Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10039888/Gau-29540.inp" -scrdir="/home/scan-user-1/run/10039888/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 29548. 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 2-Nov-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.414936.cx1/rwf ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity gfprin t integral=grid=ultrafine pop=full ---------------------------------------------------------------------- 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.16495 -0.46392 0. C -1.77346 -1.04707 -1.33379 C -1.77513 1.66247 -1.33205 C -2.1653 1.07705 0.0012 H -1.44645 -0.83618 0.75997 H -3.15653 1.46648 0.30897 C -3.49677 -0.39199 -2.43071 H -3.23599 -1.10771 -3.18695 C -3.49684 1.00883 -2.42963 H -3.23717 1.72528 -3.18566 H -1.93497 2.73637 -1.42384 H -1.93257 -2.12085 -1.42775 C -0.84533 1.01201 -2.13605 H -0.25087 1.55806 -2.8616 C -0.84467 -0.39431 -2.13701 H -0.24989 -0.93861 -2.86364 O -4.56567 -0.85734 -1.63352 O -4.56607 1.47274 -1.63179 C -5.22964 0.30721 -1.07454 H -6.27171 0.30725 -1.42111 H -5.0863 0.30639 0.01362 H -1.44618 1.44836 0.76106 H -3.15638 -0.8542 0.3062 Add virtual bond connecting atoms C7 and C2 Dist= 4.05D+00. Add virtual bond connecting atoms C9 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms H21 and H6 Dist= 4.29D+00. Add virtual bond connecting atoms H21 and H23 Dist= 4.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5074 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.541 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1101 calculate D2E/DX2 analytically ! ! R4 R(1,23) 1.1086 calculate D2E/DX2 analytically ! ! R5 R(2,7) 2.1453 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.0896 calculate D2E/DX2 analytically ! ! R7 R(2,15) 1.3906 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5075 calculate D2E/DX2 analytically ! ! R9 R(3,9) 2.1439 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.0896 calculate D2E/DX2 analytically ! ! R11 R(3,13) 1.3907 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.1086 calculate D2E/DX2 analytically ! ! R13 R(4,22) 1.1101 calculate D2E/DX2 analytically ! ! R14 R(6,21) 2.2709 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.0734 calculate D2E/DX2 analytically ! ! R16 R(7,9) 1.4008 calculate D2E/DX2 analytically ! ! R17 R(7,17) 1.4123 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.0735 calculate D2E/DX2 analytically ! ! R19 R(9,18) 1.4124 calculate D2E/DX2 analytically ! ! R20 R(13,14) 1.0853 calculate D2E/DX2 analytically ! ! R21 R(13,15) 1.4063 calculate D2E/DX2 analytically ! ! R22 R(15,16) 1.0854 calculate D2E/DX2 analytically ! ! R23 R(17,19) 1.4524 calculate D2E/DX2 analytically ! ! R24 R(18,19) 1.4523 calculate D2E/DX2 analytically ! ! R25 R(19,20) 1.0982 calculate D2E/DX2 analytically ! ! R26 R(19,21) 1.0976 calculate D2E/DX2 analytically ! ! R27 R(21,23) 2.2709 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 112.8054 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 107.9338 calculate D2E/DX2 analytically ! ! A3 A(2,1,23) 109.9046 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 109.5691 calculate D2E/DX2 analytically ! ! A5 A(4,1,23) 110.5873 calculate D2E/DX2 analytically ! ! A6 A(5,1,23) 105.7636 calculate D2E/DX2 analytically ! ! A7 A(1,2,7) 97.2195 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 114.8105 calculate D2E/DX2 analytically ! ! A9 A(1,2,15) 120.1938 calculate D2E/DX2 analytically ! ! A10 A(7,2,12) 98.0208 calculate D2E/DX2 analytically ! ! A11 A(7,2,15) 95.6155 calculate D2E/DX2 analytically ! ! A12 A(12,2,15) 120.6852 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 97.2695 calculate D2E/DX2 analytically ! ! A14 A(4,3,11) 114.7899 calculate D2E/DX2 