.18604 0.19400 Alpha virt. eigenvalues -- 0.20106 0.20492 0.24264 0.24355 0.24620 Alpha virt. eigenvalues -- 0.30902 0.31326 0.32776 0.36082 0.43472 Alpha virt. eigenvalues -- 0.46752 0.47745 0.49765 0.50620 0.52494 Alpha virt. eigenvalues -- 0.53579 0.53751 0.56729 0.56856 0.57741 Alpha virt. eigenvalues -- 0.58340 0.60443 0.64147 0.65226 0.65947 Alpha virt. eigenvalues -- 0.68821 0.70220 0.72662 0.74491 0.77438 Alpha virt. eigenvalues -- 0.77590 0.80107 0.81625 0.83722 0.83793 Alpha virt. eigenvalues -- 0.84857 0.84876 0.86325 0.86489 0.88050 Alpha virt. eigenvalues -- 0.88423 0.89238 0.89325 0.90782 0.93822 Alpha virt. eigenvalues -- 0.94483 0.95440 0.96256 0.98252 1.02986 Alpha virt. eigenvalues -- 1.06445 1.08625 1.12204 1.14490 1.14720 Alpha virt. eigenvalues -- 1.19659 1.22469 1.23177 1.24548 1.29742 Alpha virt. eigenvalues -- 1.34488 1.37465 1.43126 1.44013 1.46356 Alpha virt. eigenvalues -- 1.47634 1.48044 1.54388 1.58075 1.63308 Alpha virt. eigenvalues -- 1.65280 1.65750 1.71054 1.72673 1.75630 Alpha virt. eigenvalues -- 1.76378 1.78709 1.85411 1.86717 1.89052 Alpha virt. eigenvalues -- 1.90426 1.93704 1.97110 1.98523 1.99432 Alpha virt. eigenvalues -- 2.01698 2.02783 2.02906 2.07052 2.09495 Alpha virt. eigenvalues -- 2.12020 2.15212 2.17241 2.19873 2.24158 Alpha virt. eigenvalues -- 2.24887 2.28818 2.29746 2.31931 2.32811 Alpha virt. eigenvalues -- 2.36712 2.40700 2.41052 2.44795 2.45853 Alpha virt. eigenvalues -- 2.46222 2.51506 2.54844 2.59469 2.63289 Alpha virt. eigenvalues -- 2.65851 2.68554 2.69546 2.70091 2.73518 Alpha virt. eigenvalues -- 2.75551 2.83976 2.85338 2.86958 2.93929 Alpha virt. eigenvalues -- 3.12533 3.13296 4.01601 4.11845 4.15137 Alpha virt. eigenvalues -- 4.24720 4.28718 4.38998 4.42130 4.46474 Alpha virt. eigenvalues -- 4.52190 4.64571 4.89270 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16394 -19.16387 -10.28646 -10.24268 -10.24215 1 1 C 1S 0.00002 -0.00001 -0.00006 -0.00014 -0.00016 2 2S 0.00006 -0.00006 -0.00013 -0.00023 -0.00048 3 2PX 0.00006 -0.00001 -0.00009 -0.00004 0.00000 4 2PY -0.00002 -0.00001 -0.00002 -0.00005 0.00003 5 2PZ -0.00003 0.00000 -0.00001 0.00015 0.00016 6 3S -0.00064 0.00066 0.00131 -0.00005 0.00142 7 3PX -0.00005 0.00004 0.00006 0.00006 0.00033 8 3PY -0.00021 0.00019 -0.00025 0.00029 0.00161 9 3PZ 0.00023 -0.00019 -0.00036 -0.00015 0.00004 10 4XX 0.00007 -0.00003 -0.00011 -0.00013 -0.00018 11 4YY 0.00006 -0.00002 -0.00006 -0.00012 -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 -0.00002 16 2 C 1S -0.00002 0.00002 -0.00006 -0.00014 0.00016 17 2S -0.00006 0.00005 -0.00013 -0.00024 0.00048 18 2PX -0.00002 0.00006 -0.00009 -0.00004 0.00000 19 2PY 0.00001 0.00002 0.00002 0.00005 0.00004 20 2PZ 0.00000 -0.00003 -0.00001 0.00016 -0.00016 21 3S 0.00070 -0.00060 0.00132 -0.00003 -0.00142 22 3PX 0.00005 -0.00005 0.00006 0.00006 -0.00032 23 3PY -0.00020 0.00020 0.00025 -0.00032 0.00161 24 3PZ -0.00021 0.00022 -0.00036 -0.00015 -0.00004 25 4XX -0.00004 0.00007 -0.00011 -0.00014 0.00018 26 4YY -0.00002 0.00005 -0.00006 -0.00013 0.00015 27 4ZZ -0.00002 0.00004 -0.00004 -0.00011 0.00011 28 4XY -0.00002 0.00001 0.00002 -0.00006 0.00008 29 4XZ 0.00000 -0.00002 0.00002 -0.00006 0.00005 30 4YZ 0.00001 -0.00001 -0.00001 -0.00004 -0.00003 31 3 C 1S 0.00000 -0.00001 0.00005 -0.00007 0.00019 32 2S 0.00002 -0.00010 0.00017 -0.00049 0.00101 33 2PX 0.00001 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 -0.00005 0.00014 36 3S -0.00033 0.00089 -0.00123 0.00205 -0.00437 37 3PX -0.00007 -0.00025 -0.00029 0.00112 -0.00154 38 3PY 0.00017 -0.00032 0.00060 -0.00032 0.00116 39 3PZ -0.00007 -0.00033 -0.00042 -0.00013 -0.00011 40 4XX -0.00001 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 -0.00001 0.00003 -0.00002 -0.00007 0.00004 47 2S -0.00003 0.00014 -0.00006 -0.00012 0.00011 48 2PX -0.00001 0.00001 -0.00001 -0.00014 0.00013 49 2PY -0.00002 -0.00001 0.00004 0.00003 0.00001 50 2PZ 0.00000 -0.00002 0.00002 0.00007 0.00000 51 3S 0.00030 -0.00096 0.00014 0.00027 0.00031 52 3PX 0.00018 -0.00048 0.00023 0.00037 -0.00039 53 3PY -0.00015 0.00003 -0.00017 0.00005 -0.00019 54 3PZ 0.00001 -0.00012 0.00008 -0.00035 0.00053 55 4XX -0.00001 0.00000 0.00000 -0.00004 0.00002 56 4YY 0.00000 0.00003 -0.00003 -0.00006 0.00005 57 4ZZ 0.00000 0.00003 -0.00001 -0.00003 0.00003 58 4XY -0.00001 -0.00001 -0.00001 0.00003 0.00001 59 4XZ 0.00000 -0.00003 0.00002 -0.00002 0.00001 60 4YZ 0.00000 -0.00001 -0.00001 0.00003 -0.00006 61 5 C 1S 0.00003 0.00000 -0.00002 -0.00007 -0.00004 62 2S 0.00014 -0.00002 -0.00005 -0.00012 -0.00011 63 2PX 0.00001 -0.00001 -0.00001 -0.00013 -0.00014 64 2PY 0.00001 0.00002 -0.00004 -0.00003 0.00001 65 2PZ -0.00002 0.00000 0.00002 0.00007 0.00000 66 3S -0.00097 0.00025 0.00014 0.00028 -0.00031 67 3PX -0.00049 0.00015 0.00022 0.00036 0.00040 68 3PY -0.00004 0.00015 0.00017 -0.00004 -0.00019 69 3PZ -0.00012 0.00001 0.00008 -0.00035 -0.00053 70 4XX 0.00000 0.00000 0.00000 -0.00004 -0.00002 71 4YY 0.00003 0.00000 -0.00003 -0.00006 -0.00005 72 4ZZ 0.00003 0.00000 -0.00001 -0.00003 -0.00003 73 4XY 0.00001 0.00001 0.00001 -0.00003 0.00001 74 4XZ -0.00003 0.00000 0.00002 -0.00002 -0.00001 75 4YZ 0.00001 0.00000 0.00001 -0.00002 -0.00006 76 6 C 1S -0.00001 0.00000 0.00005 -0.00007 -0.00019 77 2S -0.00010 0.00002 0.00017 -0.00047 -0.00102 78 2PX 0.00007 0.00001 0.00002 -0.00005 0.00003 79 2PY 0.00000 -0.00001 0.00004 -0.00005 -0.00009 80 2PZ 0.00002 0.00000 0.00000 -0.00004 -0.00014 81 3S 0.00091 -0.00028 -0.00122 0.00197 0.00439 82 3PX -0.00025 -0.00009 -0.00029 0.00109 0.00155 83 3PY 0.00033 -0.00015 -0.00060 0.00030 0.00117 84 3PZ -0.00033 -0.00009 -0.00042 -0.00013 0.00011 85 4XX 0.00004 -0.00001 0.00004 -0.00004 -0.00007 86 4YY 0.00000 -0.00001 0.00004 -0.00019 -0.00026 87 4ZZ 0.00002 0.00001 0.00005 -0.00011 -0.00018 88 4XY -0.00002 -0.00001 -0.00003 0.00010 0.00017 89 4XZ 0.00001 -0.00001 -0.00003 -0.00010 -0.00014 90 4YZ -0.00002 -0.00001 -0.00001 -0.00001 -0.00004 91 7 H 1S 0.00003 -0.00001 -0.00003 0.00008 0.00000 92 2S -0.00003 0.00001 -0.00023 -0.00002 0.00006 93 8 H 1S -0.00001 0.00003 -0.00003 0.00008 0.00000 94 2S 0.00002 -0.00003 -0.00023 -0.00002 -0.00006 95 9 H 1S 0.00000 0.00002 0.00001 -0.00011 0.00014 96 2S -0.00003 0.00003 -0.00016 -0.00016 0.00019 97 10 H 1S -0.00002 0.00007 -0.00002 -0.00005 0.00005 98 2S 0.00001 -0.00003 0.00006 -0.00037 0.00026 99 11 H 1S 0.00001 0.00001 0.00001 0.00000 0.00004 100 2S -0.00009 0.00004 0.00008 0.00038 0.00043 101 12 H 1S 0.00002 0.00000 0.00001 -0.00010 -0.00014 102 2S 0.00003 -0.00003 -0.00016 -0.00016 -0.00019 103 13 H 1S 0.00007 -0.00001 -0.00002 -0.00005 -0.00005 104 2S -0.00003 0.00001 0.00006 -0.00036 -0.00027 105 14 H 1S 0.00000 0.00001 0.00001 0.00000 -0.00004 106 2S 0.00005 -0.00009 0.00008 0.00039 -0.00042 107 15 C 1S 0.00002 0.00002 0.99308 0.00003 0.00000 108 2S 0.00019 0.00020 0.04856 -0.00063 0.00000 109 2PX -0.00013 -0.00013 -0.00075 -0.00005 0.00000 110 2PY -0.00029 0.00028 0.00000 0.00000 0.00012 111 2PZ -0.00013 -0.00013 -0.00055 -0.00008 0.00000 112 3S -0.00188 -0.00199 -0.01419 0.00283 0.00002 113 3PX 0.00040 0.00042 0.00099 -0.00136 -0.00001 114 3PY 0.00078 -0.00074 0.00000 0.00000 0.00018 115 3PZ 0.00041 0.00043 0.00022 -0.00067 -0.00001 116 4XX 0.00009 0.00010 -0.00869 0.00008 0.00000 117 4YY 0.00030 0.00031 -0.00878 -0.00001 0.00000 118 4ZZ 0.00008 0.00009 -0.00871 -0.00005 0.00000 119 4XY 0.00012 -0.00012 0.00000 0.00000 0.00000 120 4XZ 0.00007 0.00008 -0.00003 0.00022 0.00000 121 4YZ 0.00013 -0.00012 0.00000 0.00000 0.00002 122 16 C 1S -0.00001 0.00000 -0.00015 0.70749 -0.69700 123 2S 0.00006 0.00025 -0.00042 0.03498 -0.03555 124 2PX -0.00005 0.00027 0.00001 0.00032 -0.00027 125 2PY 0.00002 0.00015 0.00014 0.00022 0.00013 126 2PZ -0.00003 0.00017 0.00000 0.00054 -0.00062 127 3S 0.00020 -0.00209 0.00097 -0.00824 0.02096 128 3PX 0.00049 -0.00111 0.00072 0.00014 0.00040 129 3PY -0.00001 -0.00074 -0.00052 -0.00074 -0.00508 130 3PZ 0.00040 -0.00072 0.00075 -0.00107 0.00365 131 4XX -0.00004 0.00014 0.00007 -0.00638 0.00600 132 4YY -0.00011 0.00009 -0.00004 -0.00641 0.00567 133 4ZZ -0.00003 0.00005 -0.00006 -0.00637 0.00595 134 4XY 0.00002 0.00009 -0.00004 0.00007 0.00005 135 4XZ -0.00002 0.00007 0.00015 0.00017 -0.00015 136 4YZ 0.00002 0.00007 0.00001 -0.00011 0.00003 137 17 C 1S 0.00000 -0.00001 -0.00015 0.69664 0.70784 138 2S 0.00024 0.00008 -0.00042 0.03442 0.03608 139 2PX 0.00028 -0.00004 0.00001 0.00032 0.00028 140 2PY -0.00015 -0.00003 -0.00014 -0.00023 0.00013 141 2PZ 0.00017 -0.00002 0.00000 0.00053 0.00063 142 3S -0.00210 0.00008 0.00097 -0.00788 -0.02107 143 3PX -0.00113 0.00042 0.00072 0.00015 -0.00040 144 3PY 0.00074 0.00005 0.00052 0.00082 -0.00506 145 3PZ -0.00074 0.00036 0.00075 -0.00100 -0.00368 146 4XX 0.00014 -0.00003 0.00007 -0.00629 -0.00610 147 4YY 0.00010 -0.00010 -0.00004 -0.00633 -0.00577 148 4ZZ 0.00006 -0.00003 -0.00006 -0.00628 -0.00605 149 4XY -0.00009 -0.00002 0.00004 -0.00007 0.00005 150 4XZ 0.00008 -0.00001 0.00015 0.00017 0.00015 151 4YZ -0.00007 -0.00003 -0.00001 0.00011 0.00003 152 18 H 1S 0.00010 0.00011 -0.00007 -0.00013 0.00000 153 2S 0.00002 0.00002 0.00284 -0.00028 0.00000 154 19 H 1S 0.00006 0.00011 0.00006 -0.00022 0.00011 155 2S 0.00012 0.00009 0.00034 0.00161 -0.00051 156 20 H 1S 0.00010 0.00007 0.00006 -0.00022 -0.00011 157 2S 0.00009 0.00012 0.00034 0.00161 0.00053 158 21 H 1S 0.00011 0.00012 -0.00019 -0.00008 0.00000 159 2S 0.00006 0.00006 0.00242 0.00011 0.00000 160 22 O 1S -0.02780 0.99233 -0.00008 -0.00004 0.00015 161 2S -0.00066 0.02572 -0.00008 0.00002 0.00046 162 2PX 0.00001 -0.00024 -0.00008 0.00008 -0.00005 163 2PY 0.00004 -0.00086 0.00000 -0.00003 -0.00004 164 2PZ 0.00002 -0.00009 -0.00006 0.00007 -0.00001 165 3S -0.00051 0.01301 0.00171 0.00050 -0.00429 166 3PX 0.00011 -0.00037 0.00059 -0.00046 0.00080 167 3PY -0.00009 -0.00039 0.00011 0.00059 0.00050 168 3PZ 0.00002 -0.00015 0.00043 -0.00024 0.00001 169 4XX 0.00025 -0.00819 -0.00019 -0.00020 0.00042 170 4YY 0.00020 -0.00826 -0.00052 -0.00005 0.00042 171 4ZZ 0.00025 -0.00818 -0.00007 -0.00009 0.00036 172 4XY -0.00001 0.00001 0.00017 -0.00009 0.00015 173 4XZ -0.00002 -0.00004 -0.00017 -0.00028 0.00033 174 4YZ 0.00000 0.00001 0.00018 -0.00005 0.00012 175 23 O 1S 0.99233 0.02781 -0.00008 -0.00004 -0.00015 176 2S 0.02572 0.00078 -0.00008 0.00002 -0.00046 177 2PX -0.00024 0.00000 -0.00008 0.00008 0.00005 178 2PY 0.00086 0.00001 0.00000 0.00003 -0.00004 179 2PZ -0.00009 0.00001 -0.00006 0.00007 0.00001 180 3S 0.01302 0.00022 0.00171 0.00043 0.00429 181 3PX -0.00038 0.00009 0.00059 -0.00045 -0.00080 182 3PY 0.00038 0.00011 -0.00011 -0.00060 0.00050 183 3PZ -0.00015 0.00001 0.00043 -0.00024 -0.00001 184 4XX -0.00819 -0.00021 -0.00019 -0.00019 -0.00042 185 4YY -0.00826 -0.00027 -0.00051 -0.00004 -0.00042 186 4ZZ -0.00818 -0.00021 -0.00007 -0.00008 -0.00036 187 4XY -0.00001 0.00001 -0.00017 0.00008 0.00015 188 4XZ -0.00004 -0.00002 -0.00018 -0.00028 -0.00034 189 4YZ -0.00002 0.00000 -0.00018 0.00005 0.00012 6 7 8 9 10 O O O O O Eigenvalues -- -10.18715 -10.18711 -10.18683 -10.18667 -10.16897 1 1 C 1S 0.00064 0.01422 -0.00593 0.00349 0.72877 2 2S -0.00007 0.00018 -0.00030 0.00030 0.03639 3 2PX 0.00002 0.00014 0.00003 -0.00001 0.00016 4 2PY -0.00006 0.00012 -0.00010 -0.00001 -0.00010 5 2PZ 0.00013 0.00011 0.00002 -0.00013 -0.00031 6 3S -0.00390 0.00967 -0.00142 0.00297 -0.00896 7 3PX 0.00115 -0.00213 0.00019 -0.00079 -0.00009 8 3PY -0.00052 -0.00022 0.00019 0.00031 0.00053 9 3PZ 0.00233 -0.00507 0.00049 -0.00121 0.00140 10 4XX -0.00008 -0.00027 0.00004 0.00002 -0.00687 11 4YY 0.00002 -0.00029 0.00007 -0.00001 -0.00693 12 4ZZ -0.00005 -0.00028 0.00006 -0.00002 -0.00678 13 4XY 0.00001 -0.00010 0.00001 0.00002 -0.00001 14 4XZ 0.00000 0.00000 0.00005 -0.00003 0.00012 15 4YZ -0.00002 -0.00014 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-0.00148 171 4ZZ -0.00787 172 4XY 0.00777 173 4XZ 0.00380 174 4YZ 0.00595 175 23 O 1S 1.99239 176 2S 0.89949 177 2PX 0.91391 178 2PY 0.95095 179 2PZ 1.03243 180 3S 1.02312 181 3PX 0.50562 182 3PY 0.56745 183 3PZ 0.59978 184 4XX 0.00218 185 4YY -0.00150 186 4ZZ -0.00785 187 4XY 0.00778 188 4XZ 0.00380 189 4YZ 0.00597 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.882294 0.551356 -0.040459 -0.029290 -0.024947 0.528120 2 C 0.551356 4.882987 0.527864 -0.024931 -0.029316 -0.040512 3 C -0.040459 0.527864 5.034334 0.365806 -0.038488 -0.023543 4 C -0.029290 -0.024931 0.365806 5.086259 0.334337 -0.038537 5 C -0.024947 -0.029316 -0.038488 0.334337 5.085902 0.365999 6 C 0.528120 -0.040512 -0.023543 -0.038537 0.365999 5.034056 7 H 0.368945 -0.050681 0.005936 -0.000132 0.005177 -0.050520 8 H -0.050654 0.368957 -0.050513 0.005175 -0.000131 0.005936 9 H 0.006847 -0.036891 0.361972 -0.051149 0.005493 0.000280 10 H 0.000770 0.004053 -0.039159 0.359005 -0.030681 0.002025 11 H -0.006291 0.002364 0.002079 -0.035459 0.363308 -0.033052 12 H -0.036897 0.006848 0.000277 0.005495 -0.051180 0.361985 13 H 0.004048 0.000771 0.002014 -0.030667 0.359017 -0.039154 14 H 0.002369 -0.006296 -0.033000 0.363272 -0.035425 0.002066 15 C -0.000113 -0.000102 0.000363 -0.000034 -0.000033 0.000366 16 C -0.036009 -0.021784 0.159242 -0.025240 -0.012965 -0.012612 17 C -0.021609 -0.036141 -0.012677 -0.013005 -0.025049 0.158982 18 H -0.000758 -0.000768 0.001407 -0.000039 -0.000039 0.001399 19 H 0.001384 0.000180 -0.034898 -0.002546 0.000139 0.002268 20 H 0.000160 0.001389 0.002271 0.000146 -0.002551 -0.034790 21 H 0.000461 0.000463 -0.000134 0.000005 0.000005 -0.000134 22 O 0.002938 0.003099 -0.033027 0.000870 0.000256 -0.000162 23 O 0.003092 0.002971 -0.000171 0.000258 0.000861 -0.032926 7 8 9 10 11 12 1 C 0.368945 -0.050654 0.006847 0.000770 -0.006291 -0.036897 2 C -0.050681 0.368957 -0.036891 0.004053 0.002364 0.006848 3 C 0.005936 -0.050513 0.361972 -0.039159 0.002079 0.000277 4 C -0.000132 0.005175 -0.051149 0.359005 -0.035459 0.005495 5 C 0.005177 -0.000131 0.005493 -0.030681 0.363308 -0.051180 6 C -0.050520 0.005936 0.000280 0.002025 -0.033052 0.361985 7 H 0.612728 -0.007234 -0.000140 0.000015 -0.000024 -0.007365 8 H -0.007234 0.612679 -0.007363 -0.000175 0.000005 -0.000140 9 H -0.000140 -0.007363 0.607346 -0.001364 -0.000119 -0.000004 10 H 0.000015 -0.000175 -0.001364 0.627250 0.004905 -0.000179 11 H -0.000024 0.000005 -0.000119 0.004905 0.608972 -0.000894 12 H -0.007365 -0.000140 -0.000004 -0.000179 -0.000894 0.607351 13 H -0.000175 0.000015 -0.000179 -0.012254 -0.042694 -0.001368 14 H 0.000005 -0.000024 -0.000900 -0.042669 -0.011029 -0.000119 15 C -0.000234 -0.000235 -0.000119 -0.000011 0.000001 -0.000118 16 C 0.000524 0.000655 -0.014532 -0.006418 0.000494 0.001633 17 C 0.000660 0.000523 0.001644 0.000642 0.002906 -0.014466 18 H 0.001127 0.001128 -0.000006 -0.000003 0.000002 -0.000006 19 H 0.000013 -0.000176 -0.000553 0.008629 0.000025 -0.000062 20 H -0.000176 0.000013 -0.000062 -0.000586 -0.000344 -0.000538 21 H -0.000005 -0.000005 0.000001 0.000000 0.000000 0.000001 22 O -0.000046 0.000098 0.001673 0.000186 -0.000001 -0.000020 23 O 0.000090 -0.000046 -0.000020 -0.000005 -0.000042 0.001668 13 14 15 16 17 18 1 C 0.004048 0.002369 -0.000113 -0.036009 -0.021609 -0.000758 2 C 0.000771 -0.006296 -0.000102 -0.021784 -0.036141 -0.000768 3 C 0.002014 -0.033000 0.000363 0.159242 -0.012677 0.001407 4 C -0.030667 0.363272 -0.000034 -0.025240 -0.013005 -0.000039 5 C 0.359017 -0.035425 -0.000033 -0.012965 -0.025049 -0.000039 6 C -0.039154 0.002066 0.000366 -0.012612 0.158982 0.001399 7 H -0.000175 0.000005 -0.000234 0.000524 0.000660 0.001127 8 H 0.000015 -0.000024 -0.000235 0.000655 0.000523 0.001128 9 H -0.000179 -0.000900 -0.000119 -0.014532 0.001644 -0.000006 10 H -0.012254 -0.042669 -0.000011 -0.006418 0.000642 -0.000003 11 H -0.042694 -0.011029 0.000001 0.000494 0.002906 0.000002 12 H -0.001368 -0.000119 -0.000118 0.001633 -0.014466 -0.000006 13 H 0.627274 0.004905 -0.000011 0.000640 -0.006432 -0.000003 14 H 0.004905 0.608904 0.000001 0.002914 0.000493 0.000002 15 C -0.000011 0.000001 4.669249 -0.053350 -0.053327 0.361532 16 C 0.000640 0.002914 -0.053350 4.932156 0.471486 0.003742 17 C -0.006432 0.000493 -0.053327 0.471486 4.931822 0.003757 18 H -0.000003 0.000002 0.361532 0.003742 0.003757 0.626088 19 H -0.000586 -0.000344 0.005550 0.367974 -0.040661 -0.000345 20 H 0.008626 0.000025 0.005554 -0.040686 0.367992 -0.000344 21 H 0.000000 0.000000 0.355659 0.004164 0.004151 -0.059681 22 O -0.000005 -0.000042 0.250686 0.226561 -0.036301 -0.044659 23 O 0.000186 -0.000001 0.250595 -0.036308 0.226639 -0.044657 19 20 21 22 23 1 C 0.001384 0.000160 0.000461 0.002938 0.003092 2 C 0.000180 0.001389 0.000463 0.003099 0.002971 3 C -0.034898 0.002271 -0.000134 -0.033027 -0.000171 4 C -0.002546 0.000146 0.000005 0.000870 0.000258 5 C 0.000139 -0.002551 0.000005 0.000256 0.000861 6 C 0.002268 -0.034790 -0.000134 -0.000162 -0.032926 7 H 0.000013 -0.000176 -0.000005 -0.000046 0.000090 8 H -0.000176 0.000013 -0.000005 0.000098 -0.000046 9 H -0.000553 -0.000062 0.000001 0.001673 -0.000020 10 H 0.008629 -0.000586 0.000000 0.000186 -0.000005 11 H 0.000025 -0.000344 0.000000 -0.000001 -0.000042 12 H -0.000062 -0.000538 0.000001 -0.000020 0.001668 13 H -0.000586 0.008626 0.000000 -0.000005 0.000186 14 H -0.000344 0.000025 0.000000 -0.000042 -0.000001 15 C 0.005550 0.005554 0.355659 0.250686 0.250595 16 C 0.367974 -0.040686 0.004164 0.226561 -0.036308 17 C -0.040661 0.367992 0.004151 -0.036301 0.226639 18 H -0.000345 -0.000344 -0.059681 -0.044659 -0.044657 19 H 0.562735 -0.001619 0.000066 -0.034811 0.002058 20 H -0.001619 0.562616 0.000066 0.002058 -0.034813 21 H 0.000066 0.000066 0.620097 -0.037553 -0.037536 22 O -0.034811 0.002058 -0.037553 8.234710 -0.040874 23 O 0.002058 -0.034813 -0.037536 -0.040874 8.234498 Mulliken charges: 1 1 C -0.105755 2 C -0.105880 3 C -0.157498 4 C -0.269598 5 C -0.269690 6 C -0.157542 7 H 0.121510 8 H 0.121511 9 H 0.128142 10 H 0.126023 11 H 0.144887 12 H 0.128097 13 H 0.126030 14 H 0.144892 15 C 0.208130 16 C 0.087718 17 C 0.087971 18 H 0.151125 19 H 0.165578 20 H 0.165594 21 H 0.149909 22 O -0.495636 23 O -0.495520 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015755 2 C 0.015631 3 C -0.029357 4 C 0.001317 5 C 0.001228 6 C -0.029444 15 C 0.509164 16 C 0.253296 17 C 0.253565 22 O -0.495636 23 O -0.495520 APT charges: 1 1 C -0.497260 2 C -0.497505 3 C -0.482245 4 C -0.945872 5 C -0.945954 6 C -0.482066 7 H 0.489259 8 H 0.489197 9 H 0.466464 10 H 0.407864 11 H 0.558187 12 H 0.466481 13 H 0.407742 14 H 0.558078 15 C -0.524149 16 C -0.353825 17 C -0.353644 18 H 0.304456 19 H 0.483288 20 H 0.483155 21 H 0.634362 22 O -0.333165 23 O -0.332847 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.008001 2 C -0.008308 3 C -0.015781 4 C 0.020070 5 C 0.019975 6 C -0.015585 15 C 0.414669 16 C 0.129462 17 C 0.129511 22 O -0.333165 23 O -0.332847 Electronic spatial extent (au): = 1410.9049 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4377 Y= 0.0001 Z= -0.6647 Tot= 0.7959 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6253 YY= -66.2824 ZZ= -62.7797 XY= -0.0040 XZ= 3.8731 YZ= -0.0038 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0628 YY= -1.7199 ZZ= 1.7827 XY= -0.0040 XZ= 3.8731 YZ= -0.0038 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.3739 YYY= 0.0052 ZZZ= -3.1487 XYY= -4.3859 XXY= -0.0125 XXZ= 2.3015 XZZ= 9.8003 YZZ= -0.0071 YYZ= -2.9604 XYZ= -0.0109 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.7181 YYYY= -455.1770 ZZZZ= -374.2022 XXXY= -0.0508 XXXZ= 9.5884 YYYX= 0.0115 YYYZ= -0.0043 ZZZX= 10.5885 ZZZY= 0.0063 XXYY= -266.3840 XXZZ= -239.5894 YYZZ= -133.2990 XXYZ= -0.0025 YYXZ= 2.6228 ZZXY= 0.0018 N-N= 6.586032478242D+02 E-N=-2.482275596463D+03 KE= 4.957891755580D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.163937 29.027138 2 O -19.163870 29.027141 3 O -10.286457 15.889738 4 O -10.242682 15.882573 5 O -10.242146 15.893708 6 O -10.187145 15.885104 7 O -10.187110 15.885867 8 O -10.186832 15.885248 9 O -10.186667 15.891351 10 O -10.168972 15.876904 11 O -10.168462 15.886259 12 O -1.082301 2.281185 13 O -0.993387 2.765544 14 O -0.837186 1.387763 15 O -0.757769 1.701623 16 O -0.738124 1.479135 17 O -0.733939 1.508622 18 O -0.638596 1.878901 19 O -0.608261 1.658202 20 O -0.605050 1.474460 21 O -0.588934 1.404248 22 O -0.528070 1.220365 23 O -0.500992 1.094765 24 O -0.491872 1.131490 25 O -0.473676 1.379845 26 O -0.455839 1.073723 27 O -0.443111 1.579167 28 O -0.425377 1.499294 29 O -0.410443 1.463078 30 O -0.399146 1.225084 31 O -0.392706 1.412791 32 O -0.383717 1.619093 33 O -0.360422 1.478049 34 O -0.355805 1.406777 35 O -0.342287 2.176052 36 O -0.331821 1.831728 37 O -0.323120 1.599454 38 O -0.319419 1.390300 39 O -0.273355 1.543113 40 O -0.198839 1.477085 41 O -0.186872 1.722621 42 V 0.005927 1.530684 43 V 0.019098 1.559230 44 V 0.078061 0.905414 45 V 0.101094 1.301811 46 V 0.106976 1.765882 47 V 0.113313 0.960034 48 V 0.129688 1.412818 49 V 0.136535 1.020798 50 V 0.141432 1.650614 51 V 0.145591 1.326923 52 V 0.165784 1.506810 53 V 0.171162 1.266025 54 V 0.177467 2.081718 55 V 0.186041 1.325473 56 V 0.193995 1.257335 57 V 0.201061 1.189952 58 V 0.204916 1.857742 59 V 0.242636 1.294912 60 V 0.243550 1.344111 61 V 0.246200 1.479846 62 V 0.309025 1.659811 63 V 0.313261 1.479077 64 V 0.327755 1.969964 65 V 0.360821 2.360503 66 V 0.434718 1.985425 67 V 0.467520 1.773595 68 V 0.477454 1.914362 69 V 0.497649 1.773071 70 V 0.506204 2.037291 71 V 0.524939 2.185329 72 V 0.535787 2.539149 73 V 0.537509 1.838530 74 V 0.567291 1.920475 75 V 0.568556 2.043450 76 V 0.577411 1.970607 77 V 0.583396 2.334075 78 V 0.604429 2.045868 79 V 0.641473 2.022227 80 V 0.652264 2.614740 81 V 0.659472 2.489269 82 V 0.688206 2.482626 83 V 0.702202 2.264526 84 V 0.726623 2.406895 85 V 0.744908 2.523386 86 V 0.774380 2.631471 87 V 0.775899 2.353655 88 V 0.801068 2.692989 89 V 0.816248 2.476497 90 V 0.837221 2.554445 91 V 0.837932 2.585347 92 V 0.848574 2.555758 93 V 0.848763 2.769584 94 V 0.863247 2.746176 95 V 0.864895 2.527280 96 V 0.880499 2.371437 97 V 0.884226 2.798419 98 V 0.892385 2.699306 99 V 0.893247 2.452201 100 V 0.907819 2.747414 101 V 0.938222 2.572071 102 V 0.944828 2.524528 103 V 0.954399 2.755089 104 V 0.962556 2.530020 105 V 0.982519 2.441659 106 V 1.029860 2.690028 107 V 1.064454 2.450858 108 V 1.086254 2.994008 109 V 1.122041 2.877289 110 V 1.144905 2.503381 111 V 1.147204 2.553931 112 V 1.196585 2.585913 113 V 1.224693 2.451642 114 V 1.231770 2.876322 115 V 1.245482 2.478637 116 V 1.297422 2.511408 117 V 1.344876 2.607479 118 V 1.374646 3.124172 119 V 1.431259 2.578118 120 V 1.440129 2.656739 121 V 1.463563 2.576163 122 V 1.476340 2.705561 123 V 1.480443 2.654455 124 V 1.543884 2.793703 125 V 1.580748 2.915896 126 V 1.633083 2.802610 127 V 1.652800 2.866636 128 V 1.657502 2.802609 129 V 1.710545 2.860731 130 V 1.726726 2.975182 131 V 1.756298 2.871138 132 V 1.763781 3.101072 133 V 1.787090 3.000161 134 V 1.854111 3.079384 135 V 1.867168 3.244040 136 V 1.890520 3.359332 137 V 1.904257 3.244884 138 V 1.937036 3.850777 139 V 1.971097 3.351425 140 V 1.985228 3.390131 141 V 1.994320 3.626916 142 V 2.016980 3.348532 143 V 2.027826 3.710009 144 V 2.029063 3.574056 145 V 2.070520 3.515235 146 V 2.094946 3.415750 147 V 2.120205 3.509885 148 V 2.152123 3.660090 149 V 2.172410 3.668713 150 V 2.198734 3.524767 151 V 2.241581 3.550210 152 V 2.248874 3.642937 153 V 2.288180 3.667038 154 V 2.297460 3.636221 155 V 2.319312 3.622375 156 V 2.328107 3.671588 157 V 2.367119 3.732831 158 V 2.406997 3.698377 159 V 2.410522 3.830533 160 V 2.447954 3.862691 161 V 2.458532 3.838765 162 V 2.462218 3.861175 163 V 2.515058 3.921185 164 V 2.548445 4.010619 165 V 2.594692 4.321080 166 V 2.632891 4.380269 167 V 2.658513 4.255521 168 V 2.685541 4.264790 169 V 2.695464 4.394555 170 V 2.700905 4.328855 171 V 2.735176 4.248742 172 V 2.755509 4.280789 173 V 2.839758 4.447437 174 V 2.853378 4.627082 175 V 2.869583 4.634583 176 V 2.939294 4.756057 177 V 3.125333 4.954190 178 V 3.132958 4.821476 179 V 4.016005 10.859639 180 V 4.118453 10.602718 181 V 4.151365 10.153201 182 V 4.247201 10.260349 183 V 4.287181 10.375045 184 V 4.389981 10.568826 185 V 4.421298 10.507567 186 V 4.464743 10.424828 187 V 4.521897 10.546732 188 V 4.645707 10.712719 189 V 4.892696 11.636635 Total kinetic energy from orbitals= 4.957891755580D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 158.804 0.034 173.588 -16.432 0.033 165.687 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 -0.004930337 0.015283678 0.013706454 2 6 -0.004992136 -0.015266924 0.013692668 3 6 0.011004545 -0.001632826 -0.018263930 4 6 -0.014051662 0.008933797 -0.000076718 5 6 -0.014051474 -0.008907851 -0.000116229 6 6 0.011018237 0.001659512 -0.018277217 7 1 0.001474995 -0.000389372 -0.000144744 8 1 0.001480961 0.000387625 -0.000135335 9 1 -0.001654780 0.000138351 0.003612951 10 1 0.000772962 0.000217030 0.004946435 11 1 0.005672113 0.002514470 -0.003755555 12 1 -0.001653027 -0.000174047 0.003616454 13 1 0.000763611 -0.000227477 0.004952335 14 1 0.005674497 -0.002515804 -0.003756418 15 6 -0.022882008 0.000028042 -0.021287103 16 6 0.004291323 0.014636893 0.020491757 17 6 0.004290499 -0.014662419 0.020485240 18 1 0.008498251 -0.000002433 -0.002826756 19 1 0.000358368 -0.003918449 -0.011761302 20 1 0.000363371 0.003913353 -0.011787800 21 1 0.000565458 -0.000007376 0.007630277 22 8 0.003990511 -0.018080390 -0.000488501 23 8 0.003995722 0.018072618 -0.000456965 ------------------------------------------------------------------- Cartesian Forces: Max 0.022882008 RMS 0.009300075 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015477272 RMS 0.003591899 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 --- -0.04160 0.00022 0.00190 0.00241 0.00411 Eigenvalues --- 0.01345 0.01408 0.01498 0.01582 0.02299 Eigenvalues --- 0.02372 0.02529 0.02905 0.03345 0.03487 Eigenvalues --- 0.03606 0.04080 0.04375 0.04645 0.05189 Eigenvalues --- 0.05196 0.05539 0.07205 0.07278 0.07504 Eigenvalues --- 0.07651 0.07883 0.08526 0.09267 0.09516 Eigenvalues --- 0.09585 0.10108 0.10658 0.10979 0.11817 Eigenvalues --- 0.11896 0.12700 0.14578 0.18653 0.19123 Eigenvalues --- 0.23562 0.25504 0.25894 0.26151 0.28653 Eigenvalues --- 0.29815 0.29993 0.30413 0.31515 0.31911 Eigenvalues --- 0.32176 0.32740 0.33970 0.35266 0.35278 Eigenvalues --- 0.35974 0.36064 0.37418 0.38794 0.39132 Eigenvalues --- 0.41545 0.41728 0.43886 Eigenvectors required to have negative eigenvalues: R8 R16 D73 D75 D79 1 -0.55224 -0.55151 -0.18634 0.18632 0.14243 D82 R21 D11 D5 D14 1 -0.14224 0.13193 0.12187 -0.12177 0.12044 RFO step: Lambda0=4.223179305D-03 Lambda=-1.19718083D-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)= 0.03929825 RMS(Int)= 0.00049669 Iteration 2 RMS(Cart)= 0.00048877 RMS(Int)= 0.00016077 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66068 -0.01158 0.00000 0.00277 0.00248 2.66316 R2 2.62347 0.01193 0.00000 -0.00446 -0.00460 2.61887 R3 2.05229 0.00071 0.00000 0.00191 0.00191 2.05420 R4 2.62371 0.01191 0.00000 -0.00455 -0.00469 2.61901 R5 2.05225 0.00072 0.00000 0.00193 0.00193 2.05418 R6 2.85375 0.00361 0.00000 0.00560 0.00556 2.85930 R7 2.05838 -0.00043 0.00000 -0.00078 -0.00078 2.05760 R8 4.04565 0.00084 0.00000 0.18402 0.18414 4.22979 R9 2.91503 0.00339 0.00000 0.01877 0.01866 2.93369 R10 2.08943 -0.00451 0.00000 -0.01015 -0.01015 2.07928 R11 2.10003 -0.00712 0.00000 -0.01745 -0.01745 2.08258 R12 2.85360 0.00361 0.00000 0.00567 0.00562 2.85923 R13 2.10005 -0.00712 0.00000 -0.01745 -0.01745 2.08259 R14 2.08945 -0.00451 0.00000 -0.01016 -0.01016 2.07929 R15 2.05828 -0.00040 0.00000 -0.00071 -0.00071 2.05757 R16 4.04989 0.00082 0.00000 0.18320 0.18332 4.23321 R17 2.07465 -0.00408 0.00000 -0.00195 -0.00195 2.07271 R18 2.07332 -0.00177 0.00000 0.00231 0.00231 2.07563 R19 2.74581 -0.01548 0.00000 -0.04365 -0.04345 2.70236 R20 2.74597 -0.01548 0.00000 -0.04369 -0.04349 2.70248 R21 2.64436 0.00248 0.00000 -0.02289 -0.02274 2.62163 R22 2.02819 0.00529 0.00000 0.00883 0.00883 2.03702 R23 2.66746 -0.00893 0.00000 -0.03083 -0.03091 2.63655 R24 2.02804 0.00531 0.00000 0.00890 0.00890 2.03694 R25 2.66708 -0.00893 0.00000 -0.03071 -0.03079 2.63629 A1 2.06028 -0.00029 0.00000 0.00498 0.00482 2.06510 A2 2.09690 0.00015 0.00000 -0.00213 -0.00225 2.09466 A3 2.10993 -0.00012 0.00000 -0.00754 -0.00762 2.10231 A4 2.06016 -0.00030 0.00000 0.00496 0.00480 2.06497 A5 2.09699 0.00015 0.00000 -0.00217 -0.00229 2.09470 A6 2.10993 -0.00011 0.00000 -0.00750 -0.00758 2.10235 A7 2.09428 0.00006 0.00000 0.00592 0.00607 2.10035 A8 2.09646 -0.00077 0.00000 -0.00750 -0.00765 2.08881 A9 1.70281 0.00252 0.00000 0.00308 0.00310 1.70591 A10 2.01599 -0.00079 0.00000 0.00429 0.00428 2.02027 A11 1.66274 0.00101 0.00000 -0.01275 -0.01292 1.64982 A12 1.71212 0.00002 0.00000 0.00307 0.00326 1.71537 A13 1.96885 -0.00150 0.00000 -0.00029 -0.00049 1.96836 A14 1.93899 -0.00149 0.00000 -0.00835 -0.00828 1.93071 A15 1.87870 0.00169 0.00000 0.00318 0.00324 1.88194 A16 1.92718 0.00171 0.00000 0.00914 0.00913 1.93632 A17 1.90601 0.00023 0.00000 -0.00329 -0.00315 1.90287 A18 1.83856 -0.00054 0.00000 -0.00056 -0.00059 1.83798 A19 1.96890 -0.00151 0.00000 -0.00032 -0.00052 1.96838 A20 1.90599 0.00022 0.00000 -0.00330 -0.00316 1.90284 A21 1.92718 0.00172 0.00000 0.00918 0.00917 1.93634 A22 1.87872 0.00170 0.00000 0.00323 0.00328 1.88200 A23 1.93896 -0.00149 0.00000 -0.00835 -0.00828 1.93068 A24 1.83855 -0.00055 0.00000 -0.00059 -0.00062 1.83793 A25 2.09460 0.00006 0.00000 0.00584 0.00599 2.10059 A26 2.09668 -0.00076 0.00000 -0.00757 -0.00772 2.08896 A27 1.70192 0.00252 0.00000 0.00324 0.00325 1.70517 A28 2.01610 -0.00078 0.00000 0.00427 0.00425 2.02035 A29 1.66199 0.00102 0.00000 -0.01261 -0.01277 1.64921 A30 1.71219 0.00001 0.00000 0.00317 0.00335 1.71554 A31 2.03079 -0.00764 0.00000 -0.07377 -0.07369 1.95710 A32 1.89748 0.00171 0.00000 0.01534 0.01503 1.91251 A33 1.89733 0.00171 0.00000 0.01535 0.01504 1.91238 A34 1.88613 0.00076 0.00000 0.01878 0.01839 1.90452 A35 1.88612 0.00076 0.00000 0.01878 0.01839 1.90450 A36 1.85873 0.00364 0.00000 0.01215 0.01206 1.87079 A37 1.88289 -0.00060 0.00000 -0.00888 -0.00866 1.87423 A38 1.53382 0.00226 0.00000 0.00115 0.00031 1.53413 A39 1.77893 0.00558 0.00000 0.01668 0.01660 1.79553 A40 2.29922 -0.00320 0.00000 -0.03804 -0.03812 2.26110 A41 1.90608 -0.00307 0.00000 -0.00135 -0.00143 1.90465 A42 1.94713 0.00302 0.00000 0.03839 0.03852 1.98566 A43 1.88220 -0.00062 0.00000 -0.00882 -0.00860 1.87360 A44 1.53254 0.00226 0.00000 0.00145 0.00062 1.53315 A45 1.77880 0.00558 0.00000 0.01676 0.01667 1.79548 A46 2.29989 -0.00319 0.00000 -0.03821 -0.03829 2.26159 A47 1.90632 -0.00306 0.00000 -0.00138 -0.00146 1.90486 A48 1.94743 0.00303 0.00000 0.03835 0.03847 1.98590 A49 1.86977 0.00120 0.00000 -0.00279 -0.00280 1.86697 A50 1.86978 0.00119 0.00000 -0.00282 -0.00283 1.86695 D1 -0.00034 0.00000 0.00000 0.00004 0.00004 -0.00030 D2 -2.95181 0.00154 0.00000 0.02835 0.02847 -2.92334 D3 2.95132 -0.00154 0.00000 -0.02820 -0.02833 2.92299 D4 -0.00014 0.00000 0.00000 0.00010 0.00010 -0.00004 D5 -0.61813 -0.00354 0.00000 0.01818 0.01814 -0.59999 D6 2.95002 0.00062 0.00000 0.01038 0.01033 2.96035 D7 1.13594 -0.00077 0.00000 0.00669 0.00649 1.14243 D8 2.71487 -0.00202 0.00000 0.04602 0.04603 2.76090 D9 -0.00016 0.00214 0.00000 0.03822 0.03821 0.03805 D10 -1.81424 0.00074 0.00000 0.03453 0.03437 -1.77987 D11 0.61896 0.00355 0.00000 -0.01825 -0.01822 0.60074 D12 -2.95097 -0.00061 0.00000 -0.01002 -0.00997 -2.96094 D13 -1.13647 0.00079 0.00000 -0.00653 -0.00632 -1.14279 D14 -2.71423 0.00202 0.00000 -0.04615 -0.04617 -2.76040 D15 -0.00097 -0.00214 0.00000 -0.03792 -0.03792 -0.03889 D16 1.81352 -0.00074 0.00000 -0.03443 -0.03427 1.77925 D17 -0.58919 -0.00301 0.00000 0.01898 0.01890 -0.57029 D18 -2.76393 -0.00297 0.00000 0.01358 0.01362 -2.75031 D19 1.51472 -0.00251 0.00000 0.01685 0.01686 1.53157 D20 2.96182 0.00097 0.00000 0.01393 0.01381 2.97563 D21 0.78708 0.00101 0.00000 0.00853 0.00853 0.79561 D22 -1.21745 0.00147 0.00000 0.01180 0.01177 -1.20569 D23 1.18894 0.00058 0.00000 0.01611 0.01590 1.20484 D24 -0.98580 0.00062 0.00000 0.01071 0.01062 -0.97518 D25 -2.99034 0.00109 0.00000 0.01398 0.01386 -2.97648 D26 0.99913 -0.00062 0.00000 -0.00376 -0.00365 0.99547 D27 -2.95449 -0.00331 0.00000 -0.04668 -0.04663 -3.00112 D28 -1.00677 0.00050 0.00000 -0.00643 -0.00620 -1.01296 D29 -1.11696 -0.00138 0.00000 -0.00772 -0.00773 -1.12469 D30 1.21260 -0.00407 0.00000 -0.05064 -0.05071 1.16189 D31 -3.12286 -0.00025 0.00000 -0.01039 -0.01027 -3.13313 D32 3.12874 -0.00078 0.00000 -0.01003 -0.01002 3.11872 D33 -0.82488 -0.00347 0.00000 -0.05295 -0.05299 -0.87788 D34 1.12284 0.00034 0.00000 -0.01270 -0.01256 1.11028 D35 0.00068 0.00000 0.00000 -0.00007 -0.00007 0.00061 D36 2.08893 0.00132 0.00000 0.00154 0.00158 2.09051 D37 -2.18049 0.00176 0.00000 0.00408 0.00415 -2.17634 D38 2.18186 -0.00176 0.00000 -0.00421 -0.00429 2.17757 D39 -2.01308 -0.00044 0.00000 -0.00260 -0.00264 -2.01571 D40 0.00069 0.00000 0.00000 -0.00006 -0.00006 0.00062 D41 -2.08753 -0.00132 0.00000 -0.00165 -0.00169 -2.08922 D42 0.00072 0.00000 0.00000 -0.00004 -0.00004 0.00068 D43 2.01448 0.00044 0.00000 0.00250 0.00253 2.01702 D44 0.58799 0.00300 0.00000 -0.01889 -0.01881 0.56918 D45 -2.96131 -0.00098 0.00000 -0.01426 -0.01414 -2.97545 D46 -1.18870 -0.00059 0.00000 -0.01626 -0.01606 -1.20476 D47 -1.51594 0.00251 0.00000 -0.01676 -0.01676 -1.53270 D48 1.21795 -0.00147 0.00000 -0.01212 -0.01209 1.20586 D49 2.99056 -0.00109 0.00000 -0.01413 -0.01401 2.97655 D50 2.76273 0.00297 0.00000 -0.01347 -0.01351 2.74922 D51 -0.78657 -0.00101 0.00000 -0.00884 -0.00884 -0.79540 D52 0.98604 -0.00062 0.00000 -0.01084 -0.01076 0.97528 D53 -0.99951 0.00063 0.00000 0.00380 0.00369 -0.99582 D54 2.95409 0.00332 0.00000 0.04672 0.04667 3.00076 D55 1.00634 -0.00050 0.00000 0.00648 0.00624 1.01258 D56 1.11659 0.00138 0.00000 0.00775 0.00776 1.12435 D57 -1.21300 0.00406 0.00000 0.05068 0.05074 -1.16226 D58 3.12244 0.00025 0.00000 0.01043 0.01031 3.13275 D59 -3.12914 0.00079 0.00000 0.01009 0.01007 -3.11907 D60 0.82446 0.00347 0.00000 0.05301 0.05305 0.87751 D61 -1.12329 -0.00034 0.00000 0.01276 0.01262 -1.11067 D62 -1.88876 -0.00396 0.00000 -0.05226 -0.05248 -1.94124 D63 2.17566 0.00393 0.00000 0.01699 0.01726 2.19292 D64 0.15279 0.00084 0.00000 -0.02010 -0.02011 0.13269 D65 1.88922 0.00396 0.00000 0.05218 0.05240 1.94162 D66 -2.17531 -0.00393 0.00000 -0.01706 -0.01733 -2.19264 D67 -0.15244 -0.00084 0.00000 0.02004 0.02004 -0.13240 D68 0.00024 0.00000 0.00000 -0.00002 -0.00002 0.00022 D69 1.80687 0.00092 0.00000 -0.02756 -0.02723 1.77964 D70 -1.91960 -0.00472 0.00000 -0.01448 -0.01443 -1.93402 D71 -1.80856 -0.00091 0.00000 0.02802 0.02769 -1.78087 D72 -0.00194 0.00000 0.00000 0.00048 0.00048 -0.00146 D73 2.55479 -0.00563 0.00000 0.01356 0.01328 2.56806 D74 1.92044 0.00473 0.00000 0.01435 0.01429 1.93474 D75 -2.55612 0.00564 0.00000 -0.01319 -0.01292 -2.56903 D76 0.00060 0.00000 0.00000 -0.00011 -0.00011 0.00049 D77 1.89181 0.00059 0.00000 0.01095 0.01103 1.90285 D78 -0.09696 -0.00019 0.00000 0.01355 0.01346 -0.08351 D79 -2.77773 0.00602 0.00000 0.02773 0.02782 -2.74992 D80 -1.89204 -0.00058 0.00000 -0.01086 -0.01094 -1.90298 D81 0.09600 0.00018 0.00000 -0.01337 -0.01327 0.08273 D82 2.77890 -0.00602 0.00000 -0.02796 -0.02806 2.75084 Item Value Threshold Converged? Maximum Force 0.015477 0.000450 NO RMS Force 0.003592 0.000300 NO Maximum Displacement 0.190856 0.001800 NO RMS Displacement 0.039254 0.001200 NO Predicted change in Energy=-4.002332D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.657237 -0.705768 1.485169 2 6 0 -0.656308 0.703514 1.486126 3 6 0 -1.031171 1.361892 0.325610 4 6 0 -2.098028 0.777387 -0.574155 5 6 0 -2.098887 -0.775052 -0.575415 6 6 0 -1.033265 -1.362205 0.324021 7 1 0 -0.180735 -1.250398 2.296324 8 1 0 -0.179143 1.246451 2.298010 9 1 0 -0.878966 2.436823 0.242404 10 1 0 -2.000985 1.171453 -1.596886 11 1 0 -3.077587 -1.134041 -0.217910 12 1 0 -0.882020 -2.437120 0.239089 13 1 0 -2.001643 -1.167594 -1.598717 14 1 0 -3.076070 1.136908 -0.215407 15 6 0 2.441750 -0.000751 0.278582 16 6 0 0.672461 0.694224 -0.963527 17 6 0 0.672414 -0.693081 -0.964801 18 1 0 2.338652 -0.001597 1.370554 19 1 0 0.320541 1.381328 -1.715861 20 1 0 0.319507 -1.379167 -1.717542 21 1 0 3.493579 -0.000801 -0.037781 22 8 0 1.789622 1.150738 -0.263431 23 8 0 1.789012 -1.151179 -0.265115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409283 0.000000 3 C 2.399922 1.385922 0.000000 4 C 2.918296 2.515705 1.513079 0.000000 5 C 2.515783 2.918414 2.553114 1.552440 0.000000 6 C 1.385847 2.399954 2.724098 2.553096 1.513038 7 H 1.087036 2.168032 3.380978 4.003446 3.485993 8 H 2.168051 1.087025 2.151660 3.485897 4.003556 9 H 3.386667 2.144944 1.088838 2.215086 3.531738 10 H 3.850803 3.395892 2.161665 1.100310 2.200424 11 H 2.990316 3.484671 3.273058 2.177155 1.102060 12 H 2.144953 3.386684 3.802922 3.531727 2.215096 13 H 3.395743 3.850614 3.323123 2.200447 1.100315 14 H 3.483988 2.989697 2.127188 1.102053 2.177173 15 C 3.399503 3.398840 3.730976 4.684255 4.684681 16 C 3.118363 2.786847 2.238306 2.798953 3.160660 17 C 2.787559 3.118176 2.964839 3.160733 2.799723 18 H 3.079666 3.079014 3.782422 4.906408 4.906809 19 H 3.944442 3.415610 2.448490 2.741845 3.435727 20 H 3.415385 3.943763 3.675895 3.435482 2.741904 21 H 4.477235 4.476597 4.739445 5.670921 5.671348 22 O 3.534309 3.040318 2.889365 3.917878 4.350460 23 O 3.040726 3.533598 3.823337 4.350167 3.918356 6 7 8 9 10 6 C 0.000000 7 H 2.151578 0.000000 8 H 3.381012 2.496850 0.000000 9 H 3.803036 4.278051 2.476340 0.000000 10 H 3.323521 4.933128 4.300576 2.498615 0.000000 11 H 2.127205 3.837533 4.516367 4.218636 2.894123 12 H 1.088820 2.476353 4.278070 4.873945 4.200557 13 H 2.161609 4.300455 4.932910 4.200232 2.339047 14 H 3.272552 4.515638 3.836855 2.593576 1.750852 15 C 3.732472 3.536994 3.535912 4.119493 4.962795 16 C 2.965836 3.890518 3.415817 2.626375 2.788585 17 C 2.240119 3.416636 3.890099 3.696001 3.320103 18 H 3.783690 2.960383 2.959237 4.191859 5.386483 19 H 3.677076 4.824406 4.047103 2.527388 2.334028 20 H 2.449135 4.046968 4.823607 4.454156 3.450348 21 H 4.740953 4.528811 4.527741 5.013947 5.830542 22 O 3.824745 4.024936 3.232055 3.005203 4.018363 23 O 2.890823 3.232757 4.023912 4.499937 4.640292 11 12 13 14 15 11 H 0.000000 12 H 2.593718 0.000000 13 H 1.750831 2.498556 0.000000 14 H 2.270950 4.218304 2.894592 0.000000 15 C 5.656317 4.121274 4.962813 5.655495 0.000000 16 C 4.238084 3.697027 3.319739 3.848004 2.270728 17 C 3.849000 2.628172 2.788834 4.238111 2.270654 18 H 5.756847 4.193413 5.386491 5.755925 1.096828 19 H 4.485333 4.455169 3.450111 3.721299 3.222961 20 H 3.721456 2.528110 2.333800 4.485196 3.223113 21 H 6.670599 5.015792 5.830557 6.669799 1.098377 22 O 5.376989 4.501436 4.640188 4.865949 1.430026 23 O 4.866857 3.007038 4.018436 5.376507 1.430090 16 17 18 19 20 16 C 0.000000 17 C 1.387305 0.000000 18 H 2.950981 2.950996 0.000000 19 H 1.077946 2.234072 3.938428 0.000000 20 H 2.234293 1.077904 3.938399 2.760495 0.000000 21 H 3.049388 3.049194 1.821336 3.846350 3.846586 22 O 1.395202 2.267100 2.073455 2.078684 3.267430 23 O 2.267151 1.395064 2.073417 3.267210 2.078694 21 22 23 21 H 0.000000 22 O 2.068919 0.000000 23 O 2.068961 2.301918 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 -0.700701 -0.705541 1.465202 2 6 0 -0.699898 0.703741 1.465923 3 6 0 -1.041327 1.361878 0.294998 4 6 0 -2.081866 0.777129 -0.634923 5 6 0 -2.082580 -0.775311 -0.635918 6 6 0 -1.043185 -1.362219 0.293856 7 1 0 -0.247651 -1.249986 2.289806 8 1 0 -0.246281 1.246863 2.291074 9 1 0 -0.886870 2.436805 0.215998 10 1 0 -1.955522 1.171013 -1.654518 11 1 0 -3.071117 -1.134308 -0.306598 12 1 0 -0.889489 -2.437138 0.213502 13 1 0 -1.955964 -1.168033 -1.655933 14 1 0 -3.069831 1.136641 -0.304475 15 6 0 2.431607 -0.000513 0.347972 16 6 0 0.698668 0.694101 -0.944561 17 6 0 0.698754 -0.693204 -0.945578 18 1 0 2.297195 -0.001166 1.436533 19 1 0 0.368449 1.381041 -1.706819 20 1 0 0.367656 -1.379454 -1.708016 21 1 0 3.492087 -0.000542 0.061943 22 8 0 1.795233 1.150828 -0.212758 23 8 0 1.794831 -1.151090 -0.214032 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9376579 1.0404492 0.9659759 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 653.9171313311 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 0.000095 0.013845 -0.000032 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=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489121499 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 -0.002915218 0.004719004 0.004937154 2 6 -0.002933743 -0.004715926 0.004934410 3 6 0.004610194 -0.000718064 -0.006805753 4 6 -0.004728114 0.002884809 0.000227055 5 6 -0.004726510 -0.002878074 0.000216827 6 6 0.004628467 0.000735591 -0.006820103 7 1 0.000906728 -0.000057557 -0.000293432 8 1 0.000908636 0.000056794 -0.000291171 9 1 -0.000907091 0.000167191 0.001927833 10 1 0.000436216 0.000033135 0.001382473 11 1 0.001481167 0.000605263 -0.001114791 12 1 -0.000910300 -0.000178507 0.001932993 13 1 0.000432931 -0.000035302 0.001383623 14 1 0.001481690 -0.000606788 -0.001114706 15 6 -0.005970090 0.000008176 -0.006588007 16 6 0.000447583 0.006637281 0.006958659 17 6 0.000422220 -0.006654078 0.006966805 18 1 0.002966496 -0.000000519 -0.000671818 19 1 0.000153076 -0.002436823 -0.004634813 20 1 0.000166232 0.002438020 -0.004646556 21 1 0.000466856 -0.000002397 0.002492244 22 8 0.001792217 -0.004435635 -0.000191799 23 8 0.001790355 0.004434407 -0.000187127 ------------------------------------------------------------------- Cartesian Forces: Max 0.006966805 RMS 0.003213046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003896198 RMS 0.001175752 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 --- -0.04019 0.00022 0.00190 0.00249 0.00411 Eigenvalues --- 0.01344 0.01406 0.01498 0.01585 0.02297 Eigenvalues --- 0.02372 0.02529 0.02883 0.03275 0.03487 Eigenvalues --- 0.03606 0.04080 0.04366 0.04644 0.05189 Eigenvalues --- 0.05193 0.05490 0.07203 0.07278 0.07504 Eigenvalues --- 0.07638 0.07910 0.08525 0.09236 0.09515 Eigenvalues --- 0.09550 0.10089 0.10656 0.10976 0.11813 Eigenvalues --- 0.11889 0.12697 0.14576 0.18650 0.19102 Eigenvalues --- 0.23560 0.25516 0.25893 0.26144 0.28657 Eigenvalues --- 0.29814 0.29991 0.30415 0.31515 0.31911 Eigenvalues --- 0.32138 0.32741 0.33970 0.35266 0.35278 Eigenvalues --- 0.35974 0.36065 0.37513 0.38794 0.39130 Eigenvalues --- 0.41543 0.41745 0.43867 Eigenvectors required to have negative eigenvalues: R8 R16 D75 D73 D79 1 -0.55938 -0.55870 0.17959 -0.17958 0.14579 D82 R21 D11 D5 D14 1 -0.14566 0.12718 0.11965 -0.11956 0.11610 RFO step: Lambda0=5.928157695D-04 Lambda=-2.37183741D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03506877 RMS(Int)= 0.00048853 Iteration 2 RMS(Cart)= 0.00053779 RMS(Int)= 0.00009800 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009800 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66316 -0.00350 0.00000 0.00357 0.00346 2.66662 R2 2.61887 0.00390 0.00000 -0.00442 -0.00446 2.61441 R3 2.05420 0.00021 0.00000 0.00079 0.00079 2.05499 R4 2.61901 0.00389 0.00000 -0.00459 -0.00464 2.61438 R5 2.05418 0.00021 0.00000 0.00082 0.00082 2.05500 R6 2.85930 0.00122 0.00000 0.00293 0.00292 2.86223 R7 2.05760 -0.00011 0.00000 -0.00006 -0.00006 2.05755 R8 4.22979 0.00085 0.00000 0.11219 0.11223 4.34202 R9 2.93369 0.00109 0.00000 0.01024 0.01022 2.94391 R10 2.07928 -0.00123 0.00000 -0.00383 -0.00383 2.07546 R11 2.08258 -0.00188 0.00000 -0.00628 -0.00628 2.07630 R12 2.85923 0.00122 0.00000 0.00302 0.00301 2.86224 R13 2.08259 -0.00187 0.00000 -0.00630 -0.00630 2.07629 R14 2.07929 -0.00123 0.00000 -0.00383 -0.00383 2.07546 R15 2.05757 -0.00010 0.00000 -0.00002 -0.00002 2.05755 R16 4.23321 0.00084 0.00000 0.10925 0.10928 4.34249 R17 2.07271 -0.00095 0.00000 0.00072 0.00072 2.07342 R18 2.07563 -0.00027 0.00000 0.00265 0.00265 2.07828 R19 2.70236 -0.00360 0.00000 -0.01183 -0.01179 2.69057 R20 2.70248 -0.00360 0.00000 -0.01197 -0.01193 2.69055 R21 2.62163 0.00190 0.00000 -0.00997 -0.00991 2.61172 R22 2.03702 0.00163 0.00000 0.00456 0.00456 2.04158 R23 2.63655 -0.00146 0.00000 -0.01154 -0.01156 2.62499 R24 2.03694 0.00164 0.00000 0.00464 0.00464 2.04159 R25 2.63629 -0.00147 0.00000 -0.01125 -0.01126 2.62502 A1 2.06510 -0.00011 0.00000 0.00312 0.00306 2.06816 A2 2.09466 0.00005 0.00000 -0.00329 -0.00348 2.09118 A3 2.10231 -0.00008 0.00000 -0.00572 -0.00589 2.09642 A4 2.06497 -0.00011 0.00000 0.00325 0.00319 2.06815 A5 2.09470 0.00005 0.00000 -0.00335 -0.00353 2.09117 A6 2.10235 -0.00008 0.00000 -0.00574 -0.00591 2.09644 A7 2.10035 -0.00010 0.00000 0.00323 0.00328 2.10363 A8 2.08881 -0.00032 0.00000 -0.00962 -0.00972 2.07909 A9 1.70591 0.00112 0.00000 0.00208 0.00211 1.70802 A10 2.02027 -0.00020 0.00000 0.00412 0.00416 2.02442 A11 1.64982 0.00032 0.00000 -0.00937 -0.00945 1.64037 A12 1.71537 0.00007 0.00000 0.01324 0.01332 1.72870 A13 1.96836 -0.00044 0.00000 0.00029 0.00021 1.96857 A14 1.93071 -0.00058 0.00000 -0.00581 -0.00578 1.92493 A15 1.88194 0.00060 0.00000 0.00303 0.00305 1.88499 A16 1.93632 0.00054 0.00000 0.00175 0.00176 1.93807 A17 1.90287 0.00005 0.00000 0.00062 0.00066 1.90353 A18 1.83798 -0.00013 0.00000 0.00027 0.00026 1.83824 A19 1.96838 -0.00044 0.00000 0.00026 0.00017 1.96855 A20 1.90284 0.00004 0.00000 0.00067 0.00070 1.90354 A21 1.93634 0.00055 0.00000 0.00174 0.00174 1.93809 A22 1.88200 0.00060 0.00000 0.00302 0.00304 1.88505 A23 1.93068 -0.00058 0.00000 -0.00582 -0.00579 1.92488 A24 1.83793 -0.00014 0.00000 0.00030 0.00029 1.83822 A25 2.10059 -0.00011 0.00000 0.00303 0.00309 2.10369 A26 2.08896 -0.00032 0.00000 -0.00978 -0.00989 2.07908 A27 1.70517 0.00112 0.00000 0.00269 0.00272 1.70788 A28 2.02035 -0.00020 0.00000 0.00401 0.00404 2.02439 A29 1.64921 0.00032 0.00000 -0.00892 -0.00900 1.64021 A30 1.71554 0.00007 0.00000 0.01334 0.01343 1.72897 A31 1.95710 -0.00267 0.00000 -0.03499 -0.03498 1.92212 A32 1.91251 0.00062 0.00000 0.00436 0.00440 1.91691 A33 1.91238 0.00062 0.00000 0.00450 0.00454 1.91692 A34 1.90452 0.00032 0.00000 0.00996 0.00990 1.91443 A35 1.90450 0.00032 0.00000 0.00998 0.00992 1.91442 A36 1.87079 0.00096 0.00000 0.00815 0.00776 1.87855 A37 1.87423 -0.00033 0.00000 -0.00552 -0.00546 1.86877 A38 1.53413 0.00094 0.00000 0.00978 0.00940 1.54353 A39 1.79553 0.00236 0.00000 0.01195 0.01195 1.80747 A40 2.26110 -0.00151 0.00000 -0.03765 -0.03762 2.22348 A41 1.90465 -0.00104 0.00000 0.00239 0.00227 1.90692 A42 1.98566 0.00117 0.00000 0.02815 0.02811 2.01376 A43 1.87360 -0.00034 0.00000 -0.00491 -0.00484 1.86876 A44 1.53315 0.00095 0.00000 0.01073 0.01039 1.54354 A45 1.79548 0.00236 0.00000 0.01215 0.01215 1.80763 A46 2.26159 -0.00151 0.00000 -0.03819 -0.03815 2.22344 A47 1.90486 -0.00104 0.00000 0.00217 0.00203 1.90689 A48 1.98590 0.00117 0.00000 0.02793 0.02785 2.01376 A49 1.86697 0.00056 0.00000 -0.00233 -0.00278 1.86419 A50 1.86695 0.00056 0.00000 -0.00231 -0.00275 1.86420 D1 -0.00030 0.00000 0.00000 0.00036 0.00036 0.00006 D2 -2.92334 0.00073 0.00000 0.03083 0.03088 -2.89245 D3 2.92299 -0.00073 0.00000 -0.03034 -0.03040 2.89259 D4 -0.00004 0.00000 0.00000 0.00012 0.00012 0.00008 D5 -0.59999 -0.00134 0.00000 0.01171 0.01170 -0.58828 D6 2.96035 0.00040 0.00000 0.01826 0.01819 2.97854 D7 1.14243 -0.00028 0.00000 0.00354 0.00346 1.14589 D8 2.76090 -0.00062 0.00000 0.04223 0.04224 2.80314 D9 0.03805 0.00112 0.00000 0.04878 0.04873 0.08678 D10 -1.77987 0.00043 0.00000 0.03406 0.03400 -1.74587 D11 0.60074 0.00134 0.00000 -0.01239 -0.01238 0.58836 D12 -2.96094 -0.00040 0.00000 -0.01762 -0.01756 -2.97849 D13 -1.14279 0.00029 0.00000 -0.00337 -0.00329 -1.14608 D14 -2.76040 0.00062 0.00000 -0.04268 -0.04269 -2.80309 D15 -0.03889 -0.00112 0.00000 -0.04791 -0.04786 -0.08676 D16 1.77925 -0.00043 0.00000 -0.03365 -0.03359 1.74566 D17 -0.57029 -0.00117 0.00000 0.01262 0.01260 -0.55769 D18 -2.75031 -0.00111 0.00000 0.01459 0.01459 -2.73572 D19 1.53157 -0.00098 0.00000 0.01562 0.01562 1.54719 D20 2.97563 0.00053 0.00000 0.02083 0.02082 2.99645 D21 0.79561 0.00059 0.00000 0.02280 0.02281 0.81843 D22 -1.20569 0.00072 0.00000 0.02383 0.02384 -1.18185 D23 1.20484 0.00032 0.00000 0.00997 0.00992 1.21476 D24 -0.97518 0.00039 0.00000 0.01194 0.01191 -0.96327 D25 -2.97648 0.00051 0.00000 0.01297 0.01294 -2.96354 D26 0.99547 -0.00027 0.00000 -0.00267 -0.00264 0.99284 D27 -3.00112 -0.00161 0.00000 -0.04051 -0.04051 -3.04163 D28 -1.01296 -0.00004 0.00000 -0.00856 -0.00839 -1.02135 D29 -1.12469 -0.00043 0.00000 -0.00439 -0.00441 -1.12910 D30 1.16189 -0.00176 0.00000 -0.04223 -0.04228 1.11962 D31 -3.13313 -0.00019 0.00000 -0.01028 -0.01016 3.13989 D32 3.11872 -0.00030 0.00000 -0.00886 -0.00884 3.10988 D33 -0.87788 -0.00164 0.00000 -0.04669 -0.04671 -0.92459 D34 1.11028 -0.00007 0.00000 -0.01475 -0.01459 1.09569 D35 0.00061 0.00000 0.00000 -0.00030 -0.00030 0.00031 D36 2.09051 0.00050 0.00000 0.00411 0.00412 2.09463 D37 -2.17634 0.00067 0.00000 0.00585 0.00587 -2.17047 D38 2.17757 -0.00068 0.00000 -0.00641 -0.00643 2.17114 D39 -2.01571 -0.00017 0.00000 -0.00199 -0.00201 -2.01772 D40 0.00062 0.00000 0.00000 -0.00025 -0.00025 0.00037 D41 -2.08922 -0.00051 0.00000 -0.00472 -0.00473 -2.09394 D42 0.00068 0.00000 0.00000 -0.00031 -0.00031 0.00038 D43 2.01702 0.00017 0.00000 0.00143 0.00145 2.01847 D44 0.56918 0.00117 0.00000 -0.01198 -0.01196 0.55722 D45 -2.97545 -0.00053 0.00000 -0.02146 -0.02145 -2.99690 D46 -1.20476 -0.00033 0.00000 -0.01028 -0.01023 -1.21498 D47 -1.53270 0.00098 0.00000 -0.01502 -0.01501 -1.54771 D48 1.20586 -0.00072 0.00000 -0.02449 -0.02450 1.18136 D49 2.97655 -0.00052 0.00000 -0.01331 -0.01327 2.96327 D50 2.74922 0.00111 0.00000 -0.01400 -0.01400 2.73522 D51 -0.79540 -0.00059 0.00000 -0.02347 -0.02349 -0.81890 D52 0.97528 -0.00039 0.00000 -0.01230 -0.01227 0.96301 D53 -0.99582 0.00028 0.00000 0.00279 0.00275 -0.99306 D54 3.00076 0.00161 0.00000 0.04069 0.04068 3.04145 D55 1.01258 0.00004 0.00000 0.00875 0.00858 1.02116 D56 1.12435 0.00043 0.00000 0.00452 0.00453 1.12888 D57 -1.16226 0.00176 0.00000 0.04242 0.04246 -1.11980 D58 3.13275 0.00019 0.00000 0.01048 0.01036 -3.14008 D59 -3.11907 0.00031 0.00000 0.00897 0.00895 -3.11012 D60 0.87751 0.00164 0.00000 0.04687 0.04687 0.92438 D61 -1.11067 0.00007 0.00000 0.01493 0.01477 -1.09590 D62 -1.94124 -0.00147 0.00000 -0.06306 -0.06304 -2.00428 D63 2.19292 0.00124 0.00000 -0.02889 -0.02885 2.16407 D64 0.13269 0.00015 0.00000 -0.05059 -0.05059 0.08210 D65 1.94162 0.00148 0.00000 0.06266 0.06265 2.00426 D66 -2.19264 -0.00124 0.00000 0.02859 0.02855 -2.16408 D67 -0.13240 -0.00015 0.00000 0.05029 0.05028 -0.08211 D68 0.00022 0.00000 0.00000 -0.00008 -0.00008 0.00014 D69 1.77964 0.00026 0.00000 -0.00854 -0.00850 1.77114 D70 -1.93402 -0.00208 0.00000 -0.01274 -0.01270 -1.94673 D71 -1.78087 -0.00026 0.00000 0.01007 0.01001 -1.77086 D72 -0.00146 0.00001 0.00000 0.00161 0.00159 0.00013 D73 2.56806 -0.00234 0.00000 -0.00259 -0.00262 2.56545 D74 1.93474 0.00208 0.00000 0.01215 0.01212 1.94685 D75 -2.56903 0.00234 0.00000 0.00370 0.00370 -2.56533 D76 0.00049 0.00000 0.00000 -0.00051 -0.00051 -0.00002 D77 1.90285 0.00032 0.00000 0.03276 0.03273 1.93558 D78 -0.08351 -0.00001 0.00000 0.03232 0.03221 -0.05130 D79 -2.74992 0.00275 0.00000 0.05635 0.05659 -2.69333 D80 -1.90298 -0.00032 0.00000 -0.03265 -0.03262 -1.93560 D81 0.08273 0.00001 0.00000 -0.03151 -0.03140 0.05133 D82 2.75084 -0.00276 0.00000 -0.05733 -0.05762 2.69322 Item Value Threshold Converged? Maximum Force 0.003896 0.000450 NO RMS Force 0.001176 0.000300 NO Maximum Displacement 0.217520 0.001800 NO RMS Displacement 0.035044 0.001200 NO Predicted change in Energy=-9.746819D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.706342 -0.706523 1.509143 2 6 0 -0.705637 0.704592 1.510171 3 6 0 -1.064957 1.365673 0.349204 4 6 0 -2.110101 0.780151 -0.577579 5 6 0 -2.110684 -0.777697 -0.578919 6 6 0 -1.066254 -1.365578 0.347186 7 1 0 -0.214021 -1.248050 2.313462 8 1 0 -0.212707 1.244447 2.315243 9 1 0 -0.922189 2.443295 0.287172 10 1 0 -1.981912 1.175343 -1.594250 11 1 0 -3.096011 -1.136492 -0.250902 12 1 0 -0.924587 -2.443258 0.283638 13 1 0 -1.982416 -1.171252 -1.596219 14 1 0 -3.095042 1.139109 -0.248573 15 6 0 2.486560 -0.001009 0.242070 16 6 0 0.701707 0.691430 -0.956055 17 6 0 0.701247 -0.690633 -0.957020 18 1 0 2.453759 -0.001764 1.338788 19 1 0 0.339556 1.348214 -1.733649 20 1 0 0.338750 -1.346059 -1.735603 21 1 0 3.530017 -0.001100 -0.105373 22 8 0 1.813742 1.148739 -0.260492 23 8 0 1.813015 -1.149614 -0.262101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411115 0.000000 3 C 2.401678 1.383468 0.000000 4 C 2.921497 2.517326 1.514625 0.000000 5 C 2.517389 2.921581 2.559100 1.557849 0.000000 6 C 1.383486 2.401704 2.731252 2.559094 1.514632 7 H 1.087456 2.167896 3.378454 4.008346 3.490621 8 H 2.167892 1.087458 2.146238 3.490573 4.008436 9 H 3.385432 2.136752 1.088806 2.219229 3.540822 10 H 3.847017 3.389382 2.157323 1.098284 2.204958 11 H 2.998857 3.493545 3.278130 2.179967 1.098726 12 H 2.136760 3.385452 3.812081 3.540834 2.219218 13 H 3.389337 3.846896 3.326017 2.204973 1.098288 14 H 3.493108 2.998540 2.128359 1.098729 2.179962 15 C 3.506829 3.506576 3.806911 4.734061 4.734123 16 C 3.164503 2.839553 2.297696 2.838553 3.195326 17 C 2.839634 3.164333 3.009002 3.195443 2.838573 18 H 3.242213 3.241927 3.902630 5.011254 5.011368 19 H 3.978888 3.468292 2.512218 2.767673 3.443338 20 H 3.468371 3.978814 3.697338 3.443641 2.767793 21 H 4.588139 4.587891 4.815443 5.713516 5.713568 22 O 3.595056 3.111235 2.950542 3.953852 4.383340 23 O 3.111398 3.594807 3.870800 4.383419 3.954000 6 7 8 9 10 6 C 0.000000 7 H 2.146241 0.000000 8 H 3.378464 2.492497 0.000000 9 H 3.812068 4.270056 2.460422 0.000000 10 H 3.326241 4.926305 4.291736 2.504089 0.000000 11 H 2.128404 3.859310 4.535131 4.222546 2.896615 12 H 1.088808 2.460409 4.270054 4.886555 4.211730 13 H 2.157299 4.291703 4.926155 4.211436 2.346596 14 H 3.277860 4.534626 3.859029 2.590215 1.746774 15 C 3.807306 3.624763 3.624259 4.194786 4.972235 16 C 3.009220 3.910227 3.441420 2.692895 2.800585 17 C 2.297948 3.441581 3.909930 3.742333 3.329755 18 H 3.903043 3.101655 3.101056 4.298980 5.446417 19 H 3.697410 4.840056 4.087700 2.622007 2.332065 20 H 2.512454 4.087797 4.839853 4.476694 3.429711 21 H 4.815840 4.628548 4.628039 5.094241 5.829419 22 O 3.871102 4.059760 3.278729 3.075895 4.023258 23 O 2.950942 3.279037 4.059283 4.548850 4.645591 11 12 13 14 15 11 H 0.000000 12 H 2.590068 0.000000 13 H 1.746763 2.504169 0.000000 14 H 2.275602 4.222260 2.896870 0.000000 15 C 5.718168 4.195502 4.971973 5.717944 0.000000 16 C 4.273313 3.742719 3.329251 3.887963 2.258468 17 C 3.888002 2.693375 2.800288 4.273367 2.258482 18 H 5.883423 4.299704 5.446247 5.883069 1.097208 19 H 4.491706 4.476915 3.429016 3.747752 3.214576 20 H 3.747778 2.622442 2.331908 4.492021 3.214567 21 H 6.724176 5.094994 5.829133 6.723986 1.099781 22 O 5.415537 4.549392 4.645141 4.908808 1.423789 23 O 4.909057 3.076656 4.023137 5.415484 1.423778 16 17 18 19 20 16 C 0.000000 17 C 1.382063 0.000000 18 H 2.969260 2.969271 0.000000 19 H 1.080357 2.211531 3.966379 0.000000 20 H 2.211515 1.080361 3.966393 2.694274 0.000000 21 H 3.033578 3.033595 1.801092 3.827659 3.827630 22 O 1.389086 2.259665 2.071467 2.093611 3.252011 23 O 2.259651 1.389103 2.071462 3.252028 2.093623 21 22 23 21 H 0.000000 22 O 2.071664 0.000000 23 O 2.071652 2.298354 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 -0.772026 -0.705770 1.471709 2 6 0 -0.771760 0.705345 1.471864 3 6 0 -1.079528 1.365588 0.295708 4 6 0 -2.082465 0.779164 -0.676050 5 6 0 -2.082554 -0.778684 -0.676417 6 6 0 -1.079973 -1.365664 0.295384 7 1 0 -0.315636 -1.246641 2.297376 8 1 0 -0.315096 1.245856 2.297619 9 1 0 -0.934454 2.443214 0.239366 10 1 0 -1.909513 1.173758 -1.686303 11 1 0 -3.081334 -1.137575 -0.392102 12 1 0 -0.935333 -2.443341 0.238858 13 1 0 -1.909276 -1.172838 -1.686790 14 1 0 -3.081103 1.138027 -0.391188 15 6 0 2.473632 -0.000072 0.346745 16 6 0 0.743364 0.691068 -0.929647 17 6 0 0.743332 -0.690995 -0.929747 18 1 0 2.392321 -0.000149 1.440936 19 1 0 0.415801 1.347253 -1.722928 20 1 0 0.415833 -1.347021 -1.723191 21 1 0 3.531443 -0.000061 0.045826 22 8 0 1.823396 1.149154 -0.185840 23 8 0 1.823381 -1.149200 -0.186008 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9282087 1.0116622 0.9431985 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 650.1576342768 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= 0.999963 0.000235 0.008543 -0.000092 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=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490149250 A.U. after 13 cycles NFock= 13 Conv=0.44D-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 -0.000394821 0.000455870 0.000585549 2 6 -0.000390519 -0.000464204 0.000603022 3 6 0.000538057 0.000004314 -0.000943943 4 6 -0.000507573 0.000108405 0.000203580 5 6 -0.000496774 -0.000109715 0.000202603 6 6 0.000536516 0.000009008 -0.000928366 7 1 -0.000030543 0.000000482 0.000052923 8 1 -0.000032329 -0.000000649 0.000052845 9 1 -0.000224586 0.000047364 0.000264161 10 1 0.000091838 -0.000019276 0.000022815 11 1 -0.000050386 -0.000022340 -0.000074065 12 1 -0.000218039 -0.000045698 0.000259892 13 1 0.000089873 0.000020324 0.000022607 14 1 -0.000049693 0.000022066 -0.000076735 15 6 0.000492076 0.000003015 0.000082094 16 6 -0.000677542 0.001223438 0.000498385 17 6 -0.000658550 -0.001229227 0.000482016 18 1 0.000191610 0.000000163 -0.000208213 19 1 0.000241331 -0.000256037 -0.000528212 20 1 0.000238453 0.000254729 -0.000521616 21 1 0.000063462 0.000000726 -0.000240651 22 8 0.000633695 -0.000158139 0.000094894 23 8 0.000614443 0.000155382 0.000094415 ------------------------------------------------------------------- Cartesian Forces: Max 0.001229227 RMS 0.000400672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000851462 RMS 0.000235602 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 --- -0.03882 0.00022 0.00190 0.00245 0.00411 Eigenvalues --- 0.01344 0.01428 0.01498 0.01597 0.02296 Eigenvalues --- 0.02371 0.02529 0.02840 0.03203 0.03485 Eigenvalues --- 0.03606 0.04080 0.04360 0.04643 0.05188 Eigenvalues --- 0.05192 0.05464 0.07199 0.07241 0.07503 Eigenvalues --- 0.07568 0.07930 0.08524 0.09196 0.09510 Eigenvalues --- 0.09512 0.10062 0.10656 0.10971 0.11802 Eigenvalues --- 0.11866 0.12689 0.14570 0.18643 0.19025 Eigenvalues --- 0.23549 0.25511 0.25892 0.26125 0.28657 Eigenvalues --- 0.29806 0.29979 0.30415 0.31515 0.31909 Eigenvalues --- 0.32085 0.32739 0.33968 0.35266 0.35278 Eigenvalues --- 0.35974 0.36064 0.37504 0.38794 0.39116 Eigenvalues --- 0.41538 0.41739 0.43851 Eigenvectors required to have negative eigenvalues: R8 R16 D75 D73 D82 1 -0.56212 -0.56207 0.17472 -0.17449 -0.15441 D79 R21 D5 D11 D44 1 0.15423 0.12448 -0.11765 0.11758 0.11194 RFO step: Lambda0=7.357416581D-06 Lambda=-1.89451844D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02396967 RMS(Int)= 0.00047529 Iteration 2 RMS(Cart)= 0.00056969 RMS(Int)= 0.00011896 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011896 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66662 -0.00030 0.00000 0.00075 0.00071 2.66733 R2 2.61441 0.00050 0.00000 -0.00046 -0.00048 2.61392 R3 2.05499 0.00002 0.00000 0.00002 0.00002 2.05501 R4 2.61438 0.00052 0.00000 -0.00027 -0.00029 2.61409 R5 2.05500 0.00002 0.00000 0.00000 0.00000 2.05500 R6 2.86223 0.00019 0.00000 0.00069 0.00072 2.86295 R7 2.05755 0.00000 0.00000 0.00015 0.00015 2.05769 R8 4.34202 0.00051 0.00000 0.02012 0.02011 4.36213 R9 2.94391 0.00000 0.00000 0.00064 0.00071 2.94462 R10 2.07546 -0.00002 0.00000 0.00005 0.00005 2.07551 R11 2.07630 0.00003 0.00000 0.00011 0.00011 2.07641 R12 2.86224 0.00018 0.00000 0.00058 0.00061 2.86285 R13 2.07629 0.00003 0.00000 0.00014 0.00014 2.07643 R14 2.07546 -0.00002 0.00000 0.00006 0.00006 2.07552 R15 2.05755 0.00000 0.00000 0.00013 0.00013 2.05768 R16 4.34249 0.00050 0.00000 0.02258 0.02257 4.36506 R17 2.07342 -0.00021 0.00000 -0.00029 -0.00029 2.07313 R18 2.07828 0.00014 0.00000 0.00206 0.00206 2.08034 R19 2.69057 0.00007 0.00000 -0.00012 -0.00013 2.69044 R20 2.69055 0.00008 0.00000 0.00008 0.00006 2.69061 R21 2.61172 0.00085 0.00000 0.00047 0.00047 2.61219 R22 2.04158 0.00014 0.00000 0.00092 0.00092 2.04249 R23 2.62499 0.00072 0.00000 0.00092 0.00093 2.62593 R24 2.04159 0.00014 0.00000 0.00085 0.00085 2.04243 R25 2.62502 0.00071 0.00000 0.00057 0.00058 2.62560 A1 2.06816 0.00000 0.00000 0.00074 0.00076 2.06892 A2 2.09118 -0.00003 0.00000 -0.00049 -0.00050 2.09068 A3 2.09642 0.00003 0.00000 0.00032 0.00031 2.09673 A4 2.06815 -0.00001 0.00000 0.00058 0.00059 2.06874 A5 2.09117 -0.00003 0.00000 -0.00044 -0.00045 2.09072 A6 2.09644 0.00003 0.00000 0.00038 0.00037 2.09681 A7 2.10363 -0.00013 0.00000 0.00010 0.00009 2.10372 A8 2.07909 -0.00001 0.00000 -0.00181 -0.00185 2.07724 A9 1.70802 0.00034 0.00000 0.00000 0.00003 1.70805 A10 2.02442 0.00000 0.00000 -0.00029 -0.00026 2.02416 A11 1.64037 -0.00002 0.00000 -0.00078 -0.00082 1.63955 A12 1.72870 -0.00001 0.00000 0.00579 0.00580 1.73449 A13 1.96857 0.00000 0.00000 0.00042 0.00041 1.96897 A14 1.92493 -0.00007 0.00000 -0.00138 -0.00137 1.92356 A15 1.88499 0.00007 0.00000 0.00080 0.00080 1.88579 A16 1.93807 0.00002 0.00000 -0.00108 -0.00107 1.93700 A17 1.90353 -0.00002 0.00000 0.00131 0.00130 1.90483 A18 1.83824 0.00000 0.00000 0.00000 0.00000 1.83824 A19 1.96855 0.00001 0.00000 0.00045 0.00043 1.96898 A20 1.90354 -0.00002 0.00000 0.00125 0.00125 1.90478 A21 1.93809 0.00002 0.00000 -0.00105 -0.00104 1.93705 A22 1.88505 0.00006 0.00000 0.00084 0.00085 1.88589 A23 1.92488 -0.00007 0.00000 -0.00135 -0.00135 1.92354 A24 1.83822 0.00000 0.00000 -0.00007 -0.00007 1.83815 A25 2.10369 -0.00012 0.00000 0.00037 0.00036 2.10405 A26 2.07908 -0.00001 0.00000 -0.00171 -0.00175 2.07733 A27 1.70788 0.00034 0.00000 -0.00054 -0.00051 1.70738 A28 2.02439 0.00000 0.00000 -0.00019 -0.00016 2.02424 A29 1.64021 -0.00002 0.00000 -0.00124 -0.00128 1.63893 A30 1.72897 -0.00002 0.00000 0.00565 0.00566 1.73462 A31 1.92212 0.00001 0.00000 0.00022 0.00021 1.92233 A32 1.91691 0.00009 0.00000 -0.00171 -0.00155 1.91536 A33 1.91692 0.00009 0.00000 -0.00189 -0.00173 1.91519 A34 1.91443 -0.00002 0.00000 0.00094 0.00109 1.91552 A35 1.91442 -0.00002 0.00000 0.00093 0.00108 1.91551 A36 1.87855 -0.00015 0.00000 0.00154 0.00090 1.87945 A37 1.86877 -0.00012 0.00000 -0.00080 -0.00079 1.86798 A38 1.54353 0.00000 0.00000 0.00410 0.00407 1.54760 A39 1.80747 0.00079 0.00000 0.00160 0.00172 1.80919 A40 2.22348 -0.00006 0.00000 -0.00628 -0.00621 2.21726 A41 1.90692 -0.00029 0.00000 0.00017 -0.00004 1.90688 A42 2.01376 0.00005 0.00000 0.00346 0.00356 2.01732 A43 1.86876 -0.00012 0.00000 -0.00151 -0.00150 1.86726 A44 1.54354 -0.00001 0.00000 0.00317 0.00313 1.54667 A45 1.80763 0.00078 0.00000 0.00144 0.00156 1.80919 A46 2.22344 -0.00006 0.00000 -0.00574 -0.00568 2.21776 A47 1.90689 -0.00029 0.00000 0.00042 0.00020 1.90709 A48 2.01376 0.00004 0.00000 0.00372 0.00383 2.01758 A49 1.86419 0.00037 0.00000 0.00225 0.00144 1.86563 A50 1.86420 0.00037 0.00000 0.00222 0.00140 1.86560 D1 0.00006 0.00000 0.00000 -0.00026 -0.00026 -0.00020 D2 -2.89245 0.00002 0.00000 -0.00263 -0.00261 -2.89506 D3 2.89259 -0.00002 0.00000 0.00231 0.00230 2.89489 D4 0.00008 0.00000 0.00000 -0.00005 -0.00005 0.00003 D5 -0.58828 -0.00023 0.00000 0.00299 0.00299 -0.58530 D6 2.97854 0.00011 0.00000 0.00712 0.00710 2.98564 D7 1.14589 -0.00008 0.00000 0.00128 0.00124 1.14713 D8 2.80314 -0.00020 0.00000 0.00052 0.00054 2.80368 D9 0.08678 0.00014 0.00000 0.00465 0.00465 0.09143 D10 -1.74587 -0.00005 0.00000 -0.00119 -0.00121 -1.74708 D11 0.58836 0.00023 0.00000 -0.00224 -0.00223 0.58612 D12 -2.97849 -0.00011 0.00000 -0.00764 -0.00762 -2.98611 D13 -1.14608 0.00008 0.00000 -0.00133 -0.00130 -1.14738 D14 -2.80309 0.00020 0.00000 0.00002 0.00001 -2.80308 D15 -0.08676 -0.00014 0.00000 -0.00539 -0.00538 -0.09214 D16 1.74566 0.00005 0.00000 0.00092 0.00094 1.74660 D17 -0.55769 -0.00022 0.00000 0.00191 0.00192 -0.55577 D18 -2.73572 -0.00020 0.00000 0.00408 0.00408 -2.73164 D19 1.54719 -0.00020 0.00000 0.00435 0.00435 1.55155 D20 2.99645 0.00012 0.00000 0.00752 0.00753 3.00398 D21 0.81843 0.00014 0.00000 0.00968 0.00968 0.82811 D22 -1.18185 0.00014 0.00000 0.00996 0.00996 -1.17189 D23 1.21476 0.00014 0.00000 0.00145 0.00147 1.21622 D24 -0.96327 0.00016 0.00000 0.00362 0.00362 -0.95964 D25 -2.96354 0.00016 0.00000 0.00389 0.00390 -2.95964 D26 0.99284 -0.00011 0.00000 -0.00045 -0.00049 0.99235 D27 -3.04163 -0.00020 0.00000 -0.00579 -0.00577 -3.04740 D28 -1.02135 -0.00009 0.00000 -0.00104 -0.00089 -1.02224 D29 -1.12910 -0.00003 0.00000 -0.00039 -0.00041 -1.12951 D30 1.11962 -0.00012 0.00000 -0.00573 -0.00570 1.11392 D31 3.13989 -0.00001 0.00000 -0.00097 -0.00082 3.13907 D32 3.10988 -0.00003 0.00000 -0.00085 -0.00090 3.10898 D33 -0.92459 -0.00012 0.00000 -0.00619 -0.00619 -0.93077 D34 1.09569 -0.00001 0.00000 -0.00144 -0.00131 1.09438 D35 0.00031 0.00000 0.00000 0.00073 0.00073 0.00104 D36 2.09463 0.00007 0.00000 0.00293 0.00293 2.09755 D37 -2.17047 0.00007 0.00000 0.00299 0.00299 -2.16748 D38 2.17114 -0.00007 0.00000 -0.00161 -0.00161 2.16954 D39 -2.01772 0.00000 0.00000 0.00059 0.00059 -2.01713 D40 0.00037 0.00000 0.00000 0.00065 0.00065 0.00102 D41 -2.09394 -0.00007 0.00000 -0.00144 -0.00144 -2.09538 D42 0.00038 0.00000 0.00000 0.00076 0.00076 0.00114 D43 2.01847 0.00000 0.00000 0.00082 0.00082 2.01929 D44 0.55722 0.00022 0.00000 -0.00319 -0.00320 0.55402 D45 -2.99690 -0.00011 0.00000 -0.00756 -0.00757 -3.00446 D46 -1.21498 -0.00014 0.00000 -0.00187 -0.00188 -1.21687 D47 -1.54771 0.00020 0.00000 -0.00561 -0.00561 -1.55332 D48 1.18136 -0.00013 0.00000 -0.00998 -0.00998 1.17138 D49 2.96327 -0.00016 0.00000 -0.00429 -0.00429 2.95898 D50 2.73522 0.00020 0.00000 -0.00528 -0.00528 2.72994 D51 -0.81890 -0.00014 0.00000 -0.00965 -0.00965 -0.82855 D52 0.96301 -0.00017 0.00000 -0.00396 -0.00396 0.95905 D53 -0.99306 0.00011 0.00000 -0.00008 -0.00004 -0.99310 D54 3.04145 0.00020 0.00000 0.00519 0.00517 3.04662 D55 1.02116 0.00009 0.00000 0.00042 0.00028 1.02144 D56 1.12888 0.00003 0.00000 -0.00005 -0.00002 1.12887 D57 -1.11980 0.00012 0.00000 0.00522 0.00520 -1.11460 D58 -3.14008 0.00001 0.00000 0.00046 0.00030 -3.13978 D59 -3.11012 0.00003 0.00000 0.00040 0.00045 -3.10967 D60 0.92438 0.00012 0.00000 0.00567 0.00567 0.93005 D61 -1.09590 0.00001 0.00000 0.00090 0.00077 -1.09513 D62 -2.00428 -0.00016 0.00000 -0.06462 -0.06453 -2.06881 D63 2.16407 -0.00022 0.00000 -0.06441 -0.06450 2.09957 D64 0.08210 -0.00009 0.00000 -0.06696 -0.06695 0.01515 D65 2.00426 0.00017 0.00000 0.06516 0.06506 2.06933 D66 -2.16408 0.00022 0.00000 0.06482 0.06492 -2.09917 D67 -0.08211 0.00009 0.00000 0.06739 0.06738 -0.01473 D68 0.00014 0.00000 0.00000 0.00030 0.00030 0.00044 D69 1.77114 -0.00014 0.00000 0.00059 0.00058 1.77173 D70 -1.94673 -0.00071 0.00000 -0.00082 -0.00086 -1.94759 D71 -1.77086 0.00013 0.00000 -0.00160 -0.00159 -1.77245 D72 0.00013 0.00000 0.00000 -0.00131 -0.00130 -0.00117 D73 2.56545 -0.00058 0.00000 -0.00272 -0.00275 2.56270 D74 1.94685 0.00071 0.00000 0.00183 0.00188 1.94873 D75 -2.56533 0.00058 0.00000 0.00213 0.00216 -2.56317 D76 -0.00002 0.00000 0.00000 0.00072 0.00072 0.00070 D77 1.93558 0.00018 0.00000 0.04135 0.04133 1.97691 D78 -0.05130 0.00006 0.00000 0.04140 0.04141 -0.00989 D79 -2.69333 0.00058 0.00000 0.04780 0.04786 -2.64547 D80 -1.93560 -0.00019 0.00000 -0.04170 -0.04168 -1.97728 D81 0.05133 -0.00006 0.00000 -0.04254 -0.04254 0.00879 D82 2.69322 -0.00058 0.00000 -0.04708 -0.04713 2.64609 Item Value Threshold Converged? Maximum Force 0.000851 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.178988 0.001800 NO RMS Displacement 0.023927 0.001200 NO Predicted change in Energy=-9.480816D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.729587 -0.706851 1.517367 2 6 0 -0.728581 0.704638 1.518390 3 6 0 -1.078196 1.366435 0.355052 4 6 0 -2.114180 0.780381 -0.582242 5 6 0 -2.114816 -0.777844 -0.583818 6 6 0 -1.080323 -1.366635 0.353325 7 1 0 -0.245628 -1.248009 2.327004 8 1 0 -0.243841 1.243969 2.328770 9 1 0 -0.940472 2.445130 0.299244 10 1 0 -1.973438 1.174628 -1.597648 11 1 0 -3.103941 -1.137961 -0.268679 12 1 0 -0.943711 -2.445380 0.295860 13 1 0 -1.973360 -1.170201 -1.599865 14 1 0 -3.102625 1.140707 -0.265261 15 6 0 2.517611 -0.000651 0.222871 16 6 0 0.708456 0.691511 -0.941395 17 6 0 0.708478 -0.690801 -0.942453 18 1 0 2.548475 -0.001291 1.319492 19 1 0 0.352377 1.343172 -1.726737 20 1 0 0.351644 -1.341683 -1.728056 21 1 0 3.540082 -0.000745 -0.185129 22 8 0 1.815872 1.149264 -0.237812 23 8 0 1.815197 -1.149817 -0.238939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411490 0.000000 3 C 2.402294 1.383315 0.000000 4 C 2.921868 2.517593 1.515006 0.000000 5 C 2.517713 2.922102 2.560076 1.558226 0.000000 6 C 1.383230 2.402347 2.733071 2.560043 1.514955 7 H 1.087465 2.167933 3.378917 4.008686 3.491104 8 H 2.167954 1.087459 2.146324 3.490998 4.008920 9 H 3.385747 2.135539 1.088883 2.219459 3.542096 10 H 3.845835 3.388252 2.156684 1.098312 2.204538 11 H 3.002228 3.497302 3.280957 2.181280 1.098801 12 H 2.135512 3.385776 3.814646 3.542117 2.219459 13 H 3.388038 3.845518 3.325288 2.204576 1.098320 14 H 3.496075 3.001275 2.129331 1.098788 2.181303 15 C 3.566333 3.565608 3.849185 4.765680 4.765938 16 C 3.173152 2.848822 2.308338 2.846781 3.202770 17 C 2.849387 3.173032 3.017937 3.203361 2.847312 18 H 3.358967 3.358123 3.994191 5.095876 5.096265 19 H 3.987161 3.479517 2.526049 2.776779 3.448481 20 H 3.479202 3.986693 3.703739 3.449106 2.776801 21 H 4.650501 4.649841 4.846594 5.721760 5.721950 22 O 3.606270 3.123488 2.962141 3.962324 4.391330 23 O 3.123581 3.605276 3.880216 4.391301 3.962614 6 7 8 9 10 6 C 0.000000 7 H 2.146205 0.000000 8 H 3.378955 2.491979 0.000000 9 H 3.814713 4.270117 2.459077 0.000000 10 H 3.325954 4.925180 4.291045 2.505872 0.000000 11 H 2.129369 3.862595 4.538778 4.223940 2.896940 12 H 1.088878 2.458977 4.270110 4.890512 4.213095 13 H 2.156630 4.290853 4.924797 4.212373 2.344830 14 H 3.280110 4.537426 3.861645 2.587487 1.746846 15 C 3.850722 3.690361 3.689106 4.236274 4.986491 16 C 3.018608 3.918475 3.450515 2.708012 2.802967 17 C 2.309892 3.451108 3.918053 3.754318 3.331933 18 H 3.995725 3.221241 3.219680 4.381625 5.508193 19 H 3.704368 4.848159 4.100299 2.643930 2.335483 20 H 2.526519 4.099881 4.847477 4.485472 3.428532 21 H 4.848065 4.711484 4.710316 5.127600 5.811679 22 O 3.881641 4.071238 3.292223 3.092754 4.025999 23 O 2.963414 3.292522 4.069764 4.561469 4.647891 11 12 13 14 15 11 H 0.000000 12 H 2.587401 0.000000 13 H 1.746800 2.505999 0.000000 14 H 2.278671 4.223244 2.897707 0.000000 15 C 5.756470 4.238251 4.985883 5.755695 0.000000 16 C 4.281808 3.755069 3.330419 3.896572 2.260010 17 C 3.897238 2.709556 2.802547 4.282232 2.259922 18 H 5.980311 4.383692 5.507812 5.979175 1.097056 19 H 4.497564 4.485964 3.426688 3.756852 3.208594 20 H 3.756641 2.644301 2.334841 4.498222 3.208722 21 H 6.741163 5.129521 5.810950 6.740541 1.100869 22 O 5.425579 4.563066 4.646868 4.918581 1.423718 23 O 4.919242 3.094521 4.025630 5.425142 1.423811 16 17 18 19 20 16 C 0.000000 17 C 1.382312 0.000000 18 H 2.996207 2.996233 0.000000 19 H 1.080841 2.208836 3.988727 0.000000 20 H 2.209078 1.080810 3.988768 2.684856 0.000000 21 H 3.011521 3.011262 1.801991 3.787365 3.787463 22 O 1.389581 2.260238 2.070189 2.096739 3.251093 23 O 2.260267 1.389408 2.070149 3.250905 2.096728 21 22 23 21 H 0.000000 22 O 2.073209 0.000000 23 O 2.073281 2.299081 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 -0.795794 -0.706595 1.471840 2 6 0 -0.794988 0.704895 1.472590 3 6 0 -1.091100 1.366395 0.294331 4 6 0 -2.083065 0.780013 -0.689235 5 6 0 -2.083460 -0.778212 -0.690488 6 6 0 -1.092850 -1.366675 0.293122 7 1 0 -0.349314 -1.247518 2.302887 8 1 0 -0.347880 1.244461 2.304173 9 1 0 -0.951084 2.445094 0.244639 10 1 0 -1.896070 1.174054 -1.697230 11 1 0 -3.085925 -1.138377 -0.420841 12 1 0 -0.953635 -2.445417 0.242207 13 1 0 -1.895637 -1.170775 -1.698915 14 1 0 -3.085013 1.140292 -0.417877 15 6 0 2.507138 -0.000294 0.327063 16 6 0 0.753054 0.691398 -0.918888 17 6 0 0.753273 -0.690913 -0.919634 18 1 0 2.487812 -0.000690 1.423948 19 1 0 0.433197 1.342846 -1.719841 20 1 0 0.432816 -1.342010 -1.720590 21 1 0 3.547200 -0.000357 -0.033744 22 8 0 1.827080 1.149436 -0.165493 23 8 0 1.826706 -1.149645 -0.166134 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9294197 1.0021299 0.9342795 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 648.8479466945 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 -0.000201 0.002194 0.000076 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=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490276926 A.U. after 12 cycles NFock= 12 Conv=0.53D-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 -0.000112842 -0.000061612 -0.000086021 2 6 -0.000115078 0.000071600 -0.000111659 3 6 -0.000064712 0.000018915 0.000106415 4 6 0.000079044 -0.000078978 -0.000037214 5 6 0.000059267 0.000080616 -0.000034945 6 6 -0.000042092 -0.000027437 0.000074493 7 1 0.000004145 -0.000016005 -0.000026386 8 1 0.000006769 0.000015945 -0.000026857 9 1 0.000006805 -0.000013945 -0.000037302 10 1 -0.000025214 -0.000015338 0.000009434 11 1 0.000042982 0.000015465 0.000015685 12 1 -0.000001601 0.000011598 -0.000031853 13 1 -0.000024383 0.000015016 0.000009917 14 1 0.000040857 -0.000015372 0.000017295 15 6 0.000012522 -0.000008404 0.000306385 16 6 0.000122136 -0.000197639 -0.000105709 17 6 0.000062706 0.000198260 -0.000069804 18 1 0.000162722 0.000000357 -0.000376727 19 1 -0.000053343 0.000073703 0.000110323 20 1 -0.000043116 -0.000071293 0.000099265 21 1 -0.000007711 -0.000000794 -0.000181071 22 8 -0.000072920 -0.000156194 0.000188676 23 8 -0.000036943 0.000161536 0.000187663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376727 RMS 0.000099916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371602 RMS 0.000069801 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 --- -0.03891 0.00022 0.00083 0.00190 0.00411 Eigenvalues --- 0.01344 0.01440 0.01498 0.01598 0.02301 Eigenvalues --- 0.02371 0.02529 0.02832 0.03216 0.03485 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05187 Eigenvalues --- 0.05191 0.05474 0.07198 0.07205 0.07503 Eigenvalues --- 0.07549 0.07932 0.08524 0.09189 0.09504 Eigenvalues --- 0.09511 0.10051 0.10655 0.10969 0.11803 Eigenvalues --- 0.11869 0.12684 0.14569 0.18639 0.19002 Eigenvalues --- 0.23518 0.25510 0.25892 0.26095 0.28656 Eigenvalues --- 0.29781 0.29950 0.30414 0.31515 0.31907 Eigenvalues --- 0.32074 0.32721 0.33949 0.35266 0.35278 Eigenvalues --- 0.35973 0.36064 0.37482 0.38794 0.39112 Eigenvalues --- 0.41536 0.41725 0.43842 Eigenvectors required to have negative eigenvalues: R8 R16 D75 D73 D82 1 -0.56198 -0.56173 0.17449 -0.17426 -0.15278 D79 R21 D5 D11 D44 1 0.15269 0.12458 -0.11761 0.11757 0.11188 RFO step: Lambda0=2.229962739D-07 Lambda=-1.57642319D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03973104 RMS(Int)= 0.00177831 Iteration 2 RMS(Cart)= 0.00214527 RMS(Int)= 0.00050415 Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.00050415 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050415 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66733 0.00005 0.00000 -0.00020 -0.00036 2.66697 R2 2.61392 -0.00014 0.00000 0.00065 0.00057 2.61450 R3 2.05501 -0.00001 0.00000 -0.00039 -0.00039 2.05462 R4 2.61409 -0.00016 0.00000 -0.00067 -0.00074 2.61334 R5 2.05500 -0.00001 0.00000 -0.00029 -0.00029 2.05471 R6 2.86295 -0.00006 0.00000 -0.00057 -0.00046 2.86248 R7 2.05769 -0.00001 0.00000 0.00005 0.00005 2.05774 R8 4.36213 0.00003 0.00000 0.00852 0.00847 4.37060 R9 2.94462 -0.00011 0.00000 -0.00089 -0.00059 2.94403 R10 2.07551 -0.00002 0.00000 0.00014 0.00014 2.07565 R11 2.07641 -0.00004 0.00000 -0.00008 -0.00008 2.07633 R12 2.86285 -0.00005 0.00000 0.00030 0.00041 2.86326 R13 2.07643 -0.00004 0.00000 -0.00027 -0.00027 2.07616 R14 2.07552 -0.00002 0.00000 0.00002 0.00002 2.07554 R15 2.05768 -0.00001 0.00000 0.00012 0.00012 2.05780 R16 4.36506 0.00002 0.00000 -0.01452 -0.01456 4.35051 R17 2.07313 -0.00037 0.00000 -0.00253 -0.00253 2.07060 R18 2.08034 0.00006 0.00000 0.00404 0.00404 2.08438 R19 2.69044 -0.00011 0.00000 -0.00192 -0.00204 2.68840 R20 2.69061 -0.00012 0.00000 -0.00353 -0.00359 2.68702 R21 2.61219 -0.00010 0.00000 0.00000 -0.00002 2.61217 R22 2.04249 -0.00002 0.00000 0.00031 0.00031 2.04280 R23 2.62593 0.00004 0.00000 -0.00138 -0.00139 2.62454 R24 2.04243 -0.00002 0.00000 0.00080 0.00080 2.04324 R25 2.62560 0.00006 0.00000 0.00145 0.00153 2.62713 A1 2.06892 0.00000 0.00000 -0.00089 -0.00081 2.06811 A2 2.09068 0.00002 0.00000 0.00066 0.00060 2.09128 A3 2.09673 -0.00003 0.00000 0.00072 0.00068 2.09741 A4 2.06874 0.00001 0.00000 0.00057 0.00065 2.06940 A5 2.09072 0.00002 0.00000 0.00029 0.00023 2.09095 A6 2.09681 -0.00003 0.00000 0.00008 0.00004 2.09684 A7 2.10372 -0.00002 0.00000 0.00209 0.00205 2.10576 A8 2.07724 0.00002 0.00000 0.00027 0.00017 2.07741 A9 1.70805 0.00006 0.00000 -0.00567 -0.00554 1.70251 A10 2.02416 0.00000 0.00000 -0.00058 -0.00043 2.02374 A11 1.63955 -0.00007 0.00000 -0.00028 -0.00044 1.63910 A12 1.73449 0.00000 0.00000 0.00187 0.00190 1.73639 A13 1.96897 0.00002 0.00000 0.00003 -0.00003 1.96894 A14 1.92356 0.00002 0.00000 -0.00030 -0.00029 1.92327 A15 1.88579 -0.00003 0.00000 0.00049 0.00051 1.88630 A16 1.93700 -0.00001 0.00000 0.00013 0.00017 1.93717 A17 1.90483 0.00000 0.00000 0.00012 0.00011 1.90493 A18 1.83824 0.00001 0.00000 -0.00048 -0.00049 1.83776 A19 1.96898 0.00001 0.00000 0.00000 -0.00005 1.96893 A20 1.90478 0.00000 0.00000 0.00051 0.00049 1.90528 A21 1.93705 -0.00001 0.00000 -0.00024 -0.00020 1.93684 A22 1.88589 -0.00002 0.00000 -0.00042 -0.00040 1.88549 A23 1.92354 0.00002 0.00000 -0.00012 -0.00010 1.92343 A24 1.83815 0.00000 0.00000 0.00030 0.00029 1.83844 A25 2.10405 -0.00002 0.00000 -0.00071 -0.00075 2.10329 A26 2.07733 0.00002 0.00000 -0.00045 -0.00056 2.07677 A27 1.70738 0.00006 0.00000 -0.00032 -0.00019 1.70719 A28 2.02424 0.00000 0.00000 -0.00126 -0.00112 2.02312 A29 1.63893 -0.00007 0.00000 0.00466 0.00449 1.64342 A30 1.73462 0.00000 0.00000 0.00154 0.00157 1.73619 A31 1.92233 0.00000 0.00000 -0.00067 -0.00071 1.92163 A32 1.91536 0.00006 0.00000 -0.00278 -0.00206 1.91330 A33 1.91519 0.00006 0.00000 -0.00123 -0.00051 1.91468 A34 1.91552 -0.00001 0.00000 0.00205 0.00269 1.91821 A35 1.91551 -0.00001 0.00000 0.00212 0.00276 1.91826 A36 1.87945 -0.00010 0.00000 0.00053 -0.00220 1.87725 A37 1.86798 0.00000 0.00000 -0.00281 -0.00278 1.86520 A38 1.54760 -0.00014 0.00000 -0.00486 -0.00496 1.54264 A39 1.80919 0.00017 0.00000 -0.00712 -0.00659 1.80260 A40 2.21726 0.00009 0.00000 0.00292 0.00314 2.22040 A41 1.90688 -0.00005 0.00000 0.00023 -0.00071 1.90617 A42 2.01732 -0.00004 0.00000 0.00519 0.00564 2.02297 A43 1.86726 0.00000 0.00000 0.00301 0.00302 1.87028 A44 1.54667 -0.00014 0.00000 0.00292 0.00281 1.54948 A45 1.80919 0.00018 0.00000 -0.00659 -0.00604 1.80315 A46 2.21776 0.00008 0.00000 -0.00123 -0.00099 2.21677 A47 1.90709 -0.00006 0.00000 -0.00168 -0.00254 1.90455 A48 2.01758 -0.00004 0.00000 0.00297 0.00344 2.02102 A49 1.86563 0.00011 0.00000 0.00156 -0.00202 1.86361 A50 1.86560 0.00010 0.00000 0.00184 -0.00154 1.86406 D1 -0.00020 0.00000 0.00000 0.00192 0.00193 0.00173 D2 -2.89506 0.00002 0.00000 -0.00232 -0.00227 -2.89733 D3 2.89489 -0.00002 0.00000 0.00421 0.00416 2.89906 D4 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D5 -0.58530 0.00000 0.00000 -0.00255 -0.00256 -0.58785 D6 2.98564 0.00000 0.00000 0.00410 0.00404 2.98968 D7 1.14713 -0.00004 0.00000 0.00261 0.00247 1.14960 D8 2.80368 0.00002 0.00000 -0.00483 -0.00479 2.79889 D9 0.09143 0.00001 0.00000 0.00181 0.00180 0.09323 D10 -1.74708 -0.00003 0.00000 0.00032 0.00023 -1.74684 D11 0.58612 0.00000 0.00000 -0.00457 -0.00457 0.58156 D12 -2.98611 0.00000 0.00000 -0.00004 0.00003 -2.98608 D13 -1.14738 0.00004 0.00000 -0.00122 -0.00107 -1.14845 D14 -2.80308 -0.00002 0.00000 -0.00029 -0.00033 -2.80342 D15 -0.09214 -0.00001 0.00000 0.00425 0.00426 -0.08787 D16 1.74660 0.00003 0.00000 0.00306 0.00316 1.74976 D17 -0.55577 0.00000 0.00000 0.00804 0.00808 -0.54770 D18 -2.73164 -0.00001 0.00000 0.00809 0.00809 -2.72355 D19 1.55155 -0.00001 0.00000 0.00854 0.00854 1.56008 D20 3.00398 -0.00001 0.00000 0.00346 0.00350 3.00748 D21 0.82811 -0.00002 0.00000 0.00351 0.00351 0.83163 D22 -1.17189 -0.00002 0.00000 0.00396 0.00396 -1.16793 D23 1.21622 0.00003 0.00000 0.00160 0.00166 1.21789 D24 -0.95964 0.00002 0.00000 0.00165 0.00168 -0.95797 D25 -2.95964 0.00002 0.00000 0.00210 0.00212 -2.95752 D26 0.99235 -0.00003 0.00000 0.00441 0.00424 0.99660 D27 -3.04740 0.00001 0.00000 0.00511 0.00517 -3.04223 D28 -1.02224 -0.00005 0.00000 0.00855 0.00915 -1.01309 D29 -1.12951 -0.00001 0.00000 0.00326 0.00315 -1.12637 D30 1.11392 0.00003 0.00000 0.00397 0.00408 1.11800 D31 3.13907 -0.00003 0.00000 0.00741 0.00805 -3.13606 D32 3.10898 0.00000 0.00000 0.00361 0.00338 3.11236 D33 -0.93077 0.00004 0.00000 0.00431 0.00431 -0.92647 D34 1.09438 -0.00002 0.00000 0.00776 0.00828 1.10267 D35 0.00104 0.00000 0.00000 -0.00838 -0.00838 -0.00735 D36 2.09755 -0.00003 0.00000 -0.00857 -0.00859 2.08897 D37 -2.16748 -0.00003 0.00000 -0.00804 -0.00805 -2.17554 D38 2.16954 0.00003 0.00000 -0.00866 -0.00865 2.16089 D39 -2.01713 0.00000 0.00000 -0.00885 -0.00885 -2.02598 D40 0.00102 0.00000 0.00000 -0.00832 -0.00832 -0.00730 D41 -2.09538 0.00002 0.00000 -0.00910 -0.00908 -2.10446 D42 0.00114 0.00000 0.00000 -0.00928 -0.00928 -0.00815 D43 2.01929 0.00000 0.00000 -0.00876 -0.00875 2.01054 D44 0.55402 0.00000 0.00000 0.00626 0.00623 0.56026 D45 -3.00446 0.00001 0.00000 0.00000 -0.00004 -3.00450 D46 -1.21687 -0.00002 0.00000 0.00390 0.00384 -1.21303 D47 -1.55332 0.00001 0.00000 0.00592 0.00592 -1.54739 D48 1.17138 0.00002 0.00000 -0.00035 -0.00035 1.17103 D49 2.95898 -0.00001 0.00000 0.00355 0.00353 2.96251 D50 2.72994 0.00001 0.00000 0.00585 0.00585 2.73579 D51 -0.82855 0.00002 0.00000 -0.00041 -0.00042 -0.82897 D52 0.95905 -0.00002 0.00000 0.00349 0.00346 0.96251 D53 -0.99310 0.00003 0.00000 0.00140 0.00156 -0.99154 D54 3.04662 -0.00001 0.00000 0.00099 0.00092 3.04753 D55 1.02144 0.00005 0.00000 -0.00223 -0.00280 1.01864 D56 1.12887 0.00001 0.00000 0.00157 0.00168 1.13054 D57 -1.11460 -0.00003 0.00000 0.00116 0.00103 -1.11357 D58 -3.13978 0.00002 0.00000 -0.00206 -0.00268 3.14072 D59 -3.10967 0.00000 0.00000 0.00156 0.00179 -3.10788 D60 0.93005 -0.00004 0.00000 0.00115 0.00115 0.93120 D61 -1.09513 0.00001 0.00000 -0.00207 -0.00257 -1.09770 D62 -2.06881 -0.00016 0.00000 -0.13759 -0.13716 -2.20597 D63 2.09957 -0.00019 0.00000 -0.13630 -0.13669 1.96289 D64 0.01515 -0.00011 0.00000 -0.14033 -0.14024 -0.12509 D65 2.06933 0.00016 0.00000 0.13303 0.13260 2.20193 D66 -2.09917 0.00019 0.00000 0.13277 0.13315 -1.96601 D67 -0.01473 0.00010 0.00000 0.13676 0.13666 0.12193 D68 0.00044 0.00000 0.00000 -0.00340 -0.00340 -0.00295 D69 1.77173 -0.00014 0.00000 0.00244 0.00242 1.77414 D70 -1.94759 -0.00018 0.00000 0.00352 0.00329 -1.94430 D71 -1.77245 0.00015 0.00000 0.00408 0.00410 -1.76835 D72 -0.00117 0.00001 0.00000 0.00992 0.00992 0.00874 D73 2.56270 -0.00003 0.00000 0.01100 0.01079 2.57349 D74 1.94873 0.00017 0.00000 -0.01294 -0.01272 1.93601 D75 -2.56317 0.00003 0.00000 -0.00710 -0.00691 -2.57008 D76 0.00070 -0.00001 0.00000 -0.00602 -0.00603 -0.00534 D77 1.97691 0.00013 0.00000 0.08476 0.08457 2.06148 D78 -0.00989 0.00007 0.00000 0.09135 0.09123 0.08134 D79 -2.64547 0.00005 0.00000 0.07710 0.07715 -2.56832 D80 -1.97728 -0.00013 0.00000 -0.08133 -0.08118 -2.05846 D81 0.00879 -0.00006 0.00000 -0.08183 -0.08174 -0.07295 D82 2.64609 -0.00005 0.00000 -0.08221 -0.08233 2.56376 Item Value Threshold Converged? Maximum Force 0.000372 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.302305 0.001800 NO RMS Displacement 0.039616 0.001200 NO Predicted change in Energy=-9.100667D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.757151 -0.705430 1.524044 2 6 0 -0.759635 0.705866 1.525439 3 6 0 -1.097445 1.367734 0.359125 4 6 0 -2.116522 0.779835 -0.595001 5 6 0 -2.116995 -0.778076 -0.593497 6 6 0 -1.091003 -1.364904 0.354514 7 1 0 -0.284728 -1.246099 2.340515 8 1 0 -0.289005 1.246294 2.343163 9 1 0 -0.961594 2.446812 0.305655 10 1 0 -1.957644 1.172292 -1.608507 11 1 0 -3.108600 -1.138146 -0.286715 12 1 0 -0.954579 -2.443873 0.299640 13 1 0 -1.965745 -1.172225 -1.607450 14 1 0 -3.110574 1.140765 -0.296943 15 6 0 2.554376 -0.004224 0.196992 16 6 0 0.714621 0.692027 -0.909331 17 6 0 0.710356 -0.690265 -0.910415 18 1 0 2.708448 -0.006629 1.281818 19 1 0 0.369251 1.347583 -1.696440 20 1 0 0.366851 -1.339463 -1.703898 21 1 0 3.526600 -0.003471 -0.323968 22 8 0 1.803854 1.145190 -0.176455 23 8 0 1.802358 -1.149629 -0.182943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411299 0.000000 3 C 2.402259 1.382922 0.000000 4 C 2.923056 2.518507 1.514761 0.000000 5 C 2.517625 2.921370 2.559585 1.557912 0.000000 6 C 1.383533 2.401865 2.732649 2.559917 1.515174 7 H 1.087259 2.167960 3.379133 4.009630 3.490656 8 H 2.167797 1.087304 2.145864 3.491449 4.007942 9 H 3.385691 2.135312 1.088910 2.218976 3.541657 10 H 3.844464 3.387388 2.156320 1.098389 2.204444 11 H 2.999234 3.493124 3.277391 2.181263 1.098656 12 H 2.135492 3.385475 3.814747 3.541580 2.218960 13 H 3.388930 3.846675 3.327574 2.204160 1.098330 14 H 3.501861 3.006181 2.129467 1.098748 2.181077 15 C 3.635790 3.640284 3.904401 4.802009 4.800565 16 C 3.168646 2.846353 2.312821 2.849892 3.206089 17 C 2.842604 3.169138 3.019145 3.201862 2.846412 18 H 3.543638 3.548887 4.150308 5.236536 5.234199 19 H 3.981854 3.473713 2.525262 2.777512 3.452003 20 H 3.476347 3.985092 3.705286 3.447930 2.778064 21 H 4.717883 4.721788 4.871202 5.703670 5.702879 22 O 3.588208 3.108202 2.958700 3.959547 4.387018 23 O 3.108409 3.595169 3.878119 4.387510 3.958274 6 7 8 9 10 6 C 0.000000 7 H 2.146717 0.000000 8 H 3.378799 2.492398 0.000000 9 H 3.814225 4.270410 2.458671 0.000000 10 H 3.322933 4.923620 4.290167 2.506099 0.000000 11 H 2.129153 3.858529 4.533424 4.220481 2.899992 12 H 1.088943 2.459377 4.270399 4.890694 4.209966 13 H 2.156757 4.291585 4.926259 4.214939 2.344530 14 H 3.283511 4.542985 3.865560 2.585923 1.746551 15 C 3.894233 3.767951 3.775535 4.287358 5.000234 16 C 3.014722 3.913634 3.448651 2.713883 2.803659 17 C 2.302190 3.444951 3.915961 3.757060 3.327863 18 H 4.140124 3.408259 3.417747 4.521225 5.613933 19 H 3.700856 4.842714 4.094136 2.643452 2.335144 20 H 2.522508 4.097627 4.847163 4.487644 3.423637 21 H 4.861697 4.813503 4.820202 5.152107 5.754076 22 O 3.868164 4.051614 3.277004 3.094245 4.024969 23 O 2.950719 3.276137 4.061460 4.562077 4.643400 11 12 13 14 15 11 H 0.000000 12 H 2.586221 0.000000 13 H 1.746888 2.505302 0.000000 14 H 2.278935 4.225382 2.894475 0.000000 15 C 5.795606 4.274949 5.005170 5.800571 0.000000 16 C 4.284181 3.752560 3.338737 3.899808 2.256860 17 C 3.895385 2.703957 2.807072 4.281183 2.257745 18 H 6.130145 4.508059 5.617344 6.137590 1.095715 19 H 4.501290 4.484640 3.436503 3.756400 3.191745 20 H 3.758683 2.641981 2.340572 4.497059 3.190848 21 H 6.731623 5.140565 5.760135 6.735138 1.103005 22 O 5.418300 4.551592 4.650594 4.915906 1.422638 23 O 4.912068 3.083611 4.028440 5.421789 1.421912 16 17 18 19 20 16 C 0.000000 17 C 1.382299 0.000000 18 H 3.043781 3.043947 0.000000 19 H 1.081006 2.210659 4.021909 0.000000 20 H 2.208899 1.081235 4.021694 2.687058 0.000000 21 H 2.955266 2.957505 1.802202 3.698362 3.697714 22 O 1.388845 2.259055 2.066770 2.099857 3.251393 23 O 2.258873 1.390215 2.067117 3.252773 2.100004 21 22 23 21 H 0.000000 22 O 2.075822 0.000000 23 O 2.075229 2.294828 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 -0.808220 -0.700214 1.473063 2 6 0 -0.813345 0.711066 1.468123 3 6 0 -1.105567 1.367186 0.286351 4 6 0 -2.084688 0.773106 -0.705058 5 6 0 -2.082364 -0.784782 -0.696693 6 6 0 -1.093937 -1.365428 0.294071 7 1 0 -0.367757 -1.236384 2.310108 8 1 0 -0.376705 1.255983 2.301575 9 1 0 -0.969670 2.446293 0.233576 10 1 0 -1.886221 1.161478 -1.713144 11 1 0 -3.084757 -1.145507 -0.428121 12 1 0 -0.953454 -2.444348 0.249449 13 1 0 -1.890058 -1.183023 -1.702054 14 1 0 -3.090499 1.133330 -0.448485 15 6 0 2.552324 0.001873 0.276072 16 6 0 0.756898 0.689621 -0.905819 17 6 0 0.755214 -0.692669 -0.900966 18 1 0 2.662997 0.004487 1.366181 19 1 0 0.442004 1.341059 -1.708965 20 1 0 0.444831 -1.345994 -1.704644 21 1 0 3.544555 0.002317 -0.205691 22 8 0 1.815192 1.148146 -0.132088 23 8 0 1.818164 -1.146677 -0.128494 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9400199 0.9974822 0.9283818 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 648.5637686742 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 0.002000 0.000523 -0.000770 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=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490423505 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 -0.000090540 -0.000217369 -0.000235814 2 6 -0.000124520 0.000154071 -0.000036078 3 6 0.000080827 0.000090922 0.000030167 4 6 0.000123308 -0.000086177 -0.000061614 5 6 0.000291486 0.000061185 -0.000074724 6 6 -0.000118699 -0.000011751 0.000252138 7 1 0.000148431 0.000006668 -0.000065659 8 1 0.000121785 -0.000002282 -0.000059009 9 1 -0.000003638 -0.000003335 0.000012399 10 1 0.000010368 -0.000022686 0.000008799 11 1 -0.000003420 -0.000022320 0.000037120 12 1 0.000075413 0.000021731 -0.000037304 13 1 0.000005842 0.000021243 0.000002241 14 1 0.000015261 0.000024588 0.000030310 15 6 0.000052420 0.000101934 0.000169914 16 6 -0.000401903 0.000041706 -0.000463887 17 6 0.000153404 -0.000054065 -0.000724074 18 1 -0.000089971 -0.000015203 -0.000218918 19 1 -0.000156789 -0.000028291 0.000041490 20 1 -0.000235873 0.000004779 0.000123896 21 1 -0.000223738 0.000018462 -0.000315095 22 8 0.000387071 0.000430130 0.000785224 23 8 -0.000016521 -0.000513940 0.000798478 ------------------------------------------------------------------- Cartesian Forces: Max 0.000798478 RMS 0.000226880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000558420 RMS 0.000109987 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 --- -0.03891 -0.00014 0.00028 0.00193 0.00411 Eigenvalues --- 0.01344 0.01440 0.01498 0.01599 0.02301 Eigenvalues --- 0.02370 0.02529 0.02831 0.03217 0.03484 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05187 Eigenvalues --- 0.05191 0.05473 0.07198 0.07205 0.07503 Eigenvalues --- 0.07548 0.07929 0.08524 0.09189 0.09482 Eigenvalues --- 0.09506 0.10037 0.10655 0.10964 0.11804 Eigenvalues --- 0.11872 0.12667 0.14567 0.18627 0.18992 Eigenvalues --- 0.23389 0.25508 0.25891 0.25957 0.28656 Eigenvalues --- 0.29606 0.29901 0.30413 0.31513 0.31907 Eigenvalues --- 0.32030 0.32719 0.33947 0.35265 0.35277 Eigenvalues --- 0.35973 0.36064 0.37398 0.38793 0.39099 Eigenvalues --- 0.41533 0.41664 0.43840 Eigenvectors required to have negative eigenvalues: R16 R8 D73 D75 D82 1 -0.56180 -0.56171 -0.17478 0.17475 -0.15261 D79 R21 D11 D5 D17 1 0.15212 0.12434 0.11769 -0.11759 -0.11198 RFO step: Lambda0=4.154489090D-09 Lambda=-5.03147160D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06079915 RMS(Int)= 0.02662928 Iteration 2 RMS(Cart)= 0.03578089 RMS(Int)= 0.00364625 Iteration 3 RMS(Cart)= 0.00179564 RMS(Int)= 0.00326971 Iteration 4 RMS(Cart)= 0.00000128 RMS(Int)= 0.00326971 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00326971 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66697 0.00019 0.00000 -0.00039 -0.00113 2.66584 R2 2.61450 -0.00023 0.00000 -0.00554 -0.00588 2.60862 R3 2.05462 0.00001 0.00000 -0.00044 -0.00044 2.05418 R4 2.61334 -0.00008 0.00000 0.00334 0.00297 2.61631 R5 2.05471 0.00001 0.00000 -0.00111 -0.00111 2.05360 R6 2.86248 -0.00007 0.00000 0.00217 0.00294 2.86542 R7 2.05774 0.00000 0.00000 0.00041 0.00041 2.05815 R8 4.37060 -0.00028 0.00000 -0.09065 -0.09089 4.27971 R9 2.94403 0.00001 0.00000 -0.00046 0.00143 2.94545 R10 2.07565 -0.00001 0.00000 -0.00009 -0.00009 2.07557 R11 2.07633 0.00000 0.00000 -0.00059 -0.00059 2.07574 R12 2.86326 -0.00013 0.00000 -0.00364 -0.00294 2.86033 R13 2.07616 0.00002 0.00000 0.00082 0.00082 2.07698 R14 2.07554 -0.00001 0.00000 0.00042 0.00042 2.07596 R15 2.05780 -0.00001 0.00000 -0.00016 -0.00016 2.05765 R16 4.35051 -0.00028 0.00000 0.05268 0.05224 4.40275 R17 2.07060 -0.00023 0.00000 -0.00666 -0.00666 2.06394 R18 2.08438 -0.00005 0.00000 0.00865 0.00865 2.09303 R19 2.68840 0.00000 0.00000 -0.01011 -0.01020 2.67820 R20 2.68702 0.00014 0.00000 0.00102 -0.00014 2.68688 R21 2.61217 0.00021 0.00000 0.00165 0.00128 2.61345 R22 2.04280 0.00000 0.00000 0.00278 0.00278 2.04558 R23 2.62454 0.00056 0.00000 0.01630 0.01723 2.64176 R24 2.04324 -0.00002 0.00000 -0.00042 -0.00042 2.04281 R25 2.62713 0.00033 0.00000 -0.00306 -0.00348 2.62365 A1 2.06811 0.00004 0.00000 0.00439 0.00495 2.07306 A2 2.09128 -0.00001 0.00000 -0.00169 -0.00205 2.08922 A3 2.09741 -0.00004 0.00000 -0.00176 -0.00202 2.09539 A4 2.06940 -0.00001 0.00000 -0.00457 -0.00408 2.06531 A5 2.09095 0.00002 0.00000 0.00072 0.00038 2.09133 A6 2.09684 -0.00002 0.00000 0.00156 0.00131 2.09815 A7 2.10576 -0.00002 0.00000 -0.00445 -0.00501 2.10075 A8 2.07741 0.00001 0.00000 -0.00332 -0.00394 2.07347 A9 1.70251 -0.00004 0.00000 0.00565 0.00638 1.70889 A10 2.02374 0.00004 0.00000 -0.00304 -0.00223 2.02151 A11 1.63910 -0.00005 0.00000 0.01881 0.01784 1.65695 A12 1.73639 0.00002 0.00000 0.00181 0.00203 1.73842 A13 1.96894 0.00002 0.00000 -0.00034 -0.00069 1.96825 A14 1.92327 0.00000 0.00000 -0.00121 -0.00110 1.92217 A15 1.88630 -0.00003 0.00000 -0.00124 -0.00115 1.88515 A16 1.93717 0.00000 0.00000 -0.00126 -0.00103 1.93615 A17 1.90493 0.00000 0.00000 0.00216 0.00213 1.90706 A18 1.83776 0.00001 0.00000 0.00212 0.00207 1.83982 A19 1.96893 0.00005 0.00000 0.00018 -0.00026 1.96867 A20 1.90528 -0.00001 0.00000 -0.00075 -0.00075 1.90453 A21 1.93684 -0.00001 0.00000 0.00088 0.00113 1.93798 A22 1.88549 -0.00005 0.00000 0.00252 0.00266 1.88815 A23 1.92343 0.00000 