analytically ! ! A15 A(4,3,13) 120.1796 calculate D2E/DX2 analytically ! ! A16 A(9,3,11) 98.0222 calculate D2E/DX2 analytically ! ! A17 A(9,3,13) 95.6441 calculate D2E/DX2 analytically ! ! A18 A(11,3,13) 120.6872 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 112.8051 calculate D2E/DX2 analytically ! ! A20 A(1,4,6) 110.5921 calculate D2E/DX2 analytically ! ! A21 A(1,4,22) 109.5643 calculate D2E/DX2 analytically ! ! A22 A(3,4,6) 109.9095 calculate D2E/DX2 analytically ! ! A23 A(3,4,22) 107.9276 calculate D2E/DX2 analytically ! ! A24 A(6,4,22) 105.7649 calculate D2E/DX2 analytically ! ! A25 A(4,6,21) 122.9747 calculate D2E/DX2 analytically ! ! A26 A(2,7,8) 87.7915 calculate D2E/DX2 analytically ! ! A27 A(2,7,9) 107.7584 calculate D2E/DX2 analytically ! ! A28 A(2,7,17) 102.6354 calculate D2E/DX2 analytically ! ! A29 A(8,7,9) 131.8624 calculate D2E/DX2 analytically ! ! A30 A(8,7,17) 111.2144 calculate D2E/DX2 analytically ! ! A31 A(9,7,17) 109.2094 calculate D2E/DX2 analytically ! ! A32 A(3,9,7) 107.7728 calculate D2E/DX2 analytically ! ! A33 A(3,9,10) 87.8692 calculate D2E/DX2 analytically ! ! A34 A(3,9,18) 102.6274 calculate D2E/DX2 analytically ! ! A35 A(7,9,10) 131.8254 calculate D2E/DX2 analytically ! ! A36 A(7,9,18) 109.2031 calculate D2E/DX2 analytically ! ! A37 A(10,9,18) 111.2072 calculate D2E/DX2 analytically ! ! A38 A(3,13,14) 121.1552 calculate D2E/DX2 analytically ! ! A39 A(3,13,15) 117.9322 calculate D2E/DX2 analytically ! ! A40 A(14,13,15) 120.1586 calculate D2E/DX2 analytically ! ! A41 A(2,15,13) 117.9488 calculate D2E/DX2 analytically ! ! A42 A(2,15,16) 121.1507 calculate D2E/DX2 analytically ! ! A43 A(13,15,16) 120.1457 calculate D2E/DX2 analytically ! ! A44 A(7,17,19) 107.3999 calculate D2E/DX2 analytically ! ! A45 A(9,18,19) 107.399 calculate D2E/DX2 analytically ! ! A46 A(17,19,18) 106.6739 calculate D2E/DX2 analytically ! ! A47 A(17,19,20) 108.2018 calculate D2E/DX2 analytically ! ! A48 A(17,19,21) 108.7392 calculate D2E/DX2 analytically ! ! A49 A(18,19,20) 108.2062 calculate D2E/DX2 analytically ! ! A50 A(18,19,21) 108.7434 calculate D2E/DX2 analytically ! ! A51 A(20,19,21) 115.9 calculate D2E/DX2 analytically ! ! A52 A(6,21,19) 103.8594 calculate D2E/DX2 analytically ! ! A53 A(6,21,23) 61.4549 calculate D2E/DX2 analytically ! ! A54 A(19,21,23) 103.8336 calculate D2E/DX2 analytically ! ! A55 A(1,23,21) 122.9904 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -67.2367 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -169.5648 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,15) 33.5892 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 171.5661 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) 69.238 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,15) -87.6081 calculate D2E/DX2 analytically ! ! D7 D(23,1,2,7) 56.6764 calculate D2E/DX2 analytically ! ! D8 D(23,1,2,12) -45.6517 calculate D2E/DX2 analytically ! ! D9 D(23,1,2,15) 157.5023 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) 0.0463 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,6) 123.5921 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,22) -120.2056 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) 120.3097 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,6) -116.1445 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,22) 0.0578 calculate D2E/DX2 analytically ! ! D16 D(23,1,4,3) -123.4895 calculate D2E/DX2 analytically ! ! D17 D(23,1,4,6) 0.0562 calculate D2E/DX2 analytically ! ! D18 D(23,1,4,22) 116.2585 calculate D2E/DX2 analytically ! ! D19 D(2,1,23,21) -98.6813 calculate D2E/DX2 analytically ! ! D20 D(4,1,23,21) 26.5134 calculate D2E/DX2 analytically ! ! D21 D(5,1,23,21) 145.0557 calculate D2E/DX2 analytically ! ! D22 