0.00000 -0.00083 -0.00070 1.92273 A24 1.83844 0.00002 0.00000 -0.00210 -0.00217 1.83628 A25 2.10329 0.00001 0.00000 0.01049 0.00983 2.11313 A26 2.07677 0.00001 0.00000 0.00191 0.00106 2.07783 A27 1.70719 -0.00003 0.00000 -0.02664 -0.02589 1.68129 A28 2.02312 0.00003 0.00000 0.00261 0.00343 2.02655 A29 1.64342 -0.00005 0.00000 -0.00762 -0.00861 1.63481 A30 1.73619 -0.00003 0.00000 -0.00044 -0.00015 1.73604 A31 1.92163 0.00023 0.00000 0.00736 0.00709 1.92871 A32 1.91330 -0.00014 0.00000 -0.00013 0.00489 1.91820 A33 1.91468 -0.00015 0.00000 -0.01087 -0.00583 1.90885 A34 1.91821 -0.00018 0.00000 0.00515 0.00897 1.92718 A35 1.91826 -0.00017 0.00000 0.00496 0.00886 1.92713 A36 1.87725 0.00041 0.00000 -0.00685 -0.02495 1.85229 A37 1.86520 0.00002 0.00000 0.01951 0.01947 1.88467 A38 1.54264 0.00000 0.00000 0.02217 0.02182 1.56446 A39 1.80260 -0.00015 0.00000 -0.02366 -0.01955 1.78305 A40 2.22040 -0.00002 0.00000 -0.00958 -0.00879 2.21162 A41 1.90617 0.00003 0.00000 -0.01146 -0.01686 1.88930 A42 2.02297 0.00007 0.00000 0.00979 0.01264 2.03561 A43 1.87028 0.00000 0.00000 -0.01762 -0.01728 1.85300 A44 1.54948 -0.00003 0.00000 -0.02625 -0.02626 1.52322 A45 1.80315 -0.00023 0.00000 -0.03252 -0.02903 1.77412 A46 2.21677 0.00000 0.00000 0.01709 0.01744 2.23421 A47 1.90455 0.00008 0.00000 0.00181 -0.00512 1.89943 A48 2.02102 0.00005 0.00000 0.02426 0.02640 2.04742 A49 1.86361 -0.00028 0.00000 -0.01552 -0.03602 1.82759 A50 1.86406 -0.00026 0.00000 -0.01911 -0.04232 1.82174 D1 0.00173 -0.00002 0.00000 -0.01607 -0.01606 -0.01434 D2 -2.89733 0.00004 0.00000 -0.00580 -0.00552 -2.90284 D3 2.89906 -0.00006 0.00000 -0.01205 -0.01235 2.88671 D4 0.00000 0.00000 0.00000 -0.00178 -0.00180 -0.00180 D5 -0.58785 0.00011 0.00000 0.02665 0.02672 -0.56113 D6 2.98968 -0.00002 0.00000 -0.01269 -0.01307 2.97661 D7 1.14960 0.00003 0.00000 0.00359 0.00255 1.15215 D8 2.79889 0.00014 0.00000 0.02260 0.02299 2.82187 D9 0.09323 0.00001 0.00000 -0.01674 -0.01680 0.07643 D10 -1.74684 0.00006 0.00000 -0.00047 -0.00119 -1.74803 D11 0.58156 -0.00008 0.00000 0.01673 0.01674 0.59830 D12 -2.98608 0.00001 0.00000 -0.01267 -0.01231 -2.99840 D13 -1.14845 0.00001 0.00000 -0.00804 -0.00718 -1.15563 D14 -2.80342 -0.00013 0.00000 0.00630 0.00601 -2.79741 D15 -0.08787 -0.00004 0.00000 -0.02310 -0.02304 -0.11091 D16 1.74976 -0.00004 0.00000 -0.01847 -0.01790 1.73186 D17 -0.54770 0.00007 0.00000 -0.03002 -0.02984 -0.57754 D18 -2.72355 0.00007 0.00000 -0.02718 -0.02714 -2.75069 D19 1.56008 0.00007 0.00000 -0.02837 -0.02838 1.53170 D20 3.00748 0.00000 0.00000 -0.00142 -0.00124 3.00624 D21 0.83163 -0.00001 0.00000 0.00142 0.00146 0.83308 D22 -1.16793 -0.00001 0.00000 0.00023 0.00021 -1.16771 D23 1.21789 -0.00001 0.00000 -0.01259 -0.01230 1.20558 D24 -0.95797 -0.00002 0.00000 -0.00975 -0.00961 -0.96757 D25 -2.95752 -0.00002 0.00000 -0.01094 -0.01085 -2.96837 D26 0.99660 -0.00001 0.00000 -0.00872 -0.00987 0.98673 D27 -3.04223 -0.00003 0.00000 -0.00681 -0.00636 -3.04858 D28 -1.01309 0.00002 0.00000 0.00680 0.01014 -1.00296 D29 -1.12637 0.00003 0.00000 -0.00880 -0.00954 -1.13591 D30 1.11800 0.00001 0.00000 -0.00689 -0.00603 1.11196 D31 -3.13606 0.00006 0.00000 0.00671 0.01046 -3.12559 D32 3.11236 0.00000 0.00000 -0.01017 -0.01169 3.10067 D33 -0.92647 -0.00003 0.00000 -0.00826 -0.00818 -0.93464 D34 1.10267 0.00003 0.00000 0.00535 0.00832 1.11098 D35 -0.00735 0.00001 0.00000 0.03879 0.03876 0.03141 D36 2.08897 -0.00002 0.00000 0.04157 0.04144 2.13040 D37 -2.17554 -0.00002 0.00000 0.03908 0.03901 -2.13653 D38 2.16089 0.00002 0.00000 0.03596 0.03601 2.19689 D39 -2.02598 -0.00001 0.00000 0.03874 0.03868 -1.98730 D40 -0.00730 -0.00001 0.00000 0.03625 0.03626 0.02896 D41 -2.10446 0.00004 0.00000 0.03909 0.03919 -2.06527 D42 -0.00815 0.00000 0.00000 0.04187 0.04187 0.03372 D43 2.01054 0.00001 0.00000 0.03938 0.03944 2.04998 D44 0.56026 -0.00009 0.00000 -0.03934 -0.03958 0.52067 D45 -3.00450 0.00003 0.00000 -0.00140 -0.00153 -3.00604 D46 -1.21303 -0.00002 0.00000 -0.00533 -0.00553 -1.21856 D47 -1.54739 -0.00007 0.00000 -0.04023 -0.04030 -1.58769 D48 1.17103 0.00004 0.00000 -0.00229 -0.00225 1.16878 D49 2.96251 0.00000 0.00000 -0.00622 -0.00624 2.95626 D50 2.73579 -0.00007 0.00000 -0.03869 -0.03883 2.69696 D51 -0.82897 0.00005 0.00000 -0.00075 -0.00078 -0.82975 D52 0.96251 0.00000 0.00000 -0.00469 -0.00477 0.95773 D53 -0.99154 0.00000 0.00000 -0.01783 -0.01674 -1.00828 D54 3.04753 0.00001 0.00000 -0.02232 -0.02252 3.02502 D55 1.01864 -0.00001 0.00000 -0.03768 -0.04145 0.97719 D56 1.13054 -0.00001 0.00000 -0.01319 -0.01239 1.11815 D57 -1.11357 0.00000 0.00000 -0.01768 -0.01818 -1.13174 D58 3.14072 -0.00002 0.00000 -0.03304 -0.03711 3.10361 D59 -3.10788 0.00001 0.00000 -0.01229 -0.01082 -3.11870 D60 0.93120 0.00002 0.00000 -0.01678 -0.01660 0.91459 D61 -1.09770 0.00000 0.00000 -0.03214 -0.03553 -1.13323 D62 -2.20597 -0.00011 0.00000 -0.31842 -0.31530 -2.52127 D63 1.96289 -0.00019 0.00000 -0.33072 -0.33315 1.62974 D64 -0.12509 -0.00012 0.00000 -0.33555 -0.33396 -0.45905 D65 2.20193 0.00016 0.00000 0.34768 0.34459 2.54652 D66 -1.96601 0.00024 0.00000 0.35301 0.35531 -1.61071 D67 0.12193 0.00017 0.00000 0.35796 0.35618 0.47811 D68 -0.00295 -0.00001 0.00000 0.01544 0.01544 0.01249 D69 1.77414 -0.00005 0.00000 -0.02633 -0.02635 1.74779 D70 -1.94430 0.00022 0.00000 0.06087 0.05921 -1.88509 D71 -1.76835 -0.00001 0.00000 -0.02607 -0.02593 -1.79428 D72 0.00874 -0.00005 0.00000 -0.06784 -0.06772 -0.05898 D73 2.57349 0.00022 0.00000 0.01936 0.01784 2.59133 D74 1.93601 -0.00016 0.00000 -0.00757 -0.00554 1.93047 D75 -2.57008 -0.00021 0.00000 -0.04934 -0.04734 -2.61742 D76 -0.00534 0.00006 0.00000 0.03786 0.03823 0.03289 D77 2.06148 -0.00002 0.00000 0.19236 0.18995 2.25142 D78 0.08134 0.00002 0.00000 0.18632 0.18382 0.26516 D79 -2.56832 -0.00008 0.00000 0.20848 0.20834 -2.35998 D80 -2.05846 -0.00004 0.00000 -0.21094 -0.20776 -2.26621 D81 -0.07295 -0.00012 0.00000 -0.24591 -0.24269 -0.31565 D82 2.56376 0.00010 0.00000 -0.17121 -0.16941 2.39435 Item Value Threshold Converged? Maximum Force 0.000558 0.000450 NO RMS Force 0.000110 0.000300 YES Maximum Displacement 0.632550 0.001800 NO RMS Displacement 0.093090 0.001200 NO Predicted change in Energy=-4.996343D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.824514 -0.712448 1.537579 2 6 0 -0.810940 0.698189 1.538112 3 6 0 -1.100648 1.358544 0.356242 4 6 0 -2.109616 0.780828 -0.617122 5 6 0 -2.114251 -0.777800 -0.627086 6 6 0 -1.141627 -1.373534 0.367975 7 1 0 -0.376824 -1.255733 2.365854 8 1 0 -0.355026 1.233987 2.366373 9 1 0 -0.961422 2.437763 0.310452 10 1 0 -1.933171 1.179170 -1.625362 11 1 0 -3.122806 -1.136432 -0.377693 12 1 0 -1.003848 -2.452409 0.316386 13 1 0 -1.911059 -1.166339 -1.634342 14 1 0 -3.105491 1.144408 -0.329712 15 6 0 2.605978 0.014031 0.136587 16 6 0 0.713164 0.693092 -0.825386 17 6 0 0.735508 -0.689696 -0.830719 18 1 0 3.043179 0.016215 1.137452 19 1 0 0.410731 1.338597 -1.640009 20 1 0 0.412898 -1.357661 -1.617059 21 1 0 3.401306 0.008681 -0.634234 22 8 0 1.767344 1.144875 -0.026079 23 8 0 1.766627 -1.124366 -0.008865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410703 0.000000 3 C 2.400170 1.384492 0.000000 4 C 2.919606 2.517623 1.516315 0.000000 5 C 2.520608 2.926644 2.560916 1.558666 0.000000 6 C 1.380423 2.402210 2.732411 2.559042 1.513619 7 H 1.087025 2.165969 3.375931 4.006032 3.493532 8 H 2.167009 1.086716 2.147578 3.490728 4.012849 9 H 3.383551 2.134458 1.089125 2.219049 3.542293 10 H 3.848576 3.390917 2.156856 1.098343 2.204331 11 H 3.021618 3.518646 3.294343 2.181689 1.099089 12 H 2.133292 3.384685 3.812390 3.542313 2.219786 13 H 3.383441 3.840728 3.315754 2.205815 1.098551 14 H 3.483898 2.992130 2.129738 1.098436 2.183087 15 C 3.776086 3.756018 3.949055 4.836619 4.846726 16 C 3.150174 2.812301 2.264726 2.831812 3.193293 17 C 2.836022 3.151046 2.995936 3.209797 2.858383 18 H 3.956021 3.934444 4.425318 5.496768 5.508461 19 H 3.978653 3.464542 2.503933 2.776609 3.446836 20 H 3.449525 3.959722 3.682731 3.454865 2.775386 21 H 4.805659 4.789313 4.803203 5.564779 5.571353 22 O 3.551394 3.048568 2.901241 3.938614 4.373175 23 O 3.045518 3.515494 3.810435 4.361766 3.945063 6 7 8 9 10 6 C 0.000000 7 H 2.142504 0.000000 8 H 3.378092 2.489815 0.000000 9 H 3.815989 4.267124 2.458374 0.000000 10 H 3.334102 4.927553 4.292726 2.505141 0.000000 11 H 2.130096 3.883516 4.561731 4.233202 2.886854 12 H 1.088859 2.454692 4.267661 4.890359 4.221658 13 H 2.155047 4.285258 4.918183 4.203996 2.345631 14 H 3.268571 4.524641 3.852526 2.584494 1.747641 15 C 4.002927 3.934342 3.902279 4.316370 5.006585 16 C 3.022466 3.894869 3.408947 2.671749 2.807014 17 C 2.329836 3.431583 3.887316 3.736689 3.353501 18 H 4.476170 3.850097 3.813268 4.752331 5.809447 19 H 3.714495 4.837120 4.080248 2.625884 2.349364 20 H 2.521341 4.061729 4.813946 4.473176 3.455377 21 H 4.853162 4.987338 4.961356 5.081955 5.550588 22 O 3.867787 4.010201 3.199409 3.038252 4.031463 23 O 2.943134 3.201708 3.962954 4.498109 4.648425 11 12 13 14 15 11 H 0.000000 12 H 2.589116 0.000000 13 H 1.745964 2.506461 0.000000 14 H 2.281411 4.215618 2.910030 0.000000 15 C 5.865750 4.375671 4.993304 5.840896 0.000000 16 C 4.273436 3.761109 3.316389 3.877048 2.229184 17 C 3.910421 2.729169 2.806655 4.285816 2.220264 18 H 6.453188 4.811099 5.798771 6.421178 1.092191 19 H 4.495008 4.494467 3.415471 3.757446 3.119275 20 H 3.753155 2.635118 2.331883 4.505183 3.125126 21 H 6.628811 5.134785 5.531917 6.612187 1.107583 22 O 5.407546 4.553815 4.632371 4.882285 1.417242 23 O 4.903339 3.089501 4.021108 5.384033 1.421835 16 17 18 19 20 16 C 0.000000 17 C 1.382979 0.000000 18 H 3.120876 3.114058 0.000000 19 H 1.082475 2.207805 4.048798 0.000000 20 H 2.218670 1.081010 4.048857 2.696357 0.000000 21 H 2.780479 2.762755 1.807536 3.424003 3.429784 22 O 1.397961 2.253394 2.062870 2.117238 3.260127 23 O 2.253807 1.388376 2.060231 3.250426 2.115017 21 22 23 21 H 0.000000 22 O 2.081015 0.000000 23 O 2.084960 2.269307 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 -0.845669 -0.733500 1.449691 2 6 0 -0.820225 0.676717 1.476598 3 6 0 -1.077315 1.361104 0.300870 4 6 0 -2.068641 0.810225 -0.705616 5 6 0 -2.086180 -0.747858 -0.744481 6 6 0 -1.141570 -1.370263 0.261186 7 1 0 -0.421589 -1.295774 2.277719 8 1 0 -0.378832 1.193230 2.324736 9 1 0 -0.927992 2.439706 0.278197 10 1 0 -1.865886 1.225357 -1.702066 11 1 0 -3.103149 -1.102057 -0.524675 12 1 0 -1.011744 -2.449190 0.192806 13 1 0 -1.863338 -1.119700 -1.753881 14 1 0 -3.067716 1.177283 -0.434177 15 6 0 2.621898 -0.011896 0.140457 16 6 0 0.757316 0.701350 -0.851447 17 6 0 0.768125 -0.681253 -0.881824 18 1 0 3.036150 -0.031877 1.150842 19 1 0 0.479001 1.364289 -1.660648 20 1 0 0.457925 -1.331852 -1.687480 21 1 0 3.434535 -0.010187 -0.612111 22 8 0 1.796752 1.129104 -0.020246 23 8 0 1.776523 -1.139977 -0.044988 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9675906 0.9966737 0.9246020 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 649.5239116002 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= 1.08D-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= 0.999927 -0.011155 0.000680 0.004485 Ang= -1.38 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490068746 A.U. after 12 cycles NFock= 12 Conv=0.94D-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 -0.000319913 0.000122740 0.001102187 2 6 -0.000036691 0.000290901 -0.000409151 3 6 -0.000549585 -0.000043085 0.000459706 4 6 0.000749629 -0.000314470 -0.000041045 5 6 -0.000422526 0.000481149 -0.000006677 6 6 0.000714880 -0.000501622 -0.000992583 7 1 0.000038190 -0.000000242 -0.000017403 8 1 0.000215481 -0.000023471 -0.000054855 9 1 0.000176200 -0.000074769 -0.000223475 10 1 -0.000018747 -0.000103515 0.000052480 11 1 0.000157462 -0.000003352 0.000035253 12 1 -0.000388700 -0.000054216 0.000084343 13 1 0.000077729 0.000116556 0.000106168 14 1 0.000028066 -0.000029687 0.000119724 15 6 -0.001464813 -0.000862343 0.002640465 16 6 0.000309356 0.001562898 -0.001275443 17 6 -0.004705543 -0.001412768 0.000091485 18 1 -0.000638067 0.000360606 0.000510311 19 1 -0.000259174 0.000124078 0.000197124 20 1 0.000241830 0.000091976 -0.000322525 21 1 -0.002004241 -0.000280643 0.000133631 22 8 0.002122205 0.001890533 -0.000969559 23 8 0.005976974 -0.001337254 -0.001220161 ------------------------------------------------------------------- Cartesian Forces: Max 0.005976974 RMS 0.001183848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003153491 RMS 0.000524416 Search for a saddle point. Step number 6 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 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03889 0.00027 0.00167 0.00268 0.00419 Eigenvalues --- 0.01344 0.01441 0.01498 0.01599 0.02301 Eigenvalues --- 0.02370 0.02529 0.02831 0.03217 0.03489 Eigenvalues --- 0.03607 0.04080 0.04362 0.04639 0.05186 Eigenvalues --- 0.05189 0.05471 0.07197 0.07203 0.07503 Eigenvalues --- 0.07548 0.07929 0.08523 0.09184 0.09375 Eigenvalues --- 0.09510 0.09994 0.10655 0.10956 0.11802 Eigenvalues --- 0.11869 0.12559 0.14557 0.18553 0.18962 Eigenvalues --- 0.22745 0.25283 0.25516 0.25887 0.28485 Eigenvalues --- 0.28655 0.29880 0.30408 0.31509 0.31807 Eigenvalues --- 0.31909 0.32728 0.33950 0.35261 0.35274 Eigenvalues --- 0.35972 0.36063 0.36962 0.38791 0.39046 Eigenvalues --- 0.41451 0.41523 0.43836 Eigenvectors required to have negative eigenvalues: R8 R16 D75 D73 D79 1 0.56381 0.55992 -0.17554 0.17417 -0.15652 D82 R21 D11 D5 D69 1 0.15379 -0.12359 -0.11774 0.11771 -0.11219 RFO step: Lambda0=8.592270165D-06 Lambda=-1.34515317D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05009282 RMS(Int)= 0.00297807 Iteration 2 RMS(Cart)= 0.00362619 RMS(Int)= 0.00097451 Iteration 3 RMS(Cart)= 0.00000436 RMS(Int)= 0.00097451 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00097451 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66584 0.00043 0.00000 0.00221 0.00195 2.66779 R2 2.60862 0.00094 0.00000 0.00460 0.00450 2.61312 R3 2.05418 0.00000 0.00000 0.00012 0.00012 2.05430 R4 2.61631 -0.00010 0.00000 -0.00316 -0.00331 2.61301 R5 2.05360 0.00004 0.00000 0.00071 0.00071 2.05431 R6 2.86542 -0.00035 0.00000 -0.00354 -0.00329 2.86213 R7 2.05815 -0.00004 0.00000 -0.00045 -0.00045 2.05769 R8 4.27971 -0.00028 0.00000 0.06600 0.06595 4.34566 R9 2.94545 -0.00019 0.00000 -0.00282 -0.00224 2.94321 R10 2.07557 -0.00009 0.00000 -0.00025 -0.00025 2.07532 R11 2.07574 0.00000 0.00000 0.00061 0.00061 2.07635 R12 2.86033 0.00005 0.00000 0.00160 0.00180 2.86213 R13 2.07698 -0.00014 0.00000 -0.00074 -0.00074 2.07624 R14 2.07596 -0.00012 0.00000 -0.00034 -0.00034 2.07562 R15 2.05765 0.00000 0.00000 0.00011 0.00011 2.05776 R16 4.40275 -0.00022 0.00000 -0.04366 -0.04380 4.35895 R17 2.06394 0.00021 0.00000 0.00310 0.00310 2.06704 R18 2.09303 -0.00153 0.00000 -0.00671 -0.00671 2.08632 R19 2.67820 0.00020 0.00000 0.00773 0.00779 2.68599 R20 2.68688 -0.00104 0.00000 -0.00261 -0.00303 2.68385 R21 2.61345 0.00186 0.00000 0.00121 0.00112 2.61457 R22 2.04558 0.00000 0.00000 -0.00196 -0.00196 2.04362 R23 2.64176 0.00099 0.00000 -0.00889 -0.00851 2.63325 R24 2.04281 0.00011 0.00000 0.00053 0.00053 2.04334 R25 2.62365 0.00315 0.00000 0.01075 0.01051 2.63417 A1 2.07306 -0.00018 0.00000 -0.00385 -0.00368 2.06938 A2 2.08922 0.00011 0.00000 0.00119 0.00107 2.09029 A3 2.09539 0.00006 0.00000 0.00092 0.00083 2.09621 A4 2.06531 0.00020 0.00000 0.00324 0.00339 2.06870 A5 2.09133 -0.00010 0.00000 -0.00115 -0.00125 2.09009 A6 2.09815 -0.00009 0.00000 -0.00108 -0.00116 2.09699 A7 2.10075 -0.00013 0.00000 0.00348 0.00326 2.10401 A8 2.07347 0.00008 0.00000 0.00411 0.00387 2.07733 A9 1.70889 0.00020 0.00000 -0.00823 -0.00797 1.70092 A10 2.02151 0.00010 0.00000 0.00212 0.00231 2.02382 A11 1.65695 -0.00011 0.00000 -0.01006 -0.01034 1.64661 A12 1.73842 -0.00022 0.00000 -0.00373 -0.00367 1.73475 A13 1.96825 0.00037 0.00000 0.00138 0.00133 1.96958 A14 1.92217 -0.00004 0.00000 0.00162 0.00163 1.92380 A15 1.88515 -0.00018 0.00000 -0.00076 -0.00074 1.88441 A16 1.93615 -0.00013 0.00000 0.00025 0.00031 1.93646 A17 1.90706 -0.00014 0.00000 -0.00170 -0.00172 1.90534 A18 1.83982 0.00010 0.00000 -0.00104 -0.00104 1.83878 A19 1.96867 0.00008 0.00000 0.00072 0.00060 1.96928 A20 1.90453 0.00000 0.00000 0.00111 0.00111 1.90564 A21 1.93798 -0.00004 0.00000 -0.00118 -0.00112 1.93686 A22 1.88815 -0.00007 0.00000 -0.00135 -0.00131 1.88684 A23 1.92273 -0.00003 0.00000 -0.00074 -0.00071 1.92202 A24 1.83628 0.00006 0.00000 0.00151 0.00150 1.83777 A25 2.11313 -0.00030 0.00000 -0.00518 -0.00538 2.10774 A26 2.07783 0.00012 0.00000 0.00013 -0.00019 2.07764 A27 1.68129 0.00011 0.00000 0.01584 0.01607 1.69737 A28 2.02655 0.00013 0.00000 -0.00361 -0.00337 2.02318 A29 1.63481 -0.00011 0.00000 0.00486 0.00456 1.63937 A30 1.73604 0.00012 0.00000 0.00132 0.00141 1.73745 A31 1.92871 0.00107 0.00000 0.00273 0.00260 1.93132 A32 1.91820 -0.00037 0.00000 -0.00669 -0.00542 1.91278 A33 1.90885 0.00001 0.00000 0.00494 0.00629 1.91514 A34 1.92718 -0.00129 0.00000 -0.01272 -0.01147 1.91571 A35 1.92713 -0.00156 0.00000 -0.01406 -0.01276 1.91437 A36 1.85229 0.00216 0.00000 0.02665 0.02134 1.87363 A37 1.88467 -0.00021 0.00000 -0.01542 -0.01547 1.86920 A38 1.56446 0.00017 0.00000 -0.01656 -0.01666 1.54780 A39 1.78305 -0.00017 0.00000 0.00069 0.00205 1.78510 A40 2.21162 -0.00012 0.00000 0.00835 0.00844 2.22006 A41 1.88930 0.00024 0.00000 0.01473 0.01305 1.90235 A42 2.03561 -0.00002 0.00000 -0.00520 -0.00461 2.03099 A43 1.85300 0.00001 0.00000 0.01402 0.01417 1.86717 A44 1.52322 0.00034 0.00000 0.01967 0.01972 1.54294 A45 1.77412 0.00051 0.00000 0.01586 0.01673 1.79084 A46 2.23421 -0.00024 0.00000 -0.01189 -0.01199 2.22221 A47 1.89943 -0.00038 0.00000 0.00402 0.00178 1.90121 A48 2.04742 0.00023 0.00000 -0.01683 -0.01628 2.03114 A49 1.82759 -0.00053 0.00000 0.02700 0.02110 1.84868 A50 1.82174 -0.00066 0.00000 0.03508 0.02786 1.84959 D1 -0.01434 0.00014 0.00000 0.01572 0.01572 0.00138 D2 -2.90284 0.00009 0.00000 0.01145 0.01153 -2.89131 D3 2.88671 0.00007 0.00000 0.00781 0.00772 2.89442 D4 -0.00180 0.00002 0.00000 0.00353 0.00352 0.00173 D5 -0.56113 -0.00001 0.00000 -0.01630 -0.01628 -0.57742 D6 2.97661 0.00012 0.00000 0.00946 0.00935 2.98597 D7 1.15215 -0.00012 0.00000 -0.00167 -0.00199 1.15016 D8 2.82187 0.00006 0.00000 -0.00839 -0.00828 2.81359 D9 0.07643 0.00018 0.00000 0.01737 0.01736 0.09379 D10 -1.74803 -0.00006 0.00000 0.00624 0.00601 -1.74202 D11 0.59830 -0.00020 0.00000 -0.01484 -0.01485 0.58345 D12 -2.99840 -0.00005 0.00000 0.00953 0.00964 -2.98876 D13 -1.15563 -0.00016 0.00000 0.00133 0.00157 -1.15406 D14 -2.79741 -0.00015 0.00000 -0.01056 -0.01065 -2.80806 D15 -0.11091 0.00000 0.00000 0.01381 0.01384 -0.09708 D16 1.73186 -0.00011 0.00000 0.00561 0.00577 1.73763 D17 -0.57754 0.00008 0.00000 0.01532 0.01537 -0.56217 D18 -2.75069 0.00001 0.00000 0.01274 0.01274 -2.73795 D19 1.53170 0.00001 0.00000 0.01354 0.01354 1.54523 D20 3.00624 -0.00007 0.00000 -0.00884 -0.00878 2.99746 D21 0.83308 -0.00014 0.00000 -0.01141 -0.01141 0.82167 D22 -1.16771 -0.00013 0.00000 -0.01061 -0.01061 -1.17832 D23 1.20558 0.00021 0.00000 0.00016 0.00026 1.20584 D24 -0.96757 0.00014 0.00000 -0.00242 -0.00237 -0.96994 D25 -2.96837 0.00015 0.00000 -0.00162 -0.00157 -2.96994 D26 0.98673 0.00003 0.00000 0.00606 0.00570 0.99243 D27 -3.04858 -0.00008 0.00000 0.00438 0.00458 -3.04400 D28 -1.00296 -0.00008 0.00000 -0.00486 -0.00389 -1.00684 D29 -1.13591 0.00015 0.00000 0.00620 0.00594 -1.12997 D30 1.11196 0.00004 0.00000 0.00451 0.00482 1.11678 D31 -3.12559 0.00004 0.00000 -0.00472 -0.00365 -3.12925 D32 3.10067 0.00011 0.00000 0.00706 0.00659 3.10726 D33 -0.93464 0.00000 0.00000 0.00538 0.00547 -0.92917 D34 1.11098 0.00001 0.00000 -0.00385 -0.00300 1.10798 D35 0.03141 -0.00007 0.00000 -0.01592 -0.01592 0.01549 D36 2.13040 -0.00010 0.00000 -0.01639 -0.01642 2.11398 D37 -2.13653 -0.00006 0.00000 -0.01457 -0.01459 -2.15111 D38 2.19689 0.00006 0.00000 -0.01257 -0.01255 2.18435 D39 -1.98730 0.00002 0.00000 -0.01304 -0.01305 -2.00035 D40 0.02896 0.00006 0.00000 -0.01122 -0.01121 0.01775 D41 -2.06527 0.00002 0.00000 -0.01469 -0.01466 -2.07993 D42 0.03372 -0.00002 0.00000 -0.01516 -0.01516 0.01856 D43 2.04998 0.00003 0.00000 -0.01334 -0.01332 2.03665 D44 0.52067 0.00001 0.00000 0.01729 0.01721 0.53788 D45 -3.00604 -0.00011 0.00000 -0.00693 -0.00696 -3.01300 D46 -1.21856 -0.00001 0.00000 -0.00356 -0.00362 -1.22218 D47 -1.58769 0.00001 0.00000 0.01636 0.01633 -1.57136 D48 1.16878 -0.00011 0.00000 -0.00786 -0.00784 1.16095 D49 2.95626 -0.00001 0.00000 -0.00449 -0.00450 2.95176 D50 2.69696 0.00000 0.00000 0.01569 0.01565 2.71262 D51 -0.82975 -0.00012 0.00000 -0.00852 -0.00852 -0.83826 D52 0.95773 -0.00002 0.00000 -0.00515 -0.00518 0.95255 D53 -1.00828 0.00011 0.00000 0.00803 0.00839 -0.99989 D54 3.02502 0.00024 0.00000 0.01158 0.01147 3.03648 D55 0.97719 -0.00009 0.00000 0.02386 0.02265 0.99984 D56 1.11815 -0.00020 0.00000 0.00588 0.00617 1.12432 D57 -1.13174 -0.00007 0.00000 0.00943 0.00925 -1.12249 D58 3.10361 -0.00040 0.00000 0.02171 0.02044 3.12405 D59 -3.11870 -0.00007 0.00000 0.00346 0.00395 -3.11475 D60 0.91459 0.00007 0.00000 0.00701 0.00703 0.92162 D61 -1.13323 -0.00027 0.00000 0.01929 0.01822 -1.11502 D62 -2.52127 -0.00016 0.00000 0.15478 0.15565 -2.36562 D63 1.62974 -0.00041 0.00000 0.16424 0.16341 1.79315 D64 -0.45905 0.00088 0.00000 0.17221 0.17245 -0.28659 D65 2.54652 -0.00057 0.00000 -0.18187 -0.18264 2.36388 D66 -1.61071 -0.00023 0.00000 -0.18429 -0.18353 -1.79424 D67 0.47811 -0.00134 0.00000 -0.19139 -0.19175 0.28637 D68 0.01249 0.00003 0.00000 -0.00794 -0.00794 0.00455 D69 1.74779 0.00039 0.00000 0.02513 0.02504 1.77283 D70 -1.88509 -0.00040 0.00000 -0.03410 -0.03448 -1.91956 D71 -1.79428 0.00003 0.00000 0.02315 0.02333 -1.77095 D72 -0.05898 0.00039 0.00000 0.05622 0.05631 -0.00267 D73 2.59133 -0.00039 0.00000 -0.00302 -0.00321 2.58812 D74 1.93047 -0.00016 0.00000 -0.00752 -0.00692 1.92355 D75 -2.61742 0.00020 0.00000 0.02555 0.02606 -2.59135 D76 0.03289 -0.00058 0.00000 -0.03368 -0.03345 -0.00056 D77 2.25142 -0.00092 0.00000 -0.09782 -0.09830 2.15312 D78 0.26516 -0.00070 0.00000 -0.08649 -0.08688 0.17828 D79 -2.35998 -0.00082 0.00000 -0.11790 -0.11757 -2.47755 D80 -2.26621 0.00139 0.00000 0.11304 0.11384 -2.15237 D81 -0.31565 0.00150 0.00000 0.13726 0.13807 -0.17758 D82 2.39435 0.00068 0.00000 0.08599 0.08652 2.48088 Item Value Threshold Converged? Maximum Force 0.003153 0.000450 NO RMS Force 0.000524 0.000300 NO Maximum Displacement 0.325954 0.001800 NO RMS Displacement 0.049830 0.001200 NO Predicted change in Energy=-8.556425D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.788281 -0.707227 1.529853 2 6 0 -0.782466 0.704496 1.529478 3 6 0 -1.103524 1.365894 0.358388 4 6 0 -2.117332 0.781114 -0.602947 5 6 0 -2.114314 -0.776340 -0.611531 6 6 0 -1.113061 -1.367440 0.359049 7 1 0 -0.324119 -1.248602 2.350360 8 1 0 -0.312385 1.242266 2.348988 9 1 0 -0.963285 2.444405 0.305303 10 1 0 -1.956187 1.179685 -1.613511 11 1 0 -3.113413 -1.140858 -0.335729 12 1 0 -0.979069 -2.446792 0.306228 13 1 0 -1.933700 -1.163576 -1.623386 14 1 0 -3.112659 1.138312 -0.304616 15 6 0 2.579604 0.001866 0.175330 16 6 0 0.715973 0.689658 -0.874663 17 6 0 0.717382 -0.693910 -0.872420 18 1 0 2.870692 0.005338 1.229714 19 1 0 0.386634 1.341864 -1.671954 20 1 0 0.387842 -1.351130 -1.665294 21 1 0 3.471768 0.001158 -0.475001 22 8 0 1.782918 1.145591 -0.102991 23 8 0 1.786475 -1.143811 -0.099309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411735 0.000000 3 C 2.401986 1.382743 0.000000 4 C 2.920680 2.516937 1.514575 0.000000 5 C 2.519655 2.924143 2.559611 1.557481 0.000000 6 C 1.382802 2.402523 2.733351 2.559352 1.514573 7 H 1.087090 2.167607 3.378019 4.007166 3.492939 8 H 2.167483 1.087092 2.145617 3.490618 4.010784 9 H 3.385695 2.135084 1.088885 2.218846 3.540996 10 H 3.847750 3.388481 2.156408 1.098211 2.203407 11 H 3.012419 3.509650 3.287135 2.181183 1.098699 12 H 2.135356 3.386091 3.815074 3.541415 2.218439 13 H 3.385728 3.841300 3.318861 2.203823 1.098373 14 H 3.489129 2.996981 2.127908 1.098757 2.181005 15 C 3.698675 3.692008 3.931859 4.824329 4.822616 16 C 3.161608 2.832920 2.299626 2.847773 3.198267 17 C 2.835156 3.158195 3.012205 3.206854 2.844883 18 H 3.739774 3.731520 4.290071 5.370368 5.371358 19 H 3.978789 3.467304 2.518618 2.779759 3.444710 20 H 3.465088 3.975146 3.701578 3.457014 2.775173 21 H 4.761225 4.755116 4.846683 5.644709 5.641583 22 O 3.565134 3.072575 2.931374 3.949019 4.375026 23 O 3.078009 3.559303 3.854892 4.381631 3.951399 6 7 8 9 10 6 C 0.000000 7 H 2.145197 0.000000 8 H 3.378091 2.490896 0.000000 9 H 3.815165 4.269554 2.458751 0.000000 10 H 3.330120 4.926712 4.290385 2.503441 0.000000 11 H 2.129663 3.873866 4.553322 4.229430 2.890817 12 H 1.088920 2.458271 4.269249 4.891223 4.217997 13 H 2.155240 4.288197 4.918993 4.204649 2.343390 14 H 3.273780 4.530144 3.859268 2.587989 1.747096 15 C 3.942655 3.837452 3.824524 4.305224 5.016035 16 C 3.016465 3.903769 3.428531 2.700253 2.815397 17 C 2.306659 3.432013 3.897007 3.749759 3.347767 18 H 4.302657 3.610406 3.593709 4.637129 5.723790 19 H 3.703294 4.836806 4.082465 2.635797 2.349155 20 H 2.520107 4.079568 4.830164 4.484962 3.449954 21 H 4.856887 4.894213 4.882118 5.123283 5.669905 22 O 3.862059 4.023767 3.226740 3.065168 4.032833 23 O 2.944046 3.235191 4.011575 4.538742 4.658214 11 12 13 14 15 11 H 0.000000 12 H 2.583214 0.000000 13 H 1.746511 2.506267 0.000000 14 H 2.279382 4.216433 2.903065 0.000000 15 C 5.829017 4.321715 4.996353 5.824407 0.000000 16 C 4.278485 3.755661 3.319010 3.896750 2.246923 17 C 3.893942 2.709198 2.795133 4.283532 2.247166 18 H 6.290778 4.656869 5.708653 6.279991 1.093833 19 H 4.494411 4.486899 3.415192 3.762459 3.164991 20 H 3.751099 2.637389 2.329483 4.505804 3.165804 21 H 6.684924 5.139332 5.647520 6.684073 1.104032 22 O 5.408889 4.549863 4.632181 4.899733 1.421365 23 O 4.905589 3.083903 4.020311 5.408488 1.420231 16 17 18 19 20 16 C 0.000000 17 C 1.383570 0.000000 18 H 3.088610 3.089443 0.000000 19 H 1.081438 2.212018 4.046791 0.000000 20 H 2.213048 1.081288 4.047915 2.693003 0.000000 21 H 2.868479 2.868398 1.807585 3.570468 3.571566 22 O 1.393458 2.260786 2.063863 2.109449 3.258933 23 O 2.260255 1.393941 2.064551 3.257505 2.109849 21 22 23 21 H 0.000000 22 O 2.073724 0.000000 23 O 2.071790 2.289407 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 -0.819822 -0.708100 1.466759 2 6 0 -0.813250 0.703619 1.467758 3 6 0 -1.098926 1.366172 0.288186 4 6 0 -2.083954 0.782757 -0.703422 5 6 0 -2.081507 -0.774691 -0.713236 6 6 0 -1.109927 -1.367156 0.286239 7 1 0 -0.380597 -1.250417 2.300269 8 1 0 -0.367508 1.240444 2.301366 9 1 0 -0.956596 2.444649 0.240220 10 1 0 -1.892563 1.182081 -1.708398 11 1 0 -3.088573 -1.138884 -0.467631 12 1 0 -0.974994 -2.446539 0.236515 13 1 0 -1.871034 -1.161184 -1.719590 14 1 0 -3.087537 1.140258 -0.434572 15 6 0 2.587297 0.000252 0.213774 16 6 0 0.756139 0.689954 -0.890688 17 6 0 0.756747 -0.693616 -0.889579 18 1 0 2.846846 0.002683 1.276365 19 1 0 0.451045 1.343007 -1.696881 20 1 0 0.450626 -1.349992 -1.692477 21 1 0 3.498439 -0.000409 -0.409689 22 8 0 1.799863 1.144651 -0.087185 23 8 0 1.802094 -1.144755 -0.085345 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9516905 0.9975043 0.9262378 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 648.8511286831 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= 1.09D-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= 0.999955 0.008753 -0.001167 -0.003434 Ang= 1.09 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490575441 A.U. after 12 cycles NFock= 12 Conv=0.81D-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 -0.000033749 -0.000001097 -0.000251678 2 6 0.000118167 -0.000073562 0.000006443 3 6 -0.000076107 -0.000008250 0.000100143 4 6 -0.000061085 0.000044263 0.000000917 5 6 0.000026998 -0.000070170 0.000007766 6 6 0.000112432 0.000129581 0.000141857 7 1 -0.000006465 0.000003171 0.000014681 8 1 -0.000004664 -0.000007076 0.000001308 9 1 0.000022282 0.000009877 0.000021191 10 1 0.000041726 0.000019634 -0.000012881 11 1 -0.000006849 -0.000007731 0.000022359 12 1 0.000032876 0.000001707 0.000052110 13 1 -0.000036730 -0.000010773 -0.000016211 14 1 -0.000003843 0.000009018 -0.000062771 15 6 -0.000198083 0.000442110 -0.000984378 16 6 0.000363872 -0.000317543 0.000168527 17 6 0.001168507 0.000344335 0.000356831 18 1 -0.000144009 -0.000114656 -0.000107127 19 1 -0.000092050 -0.000004233 0.000062565 20 1 -0.000004022 0.000016103 0.000015562 21 1 0.000471500 0.000114200 0.000216413 22 8 -0.000370234 -0.000409844 0.000102385 23 8 -0.001320471 -0.000109065 0.000143988 ------------------------------------------------------------------- Cartesian Forces: Max 0.001320471 RMS 0.000287001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001010023 RMS 0.000137100 Search for a saddle point. Step number 7 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 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03892 0.00027 0.00184 0.00345 0.00454 Eigenvalues --- 0.01344 0.01442 0.01498 0.01600 0.02302 Eigenvalues --- 0.02378 0.02529 0.02833 0.03217 0.03498 Eigenvalues --- 0.03608 0.04080 0.04362 0.04642 0.05187 Eigenvalues --- 0.05191 0.05474 0.07199 0.07205 0.07503 Eigenvalues --- 0.07548 0.07939 0.08524 0.09192 0.09449 Eigenvalues --- 0.09532 0.10085 0.10657 0.10964 0.11802 Eigenvalues --- 0.11867 0.12637 0.14565 0.18602 0.18983 Eigenvalues --- 0.23139 0.25511 0.25782 0.25891 0.28656 Eigenvalues --- 0.29200 0.29885 0.30411 0.31511 0.31910 Eigenvalues --- 0.31970 0.32738 0.33959 0.35264 0.35276 Eigenvalues --- 0.35973 0.36065 0.37266 0.38792 0.39084 Eigenvalues --- 0.41529 0.41595 0.43841 Eigenvectors required to have negative eigenvalues: R8 R16 D73 D75 D79 1 -0.56424 -0.55948 -0.17479 0.17423 0.15701 D82 R21 D11 D5 D17 1 -0.15559 0.12391 0.11811 -0.11714 -0.11253 RFO step: Lambda0=5.653469573D-07 Lambda=-2.30508641D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00903578 RMS(Int)= 0.00005587 Iteration 2 RMS(Cart)= 0.00006724 RMS(Int)= 0.00001740 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001740 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66779 -0.00010 0.00000 -0.00059 -0.00058 2.66722 R2 2.61312 -0.00022 0.00000 0.00060 0.00061 2.61373 R3 2.05430 0.00001 0.00000 -0.00004 -0.00004 2.05426 R4 2.61301 -0.00002 0.00000 -0.00059 -0.00058 2.61242 R5 2.05431 0.00000 0.00000 0.00003 0.00003 2.05433 R6 2.86213 0.00001 0.00000 -0.00041 -0.00042 2.86172 R7 2.05769 0.00001 0.00000 0.00005 0.00005 2.05774 R8 4.34566 0.00000 0.00000 0.01419 0.01418 4.35985 R9 2.94321 0.00001 0.00000 0.00034 0.00033 2.94354 R10 2.07532 0.00002 0.00000 0.00034 0.00034 2.07566 R11 2.07635 -0.00001 0.00000 0.00004 0.00004 2.07639 R12 2.86213 0.00000 0.00000 0.00070 0.00070 2.86283 R13 2.07624 0.00001 0.00000 -0.00004 -0.00004 2.07620 R14 2.07562 0.00001 0.00000 -0.00019 -0.00019 2.07543 R15 2.05776 0.00000 0.00000 0.00004 0.00004 2.05780 R16 4.35895 -0.00004 0.00000 -0.02078 -0.02078 4.33817 R17 2.06704 -0.00014 0.00000 -0.00049 -0.00049 2.06656 R18 2.08632 0.00025 0.00000 0.00095 0.00095 2.08727 R19 2.68599 -0.00040 0.00000 -0.00127 -0.00127 2.68472 R20 2.68385 0.00015 0.00000 0.00050 0.00051 2.68436 R21 2.61457 -0.00033 0.00000 -0.00041 -0.00042 2.61415 R22 2.04362 -0.00002 0.00000 -0.00037 -0.00037 2.04325 R23 2.63325 -0.00057 0.00000 -0.00323 -0.00324 2.63002 R24 2.04334 -0.00002 0.00000 0.00046 0.00046 2.04380 R25 2.63417 -0.00101 0.00000 -0.00102 -0.00102 2.63315 A1 2.06938 0.00004 0.00000 -0.00122 -0.00123 2.06815 A2 2.09029 -0.00003 0.00000 0.00018 0.00019 2.09048 A3 2.09621 -0.00001 0.00000 0.00090 0.00091 2.09712 A4 2.06870 -0.00004 0.00000 0.00099 0.00098 2.06968 A5 2.09009 0.00001 0.00000 0.00000 0.00001 2.09010 A6 2.09699 0.00003 0.00000 -0.00061 -0.00061 2.09639 A7 2.10401 0.00005 0.00000 0.00373 0.00368 2.10769 A8 2.07733 -0.00001 0.00000 0.00003 0.00002 2.07736 A9 1.70092 -0.00008 0.00000 -0.00458 -0.00456 1.69636 A10 2.02382 -0.00002 0.00000 0.00021 0.00022 2.02404 A11 1.64661 0.00003 0.00000 -0.00568 -0.00569 1.64092 A12 1.73475 0.00003 0.00000 0.00089 0.00089 1.73564 A13 1.96958 -0.00007 0.00000 -0.00044 -0.00053 1.96905 A14 1.92380 0.00001 0.00000 -0.00124 -0.00121 1.92259 A15 1.88441 0.00003 0.00000 0.00230 0.00233 1.88674 A16 1.93646 0.00003 0.00000 0.00045 0.00048 1.93693 A17 1.90534 0.00002 0.00000 -0.00004 -0.00001 1.90533 A18 1.83878 -0.00002 0.00000 -0.00100 -0.00102 1.83776 A19 1.96928 -0.00001 0.00000 0.00005 -0.00004 1.96924 A20 1.90564 0.00001 0.00000 0.00008 0.00011 1.90575 A21 1.93686 0.00000 0.00000 -0.00037 -0.00035 1.93651 A22 1.88684 0.00001 0.00000 -0.00170 -0.00167 1.88516 A23 1.92202 0.00000 0.00000 0.00098 0.00102 1.92304 A24 1.83777 -0.00001 0.00000 0.00096 0.00095 1.83872 A25 2.10774 0.00004 0.00000 -0.00351 -0.00358 2.10417 A26 2.07764 -0.00002 0.00000 -0.00092 -0.00092 2.07672 A27 1.69737 -0.00004 0.00000 0.00421 0.00423 1.70160 A28 2.02318 -0.00002 0.00000 0.00017 0.00017 2.02334 A29 1.63937 0.00005 0.00000 0.00722 0.00722 1.64659 A30 1.73745 0.00000 0.00000 -0.00110 -0.00110 1.73635 A31 1.93132 -0.00017 0.00000 -0.00173 -0.00173 1.92959 A32 1.91278 -0.00011 0.00000 -0.00135 -0.00135 1.91143 A33 1.91514 -0.00028 0.00000 -0.00250 -0.00250 1.91264 A34 1.91571 0.00021 0.00000 0.00251 0.00251 1.91822 A35 1.91437 0.00038 0.00000 0.00381 0.00381 1.91818 A36 1.87363 -0.00003 0.00000 -0.00070 -0.00072 1.87291 A37 1.86920 0.00005 0.00000 -0.00365 -0.00367 1.86553 A38 1.54780 -0.00002 0.00000 -0.00674 -0.00673 1.54108 A39 1.78510 -0.00016 0.00000 0.00041 0.00043 1.78553 A40 2.22006 0.00003 0.00000 0.00324 0.00320 2.22326 A41 1.90235 0.00002 0.00000 0.00013 0.00012 1.90247 A42 2.03099 0.00001 0.00000 0.00239 0.00237 2.03337 A43 1.86717 -0.00002 0.00000 0.00398 0.00396 1.87113 A44 1.54294 0.00003 0.00000 0.00657 0.00660 1.54954 A45 1.79084 -0.00028 0.00000 -0.00416 -0.00414 1.78670 A46 2.22221 -0.00003 0.00000 -0.00373 -0.00376 2.21845 A47 1.90121 0.00022 0.00000 -0.00011 -0.00012 1.90109 A48 2.03114 -0.00008 0.00000 -0.00008 -0.00008 2.03106 A49 1.84868 -0.00011 0.00000 -0.00115 -0.00118 1.84750 A50 1.84959 -0.00019 0.00000 -0.00179 -0.00181 1.84778 D1 0.00138 0.00001 0.00000 0.00074 0.00074 0.00212 D2 -2.89131 0.00001 0.00000 -0.00087 -0.00088 -2.89219 D3 2.89442 0.00002 0.00000 0.00028 0.00029 2.89471 D4 0.00173 0.00001 0.00000 -0.00133 -0.00133 0.00040 D5 -0.57742 -0.00001 0.00000 -0.00806 -0.00803 -0.58545 D6 2.98597 0.00000 0.00000 0.00335 0.00336 2.98932 D7 1.15016 0.00003 0.00000 0.00234 0.00234 1.15249 D8 2.81359 -0.00001 0.00000 -0.00749 -0.00747 2.80612 D9 0.09379 -0.00001 0.00000 0.00392 0.00392 0.09771 D10 -1.74202 0.00003 0.00000 0.00291 0.00290 -1.73912 D11 0.58345 -0.00001 0.00000 -0.00634 -0.00636 0.57709 D12 -2.98876 0.00002 0.00000 0.00410 0.00409 -2.98467 D13 -1.15406 0.00000 0.00000 0.00236 0.00237 -1.15169 D14 -2.80806 -0.00001 0.00000 -0.00463 -0.00465 -2.81270 D15 -0.09708 0.00003 0.00000 0.00581 0.00581 -0.09127 D16 1.73763 0.00000 0.00000 0.00407 0.00409 1.74171 D17 -0.56217 0.00003 0.00000 0.02019 0.02019 -0.54198 D18 -2.73795 0.00004 0.00000 0.02086 0.02088 -2.71707 D19 1.54523 0.00004 0.00000 0.02143 0.02143 1.56667 D20 2.99746 0.00000 0.00000 0.01013 0.01012 3.00758 D21 0.82167 0.00001 0.00000 0.01080 0.01081 0.83248 D22 -1.17832 0.00001 0.00000 0.01137 0.01136 -1.16696 D23 1.20584 -0.00004 0.00000 0.01202 0.01201 1.21785 D24 -0.96994 -0.00003 0.00000 0.01270 0.01270 -0.95725 D25 -2.96994 -0.00003 0.00000 0.01327 0.01325 -2.95669 D26 0.99243 -0.00001 0.00000 0.00686 0.00685 0.99928 D27 -3.04400 0.00003 0.00000 0.00700 0.00700 -3.03700 D28 -1.00684 0.00002 0.00000 0.00792 0.00792 -0.99892 D29 -1.12997 -0.00005 0.00000 0.00496 0.00496 -1.12501 D30 1.11678 -0.00002 0.00000 0.00509 0.00511 1.12189 D31 -3.12925 -0.00003 0.00000 0.00602 0.00603 -3.12322 D32 3.10726 -0.00004 0.00000 0.00587 0.00586 3.11312 D33 -0.92917 0.00000 0.00000 0.00600 0.00601 -0.92316 D34 1.10798 -0.00001 0.00000 0.00693 0.00693 1.11492 D35 0.01549 -0.00001 0.00000 -0.02589 -0.02588 -0.01040 D36 2.11398 -0.00001 0.00000 -0.02794 -0.02794 2.08603 D37 -2.15111 -0.00001 0.00000 -0.02694 -0.02692 -2.17804 D38 2.18435 -0.00003 0.00000 -0.02750 -0.02751 2.15684 D39 -2.00035 -0.00003 0.00000 -0.02955 -0.02957 -2.02991 D40 0.01775 -0.00003 0.00000 -0.02855 -0.02855 -0.01080 D41 -2.07993 -0.00003 0.00000 -0.02848 -0.02847 -2.10841 D42 0.01856 -0.00002 0.00000 -0.03053 -0.03053 -0.01198 D43 2.03665 -0.00002 0.00000 -0.02953 -0.02951 2.00714 D44 0.53788 0.00000 0.00000 0.02168 0.02168 0.55956 D45 -3.01300 0.00000 0.00000 0.01039 0.01040 -3.00260 D46 -1.22218 0.00001 0.00000 0.01289 0.01291 -1.20927 D47 -1.57136 0.00000 0.00000 0.02270 0.02270 -1.54866 D48 1.16095 -0.00001 0.00000 0.01142 0.01143 1.17237 D49 2.95176 0.00001 0.00000 0.01392 0.01394 2.96570 D50 2.71262 0.00000 0.00000 0.02198 0.02197 2.73458 D51 -0.83826 0.00000 0.00000 0.01070 0.01069 -0.82757 D52 0.95255 0.00001 0.00000 0.01319 0.01320 0.96575 D53 -0.99989 -0.00004 0.00000 0.00652 0.00653 -0.99336 D54 3.03648 -0.00002 0.00000 0.00724 0.00723 3.04371 D55 0.99984 0.00007 0.00000 0.00611 0.00610 1.00595 D56 1.12432 0.00000 0.00000 0.00499 0.00499 1.12931 D57 -1.12249 0.00002 0.00000 0.00571 0.00569 -1.11680 D58 3.12405 0.00012 0.00000 0.00458 0.00457 3.12862 D59 -3.11475 -0.00001 0.00000 0.00660 0.00661 -3.10814 D60 0.92162 0.00001 0.00000 0.00732 0.00731 0.92893 D61 -1.11502 0.00011 0.00000 0.00619 0.00619 -1.10883 D62 -2.36562 0.00019 0.00000 -0.00818 -0.00818 -2.37380 D63 1.79315 0.00034 0.00000 -0.00678 -0.00678 1.78637 D64 -0.28659 -0.00023 0.00000 -0.01234 -0.01234 -0.29893 D65 2.36388 -0.00002 0.00000 0.00506 0.00506 2.36894 D66 -1.79424 -0.00017 0.00000 0.00376 0.00376 -1.79048 D67 0.28637 0.00028 0.00000 0.00849 0.00848 0.29485 D68 0.00455 0.00001 0.00000 -0.00798 -0.00798 -0.00343 D69 1.77283 0.00003 0.00000 0.00244 0.00242 1.77525 D70 -1.91956 0.00024 0.00000 -0.00505 -0.00506 -1.92463 D71 -1.77095 -0.00002 0.00000 0.00260 0.00262 -1.76833 D72 -0.00267 -0.00001 0.00000 0.01302 0.01302 0.01035 D73 2.58812 0.00020 0.00000 0.00552 0.00554 2.59366 D74 1.92355 -0.00013 0.00000 -0.00919 -0.00918 1.91437 D75 -2.59135 -0.00012 0.00000 0.00123 0.00122 -2.59014 D76 -0.00056 0.00009 0.00000 -0.00626 -0.00626 -0.00683 D77 2.15312 0.00011 0.00000 0.00760 0.00758 2.16070 D78 0.17828 0.00011 0.00000 0.01146 0.01146 0.18974 D79 -2.47755 0.00001 0.00000 0.00071 0.00071 -2.47684 D80 -2.15237 -0.00016 0.00000 -0.00392 -0.00391 -2.15628 D81 -0.17758 -0.00022 0.00000 -0.00142 -0.00142 -0.17901 D82 2.48088 -0.00003 0.00000 -0.00930 -0.00931 2.47156 Item Value Threshold Converged? Maximum Force 0.001010 0.000450 NO RMS Force 0.000137 0.000300 YES Maximum Displacement 0.045773 0.001800 NO RMS Displacement 0.009037 0.001200 NO Predicted change in Energy=-1.141828D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.783965 -0.705951 1.528665 2 6 0 -0.786798 0.705476 1.530226 3 6 0 -1.111455 1.367538 0.360869 4 6 0 -2.114717 0.779546 -0.609184 5 6 0 -2.116319 -0.778107 -0.606383 6 6 0 -1.103913 -1.365189 0.355604 7 1 0 -0.316934 -1.245767 2.348542 8 1 0 -0.321489 1.245005 2.351321 9 1 0 -0.973907 2.446480 0.308976 10 1 0 -1.937796 1.170783 -1.620172 11 1 0 -3.112117 -1.137720 -0.312863 12 1 0 -0.966259 -2.444070 0.302156 13 1 0 -1.951119 -1.172860 -1.617858 14 1 0 -3.113446 1.141836 -0.328839 15 6 0 2.579070 -0.003866 0.173232 16 6 0 0.718960 0.692855 -0.870894 17 6 0 0.714454 -0.690486 -0.872557 18 1 0 2.874209 -0.007194 1.226223 19 1 0 0.388613 1.351357 -1.662304 20 1 0 0.386785 -1.340964 -1.672070 21 1 0 3.470218 -0.001583 -0.479336 22 8 0 1.781907 1.141652 -0.092639 23 8 0 1.781513 -1.146807 -0.101374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411430 0.000000 3 C 2.402156 1.382435 0.000000 4 C 2.923696 2.519113 1.514356 0.000000 5 C 2.517698 2.921257 2.559126 1.557656 0.000000 6 C 1.383124 2.401656 2.732743 2.559771 1.514943 7 H 1.087069 2.167432 3.378087 4.010245 3.491142 8 H 2.167228 1.087107 2.144985 3.492408 4.007794 9 H 3.385490 2.134844 1.088912 2.218814 3.541321 10 H 3.842997 3.386195 2.155475 1.098391 2.204045 11 H 2.999657 3.493058 3.276108 2.181404 1.098676 12 H 2.135091 3.385262 3.814825 3.541355 2.218900 13 H 3.388341 3.846325 3.327765 2.203650 1.098273 14 H 3.505869 3.009954 2.129462 1.098776 2.181164 15 C 3.693254 3.697792 3.941565 4.822608 4.822233 16 C 3.158057 2.834227 2.307131 2.847057 3.205075 17 C 2.830435 3.158454 3.015087 3.199151 2.844610 18 H 3.736572 3.742097 4.303980 5.373739 5.371976 19 H 3.973630 3.462802 2.518669 2.775372 3.453154 20 H 3.466785 3.977426 3.703181 3.447289 2.778134 21 H 4.756708 4.760300 4.855117 5.640791 5.641678 22 O 3.553303 3.069558 2.937386 3.947356 4.375566 23 O 3.071328 3.562203 3.860682 4.375993 3.947667 6 7 8 9 10 6 C 0.000000 7 H 2.146019 0.000000 8 H 3.377601 2.490778 0.000000 9 H 3.814171 4.268974 2.457716 0.000000 10 H 3.321176 4.921138 4.288439 2.505613 0.000000 11 H 2.128726 3.861062 4.534629 4.219612 2.901254 12 H 1.088940 2.458709 4.268967 4.890562 4.207897 13 H 2.156224 4.290479 4.925053 4.215122 2.343682 14 H 3.285097 4.548571 3.871553 2.585833 1.746577 15 C 3.930754 3.828986 3.836274 4.318133 4.999818 16 C 3.010434 3.898218 3.430754 2.707968 2.801461 17 C 2.295662 3.427475 3.900346 3.753284 3.325309 18 H 4.292737 3.602369 3.611971 4.655089 5.713579 19 H 3.698542 4.830087 4.077345 2.634710 2.333787 20 H 2.516790 4.082843 4.834932 4.485617 3.422754 21 H 4.845536 4.887475 4.893224 5.134656 5.650005 22 O 3.848783 4.008026 3.226127 3.075448 4.021243 23 O 2.929540 3.227285 4.019838 4.546696 4.638020 11 12 13 14 15 11 H 0.000000 12 H 2.586408 0.000000 13 H 1.747044 2.504472 0.000000 14 H 2.279613 4.226972 2.893163 0.000000 15 C 5.823361 4.305877 5.009707 5.828332 0.000000 16 C 4.282471 3.749175 3.341880 3.896504 2.244022 17 C 3.893061 2.698111 2.809525 4.278534 2.245422 18 H 6.283549 4.641278 5.721133 6.292099 1.093576 19 H 4.502400 4.483308 3.442091 3.753192 3.162898 20 H 3.759132 2.635364 2.344567 4.496687 3.162133 21 H 6.681740 5.124334 5.662067 6.683913 1.104534 22 O 5.403287 4.534940 4.649595 4.901048 1.420694 23 O 4.898206 3.065286 4.029012 5.408350 1.420500 16 17 18 19 20 16 C 0.000000 17 C 1.383350 0.000000 18 H 3.087567 3.088092 0.000000 19 H 1.081241 2.213367 4.045669 0.000000 20 H 2.211028 1.081531 4.045532 2.692339 0.000000 21 H 2.864434 2.867655 1.806707 3.567372 3.567087 22 O 1.391746 2.259305 2.062128 2.109287 3.256432 23 O 2.259544 1.393402 2.062818 3.258450 2.109514 21 22 23 21 H 0.000000 22 O 2.075311 0.000000 23 O 2.075119 2.288476 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 -0.812391 -0.700319 1.469469 2 6 0 -0.817785 0.711091 1.464432 3 6 0 -1.109444 1.367189 0.283078 4 6 0 -2.082992 0.772855 -0.713037 5 6 0 -2.081898 -0.784769 -0.703093 6 6 0 -1.096880 -1.365515 0.290650 7 1 0 -0.368464 -1.235493 2.305074 8 1 0 -0.377539 1.255252 2.296221 9 1 0 -0.972368 2.446145 0.230230 10 1 0 -1.877414 1.159814 -1.720242 11 1 0 -3.085176 -1.144947 -0.437020 12 1 0 -0.955804 -2.444363 0.246211 13 1 0 -1.886619 -1.183815 -1.707499 14 1 0 -3.090104 1.134506 -0.463550 15 6 0 2.587419 0.002019 0.209255 16 6 0 0.757252 0.690403 -0.891767 17 6 0 0.755263 -0.692938 -0.887175 18 1 0 2.851785 0.004061 1.270394 19 1 0 0.448910 1.344653 -1.695486 20 1 0 0.452168 -1.347683 -1.692874 21 1 0 3.497179 0.003033 -0.417106 22 8 0 1.796291 1.144782 -0.084987 23 8 0 1.800233 -1.143690 -0.083166 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9530203 0.9986305 0.9271229 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 649.0877411874 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= 1.09D-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= 0.999997 0.002372 -0.000164 -0.001072 Ang= 0.30 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490583091 A.U. after 11 cycles NFock= 11 Conv=0.37D-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 0.000062706 -0.000053945 -0.000105523 2 6 -0.000065671 -0.000018589 0.000111316 3 6 0.000159585 0.000085715 -0.000110693 4 6 -0.000109814 -0.000029460 -0.000010823 5 6 0.000138148 -0.000037169 -0.000005189 6 6 -0.000151843 0.000061226 0.000131823 7 1 0.000045808 0.000009056 -0.000022601 8 1 -0.000012103 0.000004111 0.000001541 9 1 -0.000068058 0.000012787 0.000045740 10 1 -0.000001859 -0.000010390 0.000014634 11 1 -0.000008863 -0.000000429 -0.000009737 12 1 0.000046032 0.000008802 -0.000024099 13 1 0.000008836 -0.000000941 -0.000009754 14 1 0.000020860 0.000010964 0.000006969 15 6 0.000058733 -0.000053661 0.000105528 16 6 -0.000450339 -0.000042067 0.000084913 17 6 0.000257234 -0.000046268 -0.000352301 18 1 0.000020452 -0.000028212 0.000026229 19 1 0.000043026 -0.000038461 -0.000072864 20 1 -0.000061261 -0.000017954 0.000048063 21 1 -0.000053451 0.000008601 -0.000030658 22 8 0.000310387 0.000068874 0.000061668 23 8 -0.000188544 0.000107411 0.000115817 ------------------------------------------------------------------- Cartesian Forces: Max 0.000450339 RMS 0.000106286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000312493 RMS 0.000040348 Search for a saddle point. Step number 8 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 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03893 0.00029 0.00237 0.00357 0.00463 Eigenvalues --- 0.01344 0.01443 0.01500 0.01601 0.02302 Eigenvalues --- 0.02379 0.02529 0.02834 0.03217 0.03516 Eigenvalues --- 0.03610 0.04080 0.04362 0.04648 0.05187 Eigenvalues --- 0.05191 0.05474 0.07201 0.07204 0.07503 Eigenvalues --- 0.07548 0.07942 0.08524 0.09193 0.09448 Eigenvalues --- 0.09541 0.10103 0.10657 0.10964 0.11803 Eigenvalues --- 0.11868 0.12637 0.14565 0.18600 0.18982 Eigenvalues --- 0.23131 0.25512 0.25777 0.25892 0.28657 Eigenvalues --- 0.29186 0.29885 0.30411 0.31511 0.31911 Eigenvalues --- 0.31968 0.32741 0.33962 0.35264 0.35276 Eigenvalues --- 0.35973 0.36065 0.37272 0.38793 0.39086 Eigenvalues --- 0.41531 0.41594 0.43841 Eigenvectors required to have negative eigenvalues: R8 R16 D73 D75 D79 1 -0.56476 -0.55883 -0.17534 0.17387 0.15669 D82 R21 D11 D5 D71 1 -0.15549 0.12385 0.11858 -0.11666 -0.11274 RFO step: Lambda0=6.126657862D-11 Lambda=-7.58135999D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00237918 RMS(Int)= 0.00000954 Iteration 2 RMS(Cart)= 0.00000652 RMS(Int)= 0.00000659 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000659 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66722 0.00001 0.00000 0.00007 0.00006 2.66728 R2 2.61373 -0.00007 0.00000 -0.00108 -0.00108 2.61265 R3 2.05426 0.00000 0.00000 0.00008 0.00008 2.05434 R4 2.61242 0.00007 0.00000 0.00107 0.00107 2.61349 R5 2.05433 0.00000 0.00000 -0.00009 -0.00009 2.05425 R6 2.86172 0.00005 0.00000 0.00067 0.00067 2.86239 R7 2.05774 0.00000 0.00000 0.00009 0.00009 2.05783 R8 4.35985 0.00000 0.00000 -0.01526 -0.01526 4.34458 R9 2.94354 0.00002 0.00000 -0.00003 -0.00002 2.94352 R10 2.07566 -0.00002 0.00000 -0.00001 -0.00001 2.07565 R11 2.07639 -0.00001 0.00000 -0.00020 -0.00020 2.07619 R12 2.86283 -0.00006 0.00000 -0.00075 -0.00074 2.86208 R13 2.07620 0.00001 0.00000 0.00019 0.00019 2.07638 R14 2.07543 0.00001 0.00000 -0.00004 -0.00004 2.07539 R15 2.05780 0.00000 0.00000 -0.00010 -0.00010 2.05770 R16 4.33817 -0.00005 0.00000 0.01514 0.01514 4.35331 R17 2.06656 0.00003 0.00000 0.00011 0.00011 2.06666 R18 2.08727 -0.00002 0.00000 -0.00016 -0.00016 2.08711 R19 2.68472 0.00003 0.00000 -0.00053 -0.00054 2.68418 R20 2.68436 -0.00001 0.00000 0.00052 0.00052 2.68487 R21 2.61415 -0.00003 0.00000 0.00005 0.00005 2.61420 R22 2.04325 0.00002 0.00000 0.00038 0.00038 2.04363 R23 2.63002 0.00031 0.00000 0.00274 0.00274 2.63276 R24 2.04380 -0.00001 0.00000 -0.00038 -0.00038 2.04341 R25 2.63315 -0.00006 0.00000 -0.00158 -0.00158 2.63157 A1 2.06815 0.00003 0.00000 0.00087 0.00087 2.06902 A2 2.09048 -0.00002 0.00000 -0.00028 -0.00028 2.09020 A3 2.09712 -0.00001 0.00000 -0.00019 -0.00019 2.09693 A4 2.06968 -0.00002 0.00000 -0.00084 -0.00084 2.06884 A5 2.09010 0.00002 0.00000 0.00020 0.00020 2.09030 A6 2.09639 0.00000 0.00000 0.00003 0.00003 2.09642 A7 2.10769 -0.00002 0.00000 -0.00071 -0.00072 2.10698 A8 2.07736 0.00000 0.00000 -0.00075 -0.00075 2.07660 A9 1.69636 -0.00002 0.00000 0.00284 0.00284 1.69920 A10 2.02404 0.00002 0.00000 -0.00098 -0.00098 2.02306 A11 1.64092 -0.00001 0.00000 0.00161 0.00161 1.64253 A12 1.73564 0.00005 0.00000 0.00149 0.00149 1.73713 A13 1.96905 -0.00002 0.00000 -0.00012 -0.00012 1.96893 A14 1.92259 0.00000 0.00000 -0.00048 -0.00048 1.92211 A15 1.88674 0.00000 0.00000 0.00010 0.00010 1.88684 A16 1.93693 0.00000 0.00000 -0.00020 -0.00020 1.93673 A17 1.90533 0.00002 0.00000 0.00049 0.00049 1.90582 A18 1.83776 0.00000 0.00000 0.00026 0.00026 1.83802 A19 1.96924 0.00002 0.00000 0.00018 0.00018 1.96942 A20 1.90575 -0.00001 0.00000 -0.00041 -0.00041 1.90534 A21 1.93651 0.00000 0.00000 0.00013 0.00013 1.93664 A22 1.88516 -0.00001 0.00000 -0.00014 -0.00014 1.88503 A23 1.92304 0.00000 0.00000 0.00044 0.00044 1.92348 A24 1.83872 0.00000 0.00000 -0.00025 -0.00025 1.83847 A25 2.10417 0.00003 0.00000 0.00086 0.00085 2.10501 A26 2.07672 -0.00001 0.00000 0.00074 0.00073 2.07745 A27 1.70160 0.00000 0.00000 -0.00322 -0.00321 1.69838 A28 2.02334 0.00000 0.00000 0.00097 0.00097 2.02431 A29 1.64659 -0.00001 0.00000 -0.00165 -0.00165 1.64494 A30 1.73635 -0.00003 0.00000 -0.00120 -0.00120 1.73516 A31 1.92959 0.00002 0.00000 0.00038 0.00038 1.92997 A32 1.91143 0.00003 0.00000 0.00121 0.00121 1.91264 A33 1.91264 0.00002 0.00000 -0.00062 -0.00062 1.91202 A34 1.91822 -0.00001 0.00000 -0.00049 -0.00049 1.91773 A35 1.91818 -0.00003 0.00000 -0.00053 -0.00053 1.91766 A36 1.87291 -0.00003 0.00000 0.00004 0.00004 1.87295 A37 1.86553 0.00002 0.00000 0.00401 0.00401 1.86954 A38 1.54108 0.00004 0.00000 0.00518 0.00519 1.54627 A39 1.78553 0.00002 0.00000 0.00206 0.00206 1.78759 A40 2.22326 -0.00004 0.00000 -0.00313 -0.00317 2.22009 A41 1.90247 -0.00004 0.00000 -0.00145 -0.00146 1.90102 A42 2.03337 0.00004 0.00000 -0.00148 -0.00151 2.03186 A43 1.87113 0.00000 0.00000 -0.00398 -0.00398 1.86715 A44 1.54954 -0.00001 0.00000 -0.00442 -0.00440 1.54514 A45 1.78670 -0.00009 0.00000 -0.00291 -0.00291 1.78379 A46 2.21845 0.00003 0.00000 0.00339 0.00336 2.22181 A47 1.90109 0.00001 0.00000 0.00133 0.00132 1.90241 A48 2.03106 0.00001 0.00000 0.00150 0.00147 2.03253 A49 1.84750 -0.00003 0.00000 0.00072 0.00072 1.84822 A50 1.84778 0.00010 0.00000 -0.00009 -0.00008 1.84770 D1 0.00212 -0.00004 0.00000 -0.00619 -0.00619 -0.00407 D2 -2.89219 -0.00002 0.00000 -0.00347 -0.00347 -2.89566 D3 2.89471 -0.00003 0.00000 -0.00447 -0.00447 2.89024 D4 0.00040 -0.00001 0.00000 -0.00174 -0.00174 -0.00135 D5 -0.58545 0.00004 0.00000 0.00460 0.00460 -0.58085 D6 2.98932 0.00000 0.00000 -0.00231 -0.00231 2.98701 D7 1.15249 0.00003 0.00000 0.00085 0.00085 1.15334 D8 2.80612 0.00003 0.00000 0.00288 0.00288 2.80900 D9 0.09771 -0.00001 0.00000 -0.00403 -0.00403 0.09367 D10 -1.73912 0.00003 0.00000 -0.00087 -0.00087 -1.74000 D11 0.57709 0.00001 0.00000 0.00417 0.00417 0.58125 D12 -2.98467 -0.00001 0.00000 -0.00262 -0.00262 -2.98729 D13 -1.15169 0.00004 0.00000 0.00065 0.00065 -1.15104 D14 -2.81270 -0.00001 0.00000 0.00146 0.00146 -2.81124 D15 -0.09127 -0.00003 0.00000 -0.00533 -0.00533 -0.09660 D16 1.74171 0.00002 0.00000 -0.00206 -0.00206 1.73965 D17 -0.54198 0.00000 0.00000 -0.00076 -0.00076 -0.54274 D18 -2.71707 0.00001 0.00000 -0.00004 -0.00004 -2.71711 D19 1.56667 0.00001 0.00000 -0.00015 -0.00015 1.56652 D20 3.00758 0.00002 0.00000 0.00578 0.00578 3.01336 D21 0.83248 0.00003 0.00000 0.00650 0.00650 0.83898 D22 -1.16696 0.00003 0.00000 0.00639 0.00639 -1.16057 D23 1.21785 -0.00003 0.00000 0.00345 0.00345 1.22130 D24 -0.95725 -0.00002 0.00000 0.00417 0.00417 -0.95307 D25 -2.95669 -0.00002 0.00000 0.00406 0.00406 -2.95263 D26 0.99928 0.00000 0.00000 0.00109 0.00109 1.00037 D27 -3.03700 -0.00002 0.00000 0.00047 0.00047 -3.03652 D28 -0.99892 0.00003 0.00000 0.00029 0.00029 -0.99863 D29 -1.12501 0.00003 0.00000 0.00105 0.00105 -1.12396 D30 1.12189 0.00000 0.00000 0.00042 0.00043 1.12232 D31 -3.12322 0.00006 0.00000 0.00025 0.00025 -3.12297 D32 3.11312 0.00001 0.00000 0.00145 0.00145 3.11457 D33 -0.92316 -0.00002 0.00000 0.00083 0.00083 -0.92233 D34 1.11492 0.00004 0.00000 0.00065 0.00065 1.11557 D35 -0.01040 0.00002 0.00000 -0.00051 -0.00051 -0.01090 D36 2.08603 0.00001 0.00000 -0.00085 -0.00085 2.08518 D37 -2.17804 0.00001 0.00000 -0.00132 -0.00132 -2.17936 D38 2.15684 0.00001 0.00000 -0.00139 -0.00139 2.15546 D39 -2.02991 0.00000 0.00000 -0.00173 -0.00173 -2.03164 D40 -0.01080 0.00000 0.00000 -0.00220 -0.00220 -0.01300 D41 -2.10841 0.00002 0.00000 -0.00089 -0.00089 -2.10930 D42 -0.01198 0.00001 0.00000 -0.00124 -0.00124 -0.01321 D43 2.00714 0.00001 0.00000 -0.00171 -0.00171 2.00543 D44 0.55956 -0.00003 0.00000 -0.00115 -0.00115 0.55840 D45 -3.00260 0.00001 0.00000 0.00550 0.00550 -2.99709 D46 -1.20927 -0.00002 0.00000 0.00348 0.00348 -1.20579 D47 -1.54866 -0.00002 0.00000 -0.00066 -0.00066 -1.54931 D48 1.17237 0.00002 0.00000 0.00600 0.00600 1.17838 D49 2.96570 -0.00001 0.00000 0.00398 0.00398 2.96968 D50 2.73458 -0.00001 0.00000 -0.00052 -0.00052 2.73407 D51 -0.82757 0.00002 0.00000 0.00614 0.00614 -0.82143 D52 0.96575 -0.00001 0.00000 0.00412 0.00412 0.96987 D53 -0.99336 0.00000 0.00000 0.00095 0.00095 -0.99241 D54 3.04371 -0.00002 0.00000 -0.00012 -0.00013 3.04358 D55 1.00595 -0.00003 0.00000 -0.00037 -0.00037 1.00558 D56 1.12931 0.00003 0.00000 0.00095 0.00095 1.13026 D57 -1.11680 0.00000 0.00000 -0.00013 -0.00013 -1.11693 D58 3.12862 0.00000 0.00000 -0.00038 -0.00037 3.12824 D59 -3.10814 0.00002 0.00000 0.00137 0.00136 -3.10678 D60 0.92893 0.00000 0.00000 0.00029 0.00029 0.92922 D61 -1.10883 -0.00001 0.00000 0.00004 0.00004 -1.10879 D62 -2.37380 0.00003 0.00000 0.00353 0.00353 -2.37027 D63 1.78637 -0.00001 0.00000 0.00260 0.00260 1.78897 D64 -0.29893 0.00006 0.00000 0.00348 0.00349 -0.29544 D65 2.36894 0.00006 0.00000 0.00178 0.00178 2.37072 D66 -1.79048 0.00008 0.00000 0.00151 0.00151 -1.78896 D67 0.29485 0.00003 0.00000 0.00065 0.00065 0.29550 D68 -0.00343 -0.00002 0.00000 -0.00122 -0.00122 -0.00465 D69 1.77525 -0.00002 0.00000 -0.00886 -0.00888 1.76637 D70 -1.92463 0.00008 0.00000 0.00343 0.00344 -1.92119 D71 -1.76833 -0.00007 0.00000 -0.01007 -0.01006 -1.77839 D72 0.01035 -0.00007 0.00000 -0.01771 -0.01771 -0.00736 D73 2.59366 0.00003 0.00000 -0.00542 -0.00540 2.58826 D74 1.91437 -0.00001 0.00000 0.00240 0.00240 1.91677 D75 -2.59014 -0.00001 0.00000 -0.00524 -0.00526 -2.59540 D76 -0.00683 0.00009 0.00000 0.00705 0.00705 0.00022 D77 2.16070 -0.00007 0.00000 -0.00148 -0.00148 2.15922 D78 0.18974 -0.00009 0.00000 -0.00639 -0.00639 0.18336 D79 -2.47684 0.00000 0.00000 0.00514 0.00514 -2.47170 D80 -2.15628 -0.00003 0.00000 0.00070 0.00070 -2.15558 D81 -0.17901 -0.00007 0.00000 -0.00463 -0.00463 -0.18364 D82 2.47156 0.00002 0.00000 0.00688 0.00687 2.47843 Item Value Threshold Converged? Maximum Force 0.000312 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.008041 0.001800 NO RMS Displacement 0.002379 0.001200 NO Predicted change in Energy=-3.797871D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.783210 -0.707114 1.528234 2 6 0 -0.786122 0.704346 1.530005 3 6 0 -1.108056 1.365819 0.358896 4 6 0 -2.113014 0.778517 -0.610374 5 6 0 -2.118263 -0.779108 -0.604861 6 6 0 -1.107050 -1.366987 0.357274 7 1 0 -0.314520 -1.246775 2.347321 8 1 0 -0.320810 1.243947 2.350991 9 1 0 -0.972720 2.445148 0.308250 10 1 0 -1.934318 1.167368 -1.621966 11 1 0 -3.114871 -1.135479 -0.309768 12 1 0 -0.967497 -2.445511 0.302594 13 1 0 -1.955374 -1.176127 -1.615800 14 1 0 -3.110724 1.144106 -0.331087 15 6 0 2.578402 -0.002307 0.174372 16 6 0 0.716368 0.695396 -0.868973 17 6 0 0.716511 -0.687965 -0.875793 18 1 0 2.872371 -0.008178 1.227737 19 1 0 0.390240 1.353152 -1.663025 20 1 0 0.385125 -1.339354 -1.672754 21 1 0 3.469969 0.000696 -0.477481 22 8 0 1.781994 1.143421 -0.091343 23 8 0 1.781064 -1.145047 -0.103108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411464 0.000000 3 C 2.402068 1.382999 0.000000 4 C 2.923889 2.519398 1.514711 0.000000 5 C 2.517468 2.921110 2.559308 1.557644 0.000000 6 C 1.382553 2.401814 2.732807 2.559589 1.514548 7 H 1.087109 2.167322 3.377748 4.010530 3.491071 8 H 2.167344 1.087061 2.145472 3.492607 4.007573 9 H 3.385414 2.134922 1.088958 2.218513 3.541449 10 H 3.842200 3.386394 2.155437 1.098388 2.203885 11 H 2.999732 3.491818 3.275807 2.181161 1.098775 12 H 2.134990 3.385415 3.814337 3.541198 2.219152 13 H 3.388052 3.847001 3.328493 2.203717 1.098251 14 H 3.507337 3.010121 2.129768 1.098672 2.181440 15 C 3.691900 3.695554 3.936469 4.820259 4.823824 16 C 3.156322 2.830662 2.299055 2.842392 3.206096 17 C 2.833527 3.159794 3.011898 3.198004 2.849150 18 H 3.733910 3.739468 4.299599 5.371369 5.372074 19 H 3.975653 3.464133 2.516588 2.775709 3.458154 20 H 3.465697 3.975700 3.697993 3.443070 2.778709 21 H 4.755356 4.758091 4.849886 5.638472 5.643815 22 O 3.553559 3.068676 2.933354 3.946345 4.378564 23 O 3.070596 3.560583 3.855504 4.372787 3.948470 6 7 8 9 10 6 C 0.000000 7 H 2.145423 0.000000 8 H 3.377877 2.490732 0.000000 9 H 3.814816 4.268645 2.457775 0.000000 10 H 3.320350 4.920069 4.288783 2.506617 0.000000 11 H 2.128353 3.861926 4.532999 4.218014 2.901495 12 H 1.088889 2.458507 4.269219 4.890665 4.206135 13 H 2.156178 4.289956 4.925849 4.216777 2.343598 14 H 3.285443 4.550707 3.871322 2.583123 1.746665 15 C 3.934255 3.826148 3.833569 4.314907 4.995960 16 C 3.013629 3.896063 3.427071 2.701945 2.795693 17 C 2.303671 3.429834 3.901340 3.751247 3.320532 18 H 4.294166 3.597759 3.609144 4.652847 5.710252 19 H 3.704409 4.831064 4.077970 2.633637 2.332332 20 H 2.519596 4.081553 4.833457 4.482251 3.415560 21 H 4.849379 4.884469 4.890391 5.131296 5.645998 22 O 3.853568 4.006930 3.224420 3.072884 4.019249 23 O 2.932987 3.225899 4.018428 4.543351 4.632306 11 12 13 14 15 11 H 0.000000 12 H 2.588897 0.000000 13 H 1.746942 2.503492 0.000000 14 H 2.279688 4.228513 2.892888 0.000000 15 C 5.825103 4.308026 5.013750 5.825453 0.000000 16 C 4.282897 3.751436 3.346424 3.890668 2.245557 17 C 3.898736 2.704339 2.815117 4.277957 2.244908 18 H 6.283454 4.641236 5.723367 6.289286 1.093632 19 H 4.506705 4.487421 3.449838 3.751601 3.162490 20 H 3.761551 2.637265 2.346875 4.493173 3.163864 21 H 6.684245 5.126748 5.667012 6.680893 1.104451 22 O 5.405588 4.538207 4.655341 4.898589 1.420409 23 O 4.900304 3.067635 4.031150 5.405717 1.420774 16 17 18 19 20 16 C 0.000000 17 C 1.383378 0.000000 18 H 3.088617 3.087828 0.000000 19 H 1.081444 2.211864 4.046071 0.000000 20 H 2.212690 1.081329 4.046143 2.692528 0.000000 21 H 2.866738 2.866083 1.806922 3.566424 3.569408 22 O 1.393196 2.259334 2.062782 2.109775 3.258263 23 O 2.259946 1.392565 2.062661 3.257104 2.109547 21 22 23 21 H 0.000000 22 O 2.074652 0.000000 23 O 2.074917 2.288499 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 -0.812546 -0.704196 1.467445 2 6 0 -0.815472 0.707265 1.466417 3 6 0 -1.103437 1.366477 0.285231 4 6 0 -2.080001 0.777283 -0.711525 5 6 0 -2.085447 -0.780329 -0.703171 6 6 0 -1.102455 -1.366328 0.288892 7 1 0 -0.367719 -1.242267 2.300760 8 1 0 -0.374049 1.248456 2.299459 9 1 0 -0.966667 2.445710 0.236441 10 1 0 -1.872158 1.164194 -1.718280 11 1 0 -3.090170 -1.136162 -0.436296 12 1 0 -0.961408 -2.444951 0.240337 13 1 0 -1.893443 -1.179285 -1.708221 14 1 0 -3.085350 1.143378 -0.461869 15 6 0 2.586777 -0.001891 0.209869 16 6 0 0.755667 0.693749 -0.888150 17 6 0 0.755971 -0.689622 -0.892305 18 1 0 2.850205 -0.005729 1.271293 19 1 0 0.452622 1.349968 -1.692552 20 1 0 0.447720 -1.342552 -1.697249 21 1 0 3.496796 -0.000115 -0.415970 22 8 0 1.798404 1.143300 -0.080935 23 8 0 1.797755 -1.145187 -0.088324 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9529159 0.9988315 0.9273050 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 649.0978863788 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= 1.09D-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= 0.999999 -0.001498 -0.000130 0.000764 Ang= -0.19 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490584283 A.U. after 9 cycles NFock= 9 Conv=0.43D-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 0.000031427 0.000026458 0.000091327 2 6 -0.000006651 0.000031844 -0.000120603 3 6 -0.000038056 -0.000017031 0.000113332 4 6 0.000051318 -0.000001799 -0.000008745 5 6 -0.000052628 -0.000010903 0.000009371 6 6 0.000032293 -0.000015951 -0.000082918 7 1 0.000000111 0.000006573 -0.000005871 8 1 -0.000003870 0.000005204 0.000007876 9 1 0.000036928 -0.000008692 -0.000014243 10 1 -0.000030358 0.000003624 -0.000001171 11 1 0.000002334 -0.000008632 -0.000038527 12 1 -0.000036714 -0.000010827 0.000025100 13 1 0.000034164 0.000002490 -0.000004247 14 1 -0.000003208 -0.000005195 0.000031301 15 6 -0.000013227 -0.000071470 -0.000102141 16 6 0.000345618 -0.000033117 -0.000047497 17 6 -0.000149067 0.000025231 0.000082112 18 1 -0.000002391 0.000026901 -0.000007518 19 1 -0.000046687 0.000007555 0.000031115 20 1 0.000045272 0.000020578 -0.000033443 21 1 0.000040181 -0.000023700 0.000015773 22 8 -0.000253056 0.000010463 0.000022213 23 8 0.000016267 0.000040397 0.000037402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000345618 RMS 0.000066895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000181011 RMS 0.000024052 Search for a saddle point. Step number 9 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 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03894 0.00040 0.00327 0.00381 0.00532 Eigenvalues --- 0.01347 0.01443 0.01497 0.01602 0.02303 Eigenvalues --- 0.02390 0.02530 0.02834 0.03216 0.03542 Eigenvalues --- 0.03626 0.04080 0.04362 0.04650 0.05187 Eigenvalues --- 0.05191 0.05475 0.07200 0.07202 0.07504 Eigenvalues --- 0.07546 0.07947 0.08524 0.09195 0.09471 Eigenvalues --- 0.09548 0.10133 0.10658 0.10971 0.11803 Eigenvalues --- 0.11867 0.12646 0.14570 0.18601 0.18984 Eigenvalues --- 0.23137 0.25513 0.25814 0.25893 0.28657 Eigenvalues --- 0.29237 0.29885 0.30411 0.31512 0.31912 Eigenvalues --- 0.31975 0.32748 0.33969 0.35264 0.35276 Eigenvalues --- 0.35975 0.36065 0.37324 0.38793 0.39096 Eigenvalues --- 0.41578 0.41597 0.43841 Eigenvectors required to have negative eigenvalues: R8 R16 D75 D73 D82 1 -0.56172 -0.56167 0.17539 -0.17379 -0.15691 D79 R21 D11 D5 D17 1 0.15584 0.12382 0.11782 -0.11746 -0.11306 RFO step: Lambda0=1.015924764D-08 Lambda=-4.02416479D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00533287 RMS(Int)= 0.00001729 Iteration 2 RMS(Cart)= 0.00002182 RMS(Int)= 0.00000464 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000464 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66728 0.00000 0.00000 -0.00001 -0.00001 2.66727 R2 2.61265 0.00007 0.00000 0.00039 0.00039 2.61304 R3 2.05434 -0.00001 0.00000 -0.00004 -0.00004 2.05430 R4 2.61349 -0.00009 0.00000 -0.00038 -0.00038 2.61311 R5 2.05425 0.00001 0.00000 0.00005 0.00005 2.05430 R6 2.86239 0.00000 0.00000 -0.00012 -0.00011 2.86227 R7 2.05783 0.00000 0.00000 -0.00007 -0.00007 2.05776 R8 4.34458 0.00001 0.00000 0.00411 0.00411 4.34869 R9 2.94352 0.00000 0.00000 -0.00001 -0.00001 2.94351 R10 2.07565 0.00000 0.00000 -0.00013 -0.00013 2.07552 R11 2.07619 0.00001 0.00000 0.00009 0.00009 2.07628 R12 2.86208 0.00000 0.00000 0.00014 0.00014 2.86222 R13 2.07638 -0.00001 0.00000 -0.00009 -0.00009 2.07629 R14 2.07539 0.00001 0.00000 0.00014 0.00014 2.07554 R15 2.05770 0.00000 0.00000 0.00007 0.00007 2.05777 R16 4.35331 -0.00001 0.00000 -0.00385 -0.00385 4.34946 R17 2.06666 -0.00001 0.00000 -0.00003 -0.00003 2.06663 R18 2.08711 0.00002 0.00000 0.00002 0.00002 2.08713 R19 2.68418 0.00004 0.00000 -0.00007 -0.00007 2.68411 R20 2.68487 -0.00005 0.00000 0.00006 0.00006 2.68494 R21 2.61420 -0.00004 0.00000 0.00000 0.00000 2.61420 R22 2.04363 0.00000 0.00000 -0.00013 -0.00013 2.04351 R23 2.63276 -0.00018 0.00000 -0.00055 -0.00055 2.63220 R24 2.04341 0.00000 0.00000 0.00012 0.00012 2.04354 R25 2.63157 -0.00001 0.00000 0.00015 0.00015 2.63172 A1 2.06902 -0.00003 0.00000 -0.00005 -0.00005 2.06897 A2 2.09020 0.00001 0.00000 0.00002 0.00002 2.09022 A3 2.09693 0.00002 0.00000 -0.00027 -0.00026 2.09667 A4 2.06884 0.00003 0.00000 0.00006 0.00006 2.06889 A5 2.09030 -0.00001 0.00000 0.00000 0.00001 2.09030 A6 2.09642 -0.00001 0.00000 0.00032 0.00033 2.09674 A7 2.10698 0.00001 0.00000 -0.00111 -0.00111 2.10586 A8 2.07660 -0.00001 0.00000 0.00052 0.00052 2.07712 A9 1.69920 0.00000 0.00000 -0.00012 -0.00012 1.69908 A10 2.02306 0.00000 0.00000 0.00069 0.00069 2.02375 A11 1.64253 0.00000 0.00000 0.00122 0.00121 1.64374 A12 1.73713 -0.00001 0.00000 -0.00137 -0.00137 1.73576 A13 1.96893 0.00002 0.00000 0.00028 0.00025 1.96918 A14 1.92211 0.00000 0.00000 0.00066 0.00067 1.92278 A15 1.88684 -0.00001 0.00000 -0.00091 -0.00090 1.88594 A16 1.93673 -0.00001 0.00000 -0.00007 -0.00006 1.93667 A17 1.90582 0.00000 0.00000 -0.00026 -0.00025 1.90557 A18 1.83802 0.00000 0.00000 0.00025 0.00025 1.83827 A19 1.96942 -0.00002 0.00000 -0.00020 -0.00023 1.96919 A20 1.90534 0.00001 0.00000 0.00019 0.00020 1.90554 A21 1.93664 0.00001 0.00000 0.00007 0.00008 1.93672 A22 1.88503 0.00001 0.00000 0.00088 0.00088 1.88591 A23 1.92348 0.00000 0.00000 -0.00066 -0.00066 1.92282 A24 1.83847 -0.00001 0.00000 -0.00024 -0.00024 1.83823 A25 2.10501 0.00000 0.00000 0.00107 0.00106 2.10608 A26 2.07745 0.00000 0.00000 -0.00047 -0.00047 2.07698 A27 1.69838 -0.00002 0.00000 0.00029 0.00029 1.69868 A28 2.02431 -0.00001 0.00000 -0.00071 -0.00070 2.02361 A29 1.64494 0.00001 0.00000 -0.00123 -0.00124 1.64370 A30 1.73516 0.00002 0.00000 0.00124 0.00124 1.73640 A31 1.92997 -0.00002 0.00000 -0.00010 -0.00010 1.92986 A32 1.91264 -0.00003 0.00000 -0.00013 -0.00013 1.91251 A33 1.91202 0.00000 0.00000 -0.00003 -0.00004 1.91199 A34 1.91773 0.00004 0.00000 0.00003 0.00003 1.91776 A35 1.91766 0.00001 0.00000 0.00019 0.00019 1.91784 A36 1.87295 0.00000 0.00000 0.00005 0.00005 1.87300 A37 1.86954 -0.00001 0.00000 -0.00101 -0.00102 1.86852 A38 1.54627 0.00000 0.00000 -0.00067 -0.00067 1.54560 A39 1.78759 -0.00006 0.00000 -0.00189 -0.00188 1.78571 A40 2.22009 0.00000 0.00000 0.00095 0.00094 2.22103 A41 1.90102 0.00004 0.00000 0.00063 0.00063 1.90164 A42 2.03186 -0.00001 0.00000 0.00028 0.00028 2.03214 A43 1.86715 0.00002 0.00000 0.00102 0.00101 1.86816 A44 1.54514 0.00001 0.00000 0.00034 0.00035 1.54549 A45 1.78379 -0.00001 0.00000 0.00233 0.00234 1.78613 A46 2.22181 -0.00001 0.00000 -0.00100 -0.00101 2.22080 A47 1.90241 -0.00001 0.00000 -0.00055 -0.00054 1.90187 A48 2.03253 0.00001 0.00000 -0.00032 -0.00032 2.03220 A49 1.84822 -0.00001 0.00000 -0.00022 -0.00022 1.84800 A50 1.84770 -0.00003 0.00000 0.00005 0.00005 1.84775 D1 -0.00407 0.00000 0.00000 0.00469 0.00469 0.00062 D2 -2.89566 0.00000 0.00000 0.00291 0.00291 -2.89275 D3 2.89024 0.00000 0.00000 0.00333 0.00332 2.89357 D4 -0.00135 0.00000 0.00000 0.00155 0.00155 0.00020 D5 -0.58085 0.00000 0.00000 -0.00040 -0.00040 -0.58125 D6 2.98701 0.00001 0.00000 0.00007 0.00007 2.98708 D7 1.15334 0.00000 0.00000 -0.00143 -0.00144 1.15190 D8 2.80900 0.00000 0.00000 0.00093 0.00093 2.80993 D9 0.09367 0.00001 0.00000 0.00140 0.00140 0.09508 D10 -1.74000 0.00000 0.00000 -0.00010 -0.00011 -1.74010 D11 0.58125 -0.00001 0.00000 -0.00024 -0.00024 0.58101 D12 -2.98729 0.00001 0.00000 0.00019 0.00019 -2.98710 D13 -1.15104 -0.00001 0.00000 -0.00136 -0.00135 -1.15239 D14 -2.81124 0.00000 0.00000 0.00150 0.00149 -2.80975 D15 -0.09660 0.00001 0.00000 0.00192 0.00192 -0.09468 D16 1.73965 0.00000 0.00000 0.00038 0.00038 1.74004 D17 -0.54274 0.00000 0.00000 -0.00882 -0.00882 -0.55156 D18 -2.71711 0.00000 0.00000 -0.00944 -0.00944 -2.72655 D19 1.56652 0.00000 0.00000 -0.00959 -0.00959 1.55693 D20 3.01336 -0.00001 0.00000 -0.00921 -0.00922 3.00415 D21 0.83898 -0.00002 0.00000 -0.00983 -0.00983 0.82915 D22 -1.16057 -0.00001 0.00000 -0.00998 -0.00998 -1.17055 D23 1.22130 0.00000 0.00000 -0.00842 -0.00843 1.21288 D24 -0.95307 -0.00001 0.00000 -0.00904 -0.00904 -0.96212 D25 -2.95263 0.00000 0.00000 -0.00919 -0.00919 -2.96182 D26 1.00037 0.00001 0.00000 -0.00534 -0.00533 0.99504 D27 -3.03652 0.00001 0.00000 -0.00479 -0.00479 -3.04132 D28 -0.99863 -0.00001 0.00000 -0.00482 -0.00482 -1.00345 D29 -1.12396 0.00001 0.00000 -0.00442 -0.00441 -1.12838 D30 1.12232 0.00000 0.00000 -0.00388 -0.00387 1.11845 D31 -3.12297 -0.00001 0.00000 -0.00391 -0.00390 -3.12686 D32 3.11457 0.00000 0.00000 -0.00518 -0.00517 3.10940 D33 -0.92233 0.00000 0.00000 -0.00463 -0.00463 -0.92696 D34 1.11557 -0.00002 0.00000 -0.00466 -0.00466 1.11091 D35 -0.01090 0.00000 0.00000 0.01223 0.01223 0.00132 D36 2.08518 0.00001 0.00000 0.01334 0.01334 2.09852 D37 -2.17936 0.00001 0.00000 0.01320 0.01320 -2.16615 D38 2.15546 0.00001 0.00000 0.01326 0.01325 2.16871 D39 -2.03164 0.00002 0.00000 0.01436 0.01436 -2.01728 D40 -0.01300 0.00002 0.00000 0.01423 0.01423 0.00123 D41 -2.10930 0.00001 0.00000 0.01337 0.01337 -2.09593 D42 -0.01321 0.00001 0.00000 0.01448 0.01448 0.00127 D43 2.00543 0.00002 0.00000 0.01434 0.01435 2.01978 D44 0.55840 -0.00001 0.00000 -0.00869 -0.00869 0.54972 D45 -2.99709 -0.00002 0.00000 -0.00911 -0.00910 -3.00620 D46 -1.20579 0.00001 0.00000 -0.00847 -0.00847 -1.21426 D47 -1.54931 -0.00001 0.00000 -0.00940 -0.00940 -1.55871 D48 1.17838 -0.00002 0.00000 -0.00982 -0.00982 1.16856 D49 2.96968 0.00000 0.00000 -0.00919 -0.00918 2.96050 D50 2.73407 -0.00001 0.00000 -0.00925 -0.00925 2.72481 D51 -0.82143 -0.00002 0.00000 -0.00967 -0.00967 -0.83110 D52 0.96987 0.00000 0.00000 -0.00904 -0.00904 0.96084 D53 -0.99241 0.00000 0.00000 -0.00525 -0.00526 -0.99767 D54 3.04358 0.00001 0.00000 -0.00452 -0.00452 3.03906 D55 1.00558 0.00000 0.00000 -0.00446 -0.00446 1.00112 D56 1.13026 0.00001 0.00000 -0.00435 -0.00436 1.12589 D57 -1.11693 0.00001 0.00000 -0.00362 -0.00363 -1.12056 D58 3.12824 0.00000 0.00000 -0.00356 -0.00357 3.12468 D59 -3.10678 0.00000 0.00000 -0.00515 -0.00515 -3.11193 D60 0.92922 0.00001 0.00000 -0.00442 -0.00442 0.92480 D61 -1.10879 -0.00001 0.00000 -0.00436 -0.00436 -1.11315 D62 -2.37027 -0.00002 0.00000 0.00026 0.00026 -2.37001 D63 1.78897 -0.00001 0.00000 0.00045 0.00045 1.78942 D64 -0.29544 -0.00005 0.00000 0.00017 0.00017 -0.29527 D65 2.37072 -0.00002 0.00000 0.00025 0.00025 2.37097 D66 -1.78896 -0.00004 0.00000 0.00021 0.00021 -1.78875 D67 0.29550 0.00002 0.00000 0.00039 0.00039 0.29589 D68 -0.00465 0.00000 0.00000 0.00613 0.00613 0.00148 D69 1.76637 0.00004 0.00000 0.00698 0.00697 1.77335 D70 -1.92119 0.00002 0.00000 0.00321 0.00321 -1.91798 D71 -1.77839 0.00002 0.00000 0.00743 0.00744 -1.77095 D72 -0.00736 0.00005 0.00000 0.00828 0.00828 0.00092 D73 2.58826 0.00003 0.00000 0.00451 0.00451 2.59277 D74 1.91677 -0.00005 0.00000 0.00376 0.00376 1.92053 D75 -2.59540 -0.00001 0.00000 0.00461 0.00461 -2.59079 D76 0.00022 -0.00003 0.00000 0.00084 0.00084 0.00106 D77 2.15922 0.00002 0.00000 -0.00238 -0.00239 2.15683 D78 0.18336 0.00005 0.00000 -0.00060 -0.00060 0.18275 D79 -2.47170 -0.00001 0.00000 -0.00405 -0.00405 -2.47575 D80 -2.15558 -0.00001 0.00000 -0.00275 -0.00275 -2.15832 D81 -0.18364 0.00000 0.00000 -0.00073 -0.00073 -0.18436 D82 2.47843 -0.00002 0.00000 -0.00427 -0.00427 2.47416 Item Value Threshold Converged? Maximum Force 0.000181 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.024604 0.001800 NO RMS Displacement 0.005333 0.001200 NO Predicted change in Energy=-2.015191D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.785614 -0.707182 1.528616 2 6 0 -0.784212 0.704274 1.529892 3 6 0 -1.106613 1.366292 0.359457 4 6 0 -2.115410 0.780336 -0.606540 5 6 0 -2.115789 -0.777303 -0.608766 6 6 0 -1.108580 -1.366510 0.356864 7 1 0 -0.319534 -1.247991 2.348405 8 1 0 -0.316920 1.242756 2.350522 9 1 0 -0.968107 2.445124 0.307606 10 1 0 -1.945057 1.174680 -1.617369 11 1 0 -3.113289 -1.138430 -0.322788 12 1 0 -0.972090 -2.445522 0.303357 13 1 0 -1.944384 -1.168893 -1.620498 14 1 0 -3.112352 1.141159 -0.318271 15 6 0 2.578639 -0.000029 0.173996 16 6 0 0.716459 0.691604 -0.872153 17 6 0 0.716650 -0.691773 -0.872276 18 1 0 2.872809 -0.000060 1.227305 19 1 0 0.387140 1.346266 -1.667353 20 1 0 0.388178 -1.346193 -1.668046 21 1 0 3.470157 -0.000419 -0.477950 22 8 0 1.782099 1.144158 -0.097698 23 8 0 1.781312 -1.144380 -0.096970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411457 0.000000 3 C 2.401930 1.382798 0.000000 4 C 2.922321 2.518376 1.514650 0.000000 5 C 2.518469 2.922675 2.559471 1.557640 0.000000 6 C 1.382760 2.401949 2.732804 2.559453 1.514622 7 H 1.087087 2.167309 3.377852 4.008862 3.491839 8 H 2.167362 1.087086 2.145511 3.491792 4.009234 9 H 3.385440 2.135031 1.088922 2.218893 3.541320 10 H 3.844859 3.387344 2.155817 1.098319 2.203784 11 H 3.005286 3.500369 3.281133 2.181270 1.098728 12 H 2.134915 3.385396 3.814600 3.541363 2.218777 13 H 3.387160 3.844440 3.324041 2.203827 1.098328 14 H 3.498724 3.004466 2.129082 1.098720 2.181288 15 C 3.695031 3.693679 3.934757 4.822064 4.822295 16 C 3.158562 2.832313 2.301230 2.845681 3.201357 17 C 2.832193 3.157839 3.012820 3.202855 2.845955 18 H 3.738297 3.736502 4.296031 5.371623 5.372278 19 H 3.975704 3.465054 2.517868 2.776393 3.448885 20 H 3.464791 3.975642 3.701722 3.452083 2.777690 21 H 4.757878 4.756856 4.849328 5.641336 5.641228 22 O 3.558863 3.070586 2.933086 3.947387 4.375698 23 O 3.069654 3.556137 3.853817 4.375915 3.947667 6 7 8 9 10 6 C 0.000000 7 H 2.145431 0.000000 8 H 3.377820 2.490749 0.000000 9 H 3.814540 4.269028 2.458300 0.000000 10 H 3.324897 4.923314 4.289479 2.504794 0.000000 11 H 2.129039 3.866826 4.542721 4.223868 2.896754 12 H 1.088925 2.458074 4.268902 4.890650 4.212092 13 H 2.155826 4.289358 4.922773 4.210918 2.343575 14 H 3.280139 4.540818 3.866164 2.586472 1.746813 15 C 3.936534 3.832084 3.829626 4.309992 5.005273 16 C 3.012820 3.899654 3.428888 2.702670 2.805775 17 C 2.301634 3.428679 3.898345 3.751086 3.335190 18 H 4.298408 3.606279 3.602857 4.645149 5.716994 19 H 3.700512 4.832791 4.080409 2.635270 2.339035 20 H 2.518126 4.079507 4.832050 4.485175 3.435310 21 H 4.850562 4.889425 4.887503 5.127959 5.657179 22 O 3.855659 4.015302 3.226357 3.069270 4.025174 23 O 2.933731 3.225545 4.011385 4.539551 4.644941 11 12 13 14 15 11 H 0.000000 12 H 2.585591 0.000000 13 H 1.746802 2.505266 0.000000 14 H 2.279593 4.222727 2.897634 0.000000 15 C 5.825873 4.313334 5.004418 5.825119 0.000000 16 C 4.279929 3.751610 3.331899 3.894698 2.245106 17 C 3.894852 2.703626 2.805099 4.281099 2.245039 18 H 6.287451 4.649431 5.716774 6.285963 1.093615 19 H 4.498286 4.484291 3.429902 3.756133 3.163186 20 H 3.756748 2.635391 2.339774 4.501391 3.162815 21 H 6.682881 5.130549 5.655794 6.682673 1.104463 22 O 5.406079 4.542269 4.642823 4.899420 1.420372 23 O 4.899810 3.071556 4.025239 5.405608 1.420807 16 17 18 19 20 16 C 0.000000 17 C 1.383376 0.000000 18 H 3.088037 3.087997 0.000000 19 H 1.081377 2.212313 4.046009 0.000000 20 H 2.212200 1.081393 4.045803 2.692460 0.000000 21 H 2.866557 2.866228 1.806854 3.568366 3.567356 22 O 1.392902 2.259600 2.062647 2.109639 3.257431 23 O 2.259570 1.392644 2.062653 3.257781 2.109462 21 22 23 21 H 0.000000 22 O 2.074654 0.000000 23 O 2.075088 2.288538 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 -0.815124 -0.707675 1.466070 2 6 0 -0.813809 0.703781 1.467846 3 6 0 -1.102156 1.366173 0.288769 4 6 0 -2.082495 0.780507 -0.706266 5 6 0 -2.082756 -0.777131 -0.709011 6 6 0 -1.103952 -1.366629 0.285230 7 1 0 -0.372995 -1.248740 2.298853 8 1 0 -0.370529 1.242006 2.301857 9 1 0 -0.962241 2.445025 0.241308 10 1 0 -1.882914 1.175185 -1.711602 11 1 0 -3.088117 -1.138376 -0.452197 12 1 0 -0.965931 -2.445619 0.235352 13 1 0 -1.882070 -1.168387 -1.715474 14 1 0 -3.087390 1.141211 -0.446912 15 6 0 2.586972 0.000005 0.209810 16 6 0 0.755888 0.691932 -0.889676 17 6 0 0.756130 -0.691444 -0.890243 18 1 0 2.850473 -0.000363 1.271206 19 1 0 0.449745 1.346847 -1.693878 20 1 0 0.450896 -1.345613 -1.695418 21 1 0 3.497021 -0.000150 -0.416009 22 8 0 1.798606 1.144260 -0.084496 23 8 0 1.797877 -1.144278 -0.084537 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9528963 0.9987253 0.9272110 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 649.0873014563 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= 1.09D-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= 1.000000 -0.000764 0.000057 0.000038 Ang= -0.09 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490586071 A.U. after 9 cycles NFock= 9 Conv=0.52D-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 0.000029138 -0.000000453 0.000003744 2 6 -0.000016716 0.000020063 -0.000028752 3 6 0.000016245 -0.000015292 0.000012954 4 6 0.000011316 0.000015335 -0.000001237 5 6 -0.000000084 -0.000006645 -0.000002686 6 6 -0.000014765 -0.000013420 0.000022757 7 1 0.000006405 0.000000193 -0.000004967 8 1 0.000005014 -0.000002454 -0.000002563 9 1 -0.000010840 0.000000890 0.000015411 10 1 -0.000000729 -0.000002190 -0.000001100 11 1 0.000003048 -0.000003324 -0.000008077 12 1 0.000003765 -0.000001752 0.000001655 13 1 0.000005895 -0.000002089 -0.000000117 14 1 0.000000865 0.000006551 0.000000366 15 6 0.000023610 -0.000136861 -0.000038571 16 6 0.000107753 -0.000033482 0.000008720 17 6 -0.000037348 0.000031218 -0.000084895 18 1 0.000005619 0.000013377 0.000003624 19 1 0.000018951 -0.000012894 -0.000015221 20 1 -0.000029230 0.000003630 0.000006225 21 1 0.000021006 -0.000019721 0.000002109 22 8 -0.000179993 0.000059960 0.000043537 23 8 0.000031076 0.000099358 0.000067082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000179993 RMS 0.000038848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000092025 RMS 0.000016657 Search for a saddle point. Step number 10 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 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03896 0.00058 0.00313 0.00344 0.00538 Eigenvalues --- 0.01346 0.01443 0.01498 0.01602 0.02303 Eigenvalues --- 0.02401 0.02532 0.02833 0.03215 0.03539 Eigenvalues --- 0.03626 0.04080 0.04362 0.04646 0.05187 Eigenvalues --- 0.05190 0.05475 0.07191 0.07201 0.07505 Eigenvalues --- 0.07542 0.07950 0.08524 0.09194 0.09482 Eigenvalues --- 0.09556 0.10151 0.10659 0.10972 0.11803 Eigenvalues --- 0.11868 0.12651 0.14570 0.18601 0.18983 Eigenvalues --- 0.23136 0.25513 0.25827 0.25894 0.28657 Eigenvalues --- 0.29243 0.29885 0.30411 0.31512 0.31912 Eigenvalues --- 0.31979 0.32750 0.33972 0.35264 0.35276 Eigenvalues --- 0.35975 0.36065 0.37335 0.38793 0.39098 Eigenvalues --- 0.41579 0.41599 0.43841 Eigenvectors required to have negative eigenvalues: R16 R8 D75 D73 D82 1 -0.56256 -0.56079 0.17500 -0.17408 -0.15735 D79 R21 D5 D11 D44 1 0.15646 0.12382 -0.11781 0.11739 0.11200 RFO step: Lambda0=8.536654574D-09 Lambda=-8.57381405D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00092674 RMS(Int)= 0.00000120 Iteration 2 RMS(Cart)= 0.00000163 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66727 0.00000 0.00000 -0.00002 -0.00002 2.66725 R2 2.61304 0.00000 0.00000 -0.00004 -0.00004 2.61300 R3 2.05430 0.00000 0.00000 0.00000 0.00000 2.05429 R4 2.61311 -0.00003 0.00000 0.00000 0.00000 2.61311 R5 2.05430 0.00000 0.00000 -0.00002 -0.00002 2.05428 R6 2.86227 -0.00001 0.00000 -0.00003 -0.00003 2.86225 R7 2.05776 0.00000 0.00000 0.00001 0.00001 2.05777 R8 4.34869 0.00000 0.00000 -0.00150 -0.00150 4.34720 R9 2.94351 0.00002 0.00000 0.00004 0.00004 2.94355 R10 2.07552 0.00000 0.00000 -0.00001 -0.00001 2.07552 R11 2.07628 0.00000 0.00000 0.00000 0.00000 2.07628 R12 2.86222 0.00000 0.00000 0.00001 0.00001 2.86223 R13 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R14 2.07554 0.00000 0.00000 0.00000 0.00000 2.07554 R15 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R16 4.34946 -0.00002 0.00000 0.00058 0.00058 4.35004 R17 2.06663 0.00000 0.00000 -0.00005 -0.00005 2.06659 R18 2.08713 0.00002 0.00000 0.00009 0.00009 2.08722 R19 2.68411 0.00009 0.00000 0.00056 0.00056 2.68467 R20 2.68494 -0.00008 0.00000 -0.00069 -0.00069 2.68425 R21 2.61420 -0.00005 0.00000 0.00000 0.00000 2.61420 R22 2.04351 0.00000 0.00000 0.00007 0.00007 2.04357 R23 2.63220 -0.00007 0.00000 -0.00011 -0.00011 2.63210 R24 2.04354 0.00000 0.00000 -0.00003 -0.00003 2.04351 R25 2.63172 0.00002 0.00000 0.00036 0.00036 2.63208 A1 2.06897 -0.00001 0.00000 0.00003 0.00003 2.06900 A2 2.09022 0.00000 0.00000 0.00004 0.00004 2.09026 A3 2.09667 0.00000 0.00000 -0.00002 -0.00002 2.09665 A4 2.06889 0.00001 0.00000 -0.00003 -0.00003 2.06887 A5 2.09030 0.00000 0.00000 -0.00007 -0.00007 2.09024 A6 2.09674 0.00000 0.00000 -0.00002 -0.00002 2.09672 A7 2.10586 0.00001 0.00000 -0.00001 -0.00001 2.10585 A8 2.07712 -0.00001 0.00000 -0.00019 -0.00019 2.07693 A9 1.69908 -0.00001 0.00000 -0.00013 -0.00013 1.69895 A10 2.02375 0.00000 0.00000 -0.00007 -0.00007 2.02368 A11 1.64374 0.00000 0.00000 0.00051 0.00051 1.64425 A12 1.73576 0.00001 0.00000 0.00031 0.00031 1.73607 A13 1.96918 0.00000 0.00000 -0.00003 -0.00003 1.96916 A14 1.92278 0.00000 0.00000 0.00004 0.00004 1.92282 A15 1.88594 0.00000 0.00000 -0.00006 -0.00006 1.88588 A16 1.93667 0.00000 0.00000 -0.00001 -0.00001 1.93666 A17 1.90557 0.00000 0.00000 0.00003 0.00003 1.90560 A18 1.83827 0.00000 0.00000 0.00003 0.00003 1.83830 A19 1.96919 -0.00001 0.00000 0.00000 0.00000 1.96920 A20 1.90554 0.00000 0.00000 0.00006 0.00006 1.90560 A21 1.93672 0.00000 0.00000 -0.00002 -0.00002 1.93670 A22 1.88591 0.00000 0.00000 0.00012 0.00012 1.88603 A23 1.92282 0.00000 0.00000 -0.00012 -0.00012 1.92270 A24 1.83823 0.00000 0.00000 -0.00004 -0.00004 1.83819 A25 2.10608 0.00001 0.00000 0.00014 0.00014 2.10622 A26 2.07698 0.00000 0.00000 0.00007 0.00007 2.07705 A27 1.69868 -0.00001 0.00000 -0.00033 -0.00033 1.69835 A28 2.02361 0.00000 0.00000 0.00008 0.00008 2.02369 A29 1.64370 0.00000 0.00000 -0.00027 -0.00027 1.64343 A30 1.73640 0.00001 0.00000 -0.00010 -0.00010 1.73630 A31 1.92986 -0.00001 0.00000 0.00009 0.00009 1.92995 A32 1.91251 -0.00001 0.00000 -0.00040 -0.00040 1.91211 A33 1.91199 0.00001 0.00000 0.00037 0.00037 1.91236 A34 1.91776 0.00003 0.00000 0.00020 0.00021 1.91797 A35 1.91784 0.00000 0.00000 0.00001 0.00001 1.91785 A36 1.87300 -0.00003 0.00000 -0.00029 -0.00029 1.87271 A37 1.86852 -0.00001 0.00000 0.00018 0.00018 1.86870 A38 1.54560 0.00002 0.00000 0.00072 0.00072 1.54632 A39 1.78571 -0.00005 0.00000 -0.00070 -0.00070 1.78501 A40 2.22103 -0.00001 0.00000 -0.00041 -0.00041 2.22062 A41 1.90164 0.00003 0.00000 -0.00001 -0.00001 1.90164 A42 2.03214 0.00000 0.00000 0.00026 0.00026 2.03240 A43 1.86816 0.00002 0.00000 -0.00012 -0.00012 1.86804 A44 1.54549 0.00000 0.00000 -0.00016 -0.00016 1.54533 A45 1.78613 -0.00003 0.00000 -0.00061 -0.00061 1.78553 A46 2.22080 0.00000 0.00000 0.00043 0.00043 2.22122 A47 1.90187 -0.00002 0.00000 -0.00025 -0.00025 1.90161 A48 2.03220 0.00002 0.00000 0.00030 0.00030 2.03250 A49 1.84800 -0.00001 0.00000 -0.00054 -0.00055 1.84745 A50 1.84775 0.00002 0.00000 -0.00017 -0.00017 1.84758 D1 0.00062 -0.00001 0.00000 -0.00075 -0.00075 -0.00013 D2 -2.89275 0.00000 0.00000 -0.00023 -0.00023 -2.89298 D3 2.89357 -0.00001 0.00000 -0.00052 -0.00052 2.89305 D4 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D5 -0.58125 0.00001 0.00000 0.00068 0.00068 -0.58057 D6 2.98708 0.00000 0.00000 -0.00012 -0.00012 2.98696 D7 1.15190 0.00000 0.00000 0.00019 0.00019 1.15208 D8 2.80993 0.00001 0.00000 0.00044 0.00044 2.81037 D9 0.09508 0.00000 0.00000 -0.00036 -0.00036 0.09472 D10 -1.74010 0.00000 0.00000 -0.00005 -0.00005 -1.74016 D11 0.58101 0.00000 0.00000 0.00047 0.00047 0.58148 D12 -2.98710 0.00000 0.00000 -0.00027 -0.00027 -2.98737 D13 -1.15239 0.00000 0.00000 -0.00004 -0.00004 -1.15243 D14 -2.80975 -0.00001 0.00000 -0.00006 -0.00006 -2.80980 D15 -0.09468 -0.00001 0.00000 -0.00080 -0.00080 -0.09548 D16 1.74004 -0.00001 0.00000 -0.00057 -0.00057 1.73947 D17 -0.55156 0.00001 0.00000 -0.00010 -0.00010 -0.55165 D18 -2.72655 0.00000 0.00000 -0.00009 -0.00009 -2.72665 D19 1.55693 0.00001 0.00000 -0.00011 -0.00011 1.55681 D20 3.00415 0.00001 0.00000 0.00066 0.00066 3.00480 D21 0.82915 0.00001 0.00000 0.00066 0.00066 0.82981 D22 -1.17055 0.00001 0.00000 0.00064 0.00064 -1.16991 D23 1.21288 0.00000 0.00000 0.00006 0.00006 1.21294 D24 -0.96212 0.00000 0.00000 0.00007 0.00007 -0.96205 D25 -2.96182 0.00000 0.00000 0.00004 0.00004 -2.96178 D26 0.99504 0.00001 0.00000 0.00111 0.00111 0.99615 D27 -3.04132 0.00000 0.00000 0.00098 0.00098 -3.04034 D28 -1.00345 0.00000 0.00000 0.00135 0.00135 -1.00209 D29 -1.12838 0.00001 0.00000 0.00104 0.00104 -1.12734 D30 1.11845 0.00000 0.00000 0.00091 0.00091 1.11936 D31 -3.12686 0.00000 0.00000 0.00129 0.00129 -3.12558 D32 3.10940 0.00000 0.00000 0.00095 0.00095 3.11034 D33 -0.92696 -0.00001 0.00000 0.00082 0.00082 -0.92615 D34 1.11091 0.00000 0.00000 0.00119 0.00119 1.11210 D35 0.00132 0.00000 0.00000 0.00002 0.00002 0.00135 D36 2.09852 0.00000 0.00000 0.00021 0.00021 2.09873 D37 -2.16615 0.00000 0.00000 0.00019 0.00019 -2.16597 D38 2.16871 0.00000 0.00000 0.00004 0.00004 2.16875 D39 -2.01728 0.00000 0.00000 0.00024 0.00024 -2.01704 D40 0.00123 0.00000 0.00000 0.00021 0.00021 0.00144 D41 -2.09593 0.00000 0.00000 0.00009 0.00009 -2.09584 D42 0.00127 0.00000 0.00000 0.00028 0.00028 0.00155 D43 2.01978 0.00000 0.00000 0.00026 0.00026 2.02004 D44 0.54972 -0.00001 0.00000 -0.00029 -0.00029 0.54943 D45 -3.00620 0.00000 0.00000 0.00048 0.00048 -3.00572 D46 -1.21426 0.00001 0.00000 0.00023 0.00023 -1.21402 D47 -1.55871 -0.00001 0.00000 -0.00045 -0.00045 -1.55916 D48 1.16856 0.00000 0.00000 0.00032 0.00032 1.16888 D49 2.96050 0.00001 0.00000 0.00008 0.00008 2.96058 D50 2.72481 -0.00001 0.00000 -0.00040 -0.00040 2.72441 D51 -0.83110 0.00000 0.00000 0.00036 0.00036 -0.83074 D52 0.96084 0.00001 0.00000 0.00012 0.00012 0.96096 D53 -0.99767 0.00001 0.00000 0.00092 0.00092 -0.99674 D54 3.03906 0.00000 0.00000 0.00055 0.00055 3.03961 D55 1.00112 -0.00002 0.00000 0.00033 0.00033 1.00145 D56 1.12589 0.00001 0.00000 0.00096 0.00096 1.12685 D57 -1.12056 0.00000 0.00000 0.00059 0.00059 -1.11997 D58 3.12468 -0.00001 0.00000 0.00037 0.00037 3.12504 D59 -3.11193 0.00001 0.00000 0.00097 0.00097 -3.11096 D60 0.92480 0.00000 0.00000 0.00060 0.00060 0.92540 D61 -1.11315 -0.00001 0.00000 0.00037 0.00037 -1.11277 D62 -2.37001 -0.00001 0.00000 -0.00386 -0.00386 -2.37387 D63 1.78942 -0.00002 0.00000 -0.00384 -0.00384 1.78557 D64 -0.29527 -0.00002 0.00000 -0.00380 -0.00380 -0.29907 D65 2.37097 -0.00001 0.00000 0.00281 0.00281 2.37378 D66 -1.78875 -0.00001 0.00000 0.00317 0.00317 -1.78558 D67 0.29589 0.00002 0.00000 0.00325 0.00325 0.29914 D68 0.00148 -0.00001 0.00000 -0.00112 -0.00112 0.00036 D69 1.77335 0.00001 0.00000 -0.00123 -0.00123 1.77212 D70 -1.91798 0.00003 0.00000 -0.00025 -0.00025 -1.91823 D71 -1.77095 -0.00002 0.00000 -0.00205 -0.00205 -1.77300 D72 0.00092 -0.00001 0.00000 -0.00216 -0.00216 -0.00124 D73 2.59277 0.00001 0.00000 -0.00118 -0.00118 2.59159 D74 1.92053 -0.00005 0.00000 -0.00184 -0.00184 1.91869 D75 -2.59079 -0.00004 0.00000 -0.00195 -0.00195 -2.59274 D76 0.00106 -0.00002 0.00000 -0.00097 -0.00097 0.00009 D77 2.15683 0.00000 0.00000 0.00277 0.00276 2.15960 D78 0.18275 0.00002 0.00000 0.00289 0.00289 0.18565 D79 -2.47575 0.00000 0.00000 0.00330 0.00330 -2.47246 D80 -2.15832 -0.00001 0.00000 -0.00094 -0.00094 -2.15927 D81 -0.18436 -0.00001 0.00000 -0.00146 -0.00146 -0.18583 D82 2.47416 0.00000 0.00000 -0.00053 -0.00053 2.47363 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.005797 0.001800 NO RMS Displacement 0.000927 0.001200 YES Predicted change in Energy=-4.244339D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.785568 -0.706898 1.528654 2 6 0 -0.784579 0.704548 1.529713 3 6 0 -1.106719 1.366258 0.359029 4 6 0 -2.115407 0.780113 -0.606944 5 6 0 -2.115811 -0.777546 -0.608772 6 6 0 -1.108750 -1.366532 0.357156 7 1 0 -0.319236 -1.247484 2.348445 8 1 0 -0.317325 1.243224 2.350224 9 1 0 -0.968684 2.445162 0.307320 10 1 0 -1.944946 1.174185 -1.617858 11 1 0 -3.113392 -1.138642 -0.323044 12 1 0 -0.971877 -2.445496 0.303690 13 1 0 -1.944097 -1.169377 -1.620358 14 1 0 -3.112350 1.141058 -0.318822 15 6 0 2.578724 -0.000657 0.173831 16 6 0 0.716559 0.692046 -0.871056 17 6 0 0.716548 -0.691330 -0.872202 18 1 0 2.875382 -0.001370 1.226416 19 1 0 0.388631 1.347013 -1.666627 20 1 0 0.387781 -1.345472 -1.668060 21 1 0 3.468673 -0.000288 -0.480334 22 8 0 1.781014 1.143842 -0.094630 23 8 0 1.780924 -1.144394 -0.096428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411447 0.000000 3 C 2.401903 1.382800 0.000000 4 C 2.922405 2.518355 1.514635 0.000000 5 C 2.518557 2.922653 2.559453 1.557660 0.000000 6 C 1.382740 2.401947 2.732791 2.559478 1.514626 7 H 1.087086 2.167325 3.377803 4.008953 3.491942 8 H 2.167303 1.087077 2.145493 3.491763 4.009204 9 H 3.385361 2.134918 1.088926 2.218837 3.541324 10 H 3.844889 3.387360 2.155828 1.098316 2.203793 11 H 3.005653 3.500489 3.281232 2.181329 1.098726 12 H 2.134940 3.385408 3.814540 3.541394 2.218835 13 H 3.387086 3.844350 3.323946 2.203830 1.098327 14 H 3.498861 3.004354 2.129026 1.098722 2.181331 15 C 3.694968 3.694258 3.935131 4.822249 4.822312 16 C 3.157854 2.831477 2.300438 2.845619 3.201690 17 C 2.832084 3.157697 3.012291 3.202417 2.845889 18 H 3.740545 3.739736 4.298826 5.374002 5.374233 19 H 3.975816 3.464934 2.517881 2.777501 3.450368 20 H 3.464607 3.975269 3.700824 3.451091 2.777157 21 H 4.757510 4.756809 4.848319 5.639771 5.639778 22 O 3.556351 3.068181 2.931601 3.946754 4.375080 23 O 3.069067 3.555942 3.853479 4.375585 3.947356 6 7 8 9 10 6 C 0.000000 7 H 2.145399 0.000000 8 H 3.377795 2.490709 0.000000 9 H 3.814591 4.268911 2.458125 0.000000 10 H 3.324928 4.923309 4.289474 2.504951 0.000000 11 H 2.129129 3.867299 4.542866 4.223835 2.896719 12 H 1.088925 2.458087 4.268886 4.890660 4.212043 13 H 2.155745 4.289251 4.922657 4.210969 2.343564 14 H 3.280147 4.541028 3.866059 2.586126 1.746833 15 C 3.936584 3.831671 3.830278 4.310911 5.005396 16 C 3.012972 3.898697 3.427734 2.702227 2.806026 17 C 2.301940 3.428516 3.898130 3.750848 3.334621 18 H 4.300301 3.607955 3.606291 4.648344 5.719037 19 H 3.701509 4.832524 4.079735 2.635280 2.340476 20 H 2.518243 4.079435 4.831679 4.484532 3.434065 21 H 4.849826 4.889350 4.887961 5.127452 5.655141 22 O 3.854455 4.012245 3.223386 3.068524 4.025409 23 O 2.933479 3.224701 4.011168 4.539633 4.644638 11 12 13 14 15 11 H 0.000000 12 H 2.585874 0.000000 13 H 1.746774 2.505126 0.000000 14 H 2.279705 4.222857 2.897744 0.000000 15 C 5.825983 4.312873 5.004092 5.825337 0.000000 16 C 4.280218 3.751669 3.332483 3.894499 2.244835 17 C 3.894881 2.703812 2.804871 4.280693 2.244753 18 H 6.289644 4.650439 5.718019 6.288549 1.093591 19 H 4.499762 4.485115 3.431615 3.757108 3.162279 20 H 3.756335 2.635626 2.339004 4.500466 3.162487 21 H 6.681629 5.129544 5.653717 6.681215 1.104509 22 O 5.405286 4.540971 4.642767 4.898499 1.420666 23 O 4.899562 3.070972 4.024769 5.405264 1.420444 16 17 18 19 20 16 C 0.000000 17 C 1.383376 0.000000 18 H 3.088807 3.088820 0.000000 19 H 1.081412 2.212122 4.046204 0.000000 20 H 2.212418 1.081379 4.046327 2.692486 0.000000 21 H 2.864633 2.864489 1.806928 3.564993 3.565405 22 O 1.392847 2.259549 2.062599 2.109783 3.257832 23 O 2.259521 1.392835 2.062586 3.257471 2.109813 21 22 23 21 H 0.000000 22 O 2.075089 0.000000 23 O 2.074816 2.288237 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 -0.814336 -0.706107 1.466720 2 6 0 -0.813580 0.705340 1.466955 3 6 0 -1.102132 1.366297 0.287121 4 6 0 -2.082638 0.779412 -0.707008 5 6 0 -2.082767 -0.778248 -0.707908 6 6 0 -1.103718 -1.366493 0.286839 7 1 0 -0.371613 -1.246127 2.299865 8 1 0 -0.370110 1.244582 2.300195 9 1 0 -0.962826 2.445192 0.238739 10 1 0 -1.883331 1.172906 -1.712860 11 1 0 -3.088075 -1.139332 -0.450668 12 1 0 -0.965215 -2.445468 0.237969 13 1 0 -1.882077 -1.170657 -1.713921 14 1 0 -3.087481 1.140371 -0.447795 15 6 0 2.587301 -0.000139 0.208444 16 6 0 0.755747 0.691640 -0.889799 17 6 0 0.755966 -0.691736 -0.890110 18 1 0 2.853671 -0.000174 1.269098 19 1 0 0.450660 1.346078 -1.694836 20 1 0 0.450235 -1.346407 -1.694669 21 1 0 3.495632 -0.000020 -0.419947 22 8 0 1.797449 1.144071 -0.083459 23 8 0 1.797736 -1.144165 -0.083878 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9532214 0.9989271 0.9273489 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 649.1229673930 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= 1.09D-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= 1.000000 0.000415 -0.000076 -0.000054 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586446 A.U. after 8 cycles NFock= 8 Conv=0.38D-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 -0.000001360 -0.000001353 -0.000001541 2 6 0.000010157 0.000002001 -0.000006783 3 6 -0.000012885 0.000005129 0.000020046 4 6 0.000001844 -0.000002946 -0.000002064 5 6 0.000001417 -0.000005916 -0.000001431 6 6 0.000009098 0.000002048 -0.000006497 7 1 0.000001149 0.000002353 -0.000001637 8 1 -0.000000197 0.000000987 0.000000098 9 1 0.000000933 0.000000343 -0.000000746 10 1 0.000003882 -0.000000644 -0.000000901 11 1 0.000001223 -0.000001389 -0.000000400 12 1 -0.000004436 -0.000001002 0.000006494 13 1 -0.000000601 0.000000356 -0.000001472 14 1 0.000000606 0.000001193 -0.000003985 15 6 -0.000009319 0.000089914 -0.000026414 16 6 0.000005196 -0.000004164 -0.000030843 17 6 0.000050068 0.000006117 0.000016592 18 1 -0.000001798 -0.000009933 0.000001189 19 1 -0.000013003 0.000001908 0.000005974 20 1 0.000012259 0.000008901 -0.000009400 21 1 0.000003637 0.000012391 0.000002581 22 8 0.000034253 -0.000054334 0.000022270 23 8 -0.000092122 -0.000051958 0.000018870 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092122 RMS 0.000021095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060199 RMS 0.000008990 Search for a saddle point. Step number 11 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 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03891 0.00066 0.00141 0.00388 0.00540 Eigenvalues --- 0.01346 0.01443 0.01497 0.01603 0.02303 Eigenvalues --- 0.02429 0.02544 0.02827 0.03214 0.03533 Eigenvalues --- 0.03629 0.04080 0.04362 0.04655 0.05183 Eigenvalues --- 0.05191 0.05474 0.07132 0.07207 0.07506 Eigenvalues --- 0.07524 0.07951 0.08525 