D(1,2,7,8) -163.2492 calculate D2E/DX2 analytically ! ! D23 D(1,2,7,9) 63.2074 calculate D2E/DX2 analytically ! ! D24 D(1,2,7,17) -51.9973 calculate D2E/DX2 analytically ! ! D25 D(12,2,7,8) -46.8258 calculate D2E/DX2 analytically ! ! D26 D(12,2,7,9) 179.6308 calculate D2E/DX2 analytically ! ! D27 D(12,2,7,17) 64.4261 calculate D2E/DX2 analytically ! ! D28 D(15,2,7,8) 75.2947 calculate D2E/DX2 analytically ! ! D29 D(15,2,7,9) -58.2487 calculate D2E/DX2 analytically ! ! D30 D(15,2,7,17) -173.4533 calculate D2E/DX2 analytically ! ! D31 D(1,2,15,13) -35.2799 calculate D2E/DX2 analytically ! ! D32 D(1,2,15,16) 154.6595 calculate D2E/DX2 analytically ! ! D33 D(7,2,15,13) 66.4507 calculate D2E/DX2 analytically ! ! D34 D(7,2,15,16) -103.6099 calculate D2E/DX2 analytically ! ! D35 D(12,2,15,13) 169.2407 calculate D2E/DX2 analytically ! ! D36 D(12,2,15,16) -0.8199 calculate D2E/DX2 analytically ! ! D37 D(9,3,4,1) 67.2137 calculate D2E/DX2 analytically ! ! D38 D(9,3,4,6) -56.7093 calculate D2E/DX2 analytically ! ! D39 D(9,3,4,22) -171.5996 calculate D2E/DX2 analytically ! ! D40 D(11,3,4,1) 169.5636 calculate D2E/DX2 analytically ! ! D41 D(11,3,4,6) 45.6407 calculate D2E/DX2 analytically ! ! D42 D(11,3,4,22) -69.2496 calculate D2E/DX2 analytically ! ! D43 D(13,3,4,1) -33.6734 calculate D2E/DX2 analytically ! ! D44 D(13,3,4,6) -157.5964 calculate D2E/DX2 analytically ! ! D45 D(13,3,4,22) 87.5134 calculate D2E/DX2 analytically ! ! D46 D(4,3,9,7) -63.1752 calculate D2E/DX2 analytically ! ! D47 D(4,3,9,10) 163.2862 calculate D2E/DX2 analytically ! ! D48 D(4,3,9,18) 52.0244 calculate D2E/DX2 analytically ! ! D49 D(11,3,9,7) -179.5886 calculate D2E/DX2 analytically ! ! D50 D(11,3,9,10) 46.8728 calculate D2E/DX2 analytically ! ! D51 D(11,3,9,18) -64.389 calculate D2E/DX2 analytically ! ! D52 D(13,3,9,7) 58.282 calculate D2E/DX2 analytically ! ! D53 D(13,3,9,10) -75.2566 calculate D2E/DX2 analytically ! ! D54 D(13,3,9,18) 173.4816 calculate D2E/DX2 analytically ! ! D55 D(4,3,13,14) -154.6048 calculate D2E/DX2 analytically ! ! D56 D(4,3,13,15) 35.3284 calculate D2E/DX2 analytically ! ! D57 D(9,3,13,14) 103.5913 calculate D2E/DX2 analytically ! ! D58 D(9,3,13,15) -66.4755 calculate D2E/DX2 analytically ! ! D59 D(11,3,13,14) 0.7811 calculate D2E/DX2 analytically ! ! D60 D(11,3,13,15) -169.2857 calculate D2E/DX2 analytically ! ! D61 D(1,4,6,21) -26.6009 calculate D2E/DX2 analytically ! ! D62 D(3,4,6,21) 98.6004 calculate D2E/DX2 analytically ! ! D63 D(22,4,6,21) -145.1408 calculate D2E/DX2 analytically ! ! D64 D(4,6,21,19) -69.2488 calculate D2E/DX2 analytically ! ! D65 D(4,6,21,23) 29.1546 calculate D2E/DX2 analytically ! ! D66 D(2,7,9,3) -0.0149 calculate D2E/DX2 analytically ! ! D67 D(2,7,9,10) 103.5447 calculate D2E/DX2 analytically ! ! D68 D(2,7,9,18) -110.7921 calculate D2E/DX2 analytically ! ! D69 D(8,7,9,3) -103.4677 calculate D2E/DX2 analytically ! ! D70 D(8,7,9,10) 0.0919 calculate D2E/DX2 analytically ! ! D71 D(8,7,9,18) 145.7551 calculate D2E/DX2 analytically ! ! D72 D(17,7,9,3) 110.7675 calculate D2E/DX2 analytically ! ! D73 D(17,7,9,10) -145.6729 calculate D2E/DX2 analytically ! ! D74 D(17,7,9,18) -0.0097 calculate D2E/DX2 analytically ! ! D75 D(2,7,17,19) 112.0707 calculate D2E/DX2 analytically ! ! D76 D(8,7,17,19) -155.37 calculate D2E/DX2 analytically ! ! D77 D(9,7,17,19) -2.0783 calculate D2E/DX2 analytically ! ! D78 D(3,9,18,19) -112.0651 calculate D2E/DX2 analytically ! ! D79 D(7,9,18,19) 2.0938 calculate D2E/DX2 analytically ! ! D80 D(10,9,18,19) 155.2951 calculate D2E/DX2 analytically ! ! D81 D(3,13,15,2) -0.0163 calculate D2E/DX2 analytically ! ! D82 D(3,13,15,16) 170.1481 calculate D2E/DX2 analytically ! ! D83 D(14,13,15,2) -170.186 calculate D2E/DX2 analytically ! ! D84 