0.09183 0.09531 Eigenvalues --- 0.09614 0.10145 0.10658 0.10987 0.11803 Eigenvalues --- 0.11867 0.12668 0.14571 0.18603 0.18974 Eigenvalues --- 0.23167 0.25512 0.25825 0.25894 0.28657 Eigenvalues --- 0.29273 0.29885 0.30411 0.31512 0.31912 Eigenvalues --- 0.31970 0.32751 0.33972 0.35264 0.35276 Eigenvalues --- 0.35975 0.36065 0.37332 0.38793 0.39098 Eigenvalues --- 0.41578 0.41597 0.43841 Eigenvectors required to have negative eigenvalues: R16 R8 D75 D73 D82 1 -0.56458 -0.55839 0.17706 -0.17289 -0.15633 D79 R21 D5 D11 D69 1 0.15251 0.12365 -0.11869 0.11663 0.11320 RFO step: Lambda0=1.575222047D-09 Lambda=-3.69108768D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00117638 RMS(Int)= 0.00000172 Iteration 2 RMS(Cart)= 0.00000207 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66725 0.00000 0.00000 -0.00001 -0.00001 2.66724 R2 2.61300 0.00000 0.00000 0.00003 0.00003 2.61303 R3 2.05429 0.00000 0.00000 -0.00002 -0.00002 2.05428 R4 2.61311 0.00000 0.00000 -0.00005 -0.00005 2.61306 R5 2.05428 0.00000 0.00000 -0.00001 -0.00001 2.05427 R6 2.86225 0.00000 0.00000 0.00001 0.00001 2.86225 R7 2.05777 0.00000 0.00000 0.00000 0.00000 2.05778 R8 4.34720 0.00000 0.00000 0.00053 0.00053 4.34773 R9 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R10 2.07552 0.00000 0.00000 0.00001 0.00001 2.07552 R11 2.07628 0.00000 0.00000 0.00000 0.00000 2.07628 R12 2.86223 0.00000 0.00000 -0.00002 -0.00002 2.86221 R13 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R14 2.07554 0.00000 0.00000 -0.00001 -0.00001 2.07552 R15 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R16 4.35004 -0.00001 0.00000 -0.00116 -0.00116 4.34888 R17 2.06659 0.00000 0.00000 -0.00007 -0.00007 2.06651 R18 2.08722 0.00000 0.00000 0.00006 0.00006 2.08728 R19 2.68467 -0.00006 0.00000 -0.00066 -0.00066 2.68400 R20 2.68425 0.00005 0.00000 0.00044 0.00044 2.68469 R21 2.61420 -0.00001 0.00000 0.00008 0.00008 2.61428 R22 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 R23 2.63210 0.00000 0.00000 0.00028 0.00028 2.63237 R24 2.04351 0.00000 0.00000 0.00005 0.00005 2.04356 R25 2.63208 -0.00004 0.00000 0.00004 0.00004 2.63211 A1 2.06900 0.00000 0.00000 0.00000 0.00000 2.06900 A2 2.09026 0.00000 0.00000 -0.00005 -0.00005 2.09020 A3 2.09665 0.00000 0.00000 0.00000 0.00000 2.09665 A4 2.06887 0.00000 0.00000 0.00002 0.00002 2.06888 A5 2.09024 0.00000 0.00000 0.00001 0.00001 2.09025 A6 2.09672 0.00000 0.00000 -0.00003 -0.00003 2.09669 A7 2.10585 0.00000 0.00000 0.00020 0.00020 2.10605 A8 2.07693 0.00000 0.00000 0.00005 0.00005 2.07698 A9 1.69895 -0.00001 0.00000 -0.00046 -0.00046 1.69849 A10 2.02368 0.00000 0.00000 -0.00005 -0.00005 2.02363 A11 1.64425 0.00000 0.00000 -0.00018 -0.00018 1.64407 A12 1.73607 0.00000 0.00000 0.00016 0.00016 1.73623 A13 1.96916 0.00000 0.00000 0.00006 0.00006 1.96922 A14 1.92282 0.00000 0.00000 -0.00010 -0.00010 1.92272 A15 1.88588 0.00000 0.00000 0.00005 0.00005 1.88593 A16 1.93666 0.00000 0.00000 0.00000 0.00000 1.93666 A17 1.90560 0.00000 0.00000 0.00003 0.00003 1.90563 A18 1.83830 0.00000 0.00000 -0.00004 -0.00004 1.83826 A19 1.96920 0.00000 0.00000 -0.00005 -0.00005 1.96915 A20 1.90560 0.00000 0.00000 0.00004 0.00004 1.90563 A21 1.93670 0.00000 0.00000 -0.00004 -0.00004 1.93666 A22 1.88603 0.00000 0.00000 -0.00002 -0.00002 1.88601 A23 1.92270 0.00000 0.00000 0.00003 0.00003 1.92273 A24 1.83819 0.00000 0.00000 0.00005 0.00005 1.83824 A25 2.10622 0.00000 0.00000 -0.00008 -0.00008 2.10613 A26 2.07705 0.00000 0.00000 -0.00012 -0.00012 2.07693 A27 1.69835 -0.00001 0.00000 -0.00002 -0.00002 1.69833 A28 2.02369 0.00000 0.00000 0.00003 0.00003 2.02373 A29 1.64343 0.00000 0.00000 0.00040 0.00040 1.64383 A30 1.73630 0.00000 0.00000 0.00003 0.00003 1.73633 A31 1.92995 0.00000 0.00000 0.00022 0.00022 1.93018 A32 1.91211 0.00000 0.00000 0.00029 0.00029 1.91240 A33 1.91236 -0.00001 0.00000 -0.00031 -0.00031 1.91206 A34 1.91797 -0.00001 0.00000 -0.00003 -0.00003 1.91794 A35 1.91785 0.00001 0.00000 0.00005 0.00005 1.91791 A36 1.87271 0.00001 0.00000 -0.00024 -0.00024 1.87247 A37 1.86870 0.00000 0.00000 -0.00016 -0.00016 1.86854 A38 1.54632 0.00000 0.00000 -0.00022 -0.00022 1.54610 A39 1.78501 -0.00001 0.00000 -0.00025 -0.00025 1.78475 A40 2.22062 0.00000 0.00000 0.00036 0.00036 2.22098 A41 1.90164 0.00000 0.00000 -0.00030 -0.00030 1.90133 A42 2.03240 0.00001 0.00000 0.00031 0.00031 2.03271 A43 1.86804 0.00000 0.00000 0.00019 0.00019 1.86823 A44 1.54533 0.00001 0.00000 0.00071 0.00071 1.54604 A45 1.78553 -0.00002 0.00000 -0.00097 -0.00097 1.78456 A46 2.22122 -0.00001 0.00000 -0.00034 -0.00034 2.22088 A47 1.90161 0.00001 0.00000 0.00001 0.00001 1.90162 A48 2.03250 0.00000 0.00000 0.00031 0.00031 2.03281 A49 1.84745 0.00000 0.00000 -0.00036 -0.00037 1.84709 A50 1.84758 -0.00002 0.00000 -0.00074 -0.00074 1.84684 D1 -0.00013 0.00000 0.00000 0.00004 0.00004 -0.00009 D2 -2.89298 0.00000 0.00000 0.00002 0.00002 -2.89296 D3 2.89305 0.00000 0.00000 -0.00019 -0.00019 2.89286 D4 0.00020 0.00000 0.00000 -0.00021 -0.00021 -0.00001 D5 -0.58057 0.00000 0.00000 -0.00020 -0.00020 -0.58077 D6 2.98696 0.00000 0.00000 0.00023 0.00023 2.98719 D7 1.15208 0.00000 0.00000 0.00024 0.00024 1.15232 D8 2.81037 0.00000 0.00000 0.00004 0.00004 2.81041 D9 0.09472 0.00000 0.00000 0.00047 0.00047 0.09519 D10 -1.74016 0.00000 0.00000 0.00048 0.00048 -1.73968 D11 0.58148 0.00000 0.00000 -0.00049 -0.00049 0.58100 D12 -2.98737 0.00000 0.00000 0.00005 0.00005 -2.98733 D13 -1.15243 0.00000 0.00000 -0.00003 -0.00003 -1.15246 D14 -2.80980 0.00000 0.00000 -0.00047 -0.00047 -2.81027 D15 -0.09548 0.00000 0.00000 0.00007 0.00007 -0.09541 D16 1.73947 0.00000 0.00000 -0.00001 -0.00001 1.73946 D17 -0.55165 0.00000 0.00000 0.00107 0.00107 -0.55059 D18 -2.72665 0.00000 0.00000 0.00110 0.00110 -2.72555 D19 1.55681 0.00000 0.00000 0.00117 0.00117 1.55799 D20 3.00480 0.00000 0.00000 0.00053 0.00053 3.00533 D21 0.82981 0.00000 0.00000 0.00056 0.00056 0.83037 D22 -1.16991 0.00000 0.00000 0.00063 0.00063 -1.16928 D23 1.21294 0.00000 0.00000 0.00045 0.00045 1.21339 D24 -0.96205 0.00000 0.00000 0.00048 0.00048 -0.96157 D25 -2.96178 0.00000 0.00000 0.00055 0.00055 -2.96122 D26 0.99615 0.00000 0.00000 0.00052 0.00051 0.99666 D27 -3.04034 0.00000 0.00000 0.00078 0.00078 -3.03956 D28 -1.00209 0.00001 0.00000 0.00102 0.00102 -1.00107 D29 -1.12734 0.00000 0.00000 0.00042 0.00042 -1.12691 D30 1.11936 0.00000 0.00000 0.00069 0.00069 1.12005 D31 -3.12558 0.00001 0.00000 0.00093 0.00093 -3.12465 D32 3.11034 0.00000 0.00000 0.00049 0.00049 3.11083 D33 -0.92615 0.00000 0.00000 0.00075 0.00075 -0.92539 D34 1.11210 0.00001 0.00000 0.00099 0.00099 1.11310 D35 0.00135 0.00000 0.00000 -0.00115 -0.00115 0.00019 D36 2.09873 0.00000 0.00000 -0.00118 -0.00118 2.09755 D37 -2.16597 0.00000 0.00000 -0.00113 -0.00113 -2.16709 D38 2.16875 0.00000 0.00000 -0.00124 -0.00124 2.16752 D39 -2.01704 0.00000 0.00000 -0.00127 -0.00127 -2.01831 D40 0.00144 0.00000 0.00000 -0.00121 -0.00121 0.00023 D41 -2.09584 0.00000 0.00000 -0.00127 -0.00127 -2.09710 D42 0.00155 0.00000 0.00000 -0.00130 -0.00130 0.00025 D43 2.02004 0.00000 0.00000 -0.00124 -0.00124 2.01879 D44 0.54943 0.00000 0.00000 0.00080 0.00080 0.55022 D45 -3.00572 0.00000 0.00000 0.00034 0.00034 -3.00538 D46 -1.21402 0.00000 0.00000 0.00059 0.00059 -1.21343 D47 -1.55916 0.00000 0.00000 0.00079 0.00079 -1.55837 D48 1.16888 0.00000 0.00000 0.00034 0.00034 1.16922 D49 2.96058 0.00000 0.00000 0.00058 0.00058 2.96116 D50 2.72441 0.00000 0.00000 0.00073 0.00073 2.72514 D51 -0.83074 0.00000 0.00000 0.00028 0.00028 -0.83046 D52 0.96096 0.00000 0.00000 0.00053 0.00053 0.96148 D53 -0.99674 0.00000 0.00000 0.00033 0.00033 -0.99641 D54 3.03961 0.00000 0.00000 0.00039 0.00039 3.04001 D55 1.00145 0.00000 0.00000 -0.00001 -0.00001 1.00144 D56 1.12685 0.00000 0.00000 0.00032 0.00032 1.12717 D57 -1.11997 0.00000 0.00000 0.00038 0.00038 -1.11959 D58 3.12504 0.00001 0.00000 -0.00002 -0.00002 3.12502 D59 -3.11096 0.00000 0.00000 0.00045 0.00045 -3.11051 D60 0.92540 0.00000 0.00000 0.00051 0.00051 0.92591 D61 -1.11277 0.00001 0.00000 0.00011 0.00011 -1.11266 D62 -2.37387 0.00000 0.00000 -0.00417 -0.00417 -2.37804 D63 1.78557 0.00001 0.00000 -0.00461 -0.00461 1.78096 D64 -0.29907 -0.00001 0.00000 -0.00452 -0.00452 -0.30359 D65 2.37378 0.00001 0.00000 0.00454 0.00454 2.37832 D66 -1.78558 0.00001 0.00000 0.00466 0.00466 -1.78092 D67 0.29914 0.00001 0.00000 0.00451 0.00451 0.30364 D68 0.00036 0.00000 0.00000 -0.00047 -0.00047 -0.00010 D69 1.77212 0.00001 0.00000 0.00049 0.00049 1.77260 D70 -1.91823 0.00002 0.00000 0.00055 0.00055 -1.91768 D71 -1.77300 0.00000 0.00000 -0.00021 -0.00021 -1.77320 D72 -0.00124 0.00001 0.00000 0.00075 0.00075 -0.00049 D73 2.59159 0.00002 0.00000 0.00081 0.00081 2.59241 D74 1.91869 -0.00001 0.00000 -0.00097 -0.00097 1.91772 D75 -2.59274 0.00000 0.00000 -0.00002 -0.00002 -2.59276 D76 0.00009 0.00001 0.00000 0.00005 0.00005 0.00014 D77 2.15960 0.00000 0.00000 0.00237 0.00237 2.16197 D78 0.18565 0.00000 0.00000 0.00278 0.00278 0.18842 D79 -2.47246 0.00000 0.00000 0.00206 0.00206 -2.47039 D80 -2.15927 0.00000 0.00000 -0.00253 -0.00252 -2.16179 D81 -0.18583 -0.00001 0.00000 -0.00276 -0.00276 -0.18859 D82 2.47363 0.00000 0.00000 -0.00292 -0.00292 2.47071 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.007159 0.001800 NO RMS Displacement 0.001177 0.001200 YES Predicted change in Energy=-1.837685D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.785803 -0.706736 1.528644 2 6 0 -0.785261 0.704706 1.529797 3 6 0 -1.107444 1.366401 0.359152 4 6 0 -2.115317 0.779954 -0.607494 5 6 0 -2.115864 -0.777704 -0.608820 6 6 0 -1.108580 -1.366402 0.357032 7 1 0 -0.319242 -1.247172 2.348389 8 1 0 -0.318304 1.243485 2.350406 9 1 0 -0.969717 2.445348 0.307483 10 1 0 -1.943844 1.173683 -1.618375 11 1 0 -3.113378 -1.138656 -0.322674 12 1 0 -0.971519 -2.445350 0.303713 13 1 0 -1.944438 -1.169833 -1.620331 14 1 0 -3.112502 1.141115 -0.320483 15 6 0 2.579047 -0.000944 0.173373 16 6 0 0.716824 0.692281 -0.870042 17 6 0 0.716518 -0.691135 -0.871434 18 1 0 2.879170 -0.002273 1.224933 19 1 0 0.389450 1.347767 -1.665411 20 1 0 0.388438 -1.344784 -1.668016 21 1 0 3.466709 -0.000562 -0.483944 22 8 0 1.780687 1.143357 -0.092125 23 8 0 1.779859 -1.144581 -0.094432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411442 0.000000 3 C 2.401887 1.382771 0.000000 4 C 2.922488 2.518477 1.514639 0.000000 5 C 2.518501 2.922624 2.559506 1.557659 0.000000 6 C 1.382758 2.401958 2.732805 2.559428 1.514614 7 H 1.087076 2.167278 3.377735 4.009036 3.491896 8 H 2.167305 1.087074 2.145447 3.491889 4.009170 9 H 3.385364 2.134927 1.088928 2.218811 3.541375 10 H 3.844575 3.387218 2.155764 1.098320 2.203794 11 H 3.005252 3.499966 3.280849 2.181355 1.098726 12 H 2.134883 3.385385 3.814577 3.541350 2.218848 13 H 3.387172 3.844593 3.324364 2.203794 1.098320 14 H 3.499621 3.005003 2.129064 1.098722 2.181351 15 C 3.695554 3.695456 3.936287 4.822510 4.822590 16 C 3.157345 2.831191 2.300719 2.845636 3.202065 17 C 2.831534 3.157471 3.012413 3.202040 2.845848 18 H 3.744401 3.744438 4.303015 5.377227 5.377203 19 H 3.975448 3.464510 2.517914 2.777672 3.451176 20 H 3.464763 3.975423 3.701027 3.450798 2.777590 21 H 4.757420 4.757289 4.847914 5.637684 5.637789 22 O 3.554801 3.067106 2.931672 3.946709 4.374993 23 O 3.067361 3.554971 3.853218 4.374867 3.946626 6 7 8 9 10 6 C 0.000000 7 H 2.145408 0.000000 8 H 3.377809 2.490659 0.000000 9 H 3.814601 4.268855 2.458118 0.000000 10 H 3.324445 4.922915 4.289344 2.504992 0.000000 11 H 2.129103 3.866982 4.542289 4.223443 2.897164 12 H 1.088925 2.458007 4.268859 4.890701 4.211561 13 H 2.155750 4.289286 4.922923 4.211423 2.343518 14 H 3.280605 4.541926 3.866738 2.585903 1.746810 15 C 3.936598 3.831953 3.831804 4.312314 5.004663 16 C 3.012638 3.897847 3.427331 2.702634 2.805514 17 C 2.301326 3.427716 3.897931 3.751102 3.333616 18 H 4.303052 3.611339 3.611433 4.652579 5.720904 19 H 3.701498 4.831826 4.079041 2.635210 2.340252 20 H 2.518402 4.079442 4.831805 4.484673 3.432883 21 H 4.848302 4.889741 4.889531 5.127446 5.651537 22 O 3.853375 4.010043 3.222072 3.069135 4.025232 23 O 2.931912 3.222441 4.010285 4.539746 4.643568 11 12 13 14 15 11 H 0.000000 12 H 2.585995 0.000000 13 H 1.746799 2.505086 0.000000 14 H 2.279772 4.223288 2.897320 0.000000 15 C 5.826161 4.312613 5.004557 5.825969 0.000000 16 C 4.280466 3.751391 3.333574 3.894510 2.244359 17 C 3.894806 2.703278 2.805474 4.280430 2.244326 18 H 6.292622 4.652428 5.720657 6.292518 1.093552 19 H 4.500561 4.485245 3.433275 3.757021 3.161405 20 H 3.757013 2.635990 2.339913 4.500236 3.161548 21 H 6.679731 5.127890 5.651467 6.679533 1.104540 22 O 5.404869 4.539840 4.643578 4.898515 1.420314 23 O 4.898561 3.069299 4.024847 5.404693 1.420678 16 17 18 19 20 16 C 0.000000 17 C 1.383417 0.000000 18 H 3.089833 3.089717 0.000000 19 H 1.081410 2.212350 4.046653 0.000000 20 H 2.212292 1.081405 4.046633 2.692553 0.000000 21 H 2.861987 2.861921 1.807060 3.561373 3.561560 22 O 1.392992 2.259456 2.062469 2.110107 3.257704 23 O 2.259574 1.392854 2.062542 3.257762 2.110048 21 22 23 21 H 0.000000 22 O 2.074787 0.000000 23 O 2.075081 2.287940 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 -0.813810 -0.705487 1.466800 2 6 0 -0.813677 0.705955 1.466611 3 6 0 -1.102749 1.366438 0.286673 4 6 0 -2.082680 0.778772 -0.707568 5 6 0 -2.082774 -0.778887 -0.707411 6 6 0 -1.103095 -1.366366 0.287151 7 1 0 -0.370511 -1.245004 2.299951 8 1 0 -0.370296 1.245654 2.299598 9 1 0 -0.963902 2.445376 0.237888 10 1 0 -1.882748 1.171587 -1.713565 11 1 0 -3.087896 -1.139859 -0.449287 12 1 0 -0.964290 -2.445325 0.238773 13 1 0 -1.882660 -1.171930 -1.713282 14 1 0 -3.087691 1.139914 -0.449265 15 6 0 2.587890 0.000001 0.206704 16 6 0 0.755785 0.691682 -0.889706 17 6 0 0.755887 -0.691735 -0.889776 18 1 0 2.858108 -0.000236 1.266344 19 1 0 0.450896 1.346313 -1.694659 20 1 0 0.450677 -1.346240 -1.694701 21 1 0 3.493814 0.000017 -0.425206 22 8 0 1.797065 1.143813 -0.082402 23 8 0 1.796914 -1.144126 -0.082530 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9535785 0.9990551 0.9274113 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 649.1504021750 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= 1.09D-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= 1.000000 0.000170 -0.000045 -0.000046 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586445 A.U. after 8 cycles NFock= 8 Conv=0.54D-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 0.000003504 0.000000070 -0.000001825 2 6 -0.000001343 -0.000003513 -0.000003057 3 6 -0.000004176 -0.000000782 -0.000000940 4 6 -0.000001099 0.000003398 -0.000000908 5 6 -0.000000279 0.000003375 -0.000000900 6 6 0.000000150 0.000001610 0.000004072 7 1 -0.000003578 -0.000001166 0.000001523 8 1 -0.000003395 -0.000000797 0.000000644 9 1 0.000001992 -0.000000531 0.000002848 10 1 0.000000915 0.000000045 -0.000001449 11 1 0.000000461 0.000000848 -0.000000665 12 1 0.000000031 -0.000000307 -0.000003297 13 1 0.000000349 -0.000000800 -0.000000936 14 1 -0.000000380 -0.000000021 -0.000002610 15 6 -0.000015945 -0.000112534 -0.000005380 16 6 0.000047473 -0.000011810 0.000028669 17 6 -0.000020139 0.000002208 -0.000000170 18 1 -0.000005363 0.000009618 0.000001131 19 1 0.000002689 -0.000005391 -0.000001107 20 1 -0.000001584 -0.000006416 0.000004747 21 1 0.000006299 -0.000014575 0.000008473 22 8 -0.000064198 0.000073691 -0.000020605 23 8 0.000057614 0.000063779 -0.000008258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112534 RMS 0.000022433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000072458 RMS 0.000009119 Search for a saddle point. Step number 12 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 5 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03886 0.00058 0.00190 0.00371 0.00537 Eigenvalues --- 0.01346 0.01443 0.01497 0.01603 0.02302 Eigenvalues --- 0.02433 0.02546 0.02820 0.03214 0.03527 Eigenvalues --- 0.03628 0.04079 0.04362 0.04654 0.05176 Eigenvalues --- 0.05192 0.05471 0.07061 0.07207 0.07504 Eigenvalues --- 0.07511 0.07954 0.08525 0.09175 0.09525 Eigenvalues --- 0.09625 0.10168 0.10658 0.10993 0.11803 Eigenvalues --- 0.11867 0.12669 0.14571 0.18602 0.18962 Eigenvalues --- 0.23144 0.25511 0.25837 0.25894 0.28657 Eigenvalues --- 0.29253 0.29885 0.30411 0.31512 0.31913 Eigenvalues --- 0.31967 0.32758 0.33977 0.35264 0.35275 Eigenvalues --- 0.35974 0.36066 0.37354 0.38793 0.39103 Eigenvalues --- 0.41578 0.41600 0.43841 Eigenvectors required to have negative eigenvalues: R16 R8 D75 D73 D82 1 -0.56452 -0.55816 0.17716 -0.17312 -0.15532 D79 R21 D5 D11 D69 1 0.15147 0.12348 -0.11885 0.11663 0.11308 RFO step: Lambda0=2.443142876D-10 Lambda=-1.59036889D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00048179 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66724 0.00000 0.00000 -0.00001 -0.00001 2.66723 R2 2.61303 0.00000 0.00000 0.00001 0.00001 2.61305 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R5 2.05427 0.00000 0.00000 0.00001 0.00001 2.05428 R6 2.86225 0.00000 0.00000 -0.00001 -0.00001 2.86224 R7 2.05778 0.00000 0.00000 0.00000 0.00000 2.05777 R8 4.34773 0.00000 0.00000 0.00040 0.00040 4.34813 R9 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R10 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R11 2.07628 0.00000 0.00000 0.00000 0.00000 2.07629 R12 2.86221 0.00000 0.00000 0.00003 0.00003 2.86223 R13 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R14 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R15 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R16 4.34888 0.00000 0.00000 -0.00026 -0.00026 4.34861 R17 2.06651 0.00000 0.00000 0.00003 0.00003 2.06654 R18 2.08728 0.00000 0.00000 -0.00002 -0.00002 2.08726 R19 2.68400 0.00007 0.00000 0.00043 0.00043 2.68444 R20 2.68469 -0.00007 0.00000 -0.00035 -0.00035 2.68434 R21 2.61428 0.00000 0.00000 -0.00003 -0.00003 2.61425 R22 2.04357 0.00000 0.00000 -0.00001 -0.00001 2.04356 R23 2.63237 -0.00003 0.00000 -0.00022 -0.00022 2.63215 R24 2.04356 0.00000 0.00000 -0.00001 -0.00001 2.04355 R25 2.63211 0.00000 0.00000 0.00002 0.00002 2.63213 A1 2.06900 0.00000 0.00000 -0.00006 -0.00006 2.06894 A2 2.09020 0.00000 0.00000 0.00003 0.00003 2.09024 A3 2.09665 0.00000 0.00000 0.00003 0.00003 2.09668 A4 2.06888 0.00000 0.00000 0.00005 0.00005 2.06893 A5 2.09025 0.00000 0.00000 -0.00001 -0.00001 2.09024 A6 2.09669 0.00000 0.00000 -0.00001 -0.00001 2.09668 A7 2.10605 0.00000 0.00000 0.00001 0.00001 2.10606 A8 2.07698 0.00000 0.00000 -0.00003 -0.00003 2.07695 A9 1.69849 0.00000 0.00000 0.00006 0.00006 1.69855 A10 2.02363 0.00000 0.00000 0.00005 0.00005 2.02368 A11 1.64407 0.00000 0.00000 -0.00012 -0.00012 1.64395 A12 1.73623 0.00000 0.00000 -0.00002 -0.00002 1.73621 A13 1.96922 0.00000 0.00000 -0.00004 -0.00004 1.96917 A14 1.92272 0.00000 0.00000 0.00001 0.00001 1.92274 A15 1.88593 0.00000 0.00000 0.00005 0.00005 1.88597 A16 1.93666 0.00000 0.00000 0.00000 0.00000 1.93666 A17 1.90563 0.00000 0.00000 -0.00001 -0.00001 1.90563 A18 1.83826 0.00000 0.00000 -0.00001 -0.00001 1.83825 A19 1.96915 0.00000 0.00000 0.00003 0.00003 1.96918 A20 1.90563 0.00000 0.00000 -0.00002 -0.00002 1.90561 A21 1.93666 0.00000 0.00000 0.00001 0.00001 1.93667 A22 1.88601 0.00000 0.00000 -0.00005 -0.00005 1.88596 A23 1.92273 0.00000 0.00000 0.00001 0.00001 1.92275 A24 1.83824 0.00000 0.00000 0.00001 0.00001 1.83824 A25 2.10613 0.00000 0.00000 -0.00006 -0.00006 2.10607 A26 2.07693 0.00000 0.00000 0.00003 0.00003 2.07697 A27 1.69833 0.00000 0.00000 0.00013 0.00013 1.69846 A28 2.02373 0.00000 0.00000 -0.00004 -0.00004 2.02369 A29 1.64383 0.00000 0.00000 0.00007 0.00007 1.64390 A30 1.73633 0.00000 0.00000 -0.00005 -0.00005 1.73628 A31 1.93018 0.00000 0.00000 -0.00011 -0.00011 1.93006 A32 1.91240 -0.00001 0.00000 -0.00022 -0.00022 1.91218 A33 1.91206 0.00000 0.00000 0.00018 0.00018 1.91224 A34 1.91794 0.00001 0.00000 0.00002 0.00002 1.91796 A35 1.91791 -0.00001 0.00000 0.00002 0.00002 1.91793 A36 1.87247 0.00001 0.00000 0.00012 0.00012 1.87258 A37 1.86854 0.00000 0.00000 -0.00011 -0.00011 1.86844 A38 1.54610 0.00000 0.00000 -0.00008 -0.00008 1.54603 A39 1.78475 -0.00001 0.00000 0.00010 0.00010 1.78485 A40 2.22098 -0.00001 0.00000 -0.00011 -0.00011 2.22086 A41 1.90133 0.00001 0.00000 0.00022 0.00022 1.90155 A42 2.03271 0.00000 0.00000 -0.00006 -0.00006 2.03265 A43 1.86823 0.00000 0.00000 0.00010 0.00010 1.86832 A44 1.54604 0.00000 0.00000 -0.00006 -0.00006 1.54598 A45 1.78456 0.00000 0.00000 0.00032 0.00032 1.78488 A46 2.22088 0.00000 0.00000 0.00006 0.00006 2.22094 A47 1.90162 -0.00001 0.00000 -0.00008 -0.00008 1.90154 A48 2.03281 0.00000 0.00000 -0.00016 -0.00016 2.03265 A49 1.84709 -0.00002 0.00000 0.00007 0.00007 1.84716 A50 1.84684 0.00001 0.00000 0.00035 0.00035 1.84719 D1 -0.00009 0.00000 0.00000 0.00005 0.00005 -0.00004 D2 -2.89296 0.00000 0.00000 -0.00005 -0.00005 -2.89300 D3 2.89286 0.00000 0.00000 0.00011 0.00011 2.89296 D4 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D5 -0.58077 0.00000 0.00000 -0.00015 -0.00015 -0.58093 D6 2.98719 0.00000 0.00000 0.00002 0.00002 2.98722 D7 1.15232 0.00000 0.00000 -0.00001 -0.00001 1.15232 D8 2.81041 0.00000 0.00000 -0.00021 -0.00021 2.81020 D9 0.09519 0.00000 0.00000 -0.00003 -0.00003 0.09516 D10 -1.73968 0.00000 0.00000 -0.00006 -0.00006 -1.73975 D11 0.58100 0.00000 0.00000 -0.00001 -0.00001 0.58099 D12 -2.98733 0.00000 0.00000 0.00009 0.00009 -2.98724 D13 -1.15246 0.00000 0.00000 0.00010 0.00010 -1.15236 D14 -2.81027 0.00000 0.00000 0.00009 0.00009 -2.81018 D15 -0.09541 0.00000 0.00000 0.00019 0.00019 -0.09522 D16 1.73946 0.00000 0.00000 0.00020 0.00020 1.73965 D17 -0.55059 0.00000 0.00000 0.00010 0.00010 -0.55048 D18 -2.72555 0.00000 0.00000 0.00012 0.00012 -2.72543 D19 1.55799 0.00000 0.00000 0.00010 0.00010 1.55809 D20 3.00533 0.00000 0.00000 0.00003 0.00003 3.00536 D21 0.83037 0.00000 0.00000 0.00004 0.00004 0.83041 D22 -1.16928 0.00000 0.00000 0.00002 0.00002 -1.16926 D23 1.21339 0.00000 0.00000 0.00010 0.00010 1.21349 D24 -0.96157 0.00000 0.00000 0.00012 0.00012 -0.96145 D25 -2.96122 0.00000 0.00000 0.00010 0.00010 -2.96113 D26 0.99666 0.00000 0.00000 -0.00017 -0.00017 0.99649 D27 -3.03956 0.00000 0.00000 -0.00034 -0.00034 -3.03990 D28 -1.00107 -0.00001 0.00000 -0.00041 -0.00041 -1.00148 D29 -1.12691 0.00000 0.00000 -0.00017 -0.00017 -1.12708 D30 1.12005 0.00000 0.00000 -0.00034 -0.00034 1.11971 D31 -3.12465 -0.00001 0.00000 -0.00041 -0.00041 -3.12506 D32 3.11083 0.00000 0.00000 -0.00019 -0.00019 3.11064 D33 -0.92539 0.00000 0.00000 -0.00036 -0.00036 -0.92575 D34 1.11310 -0.00001 0.00000 -0.00043 -0.00043 1.11267 D35 0.00019 0.00000 0.00000 -0.00020 -0.00020 0.00000 D36 2.09755 0.00000 0.00000 -0.00025 -0.00025 2.09730 D37 -2.16709 0.00000 0.00000 -0.00024 -0.00024 -2.16734 D38 2.16752 0.00000 0.00000 -0.00021 -0.00021 2.16731 D39 -2.01831 0.00000 0.00000 -0.00026 -0.00026 -2.01857 D40 0.00023 0.00000 0.00000 -0.00025 -0.00025 -0.00003 D41 -2.09710 0.00000 0.00000 -0.00022 -0.00022 -2.09732 D42 0.00025 0.00000 0.00000 -0.00027 -0.00027 -0.00002 D43 2.01879 0.00000 0.00000 -0.00027 -0.00027 2.01852 D44 0.55022 0.00000 0.00000 0.00024 0.00024 0.55046 D45 -3.00538 0.00000 0.00000 0.00009 0.00009 -3.00529 D46 -1.21343 0.00000 0.00000 0.00006 0.00006 -1.21337 D47 -1.55837 0.00000 0.00000 0.00028 0.00028 -1.55809 D48 1.16922 0.00000 0.00000 0.00013 0.00013 1.16934 D49 2.96116 0.00000 0.00000 0.00010 0.00010 2.96126 D50 2.72514 0.00000 0.00000 0.00029 0.00029 2.72543 D51 -0.83046 0.00000 0.00000 0.00014 0.00014 -0.83033 D52 0.96148 0.00000 0.00000 0.00011 0.00011 0.96160 D53 -0.99641 0.00000 0.00000 -0.00010 -0.00010 -0.99651 D54 3.04001 0.00000 0.00000 -0.00017 -0.00017 3.03984 D55 1.00144 0.00000 0.00000 -0.00001 -0.00001 1.00143 D56 1.12717 0.00000 0.00000 -0.00013 -0.00013 1.12704 D57 -1.11959 0.00000 0.00000 -0.00020 -0.00020 -1.11979 D58 3.12502 0.00000 0.00000 -0.00004 -0.00004 3.12498 D59 -3.11051 0.00000 0.00000 -0.00016 -0.00016 -3.11067 D60 0.92591 0.00000 0.00000 -0.00023 -0.00023 0.92568 D61 -1.11266 0.00000 0.00000 -0.00007 -0.00007 -1.11273 D62 -2.37804 0.00000 0.00000 0.00167 0.00167 -2.37638 D63 1.78096 0.00000 0.00000 0.00193 0.00193 1.78289 D64 -0.30359 0.00000 0.00000 0.00182 0.00182 -0.30176 D65 2.37832 -0.00001 0.00000 -0.00196 -0.00196 2.37636 D66 -1.78092 -0.00002 0.00000 -0.00197 -0.00197 -1.78289 D67 0.30364 0.00000 0.00000 -0.00186 -0.00186 0.30179 D68 -0.00010 0.00000 0.00000 0.00012 0.00012 0.00002 D69 1.77260 0.00000 0.00000 0.00014 0.00014 1.77275 D70 -1.91768 0.00000 0.00000 -0.00027 -0.00027 -1.91795 D71 -1.77320 0.00000 0.00000 0.00036 0.00036 -1.77284 D72 -0.00049 0.00000 0.00000 0.00039 0.00039 -0.00010 D73 2.59241 0.00000 0.00000 -0.00002 -0.00002 2.59239 D74 1.91772 0.00000 0.00000 0.00027 0.00027 1.91799 D75 -2.59276 0.00000 0.00000 0.00030 0.00030 -2.59246 D76 0.00014 -0.00001 0.00000 -0.00011 -0.00011 0.00003 D77 2.16197 0.00000 0.00000 -0.00107 -0.00107 2.16089 D78 0.18842 0.00000 0.00000 -0.00108 -0.00108 0.18734 D79 -2.47039 0.00000 0.00000 -0.00113 -0.00113 -2.47152 D80 -2.16179 0.00000 0.00000 0.00095 0.00095 -2.16084 D81 -0.18859 0.00000 0.00000 0.00118 0.00118 -0.18741 D82 2.47071 0.00000 0.00000 0.00090 0.00090 2.47161 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.003181 0.001800 NO RMS Displacement 0.000482 0.001200 YES Predicted change in Energy=-7.939237D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.785546 -0.706820 1.528585 2 6 0 -0.785033 0.704617 1.529782 3 6 0 -1.107346 1.366398 0.359218 4 6 0 -2.115302 0.780026 -0.607375 5 6 0 -2.115891 -0.777634 -0.608677 6 6 0 -1.108385 -1.366391 0.356927 7 1 0 -0.318984 -1.247306 2.348300 8 1 0 -0.318078 1.243375 2.350410 9 1 0 -0.969542 2.445337 0.307614 10 1 0 -1.943864 1.173740 -1.618270 11 1 0 -3.113333 -1.138534 -0.322220 12 1 0 -0.971352 -2.445337 0.303480 13 1 0 -1.944778 -1.169797 -1.620229 14 1 0 -3.112471 1.141212 -0.320338 15 6 0 2.578850 -0.000965 0.173580 16 6 0 0.716809 0.692215 -0.870502 17 6 0 0.716428 -0.691185 -0.871738 18 1 0 2.877487 -0.001947 1.225579 19 1 0 0.389052 1.347526 -1.665849 20 1 0 0.388248 -1.344959 -1.668172 21 1 0 3.467508 -0.000674 -0.482373 22 8 0 1.780841 1.143568 -0.093189 23 8 0 1.780177 -1.144502 -0.095203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411438 0.000000 3 C 2.401918 1.382773 0.000000 4 C 2.922549 2.518481 1.514632 0.000000 5 C 2.518477 2.922544 2.559464 1.557661 0.000000 6 C 1.382766 2.401920 2.732790 2.559466 1.514628 7 H 1.087078 2.167297 3.377782 4.009096 3.491874 8 H 2.167298 1.087077 2.145443 3.491876 4.009090 9 H 3.385368 2.134910 1.088927 2.218836 3.541362 10 H 3.844594 3.387211 2.155768 1.098321 2.203799 11 H 3.005071 3.499728 3.280705 2.181342 1.098725 12 H 2.134912 3.385373 3.814568 3.541363 2.218837 13 H 3.387211 3.844607 3.324423 2.203806 1.098321 14 H 3.499760 3.005084 2.129092 1.098723 2.181348 15 C 3.695056 3.694976 3.936012 4.822334 4.822421 16 C 3.157529 2.831440 2.300929 2.845664 3.202062 17 C 2.831559 3.157523 3.012482 3.202038 2.845823 18 H 3.742523 3.742436 4.301377 5.375793 5.375873 19 H 3.975479 3.464660 2.518027 2.777447 3.450892 20 H 3.464718 3.975457 3.701157 3.450886 2.777607 21 H 4.757212 4.757133 4.848345 5.638518 5.638614 22 O 3.555338 3.067641 2.931885 3.946705 4.375073 23 O 3.067767 3.555295 3.853428 4.375030 3.946847 6 7 8 9 10 6 C 0.000000 7 H 2.145437 0.000000 8 H 3.377786 2.490682 0.000000 9 H 3.814574 4.268868 2.458075 0.000000 10 H 3.324409 4.922944 4.289341 2.505053 0.000000 11 H 2.129079 3.866769 4.542014 4.223347 2.897242 12 H 1.088926 2.458079 4.268874 4.890676 4.211487 13 H 2.155771 4.289340 4.922959 4.211515 2.343539 14 H 3.280720 4.542050 3.866777 2.585964 1.746805 15 C 3.936204 3.831477 3.831340 4.312012 5.004558 16 C 3.012602 3.898114 3.427688 2.702809 2.805389 17 C 2.301187 3.427827 3.898072 3.751151 3.333528 18 H 4.301562 3.609550 3.609392 4.650967 5.719715 19 H 3.701255 4.831963 4.079365 2.635436 2.339863 20 H 2.518212 4.079431 4.831911 4.484826 3.432941 21 H 4.848546 4.889205 4.889068 5.127813 5.652651 22 O 3.853585 4.010787 3.222825 3.069178 4.024948 23 O 2.932140 3.223004 4.010693 4.539842 4.643540 11 12 13 14 15 11 H 0.000000 12 H 2.585985 0.000000 13 H 1.746804 2.505038 0.000000 14 H 2.279747 4.223373 2.897238 0.000000 15 C 5.825876 4.312281 5.004711 5.825776 0.000000 16 C 4.280449 3.751314 3.333650 3.894569 2.244505 17 C 3.894761 2.703108 2.805588 4.280443 2.244484 18 H 6.291060 4.651235 5.719855 6.290968 1.093566 19 H 4.500281 4.484950 3.433039 3.756811 3.161827 20 H 3.757029 2.635670 2.340083 4.500304 3.161820 21 H 6.680407 5.128101 5.652823 6.680291 1.104530 22 O 5.404941 4.540061 4.643678 4.898582 1.420542 23 O 4.898777 3.069533 4.025126 5.404923 1.420493 16 17 18 19 20 16 C 0.000000 17 C 1.383400 0.000000 18 H 3.089327 3.089331 0.000000 19 H 1.081405 2.212268 4.046449 0.000000 20 H 2.212308 1.081402 4.046454 2.692487 0.000000 21 H 2.863055 2.863015 1.806993 3.563026 3.563013 22 O 1.392874 2.259520 2.062519 2.109962 3.257707 23 O 2.259507 1.392863 2.062519 3.257663 2.109948 21 22 23 21 H 0.000000 22 O 2.074994 0.000000 23 O 2.074929 2.288071 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 -0.813809 -0.705815 1.466717 2 6 0 -0.813706 0.705623 1.466790 3 6 0 -1.102762 1.366376 0.286996 4 6 0 -2.082654 0.778941 -0.707409 5 6 0 -2.082791 -0.778720 -0.707471 6 6 0 -1.103006 -1.366414 0.286880 7 1 0 -0.370612 -1.245511 2.299809 8 1 0 -0.370431 1.245171 2.299936 9 1 0 -0.963834 2.445313 0.238464 10 1 0 -1.882630 1.171897 -1.713334 11 1 0 -3.087882 -1.139680 -0.449216 12 1 0 -0.964221 -2.445364 0.238223 13 1 0 -1.882863 -1.171641 -1.713428 14 1 0 -3.087682 1.140067 -0.449148 15 6 0 2.587588 -0.000068 0.207408 16 6 0 0.755820 0.691739 -0.889785 17 6 0 0.755843 -0.691661 -0.889916 18 1 0 2.856175 -0.000124 1.267478 19 1 0 0.450648 1.346321 -1.694663 20 1 0 0.450629 -1.346166 -1.694836 21 1 0 3.494548 -0.000044 -0.422997 22 8 0 1.797186 1.144020 -0.082878 23 8 0 1.797190 -1.144051 -0.083066 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534403 0.9990341 0.9274115 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 649.1439319832 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= 1.09D-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= 1.000000 -0.000077 0.000012 -0.000006 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586537 A.U. after 8 cycles NFock= 8 Conv=0.35D-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 0.000000833 -0.000000426 -0.000001927 2 6 -0.000000389 0.000000592 -0.000000402 3 6 -0.000002229 0.000000397 0.000001250 4 6 0.000000956 0.000000307 -0.000001633 5 6 0.000000679 -0.000000311 -0.000001034 6 6 0.000000188 -0.000000118 0.000001677 7 1 -0.000000851 0.000000048 -0.000000275 8 1 -0.000001064 -0.000000206 -0.000000198 9 1 -0.000000908 0.000000175 0.000000469 10 1 0.000000608 0.000000153 -0.000000986 11 1 0.000000403 -0.000000519 -0.000002013 12 1 -0.000000234 -0.000000073 0.000000280 13 1 0.000001450 0.000000384 -0.000000999 14 1 0.000000315 0.000000029 -0.000001337 15 6 -0.000002801 0.000018082 0.000001294 16 6 0.000004126 -0.000000379 -0.000002127 17 6 0.000003432 0.000003159 0.000001204 18 1 -0.000001359 -0.000002518 0.000002442 19 1 0.000001180 0.000000337 0.000000149 20 1 0.000000043 0.000001265 0.000000054 21 1 0.000000830 0.000003808 0.000002975 22 8 0.000004841 -0.000011090 -0.000001382 23 8 -0.000010049 -0.000013097 0.000002521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018082 RMS 0.000003580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011358 RMS 0.000001721 Search for a saddle point. Step number 13 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 5 6 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03879 0.00056 0.00107 0.00356 0.00534 Eigenvalues --- 0.01346 0.01443 0.01497 0.01603 0.02303 Eigenvalues --- 0.02438 0.02549 0.02813 0.03212 0.03525 Eigenvalues --- 0.03629 0.04079 0.04362 0.04656 0.05167 Eigenvalues --- 0.05193 0.05466 0.06973 0.07208 0.07496 Eigenvalues --- 0.07508 0.07957 0.08524 0.09166 0.09531 Eigenvalues --- 0.09683 0.10186 0.10659 0.11004 0.11803 Eigenvalues --- 0.11868 0.12674 0.14571 0.18604 0.18947 Eigenvalues --- 0.23159 0.25510 0.25859 0.25894 0.28657 Eigenvalues --- 0.29267 0.29885 0.30411 0.31512 0.31913 Eigenvalues --- 0.31966 0.32764 0.33982 0.35264 0.35275 Eigenvalues --- 0.35974 0.36066 0.37380 0.38793 0.39109 Eigenvalues --- 0.41577 0.41606 0.43841 Eigenvectors required to have negative eigenvalues: R16 R8 D75 D73 D82 1 -0.56329 -0.55961 0.17637 -0.17343 -0.15630 D79 R21 D5 D11 D69 1 0.15345 0.12339 -0.11846 0.11690 0.11248 RFO step: Lambda0=1.050158051D-10 Lambda=-1.18489889D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00028570 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66723 0.00000 0.00000 0.00000 0.00000 2.66723 R2 2.61305 0.00000 0.00000 0.00001 0.00001 2.61306 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 2.61306 0.00000 0.00000 0.00000 0.00000 2.61307 R5 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R6 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R7 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R8 4.34813 0.00000 0.00000 0.00009 0.00009 4.34822 R9 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R10 2.07553 0.00000 0.00000 0.00000 0.00000 2.07552 R11 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R12 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R13 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R14 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R15 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R16 4.34861 0.00000 0.00000 -0.00011 -0.00011 4.34850 R17 2.06654 0.00000 0.00000 0.00002 0.00002 2.06656 R18 2.08726 0.00000 0.00000 -0.00001 -0.00001 2.08725 R19 2.68444 -0.00001 0.00000 -0.00012 -0.00012 2.68432 R20 2.68434 0.00001 0.00000 0.00016 0.00016 2.68450 R21 2.61425 0.00000 0.00000 -0.00001 -0.00001 2.61424 R22 2.04356 0.00000 0.00000 0.00000 0.00000 2.04355 R23 2.63215 0.00000 0.00000 -0.00003 -0.00003 2.63212 R24 2.04355 0.00000 0.00000 0.00000 0.00000 2.04355 R25 2.63213 0.00000 0.00000 -0.00004 -0.00004 2.63209 A1 2.06894 0.00000 0.00000 0.00000 0.00000 2.06894 A2 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A3 2.09668 0.00000 0.00000 -0.00001 -0.00001 2.09667 A4 2.06893 0.00000 0.00000 -0.00001 -0.00001 2.06892 A5 2.09024 0.00000 0.00000 0.00001 0.00001 2.09025 A6 2.09668 0.00000 0.00000 0.00001 0.00001 2.09669 A7 2.10606 0.00000 0.00000 -0.00002 -0.00002 2.10604 A8 2.07695 0.00000 0.00000 0.00001 0.00001 2.07696 A9 1.69855 0.00000 0.00000 0.00000 0.00000 1.69855 A10 2.02368 0.00000 0.00000 0.00000 0.00000 2.02368 A11 1.64395 0.00000 0.00000 0.00002 0.00002 1.64397 A12 1.73621 0.00000 0.00000 0.00001 0.00001 1.73622 A13 1.96917 0.00000 0.00000 0.00000 0.00000 1.96918 A14 1.92274 0.00000 0.00000 0.00001 0.00001 1.92275 A15 1.88597 0.00000 0.00000 -0.00002 -0.00002 1.88595 A16 1.93666 0.00000 0.00000 0.00001 0.00001 1.93667 A17 1.90563 0.00000 0.00000 -0.00001 -0.00001 1.90562 A18 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A19 1.96918 0.00000 0.00000 -0.00001 -0.00001 1.96917 A20 1.90561 0.00000 0.00000 0.00001 0.00001 1.90562 A21 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A22 1.88596 0.00000 0.00000 0.00002 0.00002 1.88598 A23 1.92275 0.00000 0.00000 -0.00001 -0.00001 1.92274 A24 1.83824 0.00000 0.00000 0.00000 0.00000 1.83824 A25 2.10607 0.00000 0.00000 0.00002 0.00002 2.10609 A26 2.07697 0.00000 0.00000 -0.00001 -0.00001 2.07695 A27 1.69846 0.00000 0.00000 0.00004 0.00004 1.69850 A28 2.02369 0.00000 0.00000 0.00000 0.00000 2.02369 A29 1.64390 0.00000 0.00000 -0.00003 -0.00003 1.64387 A30 1.73628 0.00000 0.00000 -0.00001 -0.00001 1.73627 A31 1.93006 0.00000 0.00000 -0.00004 -0.00004 1.93002 A32 1.91218 0.00000 0.00000 0.00007 0.00007 1.91225 A33 1.91224 0.00000 0.00000 -0.00009 -0.00009 1.91215 A34 1.91796 0.00000 0.00000 -0.00002 -0.00002 1.91794 A35 1.91793 0.00000 0.00000 0.00003 0.00003 1.91796 A36 1.87258 0.00000 0.00000 0.00005 0.00005 1.87264 A37 1.86844 0.00000 0.00000 -0.00001 -0.00001 1.86842 A38 1.54603 0.00000 0.00000 0.00002 0.00002 1.54605 A39 1.78485 0.00000 0.00000 0.00005 0.00005 1.78490 A40 2.22086 0.00000 0.00000 0.00003 0.00003 2.22090 A41 1.90155 0.00000 0.00000 0.00000 0.00000 1.90155 A42 2.03265 0.00000 0.00000 -0.00006 -0.00006 2.03259 A43 1.86832 0.00000 0.00000 0.00001 0.00001 1.86834 A44 1.54598 0.00000 0.00000 0.00001 0.00001 1.54599 A45 1.78488 0.00000 0.00000 0.00005 0.00005 1.78492 A46 2.22094 0.00000 0.00000 -0.00007 -0.00007 2.22088 A47 1.90154 0.00000 0.00000 0.00006 0.00006 1.90161 A48 2.03265 0.00000 0.00000 -0.00004 -0.00004 2.03261 A49 1.84716 0.00000 0.00000 0.00017 0.00017 1.84733 A50 1.84719 -0.00001 0.00000 0.00006 0.00006 1.84725 D1 -0.00004 0.00000 0.00000 0.00005 0.00005 0.00001 D2 -2.89300 0.00000 0.00000 0.00004 0.00004 -2.89297 D3 2.89296 0.00000 0.00000 0.00004 0.00004 2.89301 D4 0.00000 0.00000 0.00000 0.00003 0.00003 0.00003 D5 -0.58093 0.00000 0.00000 -0.00001 -0.00001 -0.58094 D6 2.98722 0.00000 0.00000 -0.00001 -0.00001 2.98721 D7 1.15232 0.00000 0.00000 -0.00002 -0.00002 1.15230 D8 2.81020 0.00000 0.00000 0.00000 0.00000 2.81019 D9 0.09516 0.00000 0.00000 0.00000 0.00000 0.09516 D10 -1.73975 0.00000 0.00000 -0.00001 -0.00001 -1.73975 D11 0.58099 0.00000 0.00000 0.00003 0.00003 0.58102 D12 -2.98724 0.00000 0.00000 -0.00001 -0.00001 -2.98725 D13 -1.15236 0.00000 0.00000 0.00001 0.00001 -1.15236 D14 -2.81018 0.00000 0.00000 0.00005 0.00005 -2.81013 D15 -0.09522 0.00000 0.00000 0.00001 0.00001 -0.09521 D16 1.73965 0.00000 0.00000 0.00003 0.00003 1.73968 D17 -0.55048 0.00000 0.00000 -0.00016 -0.00016 -0.55065 D18 -2.72543 0.00000 0.00000 -0.00018 -0.00018 -2.72561 D19 1.55809 0.00000 0.00000 -0.00018 -0.00018 1.55790 D20 3.00536 0.00000 0.00000 -0.00013 -0.00013 3.00523 D21 0.83041 0.00000 0.00000 -0.00015 -0.00015 0.83027 D22 -1.16926 0.00000 0.00000 -0.00015 -0.00015 -1.16941 D23 1.21349 0.00000 0.00000 -0.00015 -0.00015 1.21334 D24 -0.96145 0.00000 0.00000 -0.00017 -0.00017 -0.96163 D25 -2.96113 0.00000 0.00000 -0.00017 -0.00017 -2.96130 D26 0.99649 0.00000 0.00000 -0.00003 -0.00003 0.99646 D27 -3.03990 0.00000 0.00000 0.00001 0.00001 -3.03990 D28 -1.00148 0.00000 0.00000 -0.00005 -0.00005 -1.00153 D29 -1.12708 0.00000 0.00000 -0.00002 -0.00002 -1.12710 D30 1.11971 0.00000 0.00000 0.00003 0.00003 1.11973 D31 -3.12506 0.00000 0.00000 -0.00003 -0.00003 -3.12509 D32 3.11064 0.00000 0.00000 -0.00002 -0.00002 3.11062 D33 -0.92575 0.00000 0.00000 0.00002 0.00002 -0.92574 D34 1.11267 0.00000 0.00000 -0.00004 -0.00004 1.11263 D35 0.00000 0.00000 0.00000 0.00019 0.00019 0.00019 D36 2.09730 0.00000 0.00000 0.00022 0.00022 2.09752 D37 -2.16734 0.00000 0.00000 0.00022 0.00022 -2.16712 D38 2.16731 0.00000 0.00000 0.00022 0.00022 2.16753 D39 -2.01857 0.00000 0.00000 0.00025 0.00025 -2.01833 D40 -0.00003 0.00000 0.00000 0.00024 0.00024 0.00022 D41 -2.09732 0.00000 0.00000 0.00022 0.00022 -2.09710 D42 -0.00002 0.00000 0.00000 0.00025 0.00025 0.00023 D43 2.01852 0.00000 0.00000 0.00025 0.00025 2.01877 D44 0.55046 0.00000 0.00000 -0.00012 -0.00012 0.55034 D45 -3.00529 0.00000 0.00000 -0.00013 -0.00013 -3.00542 D46 -1.21337 0.00000 0.00000 -0.00016 -0.00016 -1.21353 D47 -1.55809 0.00000 0.00000 -0.00014 -0.00014 -1.55823 D48 1.16934 0.00000 0.00000 -0.00015 -0.00015 1.16919 D49 2.96126 0.00000 0.00000 -0.00017 -0.00017 2.96109 D50 2.72543 0.00000 0.00000 -0.00014 -0.00014 2.72529 D51 -0.83033 0.00000 0.00000 -0.00015 -0.00015 -0.83048 D52 0.96160 0.00000 0.00000 -0.00018 -0.00018 0.96142 D53 -0.99651 0.00000 0.00000 -0.00002 -0.00002 -0.99654 D54 3.03984 0.00000 0.00000 0.00004 0.00004 3.03988 D55 1.00143 0.00000 0.00000 0.00007 0.00007 1.00150 D56 1.12704 0.00000 0.00000 -0.00001 -0.00001 1.12704 D57 -1.11979 0.00000 0.00000 0.00006 0.00006 -1.11973 D58 3.12498 0.00000 0.00000 0.00009 0.00009 3.12507 D59 -3.11067 0.00000 0.00000 -0.00002 -0.00002 -3.11069 D60 0.92568 0.00000 0.00000 0.00005 0.00005 0.92573 D61 -1.11273 0.00000 0.00000 0.00008 0.00008 -1.11265 D62 -2.37638 0.00000 0.00000 0.00099 0.00099 -2.37539 D63 1.78289 0.00000 0.00000 0.00101 0.00101 1.78390 D64 -0.30176 0.00000 0.00000 0.00095 0.00095 -0.30081 D65 2.37636 0.00000 0.00000 -0.00090 -0.00090 2.37547 D66 -1.78289 0.00000 0.00000 -0.00099 -0.00099 -1.78388 D67 0.30179 0.00000 0.00000 -0.00097 -0.00097 0.30082 D68 0.00002 0.00000 0.00000 0.00004 0.00004 0.00005 D69 1.77275 0.00000 0.00000 0.00003 0.00003 1.77278 D70 -1.91795 0.00000 0.00000 -0.00005 -0.00005 -1.91800 D71 -1.77284 0.00000 0.00000 0.00000 0.00000 -1.77284 D72 -0.00010 0.00000 0.00000 -0.00001 -0.00001 -0.00011 D73 2.59239 0.00000 0.00000 -0.00009 -0.00009 2.59230 D74 1.91799 0.00000 0.00000 0.00009 0.00009 1.91808 D75 -2.59246 0.00000 0.00000 0.00008 0.00008 -2.59238 D76 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D77 2.16089 0.00000 0.00000 -0.00057 -0.00057 2.16032 D78 0.18734 0.00000 0.00000 -0.00058 -0.00058 0.18677 D79 -2.47152 0.00000 0.00000 -0.00053 -0.00053 -2.47205 D80 -2.16084 0.00000 0.00000 0.00054 0.00054 -2.16030 D81 -0.18741 0.00000 0.00000 0.00060 0.00060 -0.18680 D82 2.47161 0.00000 0.00000 0.00052 0.00052 2.47212 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001896 0.001800 NO RMS Displacement 0.000286 0.001200 YES Predicted change in Energy=-5.871004D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.785363 -0.706781 1.528539 2 6 0 -0.784824 0.704654 1.529725 3 6 0 -1.107261 1.366421 0.359185 4 6 0 -2.115371 0.780040 -0.607242 5 6 0 -2.115850 -0.777621 -0.608654 6 6 0 -1.108284 -1.366360 0.356903 7 1 0 -0.318753 -1.247273 2.348223 8 1 0 -0.317781 1.243414 2.350302 9 1 0 -0.969457 2.445358 0.307543 10 1 0 -1.944193 1.173844 -1.618145 11 1 0 -3.113268 -1.138619 -0.322241 12 1 0 -0.971263 -2.445309 0.303471 13 1 0 -1.944695 -1.169697 -1.620234 14 1 0 -3.112503 1.141126 -0.319947 15 6 0 2.578678 -0.000950 0.173768 16 6 0 0.716769 0.692164 -0.870771 17 6 0 0.716368 -0.691231 -0.871935 18 1 0 2.876484 -0.001974 1.226011 19 1 0 0.388955 1.347466 -1.666100 20 1 0 0.388079 -1.344984 -1.668340 21 1 0 3.467878 -0.000657 -0.481438 22 8 0 1.780938 1.143534 -0.093684 23 8 0 1.780212 -1.144600 -0.095600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411435 0.000000 3 C 2.401910 1.382775 0.000000 4 C 2.922519 2.518465 1.514631 0.000000 5 C 2.518493 2.922573 2.559468 1.557662 0.000000 6 C 1.382770 2.401924 2.732782 2.559459 1.514630 7 H 1.087079 2.167298 3.377783 4.009066 3.491884 8 H 2.167300 1.087078 2.145451 3.491864 4.009122 9 H 3.385365 2.134916 1.088927 2.218836 3.541360 10 H 3.844639 3.387235 2.155777 1.098320 2.203804 11 H 3.005164 3.499869 3.280797 2.181347 1.098724 12 H 2.134908 3.385370 3.814563 3.541364 2.218837 13 H 3.387198 3.844572 3.324347 2.203805 1.098322 14 H 3.499606 3.004976 2.129078 1.098724 2.181344 15 C 3.694641 3.694542 3.935763 4.822241 4.822239 16 C 3.157552 2.831488 2.300979 2.845731 3.201985 17 C 2.831556 3.157538 3.012509 3.202100 2.845740 18 H 3.741310 3.741222 4.300479 5.375033 5.375037 19 H 3.975509 3.464717 2.518095 2.777552 3.450831 20 H 3.464723 3.975468 3.701165 3.450930 2.777499 21 H 4.756961 4.756860 4.848448 5.638970 5.638961 22 O 3.555442 3.067769 2.931972 3.946782 4.375041 23 O 3.067847 3.555395 3.853512 4.375109 3.946796 6 7 8 9 10 6 C 0.000000 7 H 2.145437 0.000000 8 H 3.377789 2.490689 0.000000 9 H 3.814565 4.268878 2.458091 0.000000 10 H 3.324484 4.923001 4.289362 2.505022 0.000000 11 H 2.129098 3.866846 4.542171 4.223440 2.897169 12 H 1.088927 2.458062 4.268869 4.890669 4.211588 13 H 2.155766 4.289331 4.922917 4.211417 2.343541 14 H 3.280626 4.541875 3.866673 2.586003 1.746808 15 C 3.935934 3.831016 3.830824 4.311795 5.004743 16 C 3.012561 3.898159 3.427752 2.702864 2.805584 17 C 2.301130 3.427839 3.898093 3.751181 3.333754 18 H 4.300614 3.608278 3.608095 4.650191 5.719327 19 H 3.701232 4.832009 4.079435 2.635511 2.340090 20 H 2.518168 4.079453 4.831928 4.484831 3.433149 21 H 4.848632 4.888723 4.888525 5.127906 5.653501 22 O 3.853596 4.010931 3.222990 3.069267 4.025108 23 O 2.932123 3.223114 4.010813 4.539934 4.643761 11 12 13 14 15 11 H 0.000000 12 H 2.585950 0.000000 13 H 1.746801 2.505075 0.000000 14 H 2.279746 4.223278 2.897314 0.000000 15 C 5.825681 4.312053 5.004529 5.825601 0.000000 16 C 4.280401 3.751271 3.333408 3.894650 2.244587 17 C 3.894667 2.703048 2.805376 4.280476 2.244589 18 H 6.290165 4.650390 5.719130 6.290042 1.093575 19 H 4.500237 4.484924 3.432802 3.756982 3.161997 20 H 3.756861 2.635634 2.339845 4.500332 3.162042 21 H 6.680703 5.128195 5.653270 6.680656 1.104524 22 O 5.404970 4.540059 4.643460 4.898669 1.420479 23 O 4.898729 3.069482 4.024931 5.404955 1.420578 16 17 18 19 20 16 C 0.000000 17 C 1.383395 0.000000 18 H 3.089125 3.089103 0.000000 19 H 1.081403 2.212279 4.046369 0.000000 20 H 2.212267 1.081401 4.046369 2.692451 0.000000 21 H 2.863596 2.863598 1.806967 3.563795 3.563863 22 O 1.392858 2.259501 2.062524 2.109905 3.257655 23 O 2.259536 1.392841 2.062538 3.257677 2.109905 21 22 23 21 H 0.000000 22 O 2.074920 0.000000 23 O 2.075017 2.288134 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 -0.813688 -0.705729 1.466769 2 6 0 -0.813595 0.705707 1.466774 3 6 0 -1.102752 1.366389 0.286963 4 6 0 -2.082752 0.778879 -0.707290 5 6 0 -2.082736 -0.778782 -0.707394 6 6 0 -1.102912 -1.366393 0.286970 7 1 0 -0.370458 -1.245386 2.299870 8 1 0 -0.370273 1.245303 2.299864 9 1 0 -0.963847 2.445326 0.238353 10 1 0 -1.882963 1.171889 -1.713240 11 1 0 -3.087803 -1.139855 -0.449203 12 1 0 -0.964109 -2.445343 0.238378 13 1 0 -1.882721 -1.171653 -1.713356 14 1 0 -3.087769 1.139892 -0.448820 15 6 0 2.587372 0.000028 0.207774 16 6 0 0.755771 0.691677 -0.889965 17 6 0 0.755806 -0.691718 -0.889967 18 1 0 2.855085 -0.000020 1.268074 19 1 0 0.450553 1.346207 -1.694864 20 1 0 0.450528 -1.346244 -1.694845 21 1 0 3.494876 0.000052 -0.421837 22 8 0 1.797240 1.144035 -0.083263 23 8 0 1.797237 -1.144100 -0.083259 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533752 0.9990560 0.9274388 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 649.1444098263 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= 1.09D-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= 1.000000 0.000027 -0.000008 -0.000008 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586538 A.U. after 7 cycles NFock= 7 Conv=0.45D-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 0.000000509 -0.000000345 -0.000000470 2 6 -0.000000179 0.000000156 -0.000000999 3 6 -0.000000206 0.000000681 0.000000526 4 6 -0.000000422 0.000000124 -0.000000820 5 6 0.000001307 0.000000071 -0.000001523 6 6 -0.000000816 -0.000000343 -0.000000281 7 1 -0.000001124 0.000000150 -0.000000126 8 1 -0.000001309 0.000000015 -0.000000030 9 1 -0.000000602 0.000000048 0.000000605 10 1 0.000001467 -0.000000354 -0.000001106 11 1 0.000000241 0.000000097 -0.000001232 12 1 -0.000000289 -0.000000149 -0.000000550 13 1 0.000000559 -0.000000126 -0.000000844 14 1 0.000000303 0.000000325 -0.000002074 15 6 0.000000547 -0.000030462 -0.000001150 16 6 0.000006786 -0.000002978 0.000001158 17 6 -0.000000825 -0.000003228 -0.000004435 18 1 0.000000465 0.000003191 0.000001916 19 1 0.000000798 -0.000001964 -0.000000707 20 1 0.000001022 -0.000000846 0.000000444 21 1 -0.000000360 -0.000005622 0.000001535 22 8 -0.000015024 0.000020456 0.000006339 23 8 0.000007150 0.000021102 0.000003824 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030462 RMS 0.000005761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019141 RMS 0.000002497 Search for a saddle point. Step number 14 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 5 6 7 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03869 0.00061 0.00151 0.00342 0.00523 Eigenvalues --- 0.01346 0.01442 0.01497 0.01603 0.02302 Eigenvalues --- 0.02442 0.02551 0.02800 0.03211 0.03515 Eigenvalues --- 0.03628 0.04078 0.04361 0.04658 0.05156 Eigenvalues --- 0.05194 0.05462 0.06871 0.07208 0.07487 Eigenvalues --- 0.07508 0.07961 0.08524 0.09157 0.09529 Eigenvalues --- 0.09751 0.10215 0.10659 0.11023 0.11804 Eigenvalues --- 0.11868 0.12679 0.14572 0.18607 0.18932 Eigenvalues --- 0.23192 0.25509 0.25884 0.25895 0.28658 Eigenvalues --- 0.29277 0.29885 0.30411 0.31512 0.31913 Eigenvalues --- 0.31967 0.32772 0.33986 0.35264 0.35275 Eigenvalues --- 0.35974 0.36067 0.37398 0.38793 0.39114 Eigenvalues --- 0.41577 0.41616 0.43841 Eigenvectors required to have negative eigenvalues: R16 R8 D75 D73 D82 1 -0.56188 -0.56122 0.17571 -0.17351 -0.15699 D79 R21 D5 D11 D17 1 0.15491 0.12322 -0.11816 0.11709 -0.11217 RFO step: Lambda0=9.837124171D-12 Lambda=-1.20872183D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016266 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66723 0.00000 0.00000 0.00000 0.00000 2.66723 R2 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 2.61307 0.00000 0.00000 0.00000 0.00000 2.61306 R5 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R6 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R7 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R8 4.34822 0.00000 0.00000 0.00006 0.00006 4.34828 R9 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R10 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R11 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R12 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R13 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R14 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R15 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R16 4.34850 0.00000 0.00000 -0.00011 -0.00011 4.34839 R17 2.06656 0.00000 0.00000 -0.00001 -0.00001 2.06655 R18 2.08725 0.00000 0.00000 0.00001 0.00001 2.08725 R19 2.68432 0.00002 0.00000 0.00008 0.00008 2.68440 R20 2.68450 -0.00002 0.00000 -0.00011 -0.00011 2.68440 R21 2.61424 0.00000 0.00000 0.00001 0.00001 2.61425 R22 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R23 2.63212 0.00000 0.00000 0.00000 0.00000 2.63212 R24 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R25 2.63209 0.00000 0.00000 0.00003 0.00003 2.63212 A1 2.06894 0.00000 0.00000 -0.00001 -0.00001 2.06894 A2 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A3 2.09667 0.00000 0.00000 0.00001 0.00001 2.09668 A4 2.06892 0.00000 0.00000 0.00001 0.00001 2.06893 A5 2.09025 0.00000 0.00000 0.00000 0.00000 2.09024 A6 2.09669 0.00000 0.00000 -0.00001 -0.00001 2.09668 A7 2.10604 0.00000 0.00000 0.00003 0.00003 2.10607 A8 2.07696 0.00000 0.00000 -0.00001 -0.00001 2.07695 A9 1.69855 0.00000 0.00000 -0.00004 -0.00004 1.69851 A10 2.02368 0.00000 0.00000 0.00000 0.00000 2.02368 A11 1.64397 0.00000 0.00000 -0.00003 -0.00003 1.64394 A12 1.73622 0.00000 0.00000 0.00002 0.00002 1.73625 A13 1.96918 0.00000 0.00000 0.00000 0.00000 1.96917 A14 1.92275 0.00000 0.00000 -0.00001 -0.00001 1.92274 A15 1.88595 0.00000 0.00000 0.00002 0.00002 1.88597 A16 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A17 1.90562 0.00000 0.00000 0.00001 0.00001 1.90562 A18 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A19 1.96917 0.00000 0.00000 0.00001 0.00001 1.96918 A20 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A21 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A22 1.88598 0.00000 0.00000 -0.00002 -0.00002 1.88597 A23 1.92274 0.00000 0.00000 0.00001 0.00001 1.92274 A24 1.83824 0.00000 0.00000 0.00001 0.00001 1.83825 A25 2.10609 0.00000 0.00000 -0.00002 -0.00002 2.10607 A26 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A27 1.69850 0.00000 0.00000 -0.00001 -0.00001 1.69849 A28 2.02369 0.00000 0.00000 0.00000 0.00000 2.02369 A29 1.64387 0.00000 0.00000 0.00005 0.00005 1.64393 A30 1.73627 0.00000 0.00000 -0.00001 -0.00001 1.73627 A31 1.93002 0.00000 0.00000 0.00003 0.00003 1.93004 A32 1.91225 0.00000 0.00000 -0.00005 -0.00005 1.91220 A33 1.91215 0.00000 0.00000 0.00005 0.00005 1.91220 A34 1.91794 0.00001 0.00000 0.00001 0.00001 1.91795 A35 1.91796 0.00000 0.00000 -0.00001 -0.00001 1.91795 A36 1.87264 0.00000 0.00000 -0.00003 -0.00003 1.87261 A37 1.86842 0.00000 0.00000 -0.00003 -0.00003 1.86839 A38 1.54605 0.00000 0.00000 -0.00001 -0.00001 1.54604 A39 1.78490 0.00000 0.00000 -0.00005 -0.00005 1.78485 A40 2.22090 0.00000 0.00000 -0.00001 -0.00001 2.22089 A41 1.90155 0.00000 0.00000 0.00001 0.00001 1.90156 A42 2.03259 0.00000 0.00000 0.00005 0.00005 2.03263 A43 1.86834 0.00000 0.00000 0.00003 0.00003 1.86837 A44 1.54599 0.00000 0.00000 0.00005 0.00005 1.54604 A45 1.78492 0.00000 0.00000 -0.00007 -0.00007 1.78485 A46 2.22088 0.00000 0.00000 0.00002 0.00002 2.22089 A47 1.90161 0.00000 0.00000 -0.00005 -0.00005 1.90156 A48 2.03261 0.00000 0.00000 0.00002 0.00002 2.03264 A49 1.84733 -0.00001 0.00000 -0.00011 -0.00011 1.84722 A50 1.84725 0.00001 0.00000 -0.00004 -0.00004 1.84722 D1 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D2 -2.89297 0.00000 0.00000 -0.00002 -0.00002 -2.89299 D3 2.89301 0.00000 0.00000 -0.00002 -0.00002 2.89298 D4 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D5 -0.58094 0.00000 0.00000 -0.00002 -0.00002 -0.58096 D6 2.98721 0.00000 0.00000 0.00002 0.00002 2.98724 D7 1.15230 0.00000 0.00000 0.00004 0.00004 1.15233 D8 2.81019 0.00000 0.00000 -0.00001 -0.00001 2.81018 D9 0.09516 0.00000 0.00000 0.00003 0.00003 0.09519 D10 -1.73975 0.00000 0.00000 0.00004 0.00004 -1.73971 D11 0.58102 0.00000 0.00000 -0.00005 -0.00005 0.58097 D12 -2.98725 0.00000 0.00000 0.00001 0.00001 -2.98724 D13 -1.15236 0.00000 0.00000 0.00001 0.00001 -1.15235 D14 -2.81013 0.00000 0.00000 -0.00005 -0.00005 -2.81018 D15 -0.09521 0.00000 0.00000 0.00001 0.00001 -0.09520 D16 1.73968 0.00000 0.00000 0.00001 0.00001 1.73969 D17 -0.55065 0.00000 0.00000 0.00016 0.00016 -0.55048 D18 -2.72561 0.00000 0.00000 0.00018 0.00018 -2.72543 D19 1.55790 0.00000 0.00000 0.00018 0.00018 1.55808 D20 3.00523 0.00000 0.00000 0.00011 0.00011 3.00534 D21 0.83027 0.00000 0.00000 0.00012 0.00012 0.83039 D22 -1.16941 0.00000 0.00000 0.00013 0.00013 -1.16928 D23 1.21334 0.00000 0.00000 0.00010 0.00010 1.21344 D24 -0.96163 0.00000 0.00000 0.00011 0.00011 -0.96151 D25 -2.96130 0.00000 0.00000 0.00012 0.00012 -2.96118 D26 0.99646 0.00000 0.00000 0.00005 0.00005 0.99650 D27 -3.03990 0.00000 0.00000 0.00002 0.00002 -3.03988 D28 -1.00153 0.00000 0.00000 0.00006 0.00006 -1.00147 D29 -1.12710 0.00000 0.00000 0.00003 0.00003 -1.12707 D30 1.11973 0.00000 0.00000 0.00001 0.00001 1.11974 D31 -3.12509 0.00000 0.00000 0.00005 0.00005 -3.12504 D32 3.11062 0.00000 0.00000 0.00003 0.00003 3.11065 D33 -0.92574 0.00000 0.00000 0.00001 0.00001 -0.92573 D34 1.11263 0.00000 0.00000 0.00005 0.00005 1.11268 D35 0.00019 0.00000 0.00000 -0.00019 -0.00019 0.00000 D36 2.09752 0.00000 0.00000 -0.00021 -0.00021 2.09732 D37 -2.16712 0.00000 0.00000 -0.00020 -0.00020 -2.16732 D38 2.16753 0.00000 0.00000 -0.00021 -0.00021 2.16732 D39 -2.01833 0.00000 0.00000 -0.00023 -0.00023 -2.01855 D40 0.00022 0.00000 0.00000 -0.00022 -0.00022 0.00000 D41 -2.09710 0.00000 0.00000 -0.00021 -0.00021 -2.09732 D42 0.00023 0.00000 0.00000 -0.00023 -0.00023 0.00000 D43 2.01877 0.00000 0.00000 -0.00022 -0.00022 2.01855 D44 0.55034 0.00000 0.00000 0.00013 0.00013 0.55048 D45 -3.00542 0.00000 0.00000 0.00009 0.00009 -3.00533 D46 -1.21353 0.00000 0.00000 0.00011 0.00011 -1.21341 D47 -1.55823 0.00000 0.00000 0.00014 0.00014 -1.55808 D48 1.16919 0.00000 0.00000 0.00010 0.00010 1.16929 D49 2.96109 0.00000 0.00000 0.00012 0.00012 2.96121 D50 2.72529 0.00000 0.00000 0.00014 0.00014 2.72543 D51 -0.83048 0.00000 0.00000 0.00010 0.00010 -0.83038 D52 0.96142 0.00000 0.00000 0.00012 0.00012 0.96154 D53 -0.99654 0.00000 0.00000 0.00003 0.00003 -0.99651 D54 3.03988 0.00000 0.00000 -0.00002 -0.00002 3.03987 D55 1.00150 0.00000 0.00000 -0.00005 -0.00005 1.00145 D56 1.12704 0.00000 0.00000 0.00002 0.00002 1.12706 D57 -1.11973 0.00000 0.00000 -0.00002 -0.00002 -1.11975 D58 3.12507 0.00000 0.00000 -0.00005 -0.00005 3.12502 D59 -3.11069 0.00000 0.00000 0.00003 0.00003 -3.11066 D60 0.92573 0.00000 0.00000 -0.00001 -0.00001 0.92572 D61 -1.11265 0.00000 0.00000 -0.00004 -0.00004 -1.11270 D62 -2.37539 0.00000 0.00000 -0.00061 -0.00061 -2.37600 D63 1.78390 0.00000 0.00000 -0.00061 -0.00061 1.78329 D64 -0.30081 0.00000 0.00000 -0.00059 -0.00059 -0.30140 D65 2.37547 0.00000 0.00000 0.00053 0.00053 2.37600 D66 -1.78388 0.00000 0.00000 0.00059 0.00059 -1.78329 D67 0.30082 0.00000 0.00000 0.00058 0.00058 0.30140 D68 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D69 1.77278 0.00000 0.00000 0.00005 0.00005 1.77283 D70 -1.91800 0.00000 0.00000 0.00004 0.00004 -1.91796 D71 -1.77284 0.00000 0.00000 0.00000 0.00000 -1.77284 D72 -0.00011 0.00000 0.00000 0.00010 0.00010 -0.00002 D73 2.59230 0.00000 0.00000 0.00009 0.00009 2.59239 D74 1.91808 0.00000 0.00000 -0.00011 -0.00011 1.91797 D75 -2.59238 0.00000 0.00000 -0.00002 -0.00002 -2.59240 D76 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D77 2.16032 0.00000 0.00000 0.00032 0.00032 2.16064 D78 0.18677 0.00000 0.00000 0.00037 0.00037 0.18714 D79 -2.47205 0.00000 0.00000 0.00029 0.00029 -2.47176 D80 -2.16030 0.00000 0.00000 -0.00033 -0.00033 -2.16063 D81 -0.18680 0.00000 0.00000 -0.00035 -0.00035 -0.18715 D82 2.47212 0.00000 0.00000 -0.00035 -0.00035 2.47177 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001017 0.001800 YES RMS Displacement 0.000163 0.001200 YES Predicted change in Energy=-6.038714D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4114 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3828 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3828 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0871 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5146 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0889 -DE/DX = 0.0 ! ! R8 R(3,16) 2.301 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5577 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0983 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0987 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5146 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0987 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0983 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0889 -DE/DX = 0.0 ! ! R16 R(6,17) 2.3011 -DE/DX = 0.0 ! ! R17 R(15,18) 1.0936 -DE/DX = 0.0 ! ! R18 R(15,21) 1.1045 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4205 -DE/DX = 0.0 ! ! R20 R(15,23) 1.4206 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3834 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0814 -DE/DX = 0.0 ! ! R23 R(16,22) 1.3929 -DE/DX = 0.0 ! ! R24 R(17,20) 1.0814 -DE/DX = 0.0 ! ! R25 R(17,23) 1.3928 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.5418 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.762 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.1305 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.5404 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.7623 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.1314 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.6672 -DE/DX = 0.0 ! ! A8 A(2,3,9) 119.001 -DE/DX = 0.0 ! ! A9 A(2,3,16) 97.3198 -DE/DX = 0.0 ! ! A10 A(4,3,9) 115.9485 -DE/DX = 0.0 ! ! A11 A(4,3,16) 94.1925 -DE/DX = 0.0 ! ! A12 A(9,3,16) 99.4782 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.8256 -DE/DX = 0.0 ! ! A14 A(3,4,10) 110.1654 -DE/DX = 0.0 ! ! A15 A(3,4,14) 108.0572 -DE/DX = 0.0 ! ! A16 A(5,4,10) 110.963 -DE/DX = 0.0 ! ! A17 A(5,4,14) 109.1838 -DE/DX = 0.0 ! ! A18 A(10,4,14) 105.324 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.8251 -DE/DX = 0.0 ! ! A20 A(4,5,11) 109.1841 -DE/DX = 0.0 ! ! A21 A(4,5,13) 110.9629 -DE/DX = 0.0 ! ! A22 A(6,5,11) 108.0589 -DE/DX = 0.0 ! ! A23 A(6,5,13) 110.1646 -DE/DX = 0.0 ! ! A24 A(11,5,13) 105.3234 -DE/DX = 0.0 ! ! A25 A(1,6,5) 120.6698 -DE/DX = 0.0 ! ! A26 A(1,6,12) 119.0006 -DE/DX = 0.0 ! ! A27 A(1,6,17) 97.3167 -DE/DX = 0.0 ! ! A28 A(5,6,12) 115.9487 -DE/DX = 0.0 ! ! A29 A(5,6,17) 94.1869 -DE/DX = 0.0 ! ! A30 A(12,6,17) 99.4811 -DE/DX = 0.0 ! ! A31 A(18,15,21) 110.582 -DE/DX = 0.0 ! ! A32 A(18,15,22) 109.5639 -DE/DX = 0.0 ! ! A33 A(18,15,23) 109.5581 -DE/DX = 0.0 ! ! A34 A(21,15,22) 109.8899 -DE/DX = 0.0 ! ! A35 A(21,15,23) 109.8908 -DE/DX = 0.0 ! ! A36 A(22,15,23) 107.2942 -DE/DX = 0.0 ! ! A37 A(3,16,17) 107.0526 -DE/DX = 0.0 ! ! A38 A(3,16,19) 88.5822 -DE/DX = 0.0 ! ! A39 A(3,16,22) 102.2671 -DE/DX = 0.0 ! ! A40 A(17,16,19) 127.2481 -DE/DX = 0.0 ! ! A41 A(17,16,22) 108.9505 -DE/DX = 0.0 ! ! A42 A(19,16,22) 116.4586 -DE/DX = 0.0 ! ! A43 A(6,17,16) 107.0479 -DE/DX = 0.0 ! ! A44 A(6,17,20) 88.5786 -DE/DX = 0.0 ! ! A45 A(6,17,23) 102.2687 -DE/DX = 0.0 ! ! A46 A(16,17,20) 127.2469 -DE/DX = 0.0 ! ! A47 A(16,17,23) 108.954 -DE/DX = 0.0 ! ! A48 A(20,17,23) 116.4601 -DE/DX = 0.0 ! ! A49 A(15,22,16) 105.8441 -DE/DX = 0.0 ! ! A50 A(15,23,17) 105.8398 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0007 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -165.7548 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 165.7571 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0015 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -33.2854 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 171.1546 -DE/DX = 0.0 ! ! D7 D(2,1,6,17) 66.0218 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) 161.0122 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) 5.4523 -DE/DX = 0.0 ! ! D10 D(7,1,6,17) -99.6806 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 33.29 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) -171.1566 -DE/DX = 0.0 ! ! D13 D(1,2,3,16) -66.0251 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -161.0086 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -5.4551 -DE/DX = 0.0 ! ! D16 D(8,2,3,16) 99.6763 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -31.5497 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) -156.1659 -DE/DX = 0.0 ! ! D19 D(2,3,4,14) 89.2612 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) 172.1869 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) 47.5707 -DE/DX = 0.0 ! ! D22 D(9,3,4,14) -67.0022 -DE/DX = 0.0 ! ! D23 D(16,3,4,5) 69.5191 -DE/DX = 0.0 ! ! D24 D(16,3,4,10) -55.0971 -DE/DX = 0.0 ! ! D25 D(16,3,4,14) -169.67 -DE/DX = 0.0 ! ! D26 D(2,3,16,17) 57.0929 -DE/DX = 0.0 ! ! D27 D(2,3,16,19) -174.1733 -DE/DX = 0.0 ! ! D28 D(2,3,16,22) -57.3834 -DE/DX = 0.0 ! ! D29 D(4,3,16,17) -64.5778 -DE/DX = 0.0 ! ! D30 D(4,3,16,19) 64.1559 -DE/DX = 0.0 ! ! D31 D(4,3,16,22) -179.0542 -DE/DX = 0.0 ! ! D32 D(9,3,16,17) 178.2254 -DE/DX = 0.0 ! ! D33 D(9,3,16,19) -53.0408 -DE/DX = 0.0 ! ! D34 D(9,3,16,22) 63.7491 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 0.0109 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 120.1792 -DE/DX = 0.0 ! ! D37 D(3,4,5,13) -124.1668 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) 124.1902 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) -115.6416 -DE/DX = 0.0 ! ! D40 D(10,4,5,13) 0.0124 -DE/DX = 0.0 ! ! D41 D(14,4,5,6) -120.1552 -DE/DX = 0.0 ! ! D42 D(14,4,5,11) 0.013 -DE/DX = 0.0 ! ! D43 D(14,4,5,13) 115.667 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) 31.5323 -DE/DX = 0.0 ! ! D45 D(4,5,6,12) -172.1981 -DE/DX = 0.0 ! ! D46 D(4,5,6,17) -69.5299 -DE/DX = 0.0 ! ! D47 D(11,5,6,1) -89.2798 -DE/DX = 0.0 ! ! D48 D(11,5,6,12) 66.9897 -DE/DX = 0.0 ! ! D49 D(11,5,6,17) 169.6579 -DE/DX = 0.0 ! ! D50 D(13,5,6,1) 156.1475 -DE/DX = 0.0 ! ! D51 D(13,5,6,12) -47.5829 -DE/DX = 0.0 ! ! D52 D(13,5,6,17) 55.0853 -DE/DX = 0.0 ! ! D53 D(1,6,17,16) -57.0974 -DE/DX = 0.0 ! ! D54 D(1,6,17,20) 174.1724 -DE/DX = 0.0 ! ! D55 D(1,6,17,23) 57.3817 -DE/DX = 0.0 ! ! D56 D(5,6,17,16) 64.5745 -DE/DX = 0.0 ! ! D57 D(5,6,17,20) -64.1557 -DE/DX = 0.0 ! ! D58 D(5,6,17,23) 179.0536 -DE/DX = 0.0 ! ! D59 D(12,6,17,16) -178.2293 -DE/DX = 0.0 ! ! D60 D(12,6,17,20) 53.0405 -DE/DX = 0.0 ! ! D61 D(12,6,17,23) -63.7502 -DE/DX = 0.0 ! ! D62 D(18,15,22,16) -136.0998 -DE/DX = 0.0 ! ! D63 D(21,15,22,16) 102.21 -DE/DX = 0.0 ! ! D64 D(23,15,22,16) -17.2351 -DE/DX = 0.0 ! ! D65 D(18,15,23,17) 136.1042 -DE/DX = 0.0 ! ! D66 D(21,15,23,17) -102.2088 -DE/DX = 0.0 ! ! D67 D(22,15,23,17) 17.2358 -DE/DX = 0.0 ! ! D68 D(3,16,17,6) 0.003 -DE/DX = 0.0 ! ! D69 D(3,16,17,20) 101.5726 -DE/DX = 0.0 ! ! D70 D(3,16,17,23) -109.8931 -DE/DX = 0.0 ! ! D71 D(19,16,17,6) -101.576 -DE/DX = 0.0 ! ! D72 D(19,16,17,20) -0.0064 -DE/DX = 0.0 ! ! D73 D(19,16,17,23) 148.5279 -DE/DX = 0.0 ! ! D74 D(22,16,17,6) 109.898 -DE/DX = 0.0 ! ! D75 D(22,16,17,20) -148.5324 -DE/DX = 0.0 ! ! D76 D(22,16,17,23) 0.0019 -DE/DX = 0.0 ! ! D77 D(3,16,22,15) 123.7774 -DE/DX = 0.0 ! ! D78 D(17,16,22,15) 10.701 -DE/DX = 0.0 ! ! D79 D(19,16,22,15) -141.6381 -DE/DX = 0.0 ! ! D80 D(6,17,23,15) -123.7761 -DE/DX = 0.0 ! ! D81 D(16,17,23,15) -10.703 -DE/DX = 0.0 ! ! D82 D(20,17,23,15) 141.6423 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.785363 -0.706781 1.528539 2 6 0 -0.784824 0.704654 1.529725 3 6 0 -1.107261 1.366421 0.359185 4 6 0 -2.115371 0.780040 -0.607242 5 6 0 -2.115850 -0.777621 -0.608654 6 6 0 -1.108284 -1.366360 0.356903 7 1 0 -0.318753 -1.247273 2.348223 8 1 0 -0.317781 1.243414 2.350302 9 1 0 -0.969457 2.445358 0.307543 10 1 0 -1.944193 1.173844 -1.618145 11 1 0 -3.113268 -1.138619 -0.322241 12 1 0 -0.971263 -2.445309 0.303471 13 1 0 -1.944695 -1.169697 -1.620234 14 1 0 -3.112503 1.141126 -0.319947 15 6 0 2.578678 -0.000950 0.173768 16 6 0 0.716769 0.692164 -0.870771 17 6 0 0.716368 -0.691231 -0.871935 18 1 0 2.876484 -0.001974 1.226011 19 1 0 0.388955 1.347466 -1.666100 20 1 0 0.388079 -1.344984 -1.668340 21 1 0 3.467878 -0.000657 -0.481438 22 8 0 1.780938 1.143534 -0.093684 23 8 0 1.780212 -1.144600 -0.095600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411435 0.000000 3 C 2.401910 1.382775 0.000000 4 C 2.922519 2.518465 1.514631 0.000000 5 C 2.518493 2.922573 2.559468 1.557662 0.000000 6 C 1.382770 2.401924 2.732782 2.559459 1.514630 7 H 1.087079 2.167298 3.377783 4.009066 3.491884 8 H 2.167300 1.087078 2.145451 3.491864 4.009122 9 H 3.385365 2.134916 1.088927 2.218836 3.541360 10 H 3.844639 3.387235 2.155777 1.098320 2.203804 11 H 3.005164 3.499869 3.280797 2.181347 1.098724 12 H 2.134908 3.385370 3.814563 3.541364 2.218837 13 H 3.387198 3.844572 3.324347 2.203805 1.098322 14 H 3.499606 3.004976 2.129078 1.098724 2.181344 15 C 3.694641 3.694542 3.935763 4.822241 4.822239 16 C 3.157552 2.831488 2.300979 2.845731 3.201985 17 C 2.831556 3.157538 3.012509 3.202100 2.845740 18 H 3.741310 3.741222 4.300479 5.375033 5.375037 19 H 3.975509 3.464717 2.518095 2.777552 3.450831 20 H 3.464723 3.975468 3.701165 3.450930 2.777499 21 H 4.756961 4.756860 4.848448 5.638970 5.638961 22 O 3.555442 3.067769 2.931972 3.946782 4.375041 23 O 3.067847 3.555395 3.853512 4.375109 3.946796 6 7 8 9 10 6 C 0.000000 7 H 2.145437 0.000000 8 H 3.377789 2.490689 0.000000 9 H 3.814565 4.268878 2.458091 0.000000 10 H 3.324484 4.923001 4.289362 2.505022 0.000000 11 H 2.129098 3.866846 4.542171 4.223440 2.897169 12 H 1.088927 2.458062 4.268869 4.890669 4.211588 13 H 2.155766 4.289331 4.922917 4.211417 2.343541 14 H 3.280626 4.541875 3.866673 2.586003 1.746808 15 C 3.935934 3.831016 3.830824 4.311795 5.004743 16 C 3.012561 3.898159 3.427752 2.702864 2.805584 17 C 2.301130 3.427839 3.898093 3.751181 3.333754 18 H 4.300614 3.608278 3.608095 4.650191 5.719327 19 H 3.701232 4.832009 4.079435 2.635511 2.340090 20 H 2.518168 4.079453 4.831928 4.484831 3.433149 21 H 4.848632 4.888723 4.888525 5.127906 5.653501 22 O 3.853596 4.010931 3.222990 3.069267 4.025108 23 O 2.932123 3.223114 4.010813 4.539934 4.643761 11 12 13 14 15 11 H 0.000000 12 H 2.585950 0.000000 13 H 1.746801 2.505075 0.000000 14 H 2.279746 4.223278 2.897314 0.000000 15 C 5.825681 4.312053 5.004529 5.825601 0.000000 16 C 4.280401 3.751271 3.333408 3.894650 2.244587 17 C 3.894667 2.703048 2.805376 4.280476 2.244589 18 H 6.290165 4.650390 5.719130 6.290042 1.093575 19 H 4.500237 4.484924 3.432802 3.756982 3.161997 20 H 3.756861 2.635634 2.339845 4.500332 3.162042 21 H 6.680703 5.128195 5.653270 6.680656 1.104524 22 O 5.404970 4.540059 4.643460 4.898669 1.420479 23 O 4.898729 3.069482 4.024931 5.404955 1.420578 16 17 18 19 20 16 C 0.000000 17 C 1.383395 0.000000 18 H 3.089125 3.089103 0.000000 19 H 1.081403 2.212279 4.046369 0.000000 20 H 2.212267 1.081401 4.046369 2.692451 0.000000 21 H 2.863596 2.863598 1.806967 3.563795 3.563863 22 O 1.392858 2.259501 2.062524 2.109905 3.257655 23 O 2.259536 1.392841 2.062538 3.257677 2.109905 21 22 23 21 H 0.000000 22 O 2.074920 0.000000 23 O 2.075017 2.288134 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 -0.813688 -0.705729 1.466769 2 6 0 -0.813595 0.705707 1.466774 3 6 0 -1.102752 1.366389 0.286963 4 6 0 -2.082752 0.778879 -0.707290 5 6 0 -2.082736 -0.778782 -0.707394 6 6 0 -1.102912 -1.366393 0.286970 7 1 0 -0.370458 -1.245386 2.299870 8 1 0 -0.370273 1.245303 2.299864 9 1 0 -0.963847 2.445326 0.238353 10 1 0 -1.882963 1.171889 -1.713240 11 1 0 -3.087803 -1.139855 -0.449203 12 1 0 -0.964109 -2.445343 0.238378 13 1 0 -1.882721 -1.171653 -1.713356 14 1 0 -3.087769 1.139892 -0.448820 15 6 0 2.587372 0.000028 0.207774 16 6 0 0.755771 0.691677 -0.889965 17 6 0 0.755806 -0.691718 -0.889967 18 1 0 2.855085 -0.000020 1.268074 19 1 0 0.450553 1.346207 -1.694864 20 1 0 0.450528 -1.346244 -1.694845 21 1 0 3.494876 0.000052 -0.421837 22 8 0 1.797240 1.144035 -0.083263 23 8 0 1.797237 -1.144100 -0.083259 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533752 0.9990560 0.9274388 ********************************************************************** 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 -- -19.16816 -19.16815 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00641 -0.83058 -0.76111 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60786 -0.60674 Alpha occ. eigenvalues -- -0.58529 -0.52881 -0.50066 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45310 -0.45144 -0.43987 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38849 -0.37954 -0.36267 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32853 -0.32252 -0.31725 -0.27466 -0.19648 Alpha occ. eigenvalues -- -0.19050 Alpha virt. eigenvalues -- -0.00462 0.01544 0.08100 0.10931 0.11267 Alpha virt. eigenvalues -- 0.11964 0.13058 0.13384 0.14565 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17166 0.17519 0.18002 0.19724 Alpha virt. eigenvalues -- 0.20300 0.21249 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32868 0.37584 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50573 0.53041 Alpha virt. eigenvalues -- 0.53408 0.54682 0.57018 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62644 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69179 0.72548 0.73815 0.74714 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81305 0.82473 0.83568 Alpha virt. eigenvalues -- 0.84780 0.84912 0.85909 0.86660 0.88227 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89724 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95054 0.96228 0.97336 0.98562 1.01138 Alpha virt. eigenvalues -- 1.05342 1.07607 1.12047 1.12965 1.14031 Alpha virt. eigenvalues -- 1.14808 1.19962 1.20298 1.25151 1.28996 Alpha virt. eigenvalues -- 1.31436 1.32930 1.39994 1.41504 1.44141 Alpha virt. eigenvalues -- 1.46298 1.48674 1.53315 1.56378 1.58418 Alpha virt. eigenvalues -- 1.62901 1.64399 1.67992 1.73240 1.74686 Alpha virt. eigenvalues -- 1.75981 1.79212 1.85799 1.87092 1.89378 Alpha virt. eigenvalues -- 1.89864 1.94417 1.96128 1.96313 1.98887 Alpha virt. eigenvalues -- 2.01311 2.01545 2.02325 2.05920 2.07781 Alpha virt. eigenvalues -- 2.09881 2.11357 2.18130 2.18380 2.23782 Alpha virt. eigenvalues -- 2.26188 2.27814 2.27960 2.31627 2.31861 Alpha virt. eigenvalues -- 2.37238 2.41459 2.44860 2.45988 2.46408 Alpha virt. eigenvalues -- 2.48233 2.51088 2.55047 2.59078 2.63366 Alpha virt. eigenvalues -- 2.64873 2.67413 2.69191 2.70150 2.75473 Alpha virt. eigenvalues -- 2.76766 2.80344 2.88866 2.89670 2.94339 Alpha virt. eigenvalues -- 3.13275 3.13759 4.01195 4.12428 4.12773 Alpha virt. eigenvalues -- 4.22314 4.28833 4.36076 4.37990 4.44862 Alpha virt. eigenvalues -- 4.50901 4.60325 4.87094 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16816 -19.16815 -10.28602 -10.23738 -10.23677 1 1 C 1S 0.00003 0.00001 -0.00001 -0.00016 -0.00014 2 2S 0.00008 0.00000 -0.00003 -0.00021 -0.00032 3 2PX 0.00006 0.00003 -0.00004 -0.00009 -0.00005 4 2PY -0.00001 -0.00001 -0.00001 -0.00005 0.00002 5 2PZ -0.00002 -0.00002 -0.00004 0.00014 0.00014 6 3S -0.00096 0.00008 0.00056 0.00021 0.00042 7 3PX -0.00010 -0.00001 0.00004 0.00015 0.00041 8 3PY -0.00029 0.00002 -0.00012 0.00018 0.00110 9 3PZ 0.00033 0.00003 -0.00013 -0.00010 0.00054 10 4XX 0.00008 0.00003 -0.00003 -0.00015 -0.00015 11 4YY 0.00005 0.00003 -0.00001 -0.00013 -0.00013 12 4ZZ 0.00003 0.00001 0.00000 -0.00014 -0.00013 13 4XY -0.00001 0.00001 -0.00001 0.00004 0.00008 14 4XZ -0.00001 -0.00001 0.00002 -0.00003 -0.00002 15 4YZ 0.00001 0.00000 0.00000 0.00004 -0.00001 16 2 C 1S -0.00002 0.00002 -0.00001 -0.00016 0.00014 17 2S -0.00008 0.00003 -0.00003 -0.00021 0.00032 18 2PX -0.00004 0.00005 -0.00004 -0.00009 0.00005 19 2PY -0.00001 0.00001 0.00001 0.00005 0.00003 20 2PZ 0.00001 -0.00002 -0.00004 0.00014 -0.00014 21 3S 0.00093 -0.00027 0.00056 0.00021 -0.00042 22 3PX 0.00009 -0.00004 0.00004 0.00015 -0.00041 23 3PY -0.00028 0.00008 0.00012 -0.00018 0.00110 24 3PZ -0.00030 0.00015 -0.00013 -0.00010 -0.00054 25 4XX -0.00007 0.00006 -0.00003 -0.00015 0.00015 26 4YY -0.00004 0.00004 -0.00001 -0.00013 0.00013 27 4ZZ -0.00003 0.00003 0.00000 -0.00014 0.00013 28 4XY -0.00002 0.00000 0.00001 -0.00004 0.00008 29 4XZ 0.00001 -0.00001 0.00002 -0.00003 0.00002 30 4YZ 0.00001 0.00000 0.00000 -0.00004 -0.00001 31 3 C 1S 0.00001 -0.00002 0.00003 -0.00009 0.00025 32 2S 0.00008 -0.00011 0.00008 -0.00040 0.00093 33 2PX -0.00002 0.00005 0.00004 -0.00006 0.00005 34 2PY 0.00001 0.00001 -0.00004 0.00007 -0.00013 35 2PZ -0.00001 0.00003 0.00002 -0.00002 0.00005 36 3S -0.00076 0.00071 -0.00054 0.00143 -0.00417 37 3PX 0.00001 -0.00015 -0.00018 0.00078 -0.00116 38 3PY 0.00033 -0.00027 0.00038 -0.00028 0.00133 39 3PZ 0.00009 -0.00031 -0.00029 -0.00005 -0.00027 40 4XX -0.00003 0.00002 0.00004 -0.00002 0.00012 41 4YY 0.00000 -0.00001 0.00003 -0.00018 0.00028 42 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 43 4XY 0.00000 0.00001 0.00002 -0.00008 0.00014 44 4XZ -0.00001 0.00001 -0.00002 -0.00008 0.00009 45 4YZ 0.00000 0.00002 0.00002 0.00000 -0.00001 46 4 C 1S -0.00002 0.00002 -0.00002 -0.00007 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177 2PX 0.00000 0.61894 178 2PY 0.00000 0.00000 0.66747 179 2PZ 0.00000 0.00000 0.00000 0.74388 180 3S 0.45391 0.00000 0.00000 0.00000 0.76067 181 3PX 0.00000 0.18663 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.21361 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.24767 0.00000 184 4XX -0.00044 0.00000 0.00000 0.00000 -0.00047 185 4YY -0.00460 0.00000 0.00000 0.00000 -0.01246 186 4ZZ -0.00427 0.00000 0.00000 0.00000 -0.00754 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 182 183 184 185 181 3PX 0.23558 182 3PY 0.00000 0.27448 183 3PZ 0.00000 0.00000 0.33562 184 4XX 0.00000 0.00000 0.00000 0.00074 185 4YY 0.00000 0.00000 0.00000 -0.00009 0.00293 186 4ZZ 0.00000 0.00000 0.00000 0.00001 -0.00010 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 187 188 189 186 4ZZ 0.00115 187 4XY 0.00000 0.00154 188 4XZ 0.00000 0.00000 0.00055 189 4YZ 0.00000 0.00000 0.00000 0.00156 Gross orbital populations: 1 1 1 C 1S 1.99196 2 2S 0.70787 3 2PX 0.60696 4 2PY 0.74878 5 2PZ 0.72129 6 3S 0.49776 7 3PX 0.40282 8 3PY 0.20002 9 3PZ 0.21533 10 4XX -0.01975 11 4YY 0.00166 12 4ZZ 0.00312 13 4XY 0.00646 14 4XZ 0.00532 15 4YZ 0.01200 16 2 C 1S 1.99196 17 2S 0.70787 18 2PX 0.60697 19 2PY 0.74878 20 2PZ 0.72128 21 3S 0.49776 22 3PX 0.40282 23 3PY 0.20002 24 3PZ 0.21532 25 4XX -0.01975 26 4YY 0.00166 27 4ZZ 0.00312 28 4XY 0.00646 29 4XZ 0.00532 30 4YZ 0.01200 31 3 C 1S 1.99262 32 2S 0.70375 33 2PX 0.60227 34 2PY 0.72573 35 2PZ 0.69717 36 3S 0.58679 37 3PX 0.33969 38 3PY 0.24543 39 3PZ 0.24619 40 4XX -0.01606 41 4YY 0.01166 42 4ZZ -0.00554 43 4XY 0.00345 44 4XZ 0.00783 45 4YZ 0.00693 46 4 C 1S 1.99218 47 2S 0.68146 48 2PX 0.70886 49 2PY 0.68425 50 2PZ 0.71024 51 3S 0.58576 52 3PX 0.31162 53 3PY 0.27242 54 3PZ 0.30475 55 4XX 0.00442 56 4YY -0.00230 57 4ZZ 0.00462 58 4XY 0.00713 59 4XZ 0.00536 60 4YZ 0.00752 61 5 C 1S 1.99218 62 2S 0.68146 63 2PX 0.70887 64 2PY 0.68425 65 2PZ 0.71024 66 3S 0.58577 67 3PX 0.31162 68 3PY 0.27242 69 3PZ 0.30475 70 4XX 0.00442 71 4YY -0.00230 72 4ZZ 0.00462 73 4XY 0.00713 74 4XZ 0.00535 75 4YZ 0.00752 76 6 C 1S 1.99262 77 2S 0.70375 78 2PX 0.60226 79 2PY 0.72574 80 2PZ 0.69718 81 3S 0.58678 82 3PX 0.33973 83 3PY 0.24542 84 3PZ 0.24617 85 4XX -0.01607 86 4YY 0.01166 87 4ZZ -0.00554 88 4XY 0.00345 89 4XZ 0.00783 90 4YZ 0.00693 91 7 H 1S 0.53326 92 2S 0.34345 93 8 H 1S 0.53326 94 2S 0.34345 95 9 H 1S 0.53316 96 2S 0.34211 97 10 H 1S 0.53342 98 2S 0.33924 99 11 H 1S 0.52925 100 2S 0.32172 101 12 H 1S 0.53316 102 2S 0.34212 103 13 H 1S 0.53342 104 2S 0.33924 105 14 H 1S 0.52925 106 2S 0.32172 107 15 C 1S 1.99194 108 2S 0.71161 109 2PX 0.67637 110 2PY 0.53363 111 2PZ 0.77478 112 3S 0.44897 113 3PX 0.18884 114 3PY 0.10121 115 3PZ 0.28840 116 4XX 0.00763 117 4YY 0.00402 118 4ZZ 0.01051 119 4XY 0.02512 120 4XZ 0.01631 121 4YZ 0.01271 122 16 C 1S 1.99220 123 2S 0.70368 124 2PX 0.60643 125 2PY 0.75457 126 2PZ 0.64392 127 3S 0.48907 128 3PX 0.27369 129 3PY 0.17607 130 3PZ 0.24783 131 4XX -0.00673 132 4YY 0.00492 133 4ZZ -0.00147 134 4XY 0.01211 135 4XZ 0.01183 136 4YZ 0.01347 137 17 C 1S 1.99220 138 2S 0.70368 139 2PX 0.60644 140 2PY 0.75458 141 2PZ 0.64392 142 3S 0.48905 143 3PX 0.27369 144 3PY 0.17607 145 3PZ 0.24782 146 4XX -0.00673 147 4YY 0.00492 148 4ZZ -0.00147 149 4XY 0.01211 150 4XZ 0.01183 151 4YZ 0.01347 152 18 H 1S 0.54105 153 2S 0.30638 154 19 H 1S 0.52886 155 2S 0.31106 156 20 H 1S 0.52886 157 2S 0.31106 158 21 H 1S 0.54065 159 2S 0.33332 160 22 O 1S 1.99235 161 2S 0.89848 162 2PX 0.90465 163 2PY 0.96623 164 2PZ 1.04403 165 3S 1.01128 166 3PX 0.48634 167 3PY 0.56109 168 3PZ 0.60065 169 4XX 0.00299 170 4YY -0.00142 171 4ZZ -0.00756 172 4XY 0.00877 173 4XZ 0.00462 174 4YZ 0.00584 175 23 O 1S 1.99235 176 2S 0.89849 177 2PX 0.90464 178 2PY 0.96621 179 2PZ 1.04402 180 3S 1.01131 181 3PX 0.48636 182 3PY 0.56110 183 3PZ 0.60065 184 4XX 0.00298 185 4YY -0.00141 186 4ZZ -0.00756 187 4XY 0.00877 188 4XZ 0.00462 189 4YZ 0.00584 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863736 0.513835 -0.040453 -0.030116 -0.024797 0.567572 2 C 0.513835 4.863783 0.567551 -0.024796 -0.030120 -0.040453 3 C -0.040453 0.567551 4.996762 0.371231 -0.035089 -0.023077 4 C -0.030116 -0.024796 0.371231 5.075094 0.329147 -0.035094 5 C -0.024797 -0.030120 -0.035089 0.329147 5.075088 0.371242 6 C 0.567572 -0.040453 -0.023077 -0.035094 0.371242 4.996730 7 H 0.366954 -0.050073 0.005863 -0.000116 0.005622 -0.049077 8 H -0.050071 0.366955 -0.049077 0.005622 -0.000116 0.005863 9 H 0.007059 -0.038391 0.361727 -0.053191 0.005215 0.000197 10 H 0.000899 0.003490 -0.037707 0.356912 -0.028744 0.001630 11 H -0.005804 0.001827 0.002207 -0.035155 0.368639 -0.034288 12 H -0.038390 0.007059 0.000197 0.005215 -0.053192 0.361728 13 H 0.003489 0.000899 0.001628 -0.028743 0.356908 -0.037711 14 H 0.001828 -0.005808 -0.034290 0.368640 -0.035155 0.002204 15 C 0.002092 0.002093 0.001062 0.000003 0.000003 0.001061 16 C -0.027135 -0.014280 0.108687 -0.016336 -0.008677 -0.005097 17 C -0.014268 -0.027141 -0.005100 -0.008678 -0.016325 0.108674 18 H -0.000027 -0.000027 0.000224 -0.000003 -0.000003 0.000223 19 H 0.001155 -0.000241 -0.025387 -0.002065 0.000177 0.001566 20 H -0.000242 0.001155 0.001566 0.000178 -0.002067 -0.025382 21 H 0.000173 0.000173 -0.000104 0.000003 0.000003 -0.000104 22 O 0.002493 0.001626 -0.020445 0.000367 0.000172 -0.000063 23 O 0.001625 0.002495 -0.000064 0.000172 0.000367 -0.020440 7 8 9 10 11 12 1 C 0.366954 -0.050071 0.007059 0.000899 -0.005804 -0.038390 2 C -0.050073 0.366955 -0.038391 0.003490 0.001827 0.007059 3 C 0.005863 -0.049077 0.361727 -0.037707 0.002207 0.000197 4 C -0.000116 0.005622 -0.053191 0.356912 -0.035155 0.005215 5 C 0.005622 -0.000116 0.005215 -0.028744 0.368639 -0.053192 6 C -0.049077 0.005863 0.000197 0.001630 -0.034288 0.361728 7 H 0.612044 -0.007056 -0.000146 0.000016 -0.000064 -0.007911 8 H -0.007056 0.612040 -0.007911 -0.000185 -0.000002 -0.000146 9 H -0.000146 -0.007911 0.610158 -0.001212 -0.000109 -0.000003 10 H 0.000016 -0.000185 -0.001212 0.625242 0.004711 -0.000165 11 H -0.000064 -0.000002 -0.000109 0.004711 0.601478 -0.000543 12 H -0.007911 -0.000146 -0.000003 -0.000165 -0.000543 0.610158 13 H -0.000185 0.000016 -0.000165 -0.011487 -0.043452 -0.001210 14 H -0.000002 -0.000064 -0.000542 -0.043448 -0.010679 -0.000109 15 C 0.000109 0.000109 -0.000074 -0.000011 0.000000 -0.000074 16 C 0.000247 0.000047 -0.008927 -0.005287 0.000388 0.000944 17 C 0.000047 0.000247 0.000945 0.000464 0.002106 -0.008924 18 H 0.000088 0.000088 0.000003 -0.000001 0.000000 0.000003 19 H 0.000012 -0.000105 0.000007 0.007910 0.000014 -0.000045 20 H -0.000105 0.000012 -0.000045 -0.000510 -0.000275 0.000007 21 H 0.000002 0.000002 0.000000 0.000001 0.000000 0.000000 22 O -0.000013 0.000454 0.000695 0.000142 -0.000001 -0.000014 23 O 0.000454 -0.000013 -0.000014 -0.000004 -0.000024 0.000694 13 14 15 16 17 18 1 C 0.003489 0.001828 0.002092 -0.027135 -0.014268 -0.000027 2 C 0.000899 -0.005808 0.002093 -0.014280 -0.027141 -0.000027 3 C 0.001628 -0.034290 0.001062 0.108687 -0.005100 0.000224 4 C -0.028743 0.368640 0.000003 -0.016336 -0.008678 -0.000003 5 C 0.356908 -0.035155 0.000003 -0.008677 -0.016325 -0.000003 6 C -0.037711 0.002204 0.001061 -0.005097 0.108674 0.000223 7 H -0.000185 -0.000002 0.000109 0.000247 0.000047 0.000088 8 H 0.000016 -0.000064 0.000109 0.000047 0.000247 0.000088 9 H -0.000165 -0.000542 -0.000074 -0.008927 0.000945 0.000003 10 H -0.011487 -0.043448 -0.000011 -0.005287 0.000464 -0.000001 11 H -0.043452 -0.010679 0.000000 0.000388 0.002106 0.000000 12 H -0.001210 -0.000109 -0.000074 0.000944 -0.008924 0.000003 13 H 0.625255 0.004712 -0.000011 0.000464 -0.005291 -0.000001 14 H 0.004712 0.601472 0.000000 0.002106 0.000388 0.000000 15 C -0.000011 0.000000 4.653371 -0.062513 -0.062504 0.370045 16 C 0.000464 0.002106 -0.062513 4.925783 0.511399 0.005084 17 C -0.005291 0.000388 -0.062504 0.511399 4.925751 0.005083 18 H -0.000001 0.000000 0.370045 0.005084 0.005083 0.603135 19 H -0.000511 -0.000275 0.005511 0.363415 -0.045544 -0.000316 20 H 0.007914 0.000014 0.005512 -0.045550 0.363415 -0.000316 21 H 0.000001 0.000000 0.344934 0.005053 0.005053 -0.067665 22 O -0.000004 -0.000024 0.265687 0.232663 -0.040894 -0.034096 23 O 0.000142 -0.000001 0.265648 -0.040892 0.232664 -0.034092 19 20 21 22 23 1 C 0.001155 -0.000242 0.000173 0.002493 0.001625 2 C -0.000241 0.001155 0.000173 0.001626 0.002495 3 C -0.025387 0.001566 -0.000104 -0.020445 -0.000064 4 C -0.002065 0.000178 0.000003 0.000367 0.000172 5 C 0.000177 -0.002067 0.000003 0.000172 0.000367 6 C 0.001566 -0.025382 -0.000104 -0.000063 -0.020440 7 H 0.000012 -0.000105 0.000002 -0.000013 0.000454 8 H -0.000105 0.000012 0.000002 0.000454 -0.000013 9 H 0.000007 -0.000045 0.000000 0.000695 -0.000014 10 H 0.007910 -0.000510 0.000001 0.000142 -0.000004 11 H 0.000014 -0.000275 0.000000 -0.000001 -0.000024 12 H -0.000045 0.000007 0.000000 -0.000014 0.000694 13 H -0.000511 0.007914 0.000001 -0.000004 0.000142 14 H -0.000275 0.000014 0.000000 -0.000024 -0.000001 15 C 0.005511 0.005512 0.344934 0.265687 0.265648 16 C 0.363415 -0.045550 0.005053 0.232663 -0.040892 17 C -0.045544 0.363415 0.005053 -0.040894 0.232664 18 H -0.000316 -0.000316 -0.067665 -0.034096 -0.034092 19 H 0.566936 -0.000242 0.000720 -0.034866 0.002095 20 H -0.000242 0.566936 0.000720 0.002095 -0.034865 21 H 0.000720 0.000720 0.685920 -0.050464 -0.050451 22 O -0.034866 0.002095 -0.050464 8.198829 -0.046003 23 O 0.002095 -0.034865 -0.050451 -0.046003 8.198864 Mulliken charges: 1 1 C -0.101605 2 C -0.101610 3 C -0.147911 4 C -0.278292 5 C -0.278298 6 C -0.147904 7 H 0.123293 8 H 0.123293 9 H 0.124724 10 H 0.127345 11 H 0.149025 12 H 0.124721 13 H 0.127343 14 H 0.149029 15 C 0.207944 16 C 0.078411 17 C 0.078433 18 H 0.152569 19 H 0.160078 20 H 0.160075 21 H 0.126031 22 O -0.478337 23 O -0.478358 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021688 2 C 0.021683 3 C -0.023187 4 C -0.001918 5 C -0.001930 6 C -0.023183 15 C 0.486545 16 C 0.238489 17 C 0.238508 22 O -0.478337 23 O -0.478358 Electronic spatial extent (au): = 1485.1643 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1278 Y= 0.0002 Z= -1.0836 Tot= 1.0911 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5590 YY= -66.3033 ZZ= -62.1437 XY= 0.0005 XZ= 2.8256 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4430 YY= -2.3013 ZZ= 1.8583 XY= 0.0005 XZ= 2.8256 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7662 YYY= 0.0001 ZZZ= -0.9063 XYY= -4.0792 XXY= 0.0007 XXZ= 0.4509 XZZ= 11.0207 YZZ= -0.0002 YYZ= -2.8067 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8864 YYYY= -453.5223 ZZZZ= -374.8337 XXXY= 0.0022 XXXZ= 18.8545 YYYX= 0.0025 YYYZ= -0.0011 ZZZX= 10.3937 ZZZY= -0.0018 XXYY= -281.2201 XXZZ= -255.2291 YYZZ= -134.5027 XXYZ= 0.0001 YYXZ= 1.1876 ZZXY= 0.0002 N-N= 6.491444098263D+02 E-N=-2.463396426819D+03 KE= 4.958692614339D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168155 29.026209 2 O -19.168151 29.026410 3 O -10.286025 15.888300 4 O -10.237381 15.880865 5 O -10.236774 15.892190 6 O -10.185784 15.881677 7 O -10.185614 15.887772 8 O -10.184997 15.891271 9 O -10.184982 15.885142 10 O -10.169177 15.876564 11 O -10.168687 15.886139 12 O -1.102113 2.290491 13 O -1.006412 2.783785 14 O -0.830583 1.393774 15 O -0.761108 1.732923 16 O -0.735992 1.473514 17 O -0.729958 1.511904 18 O -0.641463 1.871434 19 O -0.607861 1.697919 20 O -0.606736 1.503991 21 O -0.585295 1.405904 22 O -0.528815 1.344167 23 O -0.500663 1.235559 24 O -0.494693 0.988583 25 O -0.470845 1.372446 26 O -0.453101 1.129885 27 O -0.451440 1.557992 28 O -0.439875 1.455814 29 O -0.408474 1.373781 30 O -0.397517 1.222862 31 O -0.388486 1.335491 32 O -0.379542 1.737660 33 O -0.362673 1.576466 34 O -0.351207 2.031694 35 O -0.345833 1.372194 36 O -0.328527 2.080383 37 O -0.322524 1.473952 38 O -0.317249 1.376126 39 O -0.274656 1.485560 40 O -0.196481 1.364443 41 O -0.190501 1.731395 42 V -0.004620 1.485947 43 V 0.015437 1.609530 44 V 0.080999 0.915240 45 V 0.109306 1.687726 46 V 0.112673 1.183772 47 V 0.119641 0.934058 48 V 0.130579 1.027767 49 V 0.133837 1.168695 50 V 0.145648 1.769752 51 V 0.154506 1.476192 52 V 0.169646 1.340377 53 V 0.171659 1.165653 54 V 0.175187 1.481053 55 V 0.180022 1.674213 56 V 0.197237 1.279938 57 V 0.202996 1.210192 58 V 0.212493 2.247316 59 V 0.242897 1.377263 60 V 0.243187 1.426430 61 V 0.247894 1.298362 62 V 0.305770 1.659864 63 V 0.317428 1.461574 64 V 0.328684 1.784204 65 V 0.375843 2.420618 66 V 0.435523 1.974837 67 V 0.470776 1.836015 68 V 0.482678 1.849593 69 V 0.487317 1.723990 70 V 0.505728 1.943298 71 V 0.530405 2.090698 72 V 0.534081 2.107305 73 V 0.546817 2.682746 74 V 0.570175 2.010622 75 V 0.573648 2.105137 76 V 0.582501 1.892877 77 V 0.582921 2.333213 78 V 0.605970 2.037466 79 V 0.626445 1.941507 80 V 0.646687 2.544751 81 V 0.651717 2.585757 82 V 0.680281 2.396485 83 V 0.691785 2.207579 84 V 0.725477 2.419960 85 V 0.738151 2.502934 86 V 0.747141 2.102294 87 V 0.763056 2.595290 88 V 0.804862 2.689986 89 V 0.813046 2.493444 90 V 0.824728 2.636013 91 V 0.835677 2.550302 92 V 0.847798 2.543626 93 V 0.849115 2.717513 94 V 0.859087 2.467693 95 V 0.866604 2.758919 96 V 0.882273 2.477029 97 V 0.888053 2.763393 98 V 0.891083 2.716574 99 V 0.897243 2.421010 100 V 0.904015 2.640529 101 V 0.919505 2.645831 102 V 0.950537 2.581723 103 V 0.962277 2.723145 104 V 0.973363 2.502838 105 V 0.985620 2.701305 106 V 1.011378 2.627235 107 V 1.053424 2.444163 108 V 1.076067 2.863552 109 V 1.120470 2.670062 110 V 1.129649 2.449018 111 V 1.140315 2.491376 112 V 1.148077 2.912500 113 V 1.199617 2.731716 114 V 1.202984 2.410053 115 V 1.251509 2.443008 116 V 1.289958 2.613243 117 V 1.314360 3.089265 118 V 1.329299 2.513693 119 V 1.399938 2.550935 120 V 1.415042 2.593822 121 V 1.441409 2.613744 122 V 1.462980 2.614746 123 V 1.486736 2.665550 124 V 1.533146 2.751281 125 V 1.563775 2.815663 126 V 1.584180 2.784691 127 V 1.629015 2.826493 128 V 1.643988 2.794620 129 V 1.679923 2.875250 130 V 1.732405 2.883771 131 V 1.746856 2.873367 132 V 1.759812 3.108700 133 V 1.792123 3.008186 134 V 1.857994 3.081156 135 V 1.870919 3.167587 136 V 1.893785 3.375273 137 V 1.898644 3.266152 138 V 1.944171 3.272878 139 V 1.961285 3.454052 140 V 1.963130 3.439619 141 V 1.988868 3.731478 142 V 2.013115 3.677752 143 V 2.015453 3.676110 144 V 2.023247 3.500438 145 V 2.059202 3.569063 146 V 2.077805 3.498364 147 V 2.098815 3.469802 148 V 2.113573 3.535404 149 V 2.181301 3.674303 150 V 2.183798 3.631721 151 V 2.237818 3.551411 152 V 2.261884 3.625919 153 V 2.278139 3.580665 154 V 2.279596 3.533935 155 V 2.316265 3.724410 156 V 2.318612 3.591512 157 V 2.372382 3.754097 158 V 2.414585 3.847193 159 V 2.448601 3.809347 160 V 2.459885 3.794956 161 V 2.464080 3.874485 162 V 2.482331 3.840208 163 V 2.510878 4.035316 164 V 2.550465 3.953324 165 V 2.590777 4.382943 166 V 2.633660 4.414785 167 V 2.648727 4.252930 168 V 2.674131 4.230535 169 V 2.691908 4.389556 170 V 2.701495 4.314897 171 V 2.754728 4.306720 172 V 2.767655 4.287752 173 V 2.803438 4.638453 174 V 2.888657 4.501874 175 V 2.896704 4.659998 176 V 2.943392 4.756896 177 V 3.132746 4.935432 178 V 3.137586 4.878623 179 V 4.011946 10.924000 180 V 4.124276 10.774109 181 V 4.127730 10.127392 182 V 4.223135 10.317993 183 V 4.288335 10.231765 184 V 4.360758 10.435583 185 V 4.379897 10.329572 186 V 4.448624 10.394570 187 V 4.509005 10.502727 188 V 4.603254 10.567478 189 V 4.870940 11.529599 Total kinetic energy from orbitals= 4.958692614339D+02 1\1\GINC-CX1-133-1-19\FTS\RB3LYP\6-31G(d)\C9H12O2\SCAN-USER-1\25-Jan-2 018\0\\# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine pop=full gfprint\\Endo 632G\\0,1\C,-0.7853631 856,-0.7067808802,1.528538696\C,-0.7848241839,0.7046539783,1.529725408 9\C,-1.1072613392,1.3664208982,0.3591848713\C,-2.1153707826,0.78004004 77,-0.6072421264\C,-2.1158501323,-0.7776208427,-0.6086540059\C,-1.1082 844224,-1.3663602072,0.3569027831\H,-0.3187525903,-1.2472733495,2.3482 233379\H,-0.3177808234,1.2434144692,2.3503021808\H,-0.9694566703,2.445 357831,0.3075434346\H,-1.9441930963,1.1738436594,-1.6181447184\H,-3.11 32678407,-1.1386188318,-0.3222406\H,-0.971263225,-2.4453093792,0.30347 13582\H,-1.9446948157,-1.169696696,-1.6202337982\H,-3.1125030293,1.141 1263453,-0.3199466136\C,2.5786775271,-0.0009496343,0.173767741\C,0.716 769298,0.6921637143,-0.8707711323\C,0.7163675248,-0.6912306592,-0.8719 351464\H,2.8764840887,-0.0019744954,1.2260111064\H,0.3889545028,1.3474 656192,-1.6661001839\H,0.3880793174,-1.3449843554,-1.6683400468\H,3.46 78784697,-0.0006567939,-0.4814378897\O,1.7809375733,1.1435335128,-0.09 36838616\O,1.7802118351,-1.1445999506,-0.095599795\\Version=ES64L-G09R evD.01\State=1-A\HF=-500.4905865\RMSD=4.486e-09\RMSF=5.761e-06\Dipole= -0.0624019,0.0004453,-0.4247249\Quadrupole=0.4498734,-1.7109758,1.2611 024,-0.0020767,2.1273066,-0.0033297\PG=C01 [X(C9H12O2)]\\@ QED = W**5 (WHICH WAS WHAT WE WANTED) Job cpu time: 0 days 1 hours 11 minutes 8.8 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Thu Jan 25 20:49:07 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" --------- Endo 632G --------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.7853631856,-0.7067808802,1.528538696 C,0,-0.7848241839,0.7046539783,1.5297254089 C,0,-1.1072613392,1.3664208982,0.3591848713 C,0,-2.1153707826,0.7800400477,-0.6072421264 C,0,-2.1158501323,-0.7776208427,-0.6086540059 C,0,-1.1082844224,-1.3663602072,0.3569027831 H,0,-0.3187525903,-1.2472733495,2.3482233379 H,0,-0.3177808234,1.2434144692,2.3503021808 H,0,-0.9694566703,2.445357831,0.3075434346 H,0,-1.9441930963,1.1738436594,-1.6181447184 H,0,-3.1132678407,-1.1386188318,-0.3222406 H,0,-0.971263225,-2.4453093792,0.3034713582 H,0,-1.9446948157,-1.169696696,-1.6202337982 H,0,-3.1125030293,1.1411263453,-0.3199466136 C,0,2.5786775271,-0.0009496343,0.173767741 C,0,0.716769298,0.6921637143,-0.8707711323 C,0,0.7163675248,-0.6912306592,-0.8719351464 H,0,2.8764840887,-0.0019744954,1.2260111064 H,0,0.3889545028,1.3474656192,-1.6661001839 H,0,0.3880793174,-1.3449843554,-1.6683400468 H,0,3.4678784697,-0.0006567939,-0.4814378897 O,0,1.7809375733,1.1435335128,-0.0936838616 O,0,1.7802118351,-1.1445999506,-0.095599795 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4114 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3828 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0871 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3828 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0871 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5146 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0889 calculate D2E/DX2 analytically ! ! R8 R(3,16) 2.301 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5577 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0983 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.0987 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5146 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0987 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.0983 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0889 calculate D2E/DX2 analytically ! ! R16 R(6,17) 2.3011 calculate D2E/DX2 analytically ! ! R17 R(15,18) 1.0936 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.1045 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4205 calculate D2E/DX2 analytically ! ! R20 R(15,23) 1.4206 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.3834 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.0814 calculate D2E/DX2 analytically ! ! R23 R(16,22) 1.3929 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.0814 calculate D2E/DX2 