D(14,13,15,16) -0.0216 calculate D2E/DX2 analytically ! ! D85 D(7,17,19,18) 3.2974 calculate D2E/DX2 analytically ! ! D86 D(7,17,19,20) 119.5173 calculate D2E/DX2 analytically ! ! D87 D(7,17,19,21) -113.8204 calculate D2E/DX2 analytically ! ! D88 D(9,18,19,17) -3.3031 calculate D2E/DX2 analytically ! ! D89 D(9,18,19,20) -119.5201 calculate D2E/DX2 analytically ! ! D90 D(9,18,19,21) 113.8119 calculate D2E/DX2 analytically ! ! D91 D(17,19,21,6) 89.64 calculate D2E/DX2 analytically ! ! D92 D(17,19,21,23) 26.1354 calculate D2E/DX2 analytically ! ! D93 D(18,19,21,6) -26.1497 calculate D2E/DX2 analytically ! ! D94 D(18,19,21,23) -89.6542 calculate D2E/DX2 analytically ! ! D95 D(20,19,21,6) -148.2594 calculate D2E/DX2 analytically ! ! D96 D(20,19,21,23) 148.236 calculate D2E/DX2 analytically ! ! D97 D(6,21,23,1) -29.1176 calculate D2E/DX2 analytically ! ! D98 D(19,21,23,1) 69.3286 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 -2.164948 -0.463918 0.000000 2 6 0 -1.773459 -1.047069 -1.333794 3 6 0 -1.775134 1.662471 -1.332046 4 6 0 -2.165296 1.077045 0.001204 5 1 0 -1.446453 -0.836178 0.759972 6 1 0 -3.156530 1.466479 0.308969 7 6 0 -3.496771 -0.391994 -2.430712 8 1 0 -3.235986 -1.107710 -3.186945 9 6 0 -3.496842 1.008830 -2.429627 10 1 0 -3.237172 1.725282 -3.185663 11 1 0 -1.934970 2.736366 -1.423840 12 1 0 -1.932574 -2.120849 -1.427747 13 6 0 -0.845329 1.012013 -2.136049 14 1 0 -0.250871 1.558058 -2.861595 15 6 0 -0.844672 -0.394313 -2.137012 16 1 0 -0.249889 -0.938608 -2.863639 17 8 0 -4.565666 -0.857344 -1.633522 18 8 0 -4.566070 1.472736 -1.631786 19 6 0 -5.229640 0.307211 -1.074544 20 1 0 -6.271710 0.307249 -1.421110 21 1 0 -5.086299 0.306389 0.013622 22 1 0 -1.446175 1.448358 0.761062 23 1 0 -3.156375 -0.854205 0.306204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507427 0.000000 3 C 2.539258 2.709541 0.000000 4 C 1.540964 2.539216 1.507483 0.000000 5 H 1.110122 2.129616 3.275335 2.180112 0.000000 6 H 2.192061 3.305976 2.153973 1.108568 2.903446 7 C 2.772596 2.145264 2.896882 3.137693 3.818582 8 H 3.423187 2.361532 3.639868 4.010465 4.342155 9 C 3.137836 2.897865 2.143877 2.772473 4.216834 10 H 4.011323 3.641127 2.361651 3.424215 5.033467 11 H 3.510275 3.787951 1.089598 2.199351 4.215537 12 H 2.199518 1.089563 3.787804 3.510354 2.583178 13 C 2.912468 2.396843 1.390703 2.512845 3.487707 14 H 3.992594 3.382179 2.161897 3.477357 4.503058 15 C 2.512925 1.390645 2.396683 2.912200 2.991639 16 H 3.477529 2.161818 3.381976 3.992364 3.817436 17 O 2.930294 2.814650 3.771926 3.489408 3.931762 18 O 3.489805 3.773181 2.813391 2.930349 4.558903 19 C 3.337907 3.721085 3.719765 3.337676 4.357211 20 H 4.413587 4.698517 4.697207 4.413411 5.417347 21 H 3.021233 3.823910 3.822773 3.020981 3.887284 22 H 2.180057 3.274552 2.129591 1.110132 2.284536 23 H 1.108608 2.153891 3.305351 2.192029 1.769199 6 7 8 9 10 6 H 0.000000 7 C 3.327993 0.000000 8 H 4.342140 1.073381 0.000000 9 C 2.797349 1.400824 2.263033 0.000000 10 H 3.505130 2.262786 2.832993 1.073463 0.000000 11 H 2.471325 3.638633 4.424715 2.536815 2.412891 12 H 4.169313 2.538029 2.412491 3.639449 4.425491 13 C 3.395041 3.014665 3.363458 2.667718 2.707648 14 H 4.301595 3.811067 4.015356 3.320328 3.008484 15 C 3.845784 2.668313 2.707338 3.014704 3.363987 16 H 4.929345 3.320912 3.008305 3.810982 4.015454 17 O 3.340522 1.412303 2.060062 2.293202 3.293022 18 O 2.398619 2.293229 3.293379 1.412447 2.060166 19 C 2.748781 2.308877 3.230928 2.308919 3.230739 20 H 3.747177 3.034555 3.786278 3.034669 3.785880 21 H 2.270913 2.998184 3.958152 2.998210 3.958276 22 H 1.769189 4.216546 5.032263 3.818235 4.342925 23 H 2.320686 2.796465 3.503240 3.327400 4.342052 11 12 13 14 15 11 H 0.000000 12 H 4.857217 0.000000 13 C 2.160544 3.390961 0.000000 14 H 2.508334 