analytically ! ! R25 R(17,23) 1.3928 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.5418 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.762 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.1305 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.5404 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.7623 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.1314 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.6672 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 119.001 calculate D2E/DX2 analytically ! ! A9 A(2,3,16) 97.3198 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 115.9485 calculate D2E/DX2 analytically ! ! A11 A(4,3,16) 94.1925 calculate D2E/DX2 analytically ! ! A12 A(9,3,16) 99.4782 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.8256 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 110.1654 calculate D2E/DX2 analytically ! ! A15 A(3,4,14) 108.0572 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 110.963 calculate D2E/DX2 analytically ! ! A17 A(5,4,14) 109.1838 calculate D2E/DX2 analytically ! ! A18 A(10,4,14) 105.324 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 112.8251 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 109.1841 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 110.9629 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 108.0589 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 110.1646 calculate D2E/DX2 analytically ! ! A24 A(11,5,13) 105.3234 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 120.6698 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 119.0006 calculate D2E/DX2 analytically ! ! A27 A(1,6,17) 97.3167 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 115.9487 calculate D2E/DX2 analytically ! ! A29 A(5,6,17) 94.1869 calculate D2E/DX2 analytically ! ! A30 A(12,6,17) 99.4811 calculate D2E/DX2 analytically ! ! A31 A(18,15,21) 110.582 calculate D2E/DX2 analytically ! ! A32 A(18,15,22) 109.5639 calculate D2E/DX2 analytically ! ! A33 A(18,15,23) 109.5581 calculate D2E/DX2 analytically ! ! A34 A(21,15,22) 109.8899 calculate D2E/DX2 analytically ! ! A35 A(21,15,23) 109.8908 calculate D2E/DX2 analytically ! ! A36 A(22,15,23) 107.2942 calculate D2E/DX2 analytically ! ! A37 A(3,16,17) 107.0526 calculate D2E/DX2 analytically ! ! A38 A(3,16,19) 88.5822 calculate D2E/DX2 analytically ! ! A39 A(3,16,22) 102.2671 calculate D2E/DX2 analytically ! ! A40 A(17,16,19) 127.2481 calculate D2E/DX2 analytically ! ! A41 A(17,16,22) 108.9505 calculate D2E/DX2 analytically ! ! A42 A(19,16,22) 116.4586 calculate D2E/DX2 analytically ! ! A43 A(6,17,16) 107.0479 calculate D2E/DX2 analytically ! ! A44 A(6,17,20) 88.5786 calculate D2E/DX2 analytically ! ! A45 A(6,17,23) 102.2687 calculate D2E/DX2 analytically ! ! A46 A(16,17,20) 127.2469 calculate D2E/DX2 analytically ! ! A47 A(16,17,23) 108.954 calculate D2E/DX2 analytically ! ! A48 A(20,17,23) 116.4601 calculate D2E/DX2 analytically ! ! A49 A(15,22,16) 105.8441 calculate D2E/DX2 analytically ! ! A50 A(15,23,17) 105.8398 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0007 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -165.7548 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 165.7571 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0015 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -33.2854 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 171.1546 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,17) 66.0218 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) 161.0122 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) 5.4523 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,17) -99.6806 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 33.29 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) -171.1566 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,16) -66.0251 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -161.0086 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -5.4551 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,16) 99.6763 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -31.5497 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) -156.1659 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,14) 89.2612 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) 172.1869 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) 47.5707 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,14) -67.0022 calculate D2E/DX2 analytically ! ! D23 D(16,3,4,5) 69.5191 calculate D2E/DX2 analytically ! ! D24 D(16,3,4,10) -55.0971 calculate D2E/DX2 analytically ! ! D25 D(16,3,4,14) -169.67 calculate D2E/DX2 analytically ! ! D26 D(2,3,16,17) 57.0929 calculate D2E/DX2 analytically ! ! D27 D(2,3,16,19) -174.1733 calculate D2E/DX2 analytically ! ! D28 D(2,3,16,22) -57.3834 calculate D2E/DX2 analytically ! ! D29 D(4,3,16,17) -64.5778 calculate D2E/DX2 analytically ! ! D30 D(4,3,16,19) 64.1559 calculate D2E/DX2 analytically ! ! D31 D(4,3,16,22) -179.0542 calculate D2E/DX2 analytically ! ! D32 D(9,3,16,17) 178.2254 calculate D2E/DX2 analytically ! ! D33 D(9,3,16,19) -53.0408 calculate D2E/DX2 analytically ! ! D34 D(9,3,16,22) 63.7491 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 0.0109 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) 120.1792 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,13) -124.1668 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) 124.1902 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) -115.6416 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,13) 0.0124 calculate D2E/DX2 analytically ! ! D41 D(14,4,5,6) -120.1552 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,11) 0.013 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,13) 115.667 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,1) 31.5323 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,12) -172.1981 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,17) -69.5299 calculate D2E/DX2 analytically ! ! D47 D(11,5,6,1) -89.2798 calculate D2E/DX2 analytically ! ! D48 D(11,5,6,12) 66.9897 calculate D2E/DX2 analytically ! ! D49 D(11,5,6,17) 169.6579 calculate D2E/DX2 analytically ! ! D50 D(13,5,6,1) 156.1475 calculate D2E/DX2 analytically ! ! D51 D(13,5,6,12) -47.5829 calculate D2E/DX2 analytically ! ! D52 D(13,5,6,17) 55.0853 calculate D2E/DX2 analytically ! ! D53 D(1,6,17,16) -57.0974 calculate D2E/DX2 analytically ! ! D54 D(1,6,17,20) 174.1724 calculate D2E/DX2 analytically ! ! D55 D(1,6,17,23) 57.3817 calculate D2E/DX2 analytically ! ! D56 D(5,6,17,16) 64.5745 calculate D2E/DX2 analytically ! ! D57 D(5,6,17,20) -64.1557 calculate D2E/DX2 analytically ! ! D58 D(5,6,17,23) 179.0536 calculate D2E/DX2 analytically ! ! D59 D(12,6,17,16) -178.2293 calculate D2E/DX2 analytically ! ! D60 D(12,6,17,20) 53.0405 calculate D2E/DX2 analytically ! ! D61 D(12,6,17,23) -63.7502 calculate D2E/DX2 analytically ! ! D62 D(18,15,22,16) -136.0998 calculate D2E/DX2 analytically ! ! D63 D(21,15,22,16) 102.21 calculate D2E/DX2 analytically ! ! D64 D(23,15,22,16) -17.2351 calculate D2E/DX2 analytically ! ! D65 D(18,15,23,17) 136.1042 calculate D2E/DX2 analytically ! ! D66 D(21,15,23,17) -102.2088 calculate D2E/DX2 analytically ! ! D67 D(22,15,23,17) 17.2358 calculate D2E/DX2 analytically ! ! D68 D(3,16,17,6) 0.003 calculate D2E/DX2 analytically ! ! D69 D(3,16,17,20) 101.5726 calculate D2E/DX2 analytically ! ! D70 D(3,16,17,23) -109.8931 calculate D2E/DX2 analytically ! ! D71 D(19,16,17,6) -101.576 calculate D2E/DX2 analytically ! ! D72 D(19,16,17,20) -0.0064 calculate D2E/DX2 analytically ! ! D73 D(19,16,17,23) 148.5279 calculate D2E/DX2 analytically ! ! D74 D(22,16,17,6) 109.898 calculate D2E/DX2 analytically ! ! D75 D(22,16,17,20) -148.5324 calculate D2E/DX2 analytically ! ! D76 D(22,16,17,23) 0.0019 calculate D2E/DX2 analytically ! ! D77 D(3,16,22,15) 123.7774 calculate D2E/DX2 analytically ! ! D78 D(17,16,22,15) 10.701 calculate D2E/DX2 analytically ! ! D79 D(19,16,22,15) -141.6381 calculate D2E/DX2 analytically ! ! D80 D(6,17,23,15) -123.7761 calculate D2E/DX2 analytically ! ! D81 D(16,17,23,15) -10.703 calculate D2E/DX2 analytically ! ! D82 D(20,17,23,15) 141.6423 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. 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 -0.785363 -0.706781 1.528539 2 6 0 -0.784824 0.704654 1.529725 3 6 0 -1.107261 1.366421 0.359185 4 6 0 -2.115371 0.780040 -0.607242 5 6 0 -2.115850 -0.777621 -0.608654 6 6 0 -1.108284 -1.366360 0.356903 7 1 0 -0.318753 -1.247273 2.348223 8 1 0 -0.317781 1.243414 2.350302 9 1 0 -0.969457 2.445358 0.307543 10 1 0 -1.944193 1.173844 -1.618145 11 1 0 -3.113268 -1.138619 -0.322241 12 1 0 -0.971263 -2.445309 0.303471 13 1 0 -1.944695 -1.169697 -1.620234 14 1 0 -3.112503 1.141126 -0.319947 15 6 0 2.578678 -0.000950 0.173768 16 6 0 0.716769 0.692164 -0.870771 17 6 0 0.716368 -0.691231 -0.871935 18 1 0 2.876484 -0.001974 1.226011 19 1 0 0.388955 1.347466 -1.666100 20 1 0 0.388079 -1.344984 -1.668340 21 1 0 3.467878 -0.000657 -0.481438 22 8 0 1.780938 1.143534 -0.093684 23 8 0 1.780212 -1.144600 -0.095600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411435 0.000000 3 C 2.401910 1.382775 0.000000 4 C 2.922519 2.518465 1.514631 0.000000 5 C 2.518493 2.922573 2.559468 1.557662 0.000000 6 C 1.382770 2.401924 2.732782 2.559459 1.514630 7 H 1.087079 2.167298 3.377783 4.009066 3.491884 8 H 2.167300 1.087078 2.145451 3.491864 4.009122 9 H 3.385365 2.134916 1.088927 2.218836 3.541360 10 H 3.844639 3.387235 2.155777 1.098320 2.203804 11 H 3.005164 3.499869 3.280797 2.181347 1.098724 12 H 2.134908 3.385370 3.814563 3.541364 2.218837 13 H 3.387198 3.844572 3.324347 2.203805 1.098322 14 H 3.499606 3.004976 2.129078 1.098724 2.181344 15 C 3.694641 3.694542 3.935763 4.822241 4.822239 16 C 3.157552 2.831488 2.300979 2.845731 3.201985 17 C 2.831556 3.157538 3.012509 3.202100 2.845740 18 H 3.741310 3.741222 4.300479 5.375033 5.375037 19 H 3.975509 3.464717 2.518095 2.777552 3.450831 20 H 3.464723 3.975468 3.701165 3.450930 2.777499 21 H 4.756961 4.756860 4.848448 5.638970 5.638961 22 O 3.555442 3.067769 2.931972 3.946782 4.375041 23 O 3.067847 3.555395 3.853512 4.375109 3.946796 6 7 8 9 10 6 C 0.000000 7 H 2.145437 0.000000 8 H 3.377789 2.490689 0.000000 9 H 3.814565 4.268878 2.458091 0.000000 10 H 3.324484 4.923001 4.289362 2.505022 0.000000 11 H 2.129098 3.866846 4.542171 4.223440 2.897169 12 H 1.088927 2.458062 4.268869 4.890669 4.211588 13 H 2.155766 4.289331 4.922917 4.211417 2.343541 14 H 3.280626 4.541875 3.866673 2.586003 1.746808 15 C 3.935934 3.831016 3.830824 4.311795 5.004743 16 C 3.012561 3.898159 3.427752 2.702864 2.805584 17 C 2.301130 3.427839 3.898093 3.751181 3.333754 18 H 4.300614 3.608278 3.608095 4.650191 5.719327 19 H 3.701232 4.832009 4.079435 2.635511 2.340090 20 H 2.518168 4.079453 4.831928 4.484831 3.433149 21 H 4.848632 4.888723 4.888525 5.127906 5.653501 22 O 3.853596 4.010931 3.222990 3.069267 4.025108 23 O 2.932123 3.223114 4.010813 4.539934 4.643761 11 12 13 14 15 11 H 0.000000 12 H 2.585950 0.000000 13 H 1.746801 2.505075 0.000000 14 H 2.279746 4.223278 2.897314 0.000000 15 C 5.825681 4.312053 5.004529 5.825601 0.000000 16 C 4.280401 3.751271 3.333408 3.894650 2.244587 17 C 3.894667 2.703048 2.805376 4.280476 2.244589 18 H 6.290165 4.650390 5.719130 6.290042 1.093575 19 H 4.500237 4.484924 3.432802 3.756982 3.161997 20 H 3.756861 2.635634 2.339845 4.500332 3.162042 21 H 6.680703 5.128195 5.653270 6.680656 1.104524 22 O 5.404970 4.540059 4.643460 4.898669 1.420479 23 O 4.898729 3.069482 4.024931 5.404955 1.420578 16 17 18 19 20 16 C 0.000000 17 C 1.383395 0.000000 18 H 3.089125 3.089103 0.000000 19 H 1.081403 2.212279 4.046369 0.000000 20 H 2.212267 1.081401 4.046369 2.692451 0.000000 21 H 2.863596 2.863598 1.806967 3.563795 3.563863 22 O 1.392858 2.259501 2.062524 2.109905 3.257655 23 O 2.259536 1.392841 2.062538 3.257677 2.109905 21 22 23 21 H 0.000000 22 O 2.074920 0.000000 23 O 2.075017 2.288134 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 -0.813688 -0.705729 1.466769 2 6 0 -0.813595 0.705707 1.466774 3 6 0 -1.102752 1.366389 0.286963 4 6 0 -2.082752 0.778879 -0.707290 5 6 0 -2.082736 -0.778782 -0.707394 6 6 0 -1.102912 -1.366393 0.286970 7 1 0 -0.370458 -1.245386 2.299870 8 1 0 -0.370273 1.245303 2.299864 9 1 0 -0.963847 2.445326 0.238353 10 1 0 -1.882963 1.171889 -1.713240 11 1 0 -3.087803 -1.139855 -0.449203 12 1 0 -0.964109 -2.445343 0.238378 13 1 0 -1.882721 -1.171653 -1.713356 14 1 0 -3.087769 1.139892 -0.448820 15 6 0 2.587372 0.000028 0.207774 16 6 0 0.755771 0.691677 -0.889965 17 6 0 0.755806 -0.691718 -0.889967 18 1 0 2.855085 -0.000020 1.268074 19 1 0 0.450553 1.346207 -1.694864 20 1 0 0.450528 -1.346244 -1.694845 21 1 0 3.494876 0.000052 -0.421837 22 8 0 1.797240 1.144035 -0.083263 23 8 0 1.797237 -1.144100 -0.083259 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533752 0.9990560 0.9274388 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.537647691089 -1.333633915126 2.771791447961 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 -1.537647691089 -1.333633915126 2.771791447961 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 -1.537647691089 -1.333633915126 2.771791447961 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.537647691089 -1.333633915126 2.771791447961 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.537471950216 1.333592553248 2.771801025479 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 -1.537471950216 1.333592553248 2.771801025479 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 -1.537471950216 1.333592553248 2.771801025479 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.537471950216 1.333592553248 2.771801025479 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.083898705629 2.582101770994 0.542281930621 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 -2.083898705629 2.582101770994 0.542281930621 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 -2.083898705629 2.582101770994 0.542281930621 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.083898705629 2.582101770994 0.542281930621 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -3.935831206877 1.471868778315 -1.336584275215 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 -3.935831206877 1.471868778315 -1.336584275215 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 -3.935831206877 1.471868778315 -1.336584275215 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -3.935831206877 1.471868778315 -1.336584275215 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -3.935801490113 -1.471685054185 -1.336781721295 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 C5 Shell 18 SP 3 bf 62 - 65 -3.935801490113 -1.471685054185 -1.336781721295 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 C5 Shell 19 SP 1 bf 66 - 69 -3.935801490113 -1.471685054185 -1.336781721295 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -3.935801490113 -1.471685054185 -1.336781721295 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -2.084201053567 -2.582108252979 0.542293944764 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 C6 Shell 22 SP 3 bf 77 - 80 -2.084201053567 -2.582108252979 0.542293944764 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 C6 Shell 23 SP 1 bf 81 - 84 -2.084201053567 -2.582108252979 0.542293944764 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -2.084201053567 -2.582108252979 0.542293944764 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -0.700063890428 -2.353437978061 4.346124611599 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -0.700063890428 -2.353437978061 4.346124611599 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -0.699714000480 2.353281866515 4.346113741344 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -0.699714000480 2.353281866515 4.346113741344 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -1.821406631397 4.620996654772 0.450422765655 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -1.821406631397 4.620996654772 0.450422765655 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -3.558284976748 2.214548744689 -3.237554114590 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 -3.558284976748 2.214548744689 -3.237554114590 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -5.835101080980 -2.154013428081 -0.848869745380 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 -5.835101080980 -2.154013428081 -0.848869745380 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -1.821902305524 -4.621028800366 0.450468279573 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 -1.821902305524 -4.621028800366 0.450468279573 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -3.557827580096 -2.214102540392 -3.237773006417 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -3.557827580096 -2.214102540392 -3.237773006417 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -5.835037348701 2.154082971927 -0.848147433009 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -5.835037348701 2.154082971927 -0.848147433009 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 4.889424593218 0.000053476752 0.392635389455 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 C15 Shell 42 SP 3 bf 108 - 111 4.889424593218 0.000053476752 0.392635389455 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 C15 Shell 43 SP 1 bf 112 - 115 4.889424593218 0.000053476752 0.392635389455 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 4.889424593218 0.000053476752 0.392635389455 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 1.428199909935 1.307079565980 -1.681789278259 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 1.428199909935 1.307079565980 -1.681789278259 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 1.428199909935 1.307079565980 -1.681789278259 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 1.428199909935 1.307079565980 -1.681789278259 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 1.428266699584 -1.307157968459 -1.681793512119 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 C17 Shell 50 SP 3 bf 138 - 141 1.428266699584 -1.307157968459 -1.681793512119 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 C17 Shell 51 SP 1 bf 142 - 145 1.428266699584 -1.307157968459 -1.681793512119 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 1.428266699584 -1.307157968459 -1.681793512119 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 5.395328509880 -0.000036985660 2.396311697096 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 5.395328509880 -0.000036985660 2.396311697096 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 0.851421355870 2.543963411892 -3.202828503097 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 0.851421355870 2.543963411892 -3.202828503097 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 0.851373861712 -2.544031695817 -3.202793375432 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 0.851373861712 -2.544031695817 -3.202793375432 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 6.604357765720 0.000098810739 -0.797157146133 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 6.604357765720 0.000098810739 -0.797157146133 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 3.396291679473 2.161911994825 -0.157344145100 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 62 SP 3 bf 161 - 164 3.396291679473 2.161911994825 -0.157344145100 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 63 SP 1 bf 165 - 168 3.396291679473 2.161911994825 -0.157344145100 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 3.396291679473 2.161911994825 -0.157344145100 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 3.396286031740 -2.162035339748 -0.157336789845 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 O23 Shell 66 SP 3 bf 176 - 179 3.396286031740 -2.162035339748 -0.157336789845 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 O23 Shell 67 SP 1 bf 180 - 183 3.396286031740 -2.162035339748 -0.157336789845 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 3.396286031740 -2.162035339748 -0.157336789845 0.8000000000D+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 649.1444098263 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= 1.09D-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= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586538 A.U. after 1 cycles NFock= 1 Conv=0.39D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D+02 6.58D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.61D+01 8.85D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.79D-01 8.97D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.86D-04 4.58D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-06 1.41D-04. 55 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.23D-10 2.85D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.71D-13 9.15D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.37D-16 3.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 405 with 72 vectors. Isotropic polarizability for W= 0.000000 101.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16816 -19.16815 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00641 -0.83058 -0.76111 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60786 -0.60674 Alpha occ. eigenvalues -- -0.58529 -0.52881 -0.50066 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45310 -0.45144 -0.43987 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38849 -0.37954 -0.36267 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32853 -0.32252 -0.31725 -0.27466 -0.19648 Alpha occ. eigenvalues -- -0.19050 Alpha virt. eigenvalues -- -0.00462 0.01544 0.08100 0.10931 0.11267 Alpha virt. eigenvalues -- 0.11964 0.13058 0.13384 0.14565 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17166 0.17519 0.18002 0.19724 Alpha virt. eigenvalues -- 0.20300 0.21249 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32868 0.37584 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50573 0.53041 Alpha virt. eigenvalues -- 0.53408 0.54682 0.57018 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62644 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69179 0.72548 0.73815 0.74714 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81305 0.82473 0.83568 Alpha virt. eigenvalues -- 0.84780 0.84912 0.85909 0.86660 0.88227 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89724 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95054 0.96228 0.97336 0.98562 1.01138 Alpha virt. eigenvalues -- 1.05342 1.07607 1.12047 1.12965 1.14031 Alpha virt. eigenvalues -- 1.14808 1.19962 1.20298 1.25151 1.28996 Alpha virt. eigenvalues -- 1.31436 1.32930 1.39994 1.41504 1.44141 Alpha virt. eigenvalues -- 1.46298 1.48674 1.53315 1.56378 1.58418 Alpha virt. eigenvalues -- 1.62901 1.64399 1.67992 1.73240 1.74686 Alpha virt. eigenvalues -- 1.75981 1.79212 1.85799 1.87092 1.89378 Alpha virt. eigenvalues -- 1.89864 1.94417 1.96128 1.96313 1.98887 Alpha virt. eigenvalues -- 2.01311 2.01545 2.02325 2.05920 2.07781 Alpha virt. eigenvalues -- 2.09881 2.11357 2.18130 2.18380 2.23782 Alpha virt. eigenvalues -- 2.26188 2.27814 2.27960 2.31627 2.31861 Alpha virt. eigenvalues -- 2.37238 2.41459 2.44860 2.45988 2.46408 Alpha virt. eigenvalues -- 2.48233 2.51088 2.55047 2.59078 2.63366 Alpha virt. eigenvalues -- 2.64873 2.67413 2.69191 2.70150 2.75473 Alpha virt. eigenvalues -- 2.76766 2.80344 2.88866 2.89670 2.94339 Alpha virt. eigenvalues -- 3.13275 3.13759 4.01195 4.12428 4.12773 Alpha virt. eigenvalues -- 4.22314 4.28833 4.36076 4.37990 4.44862 Alpha virt. eigenvalues -- 4.50901 4.60325 4.87094 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16816 -19.16815 -10.28602 -10.23738 -10.23677 1 1 C 1S 0.00003 0.00001 -0.00001 -0.00016 -0.00014 2 2S 0.00008 0.00000 -0.00003 -0.00021 -0.00032 3 2PX 0.00006 0.00003 -0.00004 -0.00009 -0.00005 4 2PY -0.00001 0.00000 -0.00001 -0.00005 0.00002 5 2PZ -0.00002 -0.00002 -0.00004 0.00014 0.00014 6 3S -0.00096 0.00009 0.00056 0.00021 0.00042 7 3PX -0.00010 -0.00001 0.00004 0.00015 0.00041 8 3PY -0.00029 0.00003 -0.00012 0.00018 0.00110 9 3PZ 0.00033 0.00003 -0.00013 -0.00010 0.00054 10 4XX 0.00008 0.00003 -0.00003 -0.00015 -0.00015 11 4YY 0.00005 0.00003 -0.00001 -0.00013 -0.00013 12 4ZZ 0.00003 0.00001 0.00000 -0.00014 -0.00013 13 4XY -0.00001 0.00001 -0.00001 0.00004 0.00008 14 4XZ -0.00001 -0.00001 0.00002 -0.00003 -0.00002 15 4YZ 0.00001 0.00000 0.00000 0.00004 -0.00001 16 2 C 1S -0.00002 0.00002 -0.00001 -0.00016 0.00014 17 2S -0.00008 0.00003 -0.00003 -0.00021 0.00032 18 2PX -0.00004 0.00005 -0.00004 -0.00009 0.00005 19 2PY -0.00001 0.00001 0.00001 0.00005 0.00003 20 2PZ 0.00001 -0.00002 -0.00004 0.00014 -0.00014 21 3S 0.00093 -0.00028 0.00056 0.00021 -0.00042 22 3PX 0.00009 -0.00004 0.00004 0.00015 -0.00041 23 3PY -0.00028 0.00008 0.00012 -0.00018 0.00110 24 3PZ -0.00030 0.00015 -0.00013 -0.00010 -0.00054 25 4XX -0.00007 0.00006 -0.00003 -0.00015 0.00015 26 4YY -0.00004 0.00004 -0.00001 -0.00013 0.00013 27 4ZZ -0.00003 0.00003 0.00000 -0.00014 0.00013 28 4XY -0.00002 0.00000 0.00001 -0.00004 0.00008 29 4XZ 0.00001 -0.00001 0.00002 -0.00003 0.00002 30 4YZ 0.00001 0.00000 0.00000 -0.00004 -0.00001 31 3 C 1S 0.00001 -0.00002 0.00003 -0.00009 0.00025 32 2S 0.00008 -0.00011 0.00008 -0.00040 0.00093 33 2PX -0.00002 0.00005 0.00004 -0.00006 0.00005 34 2PY 0.00001 0.00001 -0.00004 0.00007 -0.00013 35 2PZ -0.00001 0.00003 0.00002 -0.00002 0.00005 36 3S -0.00075 0.00072 -0.00054 0.00143 -0.00417 37 3PX 0.00001 -0.00015 -0.00018 0.00077 -0.00116 38 3PY 0.00032 -0.00027 0.00038 -0.00028 0.00133 39 3PZ 0.00009 -0.00031 -0.00029 -0.00005 -0.00027 40 4XX -0.00003 0.00002 0.00004 -0.00002 0.00012 41 4YY 0.00000 -0.00001 0.00003 -0.00018 0.00028 42 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 43 4XY 0.00000 0.00001 0.00002 -0.00008 0.00014 44 4XZ -0.00001 0.00001 -0.00002 -0.00008 0.00009 45 4YZ 0.00000 0.00002 0.00002 0.00000 -0.00001 46 4 C 1S -0.00002 0.00002 -0.00002 -0.00007 0.00005 47 2S -0.00010 0.00009 -0.00005 -0.00009 0.00007 48 2PX -0.00002 0.00000 -0.00004 -0.00013 0.00014 49 2PY 0.00000 -0.00002 0.00004 0.00003 0.00001 50 2PZ 0.00001 -0.00002 0.00000 0.00005 0.00002 51 3S 0.00072 -0.00064 0.00003 0.00021 0.00052 52 3PX 0.00038 -0.00028 0.00022 0.00031 -0.00031 53 3PY -0.00017 -0.00004 -0.00017 0.00004 -0.00019 54 3PZ 0.00010 -0.00014 0.00006 -0.00029 0.00052 55 4XX -0.00001 0.00000 -0.00002 -0.00005 0.00006 56 4YY -0.00001 0.00002 -0.00003 -0.00005 0.00004 57 4ZZ -0.00001 0.00002 -0.00002 -0.00003 0.00003 58 4XY 0.00000 -0.00001 0.00000 0.00003 0.00001 59 4XZ 0.00002 -0.00002 0.00002 -0.00002 0.00001 60 4YZ 0.00000 0.00000 -0.00001 0.00002 -0.00005 61 5 C 1S 0.00002 0.00001 -0.00002 -0.00007 -0.00005 62 2S 0.00012 0.00005 -0.00005 -0.00009 -0.00007 63 2PX 0.00001 -0.00001 -0.00004 -0.00013 -0.00014 64 2PY 0.00000 0.00002 -0.00004 -0.00003 0.00001 65 2PZ -0.00002 -0.00001 0.00000 0.00005 -0.00002 66 3S -0.00091 -0.00031 0.00003 0.00021 -0.00052 67 3PX -0.00046 -0.00011 0.00022 0.00031 0.00031 68 3PY -0.00014 0.00010 0.00017 -0.00004 -0.00019 69 3PZ -0.00015 -0.00009 0.00006 -0.00028 -0.00052 70 4XX 0.00001 0.00000 -0.00002 -0.00005 -0.00006 71 4YY 0.00002 0.00002 -0.00003 -0.00005 -0.00005 72 4ZZ 0.00002 0.00001 -0.00002 -0.00003 -0.00003 73 4XY 0.00000 0.00001 0.00000 -0.00003 0.00001 74 4XZ -0.00002 -0.00002 0.00002 -0.00002 -0.00001 75 4YZ 0.00000 0.00000 0.00001 -0.00002 -0.00005 76 6 C 1S -0.00001 -0.00001 0.00003 -0.00009 -0.00025 77 2S -0.00012 -0.00007 0.00008 -0.00040 -0.00093 78 2PX 0.00003 0.00004 0.00004 -0.00006 -0.00005 79 2PY 0.00000 -0.00001 0.00004 -0.00007 -0.00013 80 2PZ 0.00002 0.00002 0.00002 -0.00002 -0.00005 81 3S 0.00097 0.00038 -0.00054 0.00142 0.00418 82 3PX -0.00007 -0.00013 -0.00018 0.00077 0.00117 83 3PY 0.00040 0.00013 -0.00038 0.00027 0.00133 84 3PZ -0.00020 -0.00025 -0.00029 -0.00005 0.00027 85 4XX 0.00003 0.00001 0.00004 -0.00002 -0.00012 86 4YY 0.00000 -0.00001 0.00003 -0.00018 -0.00028 87 4ZZ 0.00000 0.00000 0.00002 -0.00010 -0.00022 88 4XY -0.00001 -0.00001 -0.00002 0.00008 0.00014 89 4XZ 0.00001 0.00000 -0.00002 -0.00008 -0.00009 90 4YZ -0.00001 -0.00002 -0.00002 0.00000 -0.00001 91 7 H 1S 0.00004 0.00001 -0.00003 0.00005 -0.00002 92 2S -0.00006 -0.00001 -0.00005 -0.00014 -0.00013 93 8 H 1S -0.00003 0.00002 -0.00003 0.00005 0.00002 94 2S 0.00005 -0.00003 -0.00005 -0.00014 0.00013 95 9 H 1S 0.00000 0.00000 0.00000 -0.00007 0.00009 96 2S -0.00005 0.00005 -0.00012 -0.00011 0.00006 97 10 H 1S -0.00005 0.00004 -0.00002 -0.00003 0.00004 98 2S 0.00002 -0.00001 0.00007 -0.00036 0.00027 99 11 H 1S 0.00000 0.00001 0.00002 0.00000 0.00004 100 2S -0.00010 0.00000 0.00011 0.00031 0.00036 101 12 H 1S 0.00000 0.00000 0.00000 -0.00007 -0.00009 102 2S 0.00006 0.00002 -0.00012 -0.00011 -0.00006 103 13 H 1S 0.00006 0.00002 -0.00002 -0.00003 -0.00004 104 2S -0.00003 0.00000 0.00007 -0.00036 -0.00027 105 14 H 1S 0.00000 0.00001 0.00002 0.00000 -0.00004 106 2S 0.00009 -0.00004 0.00011 0.00031 -0.00036 107 15 C 1S 0.00000 0.00002 0.99303 0.00002 0.00000 108 2S 0.00007 0.00036 0.04865 -0.00053 0.00000 109 2PX -0.00005 -0.00026 -0.00093 -0.00014 0.00000 110 2PY -0.00043 0.00009 0.00000 0.00000 0.00006 111 2PZ -0.00001 -0.00007 -0.00040 -0.00001 0.00000 112 3S -0.00054 -0.00272 -0.01346 0.00269 0.00000 113 3PX 0.00016 0.00080 0.00021 -0.00125 0.00000 114 3PY 0.00116 -0.00023 0.00000 0.00000 0.00003 115 3PZ 0.00002 0.00011 0.00041 -0.00115 0.00000 116 4XX 0.00003 0.00014 -0.00874 0.00017 0.00000 117 4YY 0.00007 0.00037 -0.00875 0.00004 0.00000 118 4ZZ 0.00001 0.00003 -0.00880 -0.00009 0.00000 119 4XY 0.00019 -0.00004 0.00000 0.00000 0.00004 120 4XZ 0.00001 0.00005 0.00006 0.00017 0.00000 121 4YZ 0.00006 -0.00001 0.00000 0.00000 0.00006 122 16 C 1S -0.00001 0.00000 -0.00012 0.70312 -0.70129 123 2S -0.00011 0.00027 -0.00037 0.03465 -0.03557 124 2PX -0.00018 0.00018 0.00006 0.00042 -0.00032 125 2PY -0.00006 0.00014 0.00013 0.00028 0.00007 126 2PZ -0.00015 0.00017 0.00003 0.00052 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-0.00637 -0.00612 147 4YY 0.00014 -0.00004 -0.00003 -0.00642 -0.00591 148 4ZZ 0.00006 -0.00002 -0.00006 -0.00634 -0.00608 149 4XY -0.00005 -0.00006 0.00004 -0.00009 0.00004 150 4XZ 0.00007 0.00003 0.00017 0.00020 0.00020 151 4YZ -0.00004 -0.00006 -0.00001 0.00008 0.00001 152 18 H 1S 0.00003 0.00017 -0.00017 -0.00001 0.00000 153 2S 0.00003 0.00013 0.00248 0.00023 0.00000 154 19 H 1S 0.00001 0.00011 0.00006 -0.00027 0.00008 155 2S 0.00008 0.00006 0.00031 0.00163 -0.00088 156 20 H 1S 0.00004 0.00011 0.00006 -0.00027 -0.00008 157 2S -0.00005 0.00008 0.00031 0.00163 0.00089 158 21 H 1S 0.00003 0.00013 -0.00010 -0.00021 0.00000 159 2S 0.00000 -0.00001 0.00276 -0.00014 0.00000 160 22 O 1S -0.55186 0.82517 -0.00006 -0.00003 0.00013 161 2S -0.01425 0.02145 0.00005 0.00011 0.00031 162 2PX 0.00008 -0.00010 -0.00010 0.00010 -0.00007 163 2PY 0.00051 -0.00071 0.00000 -0.00004 -0.00003 164 2PZ 0.00018 -0.00026 -0.00005 0.00003 -0.00003 165 3S -0.00753 0.01079 0.00094 -0.00008 -0.00324 166 3PX 0.00022 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1.99220 123 2S 0.70368 124 2PX 0.60643 125 2PY 0.75457 126 2PZ 0.64392 127 3S 0.48907 128 3PX 0.27369 129 3PY 0.17607 130 3PZ 0.24783 131 4XX -0.00673 132 4YY 0.00492 133 4ZZ -0.00147 134 4XY 0.01211 135 4XZ 0.01183 136 4YZ 0.01347 137 17 C 1S 1.99220 138 2S 0.70368 139 2PX 0.60644 140 2PY 0.75458 141 2PZ 0.64392 142 3S 0.48905 143 3PX 0.27369 144 3PY 0.17607 145 3PZ 0.24782 146 4XX -0.00673 147 4YY 0.00492 148 4ZZ -0.00147 149 4XY 0.01211 150 4XZ 0.01183 151 4YZ 0.01347 152 18 H 1S 0.54105 153 2S 0.30638 154 19 H 1S 0.52886 155 2S 0.31106 156 20 H 1S 0.52886 157 2S 0.31106 158 21 H 1S 0.54065 159 2S 0.33332 160 22 O 1S 1.99235 161 2S 0.89848 162 2PX 0.90465 163 2PY 0.96623 164 2PZ 1.04403 165 3S 1.01128 166 3PX 0.48634 167 3PY 0.56109 168 3PZ 0.60065 169 4XX 0.00299 170 4YY -0.00142 171 4ZZ -0.00756 172 4XY 0.00877 173 4XZ 0.00462 174 4YZ 0.00584 175 23 O 1S 1.99235 176 2S 0.89849 177 2PX 0.90464 178 2PY 0.96621 179 2PZ 1.04402 180 3S 1.01131 181 3PX 0.48636 182 3PY 0.56110 183 3PZ 0.60065 184 4XX 0.00298 185 4YY -0.00141 186 4ZZ -0.00756 187 4XY 0.00877 188 4XZ 0.00462 189 4YZ 0.00584 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863736 0.513835 -0.040453 -0.030116 -0.024797 0.567572 2 C 0.513835 4.863783 0.567551 -0.024796 -0.030120 -0.040453 3 C -0.040453 0.567551 4.996761 0.371231 -0.035089 -0.023077 4 C -0.030116 -0.024796 0.371231 5.075094 0.329147 -0.035094 5 C -0.024797 -0.030120 -0.035089 0.329147 5.075088 0.371242 6 C 0.567572 -0.040453 -0.023077 -0.035094 0.371242 4.996731 7 H 0.366954 -0.050073 0.005863 -0.000116 0.005622 -0.049077 8 H -0.050071 0.366955 -0.049077 0.005622 -0.000116 0.005863 9 H 0.007059 -0.038391 0.361727 -0.053191 0.005215 0.000197 10 H 0.000899 0.003490 -0.037707 0.356912 -0.028744 0.001630 11 H -0.005804 0.001827 0.002207 -0.035155 0.368639 -0.034288 12 H -0.038390 0.007059 0.000197 0.005215 -0.053192 0.361728 13 H 0.003489 0.000899 0.001628 -0.028743 0.356908 -0.037711 14 H 0.001828 -0.005808 -0.034290 0.368640 -0.035155 0.002204 15 C 0.002092 0.002093 0.001062 0.000003 0.000003 0.001061 16 C -0.027135 -0.014280 0.108687 -0.016335 -0.008677 -0.005097 17 C -0.014269 -0.027141 -0.005100 -0.008678 -0.016325 0.108674 18 H -0.000027 -0.000027 0.000224 -0.000003 -0.000003 0.000223 19 H 0.001155 -0.000241 -0.025387 -0.002065 0.000177 0.001566 20 H -0.000242 0.001155 0.001566 0.000178 -0.002067 -0.025382 21 H 0.000173 0.000173 -0.000104 0.000003 0.000003 -0.000104 22 O 0.002493 0.001626 -0.020445 0.000367 0.000172 -0.000063 23 O 0.001625 0.002495 -0.000064 0.000172 0.000367 -0.020440 7 8 9 10 11 12 1 C 0.366954 -0.050071 0.007059 0.000899 -0.005804 -0.038390 2 C -0.050073 0.366955 -0.038391 0.003490 0.001827 0.007059 3 C 0.005863 -0.049077 0.361727 -0.037707 0.002207 0.000197 4 C -0.000116 0.005622 -0.053191 0.356912 -0.035155 0.005215 5 C 0.005622 -0.000116 0.005215 -0.028744 0.368639 -0.053192 6 C -0.049077 0.005863 0.000197 0.001630 -0.034288 0.361728 7 H 0.612044 -0.007056 -0.000146 0.000016 -0.000064 -0.007911 8 H -0.007056 0.612041 -0.007911 -0.000185 -0.000002 -0.000146 9 H -0.000146 -0.007911 0.610158 -0.001212 -0.000109 -0.000003 10 H 0.000016 -0.000185 -0.001212 0.625242 0.004711 -0.000165 11 H -0.000064 -0.000002 -0.000109 0.004711 0.601478 -0.000543 12 H -0.007911 -0.000146 -0.000003 -0.000165 -0.000543 0.610158 13 H -0.000185 0.000016 -0.000165 -0.011487 -0.043452 -0.001210 14 H -0.000002 -0.000064 -0.000542 -0.043448 -0.010679 -0.000109 15 C 0.000109 0.000109 -0.000074 -0.000011 0.000000 -0.000074 16 C 0.000247 0.000047 -0.008927 -0.005287 0.000388 0.000944 17 C 0.000047 0.000247 0.000945 0.000464 0.002106 -0.008924 18 H 0.000088 0.000088 0.000003 -0.000001 0.000000 0.000003 19 H 0.000012 -0.000105 0.000007 0.007910 0.000014 -0.000045 20 H -0.000105 0.000012 -0.000045 -0.000510 -0.000275 0.000007 21 H 0.000002 0.000002 0.000000 0.000001 0.000000 0.000000 22 O -0.000013 0.000454 0.000695 0.000142 -0.000001 -0.000014 23 O 0.000454 -0.000013 -0.000014 -0.000004 -0.000024 0.000694 13 14 15 16 17 18 1 C 0.003489 0.001828 0.002092 -0.027135 -0.014269 -0.000027 2 C 0.000899 -0.005808 0.002093 -0.014280 -0.027141 -0.000027 3 C 0.001628 -0.034290 0.001062 0.108687 -0.005100 0.000224 4 C -0.028743 0.368640 0.000003 -0.016335 -0.008678 -0.000003 5 C 0.356908 -0.035155 0.000003 -0.008677 -0.016325 -0.000003 6 C -0.037711 0.002204 0.001061 -0.005097 0.108674 0.000223 7 H -0.000185 -0.000002 0.000109 0.000247 0.000047 0.000088 8 H 0.000016 -0.000064 0.000109 0.000047 0.000247 0.000088 9 H -0.000165 -0.000542 -0.000074 -0.008927 0.000945 0.000003 10 H -0.011487 -0.043448 -0.000011 -0.005287 0.000464 -0.000001 11 H -0.043452 -0.010679 0.000000 0.000388 0.002106 0.000000 12 H -0.001210 -0.000109 -0.000074 0.000944 -0.008924 0.000003 13 H 0.625255 0.004712 -0.000011 0.000464 -0.005291 -0.000001 14 H 0.004712 0.601473 0.000000 0.002106 0.000388 0.000000 15 C -0.000011 0.000000 4.653371 -0.062513 -0.062504 0.370045 16 C 0.000464 0.002106 -0.062513 4.925783 0.511399 0.005084 17 C -0.005291 0.000388 -0.062504 0.511399 4.925751 0.005083 18 H -0.000001 0.000000 0.370045 0.005084 0.005083 0.603135 19 H -0.000511 -0.000275 0.005511 0.363415 -0.045544 -0.000316 20 H 0.007914 0.000014 0.005512 -0.045550 0.363415 -0.000316 21 H 0.000001 0.000000 0.344934 0.005053 0.005053 -0.067665 22 O -0.000004 -0.000024 0.265687 0.232663 -0.040894 -0.034096 23 O 0.000142 -0.000001 0.265648 -0.040892 0.232664 -0.034092 19 20 21 22 23 1 C 0.001155 -0.000242 0.000173 0.002493 0.001625 2 C -0.000241 0.001155 0.000173 0.001626 0.002495 3 C -0.025387 0.001566 -0.000104 -0.020445 -0.000064 4 C -0.002065 0.000178 0.000003 0.000367 0.000172 5 C 0.000177 -0.002067 0.000003 0.000172 0.000367 6 C 0.001566 -0.025382 -0.000104 -0.000063 -0.020440 7 H 0.000012 -0.000105 0.000002 -0.000013 0.000454 8 H -0.000105 0.000012 0.000002 0.000454 -0.000013 9 H 0.000007 -0.000045 0.000000 0.000695 -0.000014 10 H 0.007910 -0.000510 0.000001 0.000142 -0.000004 11 H 0.000014 -0.000275 0.000000 -0.000001 -0.000024 12 H -0.000045 0.000007 0.000000 -0.000014 0.000694 13 H -0.000511 0.007914 0.000001 -0.000004 0.000142 14 H -0.000275 0.000014 0.000000 -0.000024 -0.000001 15 C 0.005511 0.005512 0.344934 0.265687 0.265648 16 C 0.363415 -0.045550 0.005053 0.232663 -0.040892 17 C -0.045544 0.363415 0.005053 -0.040894 0.232664 18 H -0.000316 -0.000316 -0.067665 -0.034096 -0.034092 19 H 0.566936 -0.000242 0.000720 -0.034866 0.002095 20 H -0.000242 0.566936 0.000720 0.002095 -0.034865 21 H 0.000720 0.000720 0.685920 -0.050464 -0.050451 22 O -0.034866 0.002095 -0.050464 8.198829 -0.046003 23 O 0.002095 -0.034865 -0.050451 -0.046003 8.198864 Mulliken charges: 1 1 C -0.101605 2 C -0.101610 3 C -0.147910 4 C -0.278292 5 C -0.278298 6 C -0.147904 7 H 0.123293 8 H 0.123293 9 H 0.124724 10 H 0.127345 11 H 0.149025 12 H 0.124721 13 H 0.127343 14 H 0.149029 15 C 0.207944 16 C 0.078412 17 C 0.078432 18 H 0.152569 19 H 0.160078 20 H 0.160075 21 H 0.126032 22 O -0.478337 23 O -0.478358 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021688 2 C 0.021683 3 C -0.023186 4 C -0.001918 5 C -0.001930 6 C -0.023184 15 C 0.486545 16 C 0.238490 17 C 0.238507 22 O -0.478337 23 O -0.478358 APT charges: 1 1 C -0.068024 2 C -0.068108 3 C 0.096409 4 C 0.094280 5 C 0.094288 6 C 0.096351 7 H 0.007980 8 H 0.007982 9 H -0.023348 10 H -0.045913 11 H -0.051919 12 H -0.023351 13 H -0.045916 14 H -0.051920 15 C 0.812931 16 C 0.311570 17 C 0.311607 18 H -0.052782 19 H 0.010301 20 H 0.010286 21 H -0.128386 22 O -0.647174 23 O -0.647144 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060044 2 C -0.060126 3 C 0.073061 4 C -0.003552 5 C -0.003547 6 C 0.073000 15 C 0.631763 16 C 0.321871 17 C 0.321893 22 O -0.647174 23 O -0.647144 Electronic spatial extent (au): = 1485.1643 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1278 Y= 0.0002 Z= -1.0836 Tot= 1.0911 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5590 YY= -66.3033 ZZ= -62.1437 XY= 0.0005 XZ= 2.8256 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4430 YY= -2.3013 ZZ= 1.8583 XY= 0.0005 XZ= 2.8256 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7662 YYY= 0.0001 ZZZ= -0.9063 XYY= -4.0792 XXY= 0.0007 XXZ= 0.4509 XZZ= 11.0207 YZZ= -0.0002 YYZ= -2.8067 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8864 YYYY= -453.5223 ZZZZ= -374.8338 XXXY= 0.0022 XXXZ= 18.8545 YYYX= 0.0024 YYYZ= -0.0011 ZZZX= 10.3937 ZZZY= -0.0018 XXYY= -281.2201 XXZZ= -255.2291 YYZZ= -134.5027 XXYZ= 0.0001 YYXZ= 1.1876 ZZXY= 0.0002 N-N= 6.491444098263D+02 E-N=-2.463396423115D+03 KE= 4.958692601785D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168155 29.026209 2 O -19.168150 29.026409 3 O -10.286025 15.888300 4 O -10.237381 15.880865 5 O -10.236773 15.892190 6 O -10.185784 15.881677 7 O -10.185614 15.887772 8 O -10.184997 15.891283 9 O -10.184982 15.885130 10 O -10.169177 15.876564 11 O -10.168687 15.886139 12 O -1.102113 2.290491 13 O -1.006412 2.783785 14 O -0.830583 1.393774 15 O -0.761108 1.732923 16 O -0.735992 1.473514 17 O -0.729958 1.511904 18 O -0.641463 1.871434 19 O -0.607861 1.697919 20 O -0.606736 1.503991 21 O -0.585295 1.405904 22 O -0.528815 1.344167 23 O -0.500663 1.235559 24 O -0.494693 0.988583 25 O -0.470845 1.372446 26 O -0.453101 1.129885 27 O -0.451440 1.557992 28 O -0.439875 1.455814 29 O -0.408474 1.373781 30 O -0.397517 1.222862 31 O -0.388486 1.335491 32 O -0.379542 1.737660 33 O -0.362673 1.576465 34 O -0.351207 2.031694 35 O -0.345833 1.372194 36 O -0.328527 2.080383 37 O -0.322524 1.473953 38 O -0.317249 1.376126 39 O -0.274656 1.485560 40 O -0.196481 1.364443 41 O -0.190501 1.731395 42 V -0.004620 1.485947 43 V 0.015437 1.609530 44 V 0.080999 0.915240 45 V 0.109306 1.687726 46 V 0.112673 1.183772 47 V 0.119641 0.934058 48 V 0.130579 1.027767 49 V 0.133837 1.168695 50 V 0.145648 1.769752 51 V 0.154506 1.476191 52 V 0.169646 1.340377 53 V 0.171659 1.165652 54 V 0.175187 1.481054 55 V 0.180022 1.674214 56 V 0.197237 1.279938 57 V 0.202996 1.210192 58 V 0.212493 2.247316 59 V 0.242897 1.377263 60 V 0.243187 1.426430 61 V 0.247894 1.298362 62 V 0.305770 1.659864 63 V 0.317429 1.461574 64 V 0.328684 1.784204 65 V 0.375843 2.420618 66 V 0.435523 1.974837 67 V 0.470776 1.836016 68 V 0.482678 1.849593 69 V 0.487317 1.723990 70 V 0.505728 1.943298 71 V 0.530405 2.090698 72 V 0.534081 2.107304 73 V 0.546817 2.682746 74 V 0.570175 2.010622 75 V 0.573648 2.105137 76 V 0.582501 1.892877 77 V 0.582921 2.333213 78 V 0.605970 2.037466 79 V 0.626445 1.941507 80 V 0.646687 2.544751 81 V 0.651717 2.585757 82 V 0.680281 2.396485 83 V 0.691785 2.207579 84 V 0.725477 2.419960 85 V 0.738151 2.502934 86 V 0.747141 2.102294 87 V 0.763056 2.595290 88 V 0.804862 2.689986 89 V 0.813046 2.493445 90 V 0.824728 2.636013 91 V 0.835677 2.550303 92 V 0.847798 2.543625 93 V 0.849115 2.717513 94 V 0.859087 2.467693 95 V 0.866604 2.758919 96 V 0.882273 2.477029 97 V 0.888053 2.763393 98 V 0.891083 2.716574 99 V 0.897243 2.421010 100 V 0.904015 2.640529 101 V 0.919505 2.645831 102 V 0.950537 2.581723 103 V 0.962277 2.723145 104 V 0.973363 2.502838 105 V 0.985620 2.701306 106 V 1.011378 2.627234 107 V 1.053424 2.444163 108 V 1.076067 2.863552 109 V 1.120470 2.670063 110 V 1.129649 2.449018 111 V 1.140315 2.491376 112 V 1.148077 2.912500 113 V 1.199617 2.731716 114 V 1.202984 2.410053 115 V 1.251509 2.443008 116 V 1.289958 2.613243 117 V 1.314360 3.089265 118 V 1.329299 2.513693 119 V 1.399938 2.550935 120 V 1.415042 2.593822 121 V 1.441409 2.613744 122 V 1.462980 2.614746 123 V 1.486736 2.665550 124 V 1.533146 2.751281 125 V 1.563775 2.815663 126 V 1.584180 2.784691 127 V 1.629015 2.826493 128 V 1.643988 2.794620 129 V 1.679923 2.875250 130 V 1.732405 2.883771 131 V 1.746856 2.873367 132 V 1.759812 3.108700 133 V 1.792123 3.008186 134 V 1.857994 3.081156 135 V 1.870919 3.167587 136 V 1.893785 3.375273 137 V 1.898645 3.266152 138 V 1.944171 3.272878 139 V 1.961285 3.454052 140 V 1.963130 3.439619 141 V 1.988868 3.731478 142 V 2.013115 3.677752 143 V 2.015453 3.676109 144 V 2.023247 3.500438 145 V 2.059202 3.569063 146 V 2.077805 3.498364 147 V 2.098815 3.469802 148 V 2.113573 3.535404 149 V 2.181301 3.674303 150 V 2.183798 3.631721 151 V 2.237818 3.551411 152 V 2.261884 3.625919 153 V 2.278139 3.580665 154 V 2.279596 3.533935 155 V 2.316265 3.724410 156 V 2.318612 3.591512 157 V 2.372382 3.754097 158 V 2.414585 3.847193 159 V 2.448601 3.809347 160 V 2.459885 3.794956 161 V 2.464080 3.874485 162 V 2.482331 3.840208 163 V 2.510878 4.035316 164 V 2.550465 3.953324 165 V 2.590777 4.382943 166 V 2.633660 4.414785 167 V 2.648727 4.252930 168 V 2.674131 4.230535 169 V 2.691908 4.389556 170 V 2.701495 4.314897 171 V 2.754728 4.306720 172 V 2.767655 4.287752 173 V 2.803438 4.638453 174 V 2.888657 4.501874 175 V 2.896704 4.659998 176 V 2.943393 4.756896 177 V 3.132746 4.935432 178 V 3.137586 4.878623 179 V 4.011946 10.924000 180 V 4.124276 10.774109 181 V 4.127730 10.127392 182 V 4.223135 10.317993 183 V 4.288335 10.231765 184 V 4.360758 10.435583 185 V 4.379897 10.329572 186 V 4.448624 10.394570 187 V 4.509005 10.502727 188 V 4.603254 10.567478 189 V 4.870940 11.529599 Total kinetic energy from orbitals= 4.958692601785D+02 Exact polarizability: 113.355 0.001 96.188 -1.768 0.000 95.221 Approx polarizability: 162.476 0.000 176.003 -16.890 0.003 166.127 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -520.9199 -6.3669 -4.6967 -4.5520 0.0004 0.0007 Low frequencies --- 0.0007 65.8699 110.9090 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1869319 6.7613008 5.4716302 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -520.9199 65.8594 110.9083 Red. masses -- 7.0577 3.4204 2.2859 Frc consts -- 1.1284 0.0087 0.0166 IR Inten -- 0.5120 0.3405 1.2923 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.03 -0.08 -0.09 -0.01 0.07 0.00 -0.02 2 6 0.01 -0.06 0.03 0.08 -0.09 0.01 0.07 0.00 -0.02 3 6 0.28 -0.09 -0.21 0.12 -0.04 0.03 0.03 0.00 -0.01 4 6 0.00 0.00 -0.01 -0.02 0.07 0.11 -0.02 0.00 0.04 5 6 0.00 0.00 -0.01 0.02 0.07 -0.11 -0.02 0.00 0.04 6 6 0.28 0.09 -0.21 -0.12 -0.04 -0.03 0.03 0.00 -0.01 7 1 -0.20 0.00 0.10 -0.16 -0.15 -0.02 0.11 0.00 -0.04 8 1 -0.20 0.00 0.10 0.16 -0.15 0.02 0.11 0.00 -0.03 9 1 0.13 -0.06 -0.10 0.21 -0.05 0.05 0.03 0.00 -0.02 10 1 -0.11 -0.01 -0.03 -0.20 0.21 0.13 -0.06 0.00 0.03 11 1 0.06 -0.02 0.15 -0.01 0.01 -0.33 -0.01 0.00 0.08 12 1 0.13 0.06 -0.10 -0.21 -0.05 -0.05 0.03 0.00 -0.02 13 1 -0.11 0.01 -0.03 0.20 0.21 -0.13 -0.06 0.00 0.03 14 1 0.06 0.02 0.15 0.01 0.01 0.33 -0.01 0.00 0.08 15 6 -0.02 0.00 -0.02 0.00 0.11 0.00 -0.13 0.00 0.24 16 6 -0.28 0.10 0.23 -0.03 -0.08 -0.07 0.00 0.00 -0.06 17 6 -0.28 -0.10 0.23 0.03 -0.08 0.07 0.00 0.00 -0.06 18 1 -0.03 0.00 -0.01 0.00 0.26 0.00 -0.55 0.00 0.35 19 1 0.21 -0.16 -0.19 -0.08 -0.19 -0.14 0.00 0.00 -0.06 20 1 0.21 0.16 -0.19 0.08 -0.19 0.14 0.00 0.00 -0.06 21 1 -0.01 0.00 0.01 0.00 0.03 0.00 0.13 0.00 0.62 22 8 -0.01 0.00 -0.02 -0.01 0.06 -0.17 0.00 0.01 -0.08 23 8 -0.01 0.00 -0.02 0.01 0.06 0.17 0.00 -0.01 -0.08 4 5 6 A A A Frequencies -- 131.8495 162.6265 167.5066 Red. masses -- 4.4021 2.6030 4.6645 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0284 0.0363 1.0786 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.04 0.04 -0.03 0.09 0.03 0.22 0.00 -0.13 2 6 0.08 -0.04 -0.04 0.04 0.09 -0.03 0.22 0.00 -0.13 3 6 0.24 -0.10 -0.12 0.03 0.02 -0.06 0.03 0.00 -0.08 4 6 0.14 -0.02 -0.08 -0.11 -0.01 0.09 -0.08 0.00 0.03 5 6 -0.14 -0.02 0.08 0.11 -0.01 -0.09 -0.08 0.00 0.03 6 6 -0.24 -0.10 0.12 -0.03 0.02 0.06 0.03 0.00 -0.08 7 1 -0.13 -0.04 0.07 -0.09 0.10 0.07 0.37 0.00 -0.21 8 1 0.13 -0.04 -0.07 0.09 0.10 -0.07 0.37 0.00 -0.21 9 1 0.32 -0.11 -0.16 0.05 0.02 -0.13 0.03 0.00 -0.10 10 1 0.22 -0.16 -0.11 -0.40 0.13 0.09 -0.18 0.00 0.01 11 1 -0.20 0.18 0.12 0.09 -0.18 -0.39 -0.05 0.00 0.14 12 1 -0.32 -0.11 0.16 -0.05 0.02 0.13 0.03 0.00 -0.10 13 1 -0.22 -0.16 0.11 0.40 0.13 -0.09 -0.18 0.00 0.01 14 1 0.20 0.18 -0.12 -0.10 -0.18 0.39 -0.05 0.00 0.14 15 6 0.00 0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 -0.01 16 6 -0.07 0.05 0.07 -0.04 -0.04 0.03 0.03 0.00 -0.05 17 6 0.07 0.05 -0.07 0.04 -0.04 -0.03 0.03 0.00 -0.05 18 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.20 0.00 -0.08 19 1 0.00 0.04 0.03 0.01 -0.04 0.01 0.13 0.02 -0.07 20 1 0.00 0.04 -0.03 0.00 -0.04 -0.01 0.13 -0.02 -0.07 21 1 0.00 0.17 0.00 0.00 0.11 0.00 -0.23 0.00 -0.25 22 8 -0.06 0.05 0.10 -0.09 -0.05 0.12 -0.14 -0.02 0.20 23 8 0.06 0.05 -0.10 0.09 -0.05 -0.12 -0.14 0.02 0.20 7 8 9 A A A Frequencies -- 232.5661 264.5616 391.1298 Red. masses -- 4.1731 4.1079 3.2718 Frc consts -- 0.1330 0.1694 0.2949 IR Inten -- 0.0752 0.7801 3.5636 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 -0.03 0.05 -0.01 0.08 -0.16 -0.01 0.05 2 6 -0.05 -0.01 0.03 0.05 0.01 0.08 -0.16 0.01 0.05 3 6 -0.07 0.06 0.07 0.05 0.01 0.09 0.14 -0.01 -0.04 4 6 0.05 0.12 -0.06 0.24 0.00 -0.07 0.01 0.01 0.10 5 6 -0.05 0.12 0.06 0.24 0.00 -0.07 0.01 -0.01 0.10 6 6 0.07 0.06 -0.07 0.05 -0.01 0.09 0.14 0.01 -0.04 7 1 0.08 -0.02 -0.06 0.01 -0.01 0.10 -0.33 0.02 0.16 8 1 -0.08 -0.02 0.06 0.01 0.01 0.10 -0.33 -0.02 0.16 9 1 -0.01 0.05 0.13 0.06 0.01 0.11 0.25 -0.03 -0.08 10 1 0.28 0.05 -0.04 0.43 0.00 -0.03 -0.19 0.01 0.06 11 1 -0.02 0.21 0.29 0.18 0.01 -0.29 0.05 0.02 0.30 12 1 0.01 0.05 -0.13 0.06 -0.01 0.11 0.25 0.03 -0.08 13 1 -0.28 0.05 0.04 0.43 0.00 -0.03 -0.19 -0.01 0.06 14 1 0.02 0.21 -0.29 0.18 -0.01 -0.29 0.05 -0.02 0.30 15 6 0.00 0.10 0.00 -0.15 0.00 -0.03 -0.03 0.00 -0.01 16 6 -0.08 -0.18 -0.03 -0.08 -0.01 -0.07 0.11 0.00 -0.17 17 6 0.08 -0.18 0.03 -0.08 0.01 -0.07 0.11 0.00 -0.17 18 1 0.00 0.12 0.00 -0.10 0.00 -0.05 0.02 0.00 -0.03 19 1 -0.15 -0.25 -0.05 -0.13 0.03 -0.02 0.16 0.03 -0.17 20 1 0.15 -0.25 0.05 -0.13 -0.03 -0.02 0.16 -0.03 -0.17 21 1 0.00 0.27 0.00 -0.18 0.00 -0.08 -0.08 0.00 -0.07 22 8 -0.20 -0.05 0.04 -0.16 0.00 0.00 -0.05 -0.01 0.04 23 8 0.20 -0.05 -0.04 -0.16 0.00 0.00 -0.05 0.01 0.04 10 11 12 A A A Frequencies -- 527.5152 549.2879 582.5667 Red. masses -- 3.2834 5.4810 3.8356 Frc consts -- 0.5383 0.9743 0.7670 IR Inten -- 3.0238 0.0082 1.1359 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.03 -0.08 -0.07 0.18 -0.20 -0.12 0.03 0.03 2 6 -0.23 0.03 0.08 0.07 0.18 0.20 0.12 0.03 -0.02 3 6 0.09 -0.02 -0.05 0.08 0.06 0.16 -0.07 0.03 0.04 4 6 0.01 0.02 0.01 0.16 -0.21 0.14 -0.03 -0.01 0.00 5 6 -0.01 0.02 -0.01 -0.16 -0.21 -0.14 0.03 -0.01 0.00 6 6 -0.09 -0.02 0.05 -0.08 0.06 -0.16 0.07 0.03 -0.04 7 1 0.52 0.08 -0.21 -0.04 0.02 -0.31 -0.28 0.00 0.09 8 1 -0.52 0.08 0.21 0.04 0.02 0.31 0.28 0.00 -0.09 9 1 -0.04 0.00 0.02 -0.09 0.07 -0.09 -0.04 0.03 -0.02 10 1 -0.13 0.05 -0.01 0.25 -0.16 0.18 0.10 -0.03 0.01 11 1 -0.07 0.03 -0.20 -0.17 -0.13 -0.06 0.06 -0.02 0.16 12 1 0.04 0.00 -0.02 0.09 0.07 0.09 0.04 0.03 0.02 13 1 0.13 0.05 0.01 -0.25 -0.16 -0.18 -0.10 -0.03 -0.01 14 1 0.07 0.03 0.20 0.17 -0.13 0.06 -0.06 -0.02 -0.16 15 6 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 -0.05 0.00 16 6 -0.12 -0.01 0.10 0.01 -0.02 -0.02 -0.20 -0.01 0.22 17 6 0.12 -0.01 -0.10 -0.01 -0.02 0.02 0.20 -0.01 -0.22 18 1 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 19 1 -0.05 -0.05 0.03 0.01 -0.04 -0.03 -0.36 0.05 0.34 20 1 0.05 -0.05 -0.03 -0.01 -0.04 0.03 0.36 0.05 -0.34 21 1 0.00 -0.08 0.00 0.00 0.03 0.00 0.00 -0.06 0.00 22 8 0.03 -0.01 -0.05 -0.02 -0.01 0.01 0.04 -0.01 -0.09 23 8 -0.03 -0.01 0.05 0.02 -0.01 -0.01 -0.04 -0.01 0.09 13 14 15 A A A Frequencies -- 597.3781 700.9939 744.6344 Red. masses -- 5.4916 1.1696 6.5824 Frc consts -- 1.1546 0.3386 2.1504 IR Inten -- 2.4063 19.8432 1.5286 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.03 -0.22 -0.05 -0.01 0.01 0.03 0.00 -0.01 2 6 -0.08 0.03 -0.22 -0.05 0.01 0.01 0.03 0.00 -0.01 3 6 0.02 0.32 -0.01 0.01 -0.04 -0.01 0.00 -0.01 0.00 4 6 0.13 0.05 0.14 0.00 0.01 0.00 0.00 -0.01 -0.01 5 6 0.13 -0.05 0.14 0.00 -0.01 0.00 0.00 0.01 -0.01 6 6 0.02 -0.32 -0.01 0.01 0.04 -0.01 0.00 0.01 0.00 7 1 -0.04 0.22 -0.08 0.37 0.04 -0.18 -0.20 -0.05 0.09 8 1 -0.04 -0.22 -0.08 0.37 -0.04 -0.18 -0.20 0.05 0.09 9 1 0.08 0.31 0.01 0.40 -0.10 -0.21 -0.17 0.02 0.07 10 1 -0.08 -0.04 0.05 0.00 0.02 0.00 -0.06 0.02 -0.01 11 1 0.09 0.10 0.21 0.00 0.00 0.00 0.01 0.03 0.06 12 1 0.08 -0.31 0.01 0.40 0.10 -0.21 -0.17 -0.02 0.07 13 1 -0.08 0.04 0.05 0.00 -0.02 0.00 -0.06 -0.02 -0.01 14 1 0.09 -0.10 0.21 0.00 0.00 0.00 0.01 -0.03 0.06 15 6 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.20 0.00 -0.07 16 6 -0.06 -0.02 0.08 0.01 -0.02 0.02 0.11 0.03 0.07 17 6 -0.06 0.02 0.08 0.01 0.02 0.02 0.11 -0.03 0.07 18 1 -0.02 0.00 0.00 -0.01 0.00 -0.01 -0.08 0.00 -0.12 19 1 -0.20 -0.01 0.15 -0.25 0.06 0.20 -0.01 -0.27 -0.12 20 1 -0.20 0.01 0.15 -0.25 -0.06 0.20 -0.01 0.27 -0.12 21 1 0.00 0.00 0.01 -0.03 0.00 -0.02 -0.38 0.00 -0.27 22 8 0.00 0.01 -0.01 0.00 0.03 0.00 0.01 0.39 -0.01 23 8 0.00 -0.01 -0.01 0.00 -0.03 0.00 0.01 -0.39 -0.01 16 17 18 A A A Frequencies -- 781.2010 817.5832 818.3666 Red. masses -- 1.1467 1.6017 1.5545 Frc consts -- 0.4123 0.6308 0.6134 IR Inten -- 15.4409 1.0225 26.5654 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.02 -0.07 -0.04 0.08 0.01 0.00 0.03 2 6 -0.04 0.00 0.02 0.07 -0.04 -0.08 -0.01 0.00 -0.03 3 6 -0.01 0.04 0.01 0.03 0.06 -0.02 0.01 0.00 -0.01 4 6 -0.02 0.02 0.03 0.06 -0.02 0.00 0.04 0.00 0.01 5 6 -0.02 -0.02 0.03 -0.06 -0.02 0.00 -0.04 0.00 -0.01 6 6 -0.01 -0.04 0.01 -0.03 0.06 0.02 -0.01 0.00 0.01 7 1 0.27 0.08 -0.09 0.28 0.01 -0.07 0.13 0.05 0.00 8 1 0.27 -0.08 -0.09 -0.28 0.01 0.07 -0.13 0.05 0.00 9 1 0.12 0.02 -0.03 -0.49 0.14 0.29 0.02 0.00 -0.02 10 1 0.19 -0.10 0.02 -0.10 -0.02 -0.04 -0.06 0.02 0.00 11 1 -0.05 -0.10 -0.20 -0.10 -0.01 -0.15 -0.07 0.02 -0.11 12 1 0.12 -0.02 -0.03 0.49 0.14 -0.29 -0.02 0.00 0.02 13 1 0.19 0.10 0.02 0.10 -0.02 0.04 0.06 0.02 0.00 14 1 -0.05 0.10 -0.20 0.10 -0.01 0.15 0.07 0.02 0.11 15 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 16 6 -0.01 0.02 0.00 -0.02 0.04 -0.01 0.12 -0.07 0.03 17 6 -0.01 -0.02 0.00 0.02 0.04 0.01 -0.12 -0.07 -0.03 18 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.02 0.00 19 1 0.38 -0.18 -0.33 0.00 0.02 -0.04 -0.40 0.20 0.48 20 1 0.38 0.18 -0.33 0.00 0.02 0.04 0.40 0.20 -0.48 21 1 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.11 0.00 22 8 0.00 0.01 0.00 -0.03 -0.03 -0.02 -0.01 0.03 -0.01 23 8 0.00 -0.01 0.00 0.03 -0.03 0.02 0.01 0.03 0.01 19 20 21 A A A Frequencies -- 837.5982 849.3890 866.8582 Red. masses -- 1.9910 1.6200 3.8486 Frc consts -- 0.8230 0.6886 1.7039 IR Inten -- 0.6363 1.7943 11.9650 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.06 -0.04 0.01 -0.01 0.04 0.01 -0.03 2 6 -0.02 -0.01 -0.06 -0.04 -0.01 -0.01 -0.04 0.01 0.03 3 6 -0.01 -0.07 -0.05 -0.06 -0.06 -0.01 0.01 -0.03 0.00 4 6 0.02 -0.12 0.13 0.11 -0.08 0.02 -0.01 0.00 0.01 5 6 0.02 0.12 0.13 0.11 0.08 0.02 0.01 0.00 -0.01 6 6 -0.01 0.07 -0.05 -0.06 0.06 -0.01 -0.01 -0.03 0.00 7 1 -0.09 -0.02 -0.05 0.26 -0.01 -0.19 -0.14 -0.01 0.05 8 1 -0.09 0.02 -0.05 0.26 0.01 -0.19 0.14 -0.01 -0.05 9 1 -0.17 -0.06 -0.12 -0.23 -0.04 0.00 0.21 -0.06 -0.11 10 1 0.34 -0.41 0.08 -0.18 0.16 0.06 0.02 0.00 0.01 11 1 0.04 -0.18 -0.22 0.09 0.31 0.29 0.02 0.01 0.04 12 1 -0.17 0.06 -0.12 -0.23 0.04 0.00 -0.21 -0.06 0.11 13 1 0.34 0.41 0.08 -0.18 -0.16 0.06 -0.02 0.00 -0.01 14 1 0.04 0.18 -0.22 0.09 -0.31 0.29 -0.02 0.01 -0.04 15 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.00 16 6 0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 0.20 -0.09 17 6 0.01 0.00 0.00 -0.01 0.00 0.01 0.01 0.20 0.09 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 19 1 -0.10 0.06 0.09 0.17 -0.10 -0.15 -0.31 0.38 0.16 20 1 -0.10 -0.06 0.09 0.17 0.10 -0.15 0.31 0.38 -0.16 21 1 -0.01 0.00 0.00 0.02 0.00 0.01 0.00 0.03 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 -0.11 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.13 0.11 22 23 24 A A A Frequencies -- 925.8622 961.4512 961.7332 Red. masses -- 2.1421 1.2948 1.7614 Frc consts -- 1.0819 0.7052 0.9599 IR Inten -- 0.6564 0.1792 0.7969 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.05 0.05 -0.02 -0.01 -0.12 0.04 -0.03 2 6 0.02 -0.04 0.05 0.06 0.02 -0.01 0.12 0.04 0.03 3 6 0.08 0.13 0.03 -0.08 0.00 0.01 -0.01 -0.10 0.00 4 6 -0.10 -0.04 -0.11 0.02 -0.03 0.01 -0.07 0.04 -0.01 5 6 0.10 -0.04 0.11 0.02 0.04 0.01 0.07 0.04 0.01 6 6 -0.08 0.13 -0.03 -0.08 0.00 0.01 0.02 -0.10 0.00 7 1 0.10 -0.23 -0.24 -0.31 -0.09 0.13 0.53 0.12 -0.32 8 1 -0.10 -0.23 0.24 -0.32 0.09 0.14 -0.53 0.12 0.32 9 1 0.26 0.11 0.08 0.40 -0.08 -0.35 0.04 -0.11 -0.11 10 1 -0.21 -0.25 -0.21 -0.01 0.03 0.03 0.09 0.06 0.03 11 1 0.16 -0.21 0.12 -0.02 0.15 0.01 0.08 0.07 0.11 12 1 -0.26 0.11 -0.08 0.40 0.08 -0.35 -0.05 -0.11 0.11 13 1 0.21 -0.25 0.21 -0.01 -0.03 0.03 -0.09 0.06 -0.03 14 1 -0.16 -0.21 -0.12 -0.02 -0.15 0.01 -0.08 0.07 -0.11 15 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 -0.03 0.00 16 6 0.02 -0.01 0.00 0.00 -0.03 0.03 0.00 0.01 -0.02 17 6 -0.02 -0.01 0.00 0.00 0.03 0.03 0.00 0.01 0.02 18 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 19 1 -0.05 0.03 0.06 0.09 -0.16 -0.12 -0.03 0.01 -0.01 20 1 0.05 0.03 -0.06 0.09 0.16 -0.12 0.03 0.00 0.01 21 1 0.00 0.02 0.00 0.02 0.00 0.01 0.00 -0.02 0.00 22 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.01 0.00 23 8 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.01 0.00 25 26 27 A A A Frequencies -- 972.1118 1008.1336 1016.8790 Red. masses -- 3.5434 1.7772 5.8224 Frc consts -- 1.9729 1.0642 3.5472 IR Inten -- 62.0118 6.3579 2.3100 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.02 0.00 0.06 -0.10 0.01 0.04 -0.03 2 6 0.02 0.02 0.02 0.00 0.06 0.10 0.01 -0.04 -0.03 3 6 0.00 -0.04 -0.01 0.06 -0.08 -0.02 -0.03 -0.02 0.02 4 6 -0.03 0.02 -0.01 -0.06 0.03 -0.06 0.02 0.03 0.01 5 6 0.03 0.02 0.01 0.06 0.03 0.06 0.02 -0.03 0.01 6 6 0.00 -0.04 0.01 -0.06 -0.08 0.02 -0.03 0.02 0.02 7 1 -0.01 0.02 -0.02 -0.33 -0.04 0.01 -0.08 0.05 0.02 8 1 0.01 0.02 0.02 0.33 -0.04 -0.01 -0.08 -0.05 0.02 9 1 -0.07 -0.03 0.00 -0.51 0.01 0.25 0.12 -0.05 0.04 10 1 0.02 0.03 0.00 -0.04 0.00 -0.07 0.05 0.09 0.05 11 1 0.02 0.03 0.02 0.05 0.05 0.05 -0.01 0.04 -0.02 12 1 0.07 -0.03 0.00 0.51 0.01 -0.25 0.12 0.05 0.04 13 1 -0.02 0.03 0.00 0.04 0.00 0.07 0.05 -0.09 0.05 14 1 -0.02 0.03 -0.02 -0.05 0.05 -0.05 -0.01 -0.04 -0.02 15 6 0.00 0.35 0.00 0.00 -0.03 0.00 0.39 0.00 0.14 16 6 0.05 0.00 0.08 0.02 -0.02 -0.02 -0.21 0.04 -0.18 17 6 -0.05 0.00 -0.08 -0.02 -0.02 0.02 -0.21 -0.04 -0.18 18 1 0.00 0.50 0.00 0.00 -0.05 0.00 0.32 0.00 0.16 19 1 0.38 0.25 0.15 -0.12 0.01 0.07 -0.22 0.12 -0.13 20 1 -0.38 0.25 -0.15 0.12 0.01 -0.07 -0.22 -0.12 -0.13 21 1 0.00 0.24 0.00 0.00 -0.01 0.00 0.42 0.00 0.20 22 8 0.06 -0.17 -0.02 -0.01 0.02 0.00 0.00 0.18 0.07 23 8 -0.06 -0.17 0.02 0.01 0.02 0.00 0.00 -0.18 0.07 28 29 30 A A A Frequencies -- 1024.9468 1051.8554 1072.3552 Red. masses -- 2.8536 2.0157 1.8901 Frc consts -- 1.7663 1.3140 1.2806 IR Inten -- 4.6123 5.3950 82.5564 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.12 0.13 0.04 -0.02 0.05 0.01 0.03 -0.01 2 6 0.01 0.12 0.13 -0.04 -0.02 -0.05 0.01 -0.03 -0.01 3 6 0.04 0.14 -0.04 0.08 0.04 -0.04 -0.04 0.01 0.01 4 6 -0.03 -0.15 -0.05 -0.10 -0.01 0.14 0.01 -0.01 0.01 5 6 -0.03 0.15 -0.05 0.10 -0.01 -0.14 0.01 0.01 0.01 6 6 0.04 -0.14 -0.04 -0.08 0.04 0.04 -0.04 -0.01 0.01 7 1 0.17 -0.11 0.07 0.06 -0.02 0.04 -0.03 0.10 0.05 8 1 0.17 0.11 0.07 -0.06 -0.02 -0.04 -0.03 -0.10 0.05 9 1 -0.19 0.16 -0.33 -0.12 0.07 0.08 0.13 -0.02 -0.06 10 1 -0.18 -0.30 -0.14 0.40 -0.13 0.19 0.02 0.05 0.04 11 1 -0.04 0.18 -0.05 0.21 0.05 0.40 -0.05 0.14 -0.04 12 1 -0.19 -0.16 -0.33 0.12 0.07 -0.08 0.13 0.02 -0.06 13 1 -0.18 0.30 -0.14 -0.40 -0.13 -0.19 0.02 -0.05 0.04 14 1 -0.04 -0.18 -0.05 -0.21 0.05 -0.40 -0.05 -0.14 -0.04 15 6 0.03 0.00 0.02 0.00 -0.01 0.00 -0.13 0.00 -0.01 16 6 -0.02 0.02 -0.03 0.03 -0.01 0.01 -0.06 0.10 -0.05 17 6 -0.02 -0.02 -0.03 -0.03 -0.01 -0.01 -0.06 -0.10 -0.05 18 1 0.04 0.00 0.01 0.00 0.00 0.00 0.05 0.00 -0.05 19 1 -0.05 0.10 0.04 0.01 0.01 0.03 0.27 0.52 0.16 20 1 -0.05 -0.10 0.04 -0.01 0.01 -0.03 0.27 -0.52 0.16 21 1 0.03 0.00 0.01 0.00 0.04 0.00 -0.20 0.00 -0.12 22 8 0.01 0.02 0.01 -0.01 0.00 -0.01 0.09 0.00 0.03 23 8 0.01 -0.02 0.01 0.01 0.00 0.01 0.09 0.00 0.03 31 32 33 A A A Frequencies -- 1080.2426 1111.3728 1163.9514 Red. masses -- 3.0200 1.7462 1.5056 Frc consts -- 2.0764 1.2708 1.2018 IR Inten -- 1.4118 4.7894 9.4166 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 -0.01 0.10 -0.04 0.00 0.00 0.00 2 6 0.01 0.00 0.01 -0.01 -0.10 -0.04 0.00 0.00 0.00 3 6 -0.01 -0.01 0.00 0.04 0.00 0.06 0.01 0.00 0.00 4 6 0.00 0.00 -0.02 -0.03 -0.11 -0.04 0.00 0.00 0.00 5 6 0.00 0.00 0.02 -0.03 0.11 -0.04 0.00 0.00 0.00 6 6 0.01 -0.01 0.00 0.04 0.00 0.06 0.01 0.00 0.00 7 1 -0.02 -0.02 -0.03 0.04 0.46 0.16 0.00 -0.03 -0.02 8 1 0.02 -0.02 0.03 0.04 -0.46 0.16 0.00 0.03 -0.02 9 1 -0.02 -0.01 -0.02 0.19 -0.02 0.24 0.01 0.00 0.05 10 1 -0.03 0.03 -0.01 -0.11 -0.18 -0.08 -0.02 -0.04 -0.02 11 1 -0.01 -0.03 -0.05 -0.08 0.24 -0.07 0.01 -0.02 0.01 12 1 0.02 -0.01 0.02 0.19 0.02 0.24 0.01 0.00 0.05 13 1 0.03 0.03 0.01 -0.11 0.18 -0.08 -0.02 0.04 -0.02 14 1 0.01 -0.03 0.05 -0.08 -0.24 -0.07 0.01 0.02 0.01 15 6 0.00 -0.14 0.00 0.01 0.00 0.00 -0.04 0.00 0.18 16 6 0.13 0.00 0.18 0.02 -0.01 0.01 -0.02 -0.03 -0.01 17 6 -0.13 0.00 -0.18 0.02 0.01 0.01 -0.02 0.03 -0.01 18 1 0.00 0.00 0.00 -0.03 0.00 0.00 0.71 0.00 0.01 19 1 0.60 -0.07 -0.08 -0.05 -0.08 -0.02 -0.07 -0.13 -0.07 20 1 -0.60 -0.07 0.07 -0.05 0.08 -0.02 -0.07 0.13 -0.07 21 1 0.00 0.28 0.00 0.03 0.00 0.02 -0.46 0.00 -0.42 22 8 -0.12 0.05 -0.09 -0.01 0.00 0.00 0.03 -0.02 -0.04 23 8 0.12 0.05 0.09 -0.01 0.00 0.00 0.03 0.02 -0.04 34 35 36 A A A Frequencies -- 1187.6618 1191.3246 1198.8865 Red. masses -- 1.1782 1.1627 1.9803 Frc consts -- 0.9792 0.9723 1.6771 IR Inten -- 64.9949 0.0073 236.0827 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.01 0.00 0.03 0.02 0.00 0.00 -0.01 2 6 0.01 -0.02 0.01 0.00 0.03 -0.02 0.00 0.00 -0.01 3 6 0.00 0.00 -0.02 0.02 -0.04 0.06 -0.01 0.00 0.00 4 6 -0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 5 6 -0.01 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 6 6 0.00 0.00 -0.02 -0.02 -0.04 -0.06 -0.01 0.00 0.00 7 1 0.06 0.37 0.22 0.06 0.36 0.21 -0.03 -0.21 -0.12 8 1 0.06 -0.37 0.22 -0.06 0.36 -0.21 -0.03 0.21 -0.12 9 1 -0.22 0.02 -0.34 0.24 -0.05 0.49 0.13 -0.01 0.19 10 1 0.14 0.28 0.14 -0.02 -0.07 -0.03 -0.05 -0.12 -0.05 11 1 -0.03 0.01 -0.04 0.04 -0.09 0.02 -0.04 0.10 -0.02 12 1 -0.22 -0.02 -0.34 -0.24 -0.05 -0.49 0.13 0.01 0.19 13 1 0.14 -0.28 0.14 0.02 -0.07 0.03 -0.05 0.12 -0.05 14 1 -0.03 -0.01 -0.04 -0.04 -0.09 -0.02 -0.04 -0.10 -0.02 15 6 0.04 0.00 0.04 0.00 0.00 0.00 0.11 0.00 0.06 16 6 0.03 0.01 0.02 0.00 0.00 0.00 0.06 0.04 0.06 17 6 0.03 -0.01 0.02 0.00 0.00 0.00 0.06 -0.04 0.06 18 1 0.12 0.00 0.02 0.00 -0.01 0.00 0.17 0.00 0.04 19 1 0.03 0.06 0.07 0.03 0.00 -0.01 0.37 0.35 0.20 20 1 0.03 -0.06 0.07 -0.03 0.00 0.01 0.37 -0.35 0.20 21 1 -0.03 0.00 -0.05 0.00 0.01 0.00 0.02 0.00 -0.05 22 8 -0.04 0.00 -0.03 0.00 0.00 0.00 -0.11 0.03 -0.08 23 8 -0.04 0.00 -0.03 0.00 0.00 0.00 -0.11 -0.03 -0.08 37 38 39 A A A Frequencies -- 1212.5256 1233.9261 1290.5943 Red. masses -- 1.0769 1.1030 1.0922 Frc consts -- 0.9328 0.9895 1.0718 IR Inten -- 0.3197 4.8057 3.6965 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 2 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 3 6 0.00 0.00 0.00 0.04 0.01 -0.03 0.02 0.00 -0.01 4 6 0.00 0.00 0.00 -0.02 0.00 0.03 0.04 0.00 -0.03 5 6 0.00 0.00 0.00 -0.02 0.00 0.03 -0.04 0.00 0.03 6 6 0.00 0.00 0.00 0.04 -0.01 -0.03 -0.02 0.00 0.01 7 1 0.00 0.01 0.00 -0.02 -0.17 -0.09 0.01 -0.02 -0.01 8 1 0.00 0.01 0.00 -0.02 0.17 -0.09 -0.01 -0.02 0.01 9 1 0.00 0.00 0.00 0.00 0.02 0.13 -0.02 0.01 -0.01 10 1 0.00 0.00 0.00 0.15 0.22 0.15 0.09 0.42 0.14 11 1 0.00 0.00 0.00 -0.25 0.43 -0.28 0.16 -0.48 0.15 12 1 0.00 0.00 0.00 0.00 -0.02 0.13 0.02 0.01 0.01 13 1 0.00 0.00 0.00 0.15 -0.22 0.15 -0.09 0.42 -0.14 14 1 0.00 0.00 0.00 -0.25 -0.43 -0.28 -0.16 -0.48 -0.15 15 6 0.00 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 16 6 0.02 0.00 0.03 0.01 0.00 0.00 -0.01 -0.01 -0.01 17 6 -0.02 0.00 -0.03 0.01 0.00 0.00 0.01 -0.01 0.01 18 1 0.00 0.74 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 19 1 -0.03 -0.08 -0.02 -0.11 -0.06 -0.01 0.03 0.06 0.04 20 1 0.03 -0.08 0.02 -0.11 0.06 -0.01 -0.03 0.06 -0.04 21 1 0.00 -0.65 0.00 -0.01 0.00 0.00 0.00 -0.05 0.00 22 8 -0.01 0.01 0.03 0.01 -0.01 0.01 0.00 0.00 0.00 23 8 0.01 0.01 -0.03 0.01 0.01 0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1305.0166 1324.0149 1370.2906 Red. masses -- 1.2559 1.9313 1.3238 Frc consts -- 1.2602 1.9947 1.4646 IR Inten -- 0.5263 9.8643 0.9090 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.05 0.06 -0.01 -0.03 -0.02 2 6 0.00 0.00 0.00 0.02 -0.05 0.06 0.01 -0.03 0.02 3 6 0.00 0.00 0.00 -0.06 -0.02 -0.08 0.01 -0.01 0.03 4 6 0.00 0.00 -0.01 0.06 0.13 0.05 0.05 0.08 0.05 5 6 0.00 0.00 0.01 0.06 -0.13 0.05 -0.05 0.08 -0.05 6 6 0.00 0.00 0.00 -0.06 0.02 -0.08 -0.01 -0.01 -0.03 7 1 0.00 0.01 0.01 0.04 0.14 0.12 0.03 0.23 0.13 8 1 0.00 0.01 -0.01 0.04 -0.14 0.12 -0.03 0.23 -0.13 9 1 0.00 0.00 -0.01 -0.06 -0.02 -0.03 -0.16 -0.01 -0.28 10 1 0.00 0.07 0.02 -0.23 -0.42 -0.23 -0.18 -0.35 -0.17 11 1 0.02 -0.06 0.03 -0.13 0.27 -0.13 0.13 -0.29 0.13 12 1 0.00 0.00 0.01 -0.06 0.02 -0.03 0.16 -0.01 0.28 13 1 0.00 0.07 -0.02 -0.23 0.42 -0.23 0.18 -0.35 0.17 14 1 -0.02 -0.06 -0.03 -0.13 -0.27 -0.14 -0.13 -0.29 -0.13 15 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.06 0.06 0.05 0.02 0.03 0.00 0.00 0.00 0.00 17 6 -0.06 0.06 -0.05 0.02 -0.03 0.00 0.00 0.00 0.00 18 1 0.00 0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 19 1 -0.36 -0.46 -0.22 -0.14 -0.07 -0.02 0.01 0.00 0.00 20 1 0.36 -0.46 0.22 -0.14 0.07 -0.02 -0.01 0.00 0.00 21 1 0.00 0.40 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 22 8 0.02 -0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 -0.02 -0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1405.1385 1459.6648 1461.2723 Red. masses -- 1.5824 1.3464 2.8435 Frc consts -- 1.8408 1.6902 3.5774 IR Inten -- 2.7882 5.4414 58.7803 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 -0.02 0.00 0.00 0.00 0.01 0.09 0.05 2 6 0.00 -0.06 0.02 0.00 0.00 0.00 0.01 -0.09 0.05 3 6 0.06 0.04 0.08 0.00 0.00 0.00 -0.06 0.06 -0.05 4 6 -0.06 -0.05 -0.06 0.00 0.00 0.00 0.01 -0.07 0.00 5 6 0.06 -0.05 0.06 0.00 0.00 0.00 0.01 0.07 0.00 6 6 -0.06 0.04 -0.08 0.00 0.00 0.00 -0.06 -0.06 -0.05 7 1 0.06 0.40 0.25 0.00 0.01 0.01 0.01 -0.12 -0.08 8 1 -0.06 0.40 -0.25 0.00 0.01 -0.01 0.01 0.12 -0.08 9 1 -0.15 0.05 -0.32 -0.01 0.00 -0.01 0.18 0.04 0.10 10 1 0.11 0.23 0.08 0.01 0.00 0.00 0.02 0.20 0.10 11 1 -0.06 0.18 -0.09 -0.01 0.01 -0.01 0.12 -0.24 0.05 12 1 0.15 0.05 0.32 0.01 0.00 0.01 0.18 -0.04 0.10 13 1 -0.11 0.23 -0.08 -0.01 0.00 0.00 0.02 -0.20 0.10 14 1 0.06 0.18 0.09 0.01 0.01 0.01 0.12 0.24 0.05 15 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.02 0.00 0.03 16 6 0.00 0.00 0.00 -0.05 -0.03 -0.04 0.07 0.23 0.01 17 6 0.00 0.00 0.00 0.04 -0.03 0.04 0.07 -0.23 0.01 18 1 0.00 -0.04 0.00 0.00 0.65 0.00 -0.01 0.00 0.03 19 1 0.00 0.00 0.00 0.11 0.15 0.05 -0.41 -0.16 -0.17 20 1 0.00 0.00 0.00 -0.10 0.15 -0.05 -0.41 0.16 -0.17 21 1 0.00 -0.03 0.00 0.00 0.69 0.00 -0.05 0.00 -0.07 22 8 0.00 0.00 0.00 0.04 0.02 0.02 -0.02 -0.03 -0.01 23 8 0.00 0.00 0.00 -0.04 0.02 -0.02 -0.02 0.03 -0.01 46 47 48 A A A Frequencies -- 1483.5642 1518.1609 1539.0085 Red. masses -- 1.8470 1.0984 1.2156 Frc consts -- 2.3951 1.4916 1.6963 IR Inten -- 9.7114 0.8048 9.8866 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.12 -0.04 -0.01 -0.01 -0.02 0.00 -0.04 -0.02 2 6 -0.02 -0.12 -0.04 0.01 -0.01 0.02 0.00 0.04 -0.02 3 6 0.06 0.00 0.13 0.00 0.01 -0.01 0.01 -0.01 0.02 4 6 -0.01 0.03 -0.01 0.03 -0.04 0.03 -0.04 0.04 -0.04 5 6 -0.01 -0.03 -0.01 -0.03 -0.04 -0.03 -0.04 -0.04 -0.04 6 6 0.06 0.00 0.13 0.00 0.01 0.01 0.01 0.01 0.02 7 1 -0.07 -0.25 -0.26 0.00 0.06 0.02 0.00 0.03 0.02 8 1 -0.07 0.25 -0.26 0.00 0.06 -0.02 0.00 -0.03 0.02 9 1 -0.22 0.01 -0.48 0.01 0.01 0.02 -0.02 -0.01 -0.01 10 1 -0.11 -0.10 -0.09 -0.45 0.21 0.01 0.44 -0.23 -0.02 11 1 -0.06 0.07 -0.08 0.01 0.24 0.43 0.00 0.25 0.42 12 1 -0.22 -0.01 -0.48 -0.01 0.01 -0.02 -0.02 0.01 -0.01 13 1 -0.11 0.10 -0.09 0.45 0.21 -0.01 0.44 0.23 -0.02 14 1 -0.06 -0.07 -0.08 -0.01 0.24 -0.43 0.00 -0.25 0.42 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 16 6 0.01 0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 17 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 18 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.01 19 1 -0.04 -0.02 -0.04 0.02 0.01 0.00 -0.07 -0.03 -0.05 20 1 -0.04 0.02 -0.04 -0.02 0.01 0.00 -0.07 0.03 -0.05 21 1 -0.01 0.00 -0.01 0.00 0.01 0.00 -0.02 0.00 -0.03 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 49 50 51 A A A Frequencies -- 1568.9833 1573.4996 1613.1417 Red. masses -- 2.7064 1.2320 3.8024 Frc consts -- 3.9254 1.7972 5.8298 IR Inten -- 18.6227 1.2364 1.7831 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.19 0.09 0.00 -0.05 -0.02 0.07 0.12 0.22 2 6 0.02 -0.19 0.09 0.00 0.05 -0.02 -0.07 0.12 -0.21 3 6 -0.03 0.08 -0.09 0.01 -0.02 0.02 0.08 -0.09 0.21 4 6 -0.02 -0.02 -0.01 0.00 0.01 0.00 -0.02 0.01 -0.03 5 6 -0.02 0.02 -0.01 0.00 -0.01 0.00 0.02 0.01 0.03 6 6 -0.03 -0.08 -0.09 0.01 0.02 0.02 -0.08 -0.09 -0.21 7 1 -0.01 -0.17 -0.13 0.00 0.04 0.03 0.00 -0.44 -0.09 8 1 -0.01 0.17 -0.13 0.00 -0.04 0.03 0.00 -0.44 0.09 9 1 0.03 0.08 0.00 -0.01 -0.02 0.00 -0.15 -0.10 -0.24 10 1 0.31 -0.01 0.06 -0.07 0.00 -0.02 -0.21 0.00 -0.07 11 1 0.06 0.04 0.26 -0.01 0.00 -0.06 0.03 0.05 0.13 12 1 0.03 -0.08 0.00 -0.01 0.02 0.00 0.15 -0.10 0.24 13 1 0.31 0.01 0.06 -0.07 0.00 -0.02 0.21 0.00 0.07 14 1 0.06 -0.04 0.26 -0.01 0.00 -0.06 -0.03 0.05 -0.13 15 6 -0.06 0.00 -0.03 -0.08 0.00 -0.03 0.00 0.00 0.00 16 6 0.00 -0.13 -0.01 0.01 0.05 0.01 -0.01 0.00 0.00 17 6 0.00 0.13 -0.01 0.01 -0.05 0.01 0.01 0.00 0.00 18 1 0.38 0.00 -0.12 0.67 0.00 -0.19 0.00 0.00 0.00 19 1 0.08 0.05 0.13 -0.04 -0.02 -0.04 0.02 -0.01 -0.02 20 1 0.08 -0.05 0.13 -0.04 0.02 -0.04 -0.02 -0.01 0.02 21 1 0.23 0.00 0.35 0.38 0.00 0.57 0.00 0.00 0.00 22 8 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 23 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2966.7587 3016.4993 3032.3269 Red. masses -- 1.0723 1.0614 1.0605 Frc consts -- 5.5609 5.6902 5.7450 IR Inten -- 203.7069 36.2164 76.4992 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.04 -0.03 0.02 -0.03 0.03 -0.02 5 6 0.00 0.00 0.00 -0.04 -0.03 -0.02 -0.03 -0.03 -0.02 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 10 1 0.00 0.00 0.01 0.09 0.13 -0.36 -0.10 -0.15 0.41 11 1 0.01 0.00 0.00 0.53 0.18 -0.15 0.49 0.16 -0.14 12 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 13 1 0.00 0.00 0.01 -0.09 0.13 0.36 -0.10 0.16 0.42 14 1 0.01 0.00 0.00 -0.53 0.18 0.15 0.49 -0.16 -0.14 15 6 -0.07 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 0.00 0.16 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.79 0.00 -0.58 0.00 0.00 0.00 -0.01 0.00 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3033.4159 3058.2822 3111.3869 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9810 6.0807 6.2501 IR Inten -- 3.7260 54.7761 40.9839 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.04 0.01 -0.05 0.04 0.00 -0.05 0.00 0.00 0.00 5 6 -0.04 0.01 0.05 0.04 0.00 -0.05 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 1 -0.11 -0.21 0.54 -0.10 -0.19 0.49 0.00 0.00 0.00 11 1 0.36 0.13 -0.09 -0.42 -0.15 0.10 0.00 0.00 0.00 12 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 1 0.11 -0.20 -0.53 -0.10 0.19 0.49 0.00 0.00 0.00 14 1 -0.35 0.13 0.08 -0.42 0.15 0.10 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.09 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.22 0.00 0.96 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 0.07 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3160.3519 3163.3308 3182.7964 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 17.9950 2.4081 29.6980 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 0.01 -0.01 0.01 -0.02 0.02 -0.04 2 6 0.01 0.01 0.02 0.01 0.01 0.01 0.02 0.02 0.04 3 6 -0.01 -0.05 0.00 -0.01 -0.06 0.00 0.00 0.03 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.05 0.00 -0.01 0.06 0.00 0.00 0.03 0.00 7 1 0.13 -0.16 0.24 -0.08 0.11 -0.16 0.26 -0.31 0.49 8 1 -0.13 -0.16 -0.24 -0.08 -0.11 -0.16 -0.26 -0.31 -0.49 9 1 0.09 0.62 -0.03 0.09 0.66 -0.03 -0.04 -0.31 0.02 10 1 0.00 0.01 -0.02 0.00 0.01 -0.03 0.00 0.00 0.01 11 1 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 12 1 -0.08 0.62 0.03 0.09 -0.67 -0.03 0.04 -0.31 -0.02 13 1 0.00 0.01 0.02 0.00 -0.01 -0.03 0.00 0.00 -0.01 14 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3198.6281 3240.2514 3259.6330 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6113 6.7381 6.9028 IR Inten -- 25.2859 0.3581 8.2252 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.27 -0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.03 0.20 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 10 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.03 -0.20 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 13 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.02 0.04 -0.04 0.02 -0.04 0.04 17 6 0.00 0.00 0.00 0.02 0.04 0.04 0.02 0.04 0.04 18 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 19 1 0.00 0.00 0.00 0.21 -0.43 0.52 -0.20 0.44 -0.51 20 1 0.00 0.00 0.00 -0.21 -0.43 -0.51 -0.20 -0.44 -0.51 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.909121806.446431945.94106 X 0.99964 0.00000 0.02685 Y 0.00000 1.00000 0.00000 Z -0.02685 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.04795 0.04451 Rotational constants (GHZ): 1.95338 0.99906 0.92744 1 imaginary frequencies ignored. Zero-point vibrational energy 507884.2 (Joules/Mol) 121.38724 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.76 159.57 189.70 233.98 241.00 (Kelvin) 334.61 380.64 562.75 758.98 790.30 838.18 859.49 1008.57 1071.36 1123.97 1176.32 1177.45 1205.12 1222.08 1247.21 1332.11 1383.31 1383.72 1398.65 1450.48 1463.06 1474.67 1513.38 1542.88 1554.23 1599.02 1674.66 1708.78 1714.05 1724.93 1744.55 1775.34 1856.88 1877.63 1904.96 1971.54 2021.68 2100.13 2102.44 2134.52 2184.29 2214.29 2257.41 2263.91 2320.95 4268.50 4340.06 4362.84 4364.40 4400.18 4476.59 4547.04 4551.32 4579.33 4602.11 4661.99 4689.88 Zero-point correction= 0.193443 (Hartree/Particle) Thermal correction to Energy= 0.202931 Thermal correction to Enthalpy= 0.203876 Thermal correction to Gibbs Free Energy= 0.158434 Sum of electronic and zero-point Energies= -500.297144 Sum of electronic and thermal Energies= -500.287655 Sum of electronic and thermal Enthalpies= -500.286711 Sum of electronic and thermal Free Energies= -500.332152 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.341 36.671 95.639 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.564 Vibrational 125.564 30.709 25.107 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.940 3.253 Vibration 3 0.612 1.922 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.624 1.882 2.463 Vibration 6 0.653 1.791 1.859 Vibration 7 0.671 1.738 1.631 Vibration 8 0.759 1.489 0.996 Vibration 9 0.882 1.189 0.593 Vibration 10 0.905 1.141 0.546 Vibration 11 0.939 1.069 0.481 Vibration 12 0.955 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.133461D-72 -72.874646 -167.800074 Total V=0 0.126682D+17 16.102714 37.077869 Vib (Bot) 0.280631D-86 -86.551864 -199.293032 Vib (Bot) 1 0.313327D+01 0.495998 1.142077 Vib (Bot) 2 0.184632D+01 0.266307 0.613194 Vib (Bot) 3 0.154548D+01 0.189062 0.435332 Vib (Bot) 4 0.124212D+01 0.094163 0.216817 Vib (Bot) 5 0.120406D+01 0.080650 0.185703 Vib (Bot) 6 0.845937D+00 -0.072662 -0.167310 Vib (Bot) 7 0.732506D+00 -0.135189 -0.311284 Vib (Bot) 8 0.458635D+00 -0.338533 -0.779500 Vib (Bot) 9 0.303875D+00 -0.517305 -1.191138 Vib (Bot) 10 0.285897D+00 -0.543790 -1.252123 Vib (Bot) 11 0.260898D+00 -0.583530 -1.343627 Vib (Bot) 12 0.250632D+00 -0.600963 -1.383768 Vib (V=0) 0.266377D+03 2.425496 5.584911 Vib (V=0) 1 0.367291D+01 0.565011 1.300985 Vib (V=0) 2 0.241282D+01 0.382526 0.880798 Vib (V=0) 3 0.212434D+01 0.327225 0.753463 Vib (V=0) 4 0.183898D+01 0.264576 0.609208 Vib (V=0) 5 0.180375D+01 0.256177 0.589870 Vib (V=0) 6 0.148265D+01 0.171040 0.393834 Vib (V=0) 7 0.138688D+01 0.142040 0.327060 Vib (V=0) 8 0.117849D+01 0.071325 0.164232 Vib (V=0) 9 0.108510D+01 0.035469 0.081671 Vib (V=0) 10 0.107597D+01 0.031799 0.073219 Vib (V=0) 11 0.106397D+01 0.026931 0.062012 Vib (V=0) 12 0.105930D+01 0.025019 0.057608 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645117D+06 5.809638 13.377187 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000506 -0.000000236 -0.000000370 2 6 -0.000000200 0.000000195 -0.000001147 3 6 -0.000000193 0.000000637 0.000000621 4 6 -0.000000360 0.000000183 -0.000000778 5 6 0.000001261 0.000000111 -0.000001558 6 6 -0.000000805 -0.000000346 -0.000000322 7 1 -0.000001118 0.000000122 -0.000000121 8 1 -0.000001311 -0.000000007 -0.000000031 9 1 -0.000000610 -0.000000002 0.000000604 10 1 0.000001454 -0.000000372 -0.000001101 11 1 0.000000231 0.000000082 -0.000001226 12 1 -0.000000285 -0.000000206 -0.000000553 13 1 0.000000567 -0.000000142 -0.000000850 14 1 0.000000306 0.000000309 -0.000002083 15 6 0.000000531 -0.000030428 -0.000001157 16 6 0.000006805 -0.000002948 0.000001174 17 6 -0.000000819 -0.000003145 -0.000004451 18 1 0.000000472 0.000003183 0.000001931 19 1 0.000000813 -0.000001997 -0.000000680 20 1 0.000001015 -0.000000871 0.000000428 21 1 -0.000000346 -0.000005631 0.000001536 22 8 -0.000015077 0.000020444 0.000006301 23 8 0.000007162 0.000021065 0.000003834 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030428 RMS 0.000005758 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000019145 RMS 0.000002497 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03048 0.00063 0.00207 0.00348 0.00460 Eigenvalues --- 0.01312 0.01323 0.01420 0.01621 0.01926 Eigenvalues --- 0.02134 0.02343 0.02537 0.02912 0.02988 Eigenvalues --- 0.03514 0.04053 0.04216 0.04450 0.04632 Eigenvalues --- 0.04969 0.05212 0.05370 0.05407 0.07163 Eigenvalues --- 0.07386 0.08133 0.08404 0.08443 0.09061 Eigenvalues --- 0.09927 0.10479 0.10636 0.11631 0.11815 Eigenvalues --- 0.11895 0.13269 0.14273 0.18201 0.19475 Eigenvalues --- 0.24539 0.25586 0.26776 0.27963 0.28374 Eigenvalues --- 0.31354 0.31973 0.32373 0.32978 0.33212 Eigenvalues --- 0.33249 0.33663 0.34738 0.35392 0.35397 Eigenvalues --- 0.35803 0.35975 0.37098 0.37100 0.40586 Eigenvalues --- 0.42543 0.43451 0.44315 Eigenvectors required to have negative eigenvalues: R8 R16 D73 D75 D79 1 -0.56948 -0.56942 -0.17307 0.17307 0.15252 D82 D11 D5 D17 D44 1 -0.15251 0.12040 -0.12039 -0.11463 0.11463 Angle between quadratic step and forces= 78.40 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016644 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66723 0.00000 0.00000 0.00000 0.00000 2.66722 R2 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 2.61307 0.00000 0.00000 -0.00001 -0.00001 2.61306 R5 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R6 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R7 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R8 4.34822 0.00000 0.00000 0.00010 0.00010 4.34832 R9 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R10 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R11 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R12 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R13 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R14 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R15 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R16 4.34850 0.00000 0.00000 -0.00018 -0.00018 4.34832 R17 2.06656 0.00000 0.00000 -0.00001 -0.00001 2.06655 R18 2.08725 0.00000 0.00000 0.00001 0.00001 2.08725 R19 2.68432 0.00002 0.00000 0.00008 0.00008 2.68440 R20 2.68450 -0.00002 0.00000 -0.00011 -0.00011 2.68440 R21 2.61424 0.00000 0.00000 0.00001 0.00001 2.61425 R22 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R23 2.63212 0.00000 0.00000 0.00000 0.00000 2.63212 R24 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R25 2.63209 0.00000 0.00000 0.00004 0.00004 2.63212 A1 2.06894 0.00000 0.00000 -0.00001 -0.00001 2.06893 A2 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A3 2.09667 0.00000 0.00000 0.00001 0.00001 2.09668 A4 2.06892 0.00000 0.00000 0.00001 0.00001 2.06893 A5 2.09025 0.00000 0.00000 0.00000 0.00000 2.09024 A6 2.09669 0.00000 0.00000 -0.00001 -0.00001 2.09668 A7 2.10604 0.00000 0.00000 0.00003 0.00003 2.10607 A8 2.07696 0.00000 0.00000 -0.00001 -0.00001 2.07695 A9 1.69855 0.00000 0.00000 -0.00006 -0.00006 1.69849 A10 2.02368 0.00000 0.00000 0.00000 0.00000 2.02368 A11 1.64397 0.00000 0.00000 -0.00003 -0.00003 1.64394 A12 1.73622 0.00000 0.00000 0.00004 0.00004 1.73626 A13 1.96918 0.00000 0.00000 0.00000 0.00000 1.96917 A14 1.92275 0.00000 0.00000 -0.00001 -0.00001 1.92274 A15 1.88595 0.00000 0.00000 0.00002 0.00002 1.88597 A16 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A17 1.90562 0.00000 0.00000 0.00001 0.00001 1.90562 A18 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A19 1.96917 0.00000 0.00000 0.00001 0.00001 1.96917 A20 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A21 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A22 1.88598 0.00000 0.00000 -0.00001 -0.00001 1.88597 A23 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A24 1.83824 0.00000 0.00000 0.00001 0.00001 1.83825 A25 2.10609 0.00000 0.00000 -0.00002 -0.00002 2.10607 A26 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A27 1.69850 0.00000 0.00000 -0.00001 -0.00001 1.69849 A28 2.02369 0.00000 0.00000 0.00000 0.00000 2.02368 A29 1.64387 0.00000 0.00000 0.00006 0.00006 1.64394 A30 1.73627 0.00000 0.00000 -0.00001 -0.00001 1.73626 A31 1.93002 0.00000 0.00000 0.00003 0.00003 1.93005 A32 1.91225 0.00000 0.00000 -0.00005 -0.00005 1.91220 A33 1.91215 0.00000 0.00000 0.00005 0.00005 1.91220 A34 1.91794 0.00001 0.00000 0.00001 0.00001 1.91795 A35 1.91796 0.00000 0.00000 -0.00001 -0.00001 1.91795 A36 1.87264 0.00000 0.00000 -0.00003 -0.00003 1.87260 A37 1.86842 0.00000 0.00000 -0.00004 -0.00004 1.86838 A38 1.54605 0.00000 0.00000 0.00000 0.00000 1.54605 A39 1.78490 0.00000 0.00000 -0.00007 -0.00007 1.78483 A40 2.22090 0.00000 0.00000 -0.00001 -0.00001 2.22089 A41 1.90155 0.00000 0.00000 0.00001 0.00001 1.90156 A42 2.03259 0.00000 0.00000 0.00005 0.00005 2.03264 A43 1.86834 0.00000 0.00000 0.00004 0.00004 1.86838 A44 1.54599 0.00000 0.00000 0.00006 0.00006 1.54605 A45 1.78492 0.00000 0.00000 -0.00009 -0.00009 1.78483 A46 2.22088 0.00000 0.00000 0.00001 0.00001 2.22089 A47 1.90161 0.00000 0.00000 -0.00005 -0.00005 1.90156 A48 2.03261 0.00000 0.00000 0.00003 0.00003 2.03264 A49 1.84733 -0.00001 0.00000 -0.00012 -0.00012 1.84721 A50 1.84725 0.00001 0.00000 -0.00004 -0.00004 1.84721 D1 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 -2.89297 0.00000 0.00000 -0.00002 -0.00002 -2.89298 D3 2.89301 0.00000 0.00000 -0.00002 -0.00002 2.89298 D4 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D5 -0.58094 0.00000 0.00000 -0.00002 -0.00002 -0.58096 D6 2.98721 0.00000 0.00000 0.00003 0.00003 2.98724 D7 1.15230 0.00000 0.00000 0.00005 0.00005 1.15234 D8 2.81019 0.00000 0.00000 -0.00001 -0.00001 2.81018 D9 0.09516 0.00000 0.00000 0.00004 0.00004 0.09520 D10 -1.73975 0.00000 0.00000 0.00006 0.00006 -1.73970 D11 0.58102 0.00000 0.00000 -0.00006 -0.00006 0.58096 D12 -2.98725 0.00000 0.00000 0.00000 0.00000 -2.98724 D13 -1.15236 0.00000 0.00000 0.00001 0.00001 -1.15234 D14 -2.81013 0.00000 0.00000 -0.00005 -0.00005 -2.81018 D15 -0.09521 0.00000 0.00000 0.00001 0.00001 -0.09520 D16 1.73968 0.00000 0.00000 0.00002 0.00002 1.73970 D17 -0.55065 0.00000 0.00000 0.00017 0.00017 -0.55048 D18 -2.72561 0.00000 0.00000 0.00018 0.00018 -2.72543 D19 1.55790 0.00000 0.00000 0.00019 0.00019 1.55809 D20 3.00523 0.00000 0.00000 0.00011 0.00011 3.00534 D21 0.83027 0.00000 0.00000 0.00012 0.00012 0.83039 D22 -1.16941 0.00000 0.00000 0.00013 0.00013 -1.16928 D23 1.21334 0.00000 0.00000 0.00008 0.00008 1.21342 D24 -0.96163 0.00000 0.00000 0.00010 0.00010 -0.96153 D25 -2.96130 0.00000 0.00000 0.00010 0.00010 -2.96120 D26 0.99646 0.00000 0.00000 0.00005 0.00005 0.99651 D27 -3.03990 0.00000 0.00000 0.00003 0.00003 -3.03987 D28 -1.00153 0.00000 0.00000 0.00008 0.00008 -1.00145 D29 -1.12710 0.00000 0.00000 0.00004 0.00004 -1.12706 D30 1.11973 0.00000 0.00000 0.00002 0.00002 1.11975 D31 -3.12509 0.00000 0.00000 0.00007 0.00007 -3.12502 D32 3.11062 0.00000 0.00000 0.00004 0.00004 3.11066 D33 -0.92574 0.00000 0.00000 0.00002 0.00002 -0.92572 D34 1.11263 0.00000 0.00000 0.00007 0.00007 1.11270 D35 0.00019 0.00000 0.00000 -0.00019 -0.00019 0.00000 D36 2.09752 0.00000 0.00000 -0.00020 -0.00020 2.09732 D37 -2.16712 0.00000 0.00000 -0.00020 -0.00020 -2.16732 D38 2.16753 0.00000 0.00000 -0.00021 -0.00021 2.16732 D39 -2.01833 0.00000 0.00000 -0.00022 -0.00022 -2.01855 D40 0.00022 0.00000 0.00000 -0.00022 -0.00022 0.00000 D41 -2.09710 0.00000 0.00000 -0.00021 -0.00021 -2.09732 D42 0.00023 0.00000 0.00000 -0.00023 -0.00023 0.00000 D43 2.01877 0.00000 0.00000 -0.00022 -0.00022 2.01855 D44 0.55034 0.00000 0.00000 0.00013 0.00013 0.55048 D45 -3.00542 0.00000 0.00000 0.00008 0.00008 -3.00534 D46 -1.21353 0.00000 0.00000 0.00010 0.00010 -1.21342 D47 -1.55823 0.00000 0.00000 0.00014 0.00014 -1.55809 D48 1.16919 0.00000 0.00000 0.00009 0.00009 1.16928 D49 2.96109 0.00000 0.00000 0.00011 0.00011 2.96120 D50 2.72529 0.00000 0.00000 0.00014 0.00014 2.72542 D51 -0.83048 0.00000 0.00000 0.00009 0.00009 -0.83039 D52 0.96142 0.00000 0.00000 0.00011 0.00011 0.96153 D53 -0.99654 0.00000 0.00000 0.00003 0.00003 -0.99651 D54 3.03988 0.00000 0.00000 -0.00002 -0.00002 3.03987 D55 1.00150 0.00000 0.00000 -0.00005 -0.00005 1.00145 D56 1.12704 0.00000 0.00000 0.00002 0.00002 1.12706 D57 -1.11973 0.00000 0.00000 -0.00002 -0.00002 -1.11975 D58 3.12507 0.00000 0.00000 -0.00006 -0.00006 3.12502 D59 -3.11069 0.00000 0.00000 0.00003 0.00003 -3.11066 D60 0.92573 0.00000 0.00000 -0.00001 -0.00001 0.92572 D61 -1.11265 0.00000 0.00000 -0.00005 -0.00005 -1.11270 D62 -2.37539 0.00000 0.00000 -0.00065 -0.00065 -2.37604 D63 1.78390 0.00000 0.00000 -0.00066 -0.00066 1.78324 D64 -0.30081 0.00000 0.00000 -0.00063 -0.00063 -0.30144 D65 2.37547 0.00000 0.00000 0.00057 0.00057 2.37604 D66 -1.78388 0.00000 0.00000 0.00064 0.00064 -1.78324 D67 0.30082 0.00000 0.00000 0.00062 0.00062 0.30144 D68 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D69 1.77278 0.00000 0.00000 0.00007 0.00007 1.77285 D70 -1.91800 0.00000 0.00000 0.00006 0.00006 -1.91794 D71 -1.77284 0.00000 0.00000 -0.00001 -0.00001 -1.77285 D72 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D73 2.59230 0.00000 0.00000 0.00009 0.00009 2.59240 D74 1.91808 0.00000 0.00000 -0.00014 -0.00014 1.91794 D75 -2.59238 0.00000 0.00000 -0.00002 -0.00002 -2.59239 D76 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D77 2.16032 0.00000 0.00000 0.00033 0.00033 2.16065 D78 0.18677 0.00000 0.00000 0.00040 0.00040 0.18717 D79 -2.47205 0.00000 0.00000 0.00031 0.00031 -2.47174 D80 -2.16030 0.00000 0.00000 -0.00035 -0.00035 -2.16065 D81 -0.18680 0.00000 0.00000 -0.00037 -0.00037 -0.18717 D82 2.47212 0.00000 0.00000 -0.00039 -0.00039 2.47174 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001031 0.001800 YES RMS Displacement 0.000166 0.001200 YES Predicted change in Energy=-6.335040D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4114 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3828 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3828 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0871 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5146 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0889 -DE/DX = 0.0 ! ! R8 R(3,16) 2.301 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5577 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0983 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0987 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5146 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0987 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0983 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0889 -DE/DX = 0.0 ! ! R16 R(6,17) 2.3011 -DE/DX = 0.0 ! ! R17 R(15,18) 1.0936 -DE/DX = 0.0 ! ! R18 R(15,21) 1.1045 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4205 -DE/DX = 0.0 ! ! R20 R(15,23) 1.4206 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3834 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0814 -DE/DX = 0.0 ! ! R23 R(16,22) 1.3929 -DE/DX = 0.0 ! ! R24 R(17,20) 1.0814 -DE/DX = 0.0 ! ! R25 R(17,23) 1.3928 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.5418 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.762 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.1305 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.5404 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.7623 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.1314 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.6672 -DE/DX = 0.0 ! ! A8 A(2,3,9) 119.001 -DE/DX = 0.0 ! ! A9 A(2,3,16) 97.3198 -DE/DX = 0.0 ! ! A10 A(4,3,9) 115.9485 -DE/DX = 0.0 ! ! A11 A(4,3,16) 94.1925 -DE/DX = 0.0 ! ! A12 A(9,3,16) 99.4782 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.8256 -DE/DX = 0.0 ! ! A14 A(3,4,10) 110.1654 -DE/DX = 0.0 ! ! A15 A(3,4,14) 108.0572 -DE/DX = 0.0 ! ! A16 A(5,4,10) 110.963 -DE/DX = 0.0 ! ! A17 A(5,4,14) 109.1838 -DE/DX = 0.0 ! ! A18 A(10,4,14) 105.324 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.8251 -DE/DX = 0.0 ! ! A20 A(4,5,11) 109.1841 -DE/DX = 0.0 ! ! A21 A(4,5,13) 110.9629 -DE/DX = 0.0 ! ! A22 A(6,5,11) 108.0589 -DE/DX = 0.0 ! ! A23 A(6,5,13) 110.1646 -DE/DX = 0.0 ! ! A24 A(11,5,13) 105.3234 -DE/DX = 0.0 ! ! A25 A(1,6,5) 120.6698 -DE/DX = 0.0 ! ! A26 A(1,6,12) 119.0006 -DE/DX = 0.0 ! ! A27 A(1,6,17) 97.3167 -DE/DX = 0.0 ! ! A28 A(5,6,12) 115.9487 -DE/DX = 0.0 ! ! A29 A(5,6,17) 94.1869 -DE/DX = 0.0 ! ! A30 A(12,6,17) 99.4811 -DE/DX = 0.0 ! ! A31 A(18,15,21) 110.582 -DE/DX = 0.0 ! ! A32 A(18,15,22) 109.5639 -DE/DX = 0.0 ! ! A33 A(18,15,23) 109.5581 -DE/DX = 0.0 ! ! A34 A(21,15,22) 109.8899 -DE/DX = 0.0 ! ! A35 A(21,15,23) 109.8908 -DE/DX = 0.0 ! ! A36 A(22,15,23) 107.2942 -DE/DX = 0.0 ! ! A37 A(3,16,17) 107.0526 -DE/DX = 0.0 ! ! A38 A(3,16,19) 88.5822 -DE/DX = 0.0 ! ! A39 A(3,16,22) 102.2671 -DE/DX = 0.0 ! ! A40 A(17,16,19) 127.2481 -DE/DX = 0.0 ! ! A41 A(17,16,22) 108.9505 -DE/DX = 0.0 ! ! A42 A(19,16,22) 116.4586 -DE/DX = 0.0 ! ! A43 A(6,17,16) 107.0479 -DE/DX = 0.0 ! ! A44 A(6,17,20) 88.5786 -DE/DX = 0.0 ! ! A45 A(6,17,23) 102.2687 -DE/DX = 0.0 ! ! A46 A(16,17,20) 127.2469 -DE/DX = 0.0 ! ! A47 A(16,17,23) 108.954 -DE/DX = 0.0 ! ! A48 A(20,17,23) 116.4601 -DE/DX = 0.0 ! ! A49 A(15,22,16) 105.8441 -DE/DX = 0.0 ! ! A50 A(15,23,17) 105.8398 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0007 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -165.7548 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 165.7571 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0015 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -33.2854 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 171.1546 -DE/DX = 0.0 ! ! D7 D(2,1,6,17) 66.0218 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) 161.0122 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) 5.4523 -DE/DX = 0.0 ! ! D10 D(7,1,6,17) -99.6806 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 33.29 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) -171.1566 -DE/DX = 0.0 ! ! D13 D(1,2,3,16) -66.0251 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -161.0086 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -5.4551 -DE/DX = 0.0 ! ! D16 D(8,2,3,16) 99.6763 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -31.5497 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) -156.1659 -DE/DX = 0.0 ! ! D19 D(2,3,4,14) 89.2612 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) 172.1869 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) 47.5707 -DE/DX = 0.0 ! ! D22 D(9,3,4,14) -67.0022 -DE/DX = 0.0 ! ! D23 D(16,3,4,5) 69.5191 -DE/DX = 0.0 ! ! D24 D(16,3,4,10) -55.0971 -DE/DX = 0.0 ! ! D25 D(16,3,4,14) -169.67 -DE/DX = 0.0 ! ! D26 D(2,3,16,17) 57.0929 -DE/DX = 0.0 ! ! D27 D(2,3,16,19) -174.1733 -DE/DX = 0.0 ! ! D28 D(2,3,16,22) -57.3834 -DE/DX = 0.0 ! ! D29 D(4,3,16,17) -64.5778 -DE/DX = 0.0 ! ! D30 D(4,3,16,19) 64.1559 -DE/DX = 0.0 ! ! D31 D(4,3,16,22) -179.0542 -DE/DX = 0.0 ! ! D32 D(9,3,16,17) 178.2254 -DE/DX = 0.0 ! ! D33 D(9,3,16,19) -53.0408 -DE/DX = 0.0 ! ! D34 D(9,3,16,22) 63.7491 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 0.0109 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 120.1792 -DE/DX = 0.0 ! ! D37 D(3,4,5,13) -124.1668 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) 124.1902 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) -115.6416 -DE/DX = 0.0 ! ! D40 D(10,4,5,13) 0.0124 -DE/DX = 0.0 ! ! D41 D(14,4,5,6) -120.1552 -DE/DX = 0.0 ! ! D42 D(14,4,5,11) 0.013 -DE/DX = 0.0 ! ! D43 D(14,4,5,13) 115.667 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) 31.5323 -DE/DX = 0.0 ! ! D45 D(4,5,6,12) -172.1981 -DE/DX = 0.0 ! ! D46 D(4,5,6,17) -69.5299 -DE/DX = 0.0 ! ! D47 D(11,5,6,1) -89.2798 -DE/DX = 0.0 ! ! D48 D(11,5,6,12) 66.9897 -DE/DX = 0.0 ! ! D49 D(11,5,6,17) 169.6579 -DE/DX = 0.0 ! ! D50 D(13,5,6,1) 156.1475 -DE/DX = 0.0 ! ! D51 D(13,5,6,12) -47.5829 -DE/DX = 0.0 ! ! D52 D(13,5,6,17) 55.0853 -DE/DX = 0.0 ! ! D53 D(1,6,17,16) -57.0974 -DE/DX = 0.0 ! ! D54 D(1,6,17,20) 174.1724 -DE/DX = 0.0 ! ! D55 D(1,6,17,23) 57.3817 -DE/DX = 0.0 ! ! D56 D(5,6,17,16) 64.5745 -DE/DX = 0.0 ! ! D57 D(5,6,17,20) -64.1557 -DE/DX = 0.0 ! ! D58 D(5,6,17,23) 179.0536 -DE/DX = 0.0 ! ! D59 D(12,6,17,16) -178.2293 -DE/DX = 0.0 ! ! D60 D(12,6,17,20) 53.0405 -DE/DX = 0.0 ! ! D61 D(12,6,17,23) -63.7502 -DE/DX = 0.0 ! ! D62 D(18,15,22,16) -136.0998 -DE/DX = 0.0 ! ! D63 D(21,15,22,16) 102.21 -DE/DX = 0.0 ! ! D64 D(23,15,22,16) -17.2351 -DE/DX = 0.0 ! ! D65 D(18,15,23,17) 136.1042 -DE/DX = 0.0 ! ! D66 D(21,15,23,17) -102.2088 -DE/DX = 0.0 ! ! D67 D(22,15,23,17) 17.2358 -DE/DX = 0.0 ! ! D68 D(3,16,17,6) 0.003 -DE/DX = 0.0 ! ! D69 D(3,16,17,20) 101.5726 -DE/DX = 0.0 ! ! D70 D(3,16,17,23) -109.8931 -DE/DX = 0.0 ! ! D71 D(19,16,17,6) -101.576 -DE/DX = 0.0 ! ! D72 D(19,16,17,20) -0.0064 -DE/DX = 0.0 ! ! D73 D(19,16,17,23) 148.5279 -DE/DX = 0.0 ! ! D74 D(22,16,17,6) 109.898 -DE/DX = 0.0 ! ! D75 D(22,16,17,20) -148.5324 -DE/DX = 0.0 ! ! D76 D(22,16,17,23) 0.0019 -DE/DX = 0.0 ! ! D77 D(3,16,22,15) 123.7774 -DE/DX = 0.0 ! ! D78 D(17,16,22,15) 10.701 -DE/DX = 0.0 ! ! D79 D(19,16,22,15) -141.6381 -DE/DX = 0.0 ! ! D80 D(6,17,23,15) -123.7761 -DE/DX = 0.0 ! ! D81 D(16,17,23,15) -10.703 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Thu Jan 25 20:52:53 2018.