4.291667 1.085340 0.000000 15 C 3.390946 2.160443 1.406326 2.165496 0.000000 16 H 4.291614 2.508168 2.165377 2.496667 1.085362 17 O 4.458619 2.927791 4.193797 5.095075 3.783345 18 O 2.926207 4.459909 3.782917 4.487834 4.194035 19 C 4.108242 4.109851 4.565712 5.435652 4.566062 20 H 4.970707 4.972304 5.518464 6.315855 5.518827 21 H 4.231071 4.232613 4.806747 5.763238 4.807037 22 H 2.582960 4.215057 2.990763 3.816337 3.486556 23 H 4.168583 2.471571 3.845556 4.929089 3.394816 16 17 18 19 20 16 H 0.000000 17 O 4.488399 0.000000 18 O 5.095239 2.330081 0.000000 19 C 5.436069 1.452414 1.452340 0.000000 20 H 6.316279 2.076531 2.076524 1.098188 0.000000 21 H 5.763637 2.082887 2.082876 1.097567 1.861090 22 H 4.501907 4.558675 3.931928 4.357324 5.417545 23 H 4.301475 2.397634 3.340314 2.748414 3.746719 21 22 23 21 H 0.000000 22 H 3.887578 0.000000 23 H 2.270945 2.904045 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 0.703484 -0.771667 1.433886 2 6 0 1.094973 -1.354818 0.100092 3 6 0 1.093298 1.354722 0.101840 4 6 0 0.703136 0.769296 1.435090 5 1 0 1.421979 -1.143927 2.193858 6 1 0 -0.288098 1.158730 1.742855 7 6 0 -0.628339 -0.699743 -0.996826 8 1 0 -0.367554 -1.415459 -1.753059 9 6 0 -0.628410 0.701081 -0.995741 10 1 0 -0.368740 1.417533 -1.751777 11 1 0 0.933462 2.428617 0.010046 12 1 0 0.935858 -2.428598 0.006139 13 6 0 2.023103 0.704264 -0.702163 14 1 0 2.617561 1.250309 -1.427709 15 6 0 2.023760 -0.702062 -0.703126 16 1 0 2.618543 -1.246357 -1.429753 17 8 0 -1.697234 -1.165093 -0.199636 18 8 0 -1.697638 1.164987 -0.197900 19 6 0 -2.361208 -0.000538 0.359342 20 1 0 -3.403278 -0.000500 0.012776 21 1 0 -2.217867 -0.001360 1.447508 22 1 0 1.422257 1.140609 2.194948 23 1 0 -0.287943 -1.161954 1.740090 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8999556 1.0977525 1.0231747 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.329392468918 -1.458239367787 2.709651891870 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 1.329392468918 -1.458239367787 2.709651891870 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 1.329392468918 -1.458239367787 2.709651891870 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.329392468918 -1.458239367787 2.709651891870 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.069199498788 -2.560235027850 0.189146514184 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 2.069199498788 -2.560235027850 0.189146514184 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 2.069199498788 -2.560235027850 0.189146514184 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.069199498788 -2.560235027850 0.189146514184 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.066034041026 2.560053518146 0.192449755464 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 2.066034041026 2.560053518146 0.192449755464 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 2.066034041026 2.560053518146 0.192449755464 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.066034041026 2.560053518146 0.192449755464 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.328734749539 1.453758683102 2.711927122134 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 1.328734749539 1.453758683102 2.711927122134 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 1.328734749539 1.453758683102 2.711927122134 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.328734749539 1.453758683102 2.711927122134 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 2.687151269640 -2.161708773867 4.145790840531 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 2.687151269640 -2.161708773867 4.145790840531 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -0.544426067995 2.189682229029 3.293518685421 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -0.544426067995 2.189682229029 3.293518685421 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 -1.187388262979 -1.322322787240 -1.883728096049 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 -1.187388262979 -1.322322787240 -1.883728096049 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 -1.187388262979 -1.322322787240 -1.883728096049 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 -1.187388262979 -1.322322787240 -1.883728096049 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -0.694575989437 -2.674830000140 -3.312801358699 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 -0.694575989437 -2.674830000140 -3.312801358699 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 -1.187522519609 1.324850933130 -1.881677743195 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 28 SP 3 bf 83 - 86 -1.187522519609 1.324850933130 -1.881677743195 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 29 SP 1 bf 87 - 90 -1.187522519609 1.324850933130 -1.881677743195 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 -1.187522519609 1.324850933130 -1.881677743195 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -0.696817378705 2.678749016443 -3.310378729797 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -0.696817378705 2.678749016443 -3.310378729797 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 1.763987708865 4.589420953800 0.018984234822 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 1.763987708865 4.589420953800 0.018984234822 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 1.768515791132 -4.589385164597 0.011601074821 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 1.768515791132 -4.589385164597 0.011601074821 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 3.823110887982 1.330866094334 -1.326895724555 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 3.823110887982 1.330866094334 -1.326895724555 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 3.823110887982 1.330866094334 -1.326895724555 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 3.823110887982 1.330866094334 -1.326895724555 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 4.946473671933 2.362741637092 -2.697978961365 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 4.946473671933 2.362741637092 -2.697978961365 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 43 S 6 bf 120 - 120 3.824352524463 -1.326704899182 -1.328715530820 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 44 SP 3 bf 121 - 124 3.824352524463 -1.326704899182 -1.328715530820 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 45 SP 1 bf 125 - 128 3.824352524463 -1.326704899182 -1.328715530820 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 46 D 1 bf 129 - 134 3.824352524463 -1.326704899182 -1.328715530820 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 47 S 3 bf 135 - 135 4.948329536404 -2.355273348135 -2.701841561581 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 48 S 1 bf 136 - 136 4.948329536404 -2.355273348135 -2.701841561581 0.1612777588D+00 0.1000000000D+01 Atom O17 Shell 49 S 6 bf 137 - 137 -3.207307049196 -2.201706908857 -0.377257320174 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 O17 Shell 50 SP 3 bf 138 - 141 -3.207307049196 -2.201706908857 -0.377257320174 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 O17 Shell 51 SP 1 bf 142 - 145 -3.207307049196 -2.201706908857 -0.377257320174 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O17 Shell 52 D 1 bf 146 - 151 -3.207307049196 -2.201706908857 -0.377257320174 0.8000000000D+00 0.1000000000D+01 Atom O18 Shell 53 S 6 bf 152 - 152 -3.208070641727 2.201506158833 -0.373976755607 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 O18 Shell 54 SP 3 bf 153 - 156 -3.208070641727 2.201506158833 -0.373976755607 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 O18 Shell 55 SP 1 bf 157 - 160 -3.208070641727 2.201506158833 -0.373976755607 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O18 Shell 56 D 1 bf 161 - 166 -3.208070641727 2.201506158833 -0.373976755607 0.8000000000D+00 0.1000000000D+01 Atom C19 Shell 57 S 6 bf 167 - 167 -4.462036140109 -0.001016932972 0.679058014134 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 C19 Shell 58 SP 3 bf 168 - 171 -4.462036140109 -0.001016932972 0.679058014134 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 C19 Shell 59 SP 1 bf 172 - 175 -4.462036140109 -0.001016932972 0.679058014134 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C19 Shell 60 D 1 bf 176 - 181 -4.462036140109 -0.001016932972 0.679058014134 0.8000000000D+00 0.1000000000D+01 Atom H20 Shell 61 S 3 bf 182 - 182 -6.431263051408 -0.000945187409 0.024143187165 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 62 S 1 bf 183 - 183 -6.431263051408 -0.000945187409 0.024143187165 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 63 S 3 bf 184 - 184 -4.191160906445 -0.002570279046 2.735393741252 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 64 S 1 bf 185 - 185 -4.191160906445 -0.002570279046 2.735393741252 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 2.687676473131 2.155438606869 4.147850642016 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 2.687676473131 2.155438606869 4.147850642016 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -0.544133017849 -2.195774971931 3.288293592664 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -0.544133017849 -2.195774971931 3.288293592664 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 660.4834647943 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.06D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.481864419 A.U. after 15 cycles NFock= 15 Conv=0.49D-08 -V/T= 2.0094 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= 1.29D-01 1.73D-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= 1.34D-02 2.83D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.04D-04 1.56D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.99D-07 7.29D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.63D-10 2.54D-06. 55 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 3.81D-13 6.68D-08. 2 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.75D-16 3.17D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 387 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17046 -19.17041 -10.29325 -10.24124 -10.24071 Alpha occ. eigenvalues -- -10.18820 -10.18817 -10.18051 -10.18032 -10.16680 Alpha occ. eigenvalues -- -10.16628 -1.08807 -0.99938 -0.83508 -0.76056 Alpha occ. eigenvalues -- -0.73414 -0.73230 -0.64132 -0.61237 -0.59943 Alpha occ. eigenvalues -- -0.58712 -0.52755 -0.51145 -0.49356 -0.47096 Alpha occ. eigenvalues -- -0.44315 -0.44292 -0.43499 -0.40647 -0.39956 Alpha occ. eigenvalues -- -0.38839 -0.38589 -0.37217 -0.35580 -0.34716 Alpha occ. eigenvalues -- -0.32446 -0.31752 -0.31367 -0.27944 -0.20259 Alpha occ. eigenvalues -- -0.18388 Alpha virt. eigenvalues -- 0.00072 0.01775 0.08053 0.10705 0.11391 Alpha virt. eigenvalues -- 0.12098 0.12597 0.13278 0.14451 0.14638 Alpha virt. eigenvalues -- 0.16447 0.16839 0.17584 0.19158 0.19228 Alpha virt. eigenvalues -- 0.20307 0.22879 0.23536 0.24293 0.25297 Alpha virt. eigenvalues -- 0.30958 0.31384 0.32790 0.35850 0.43745 Alpha virt. eigenvalues -- 0.47155 0.47589 0.49326 0.51331 0.52266 Alpha virt. eigenvalues -- 0.54236 0.54441 0.55283 0.56183 0.57467 Alpha virt. eigenvalues -- 0.60550 0.61898 0.63676 0.64622 0.67781 Alpha virt. eigenvalues -- 0.68827 0.70862 0.72264 0.74506 0.77135 Alpha virt. eigenvalues -- 0.77856 0.80105 0.80764 0.81615 0.83402 Alpha virt. eigenvalues -- 0.85087 0.85167 0.85698 0.88175 0.88272 Alpha virt. eigenvalues -- 0.88865 0.89389 0.89601 0.91402 0.92473 Alpha virt. eigenvalues -- 0.94193 0.95260 1.00792 1.01480 1.02671 Alpha virt. eigenvalues -- 1.03801 1.09769 1.09867 1.12960 1.18735 Alpha virt. eigenvalues -- 1.18864 1.22328 1.23679 1.28178 1.29232 Alpha virt. eigenvalues -- 1.37839 1.37968 1.42822 1.44454 1.45092 Alpha virt. eigenvalues -- 1.48257 1.50282 1.51871 1.53103 1.62215 Alpha virt. eigenvalues -- 1.64713 1.66553 1.71391 1.73663 1.77190 Alpha virt. eigenvalues -- 1.77556 1.79562 1.85597 1.86274 1.89938 Alpha virt. eigenvalues -- 1.91561 1.93143 1.96920 1.98781 1.99392 Alpha virt. eigenvalues -- 2.00541 2.02755 2.03235 2.05745 2.10417 Alpha virt. eigenvalues -- 2.12864 2.15873 2.16377 2.21807 2.24016 Alpha virt. eigenvalues -- 2.25826 2.27020 2.30430 2.31429 2.32075 Alpha virt. eigenvalues -- 2.38541 2.40979 2.41149 2.44512 2.45766 Alpha virt. eigenvalues -- 2.48404 2.52539 2.54763 2.59564 2.62919 Alpha virt. eigenvalues -- 2.67331 2.69127 2.69856 2.70413 2.73698 Alpha virt. eigenvalues -- 2.75654 2.83404 2.84917 2.85997 2.94537 Alpha virt. eigenvalues -- 3.11853 3.14233 4.01453 4.14533 4.14960 Alpha virt. eigenvalues -- 4.25174 4.27633 4.37383 4.41234 4.46802 Alpha virt. eigenvalues -- 4.51206 4.67786 4.94102 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17046 -19.17041 -10.29325 -10.24124 -10.24071 1 1 C 1S 0.00001 -0.00002 -0.00004 -0.00010 -0.00015 2 2S 0.00002 -0.00008 -0.00010 -0.00015 -0.00035 3 2PX -0.00004 0.00003 0.00009 0.00013 0.00014 4 2PY 0.00000 -0.00001 -0.00007 -0.00005 0.00002 5 2PZ -0.00006 0.00001 0.00002 0.00020 0.00030 6 3S -0.00024 0.00071 0.00077 -0.00016 0.00023 7 3PX -0.00004 -0.00012 -0.00010 -0.00058 -0.00160 8 3PY -0.00035 0.00016 0.00001 0.00018 0.00098 9 3PZ 0.00051 -0.00031 -0.00057 -0.00026 -0.00040 10 4XX 0.00004 -0.00003 -0.00006 -0.00007 -0.00012 11 4YY 0.00001 -0.00001 -0.00005 -0.00011 -0.00012 12 4ZZ 0.00000 -0.00002 -0.00001 -0.00010 -0.00017 13 4XY 0.00000 -0.00001 0.00003 0.00001 -0.00006 14 4XZ 0.00003 -0.00001 -0.00003 0.00001 0.00000 15 4YZ 0.00001 -0.00001 0.00002 0.00004 -0.00004 16 2 C 1S -0.00002 0.00000 0.00006 -0.00006 -0.00022 17 2S -0.00015 0.00003 0.00018 -0.00044 -0.00109 18 2PX -0.00005 -0.00002 -0.00003 0.00004 -0.00002 19 2PY 0.00000 -0.00001 0.00006 -0.00007 -0.00013 20 2PZ 0.00002 0.00001 0.00002 -0.00005 -0.00017 21 3S 0.00133 -0.00045 -0.00117 0.00176 0.00518 22 3PX 0.00024 0.00010 0.00025 -0.00100 -0.00112 23 3PY 0.00061 -0.00022 -0.00082 0.00040 0.00184 24 3PZ -0.00030 -0.00018 -0.00040 -0.00009 -0.00005 25 4XX 0.00004 -0.00001 0.00005 -0.00003 -0.00008 26 4YY 0.00000 0.00000 0.00004 -0.00018 -0.00029 27 4ZZ 0.00001 0.00001 0.00006 -0.00012 -0.00022 28 4XY 0.00002 0.00001 0.00003 -0.00008 -0.00014 29 4XZ -0.00002 0.00001 0.00004 0.00010 0.00015 30 4YZ -0.00001 -0.00001 -0.00002 -0.00003 -0.00007 31 3 C 1S 0.00001 -0.00002 0.00006 -0.00007 0.00021 32 2S 0.00004 -0.00015 0.00018 -0.00049 0.00108 33 2PX -0.00001 -0.00005 -0.00003 0.00004 0.00002 34 2PY 0.00001 0.00000 -0.00006 0.00008 -0.00013 35 2PZ 0.00001 0.00002 0.00002 -0.00006 0.00017 36 3S -0.00056 0.00129 -0.00118 0.00199 -0.00510 37 3PX 0.00008 0.00025 0.00025 -0.00105 0.00108 38 3PY 0.00027 -0.00059 0.00082 -0.00049 0.00183 39 3PZ -0.00015 -0.00032 -0.00040 -0.00010 0.00005 40 4XX -0.00001 0.00004 0.00005 -0.00003 0.00008 41 4YY 0.00000 0.00000 0.00004 -0.00020 0.00029 42 4ZZ 0.00001 0.00001 0.00006 -0.00013 0.00021 43 4XY 0.00000 -0.00002 -0.00003 0.00008 -0.00014 44 4XZ 0.00001 -0.00002 0.00004 0.00010 -0.00014 45 4YZ 0.00001 0.00002 0.00002 0.00004 -0.00007 46 4 C 1S -0.00002 0.00001 -0.00004 -0.00011 0.00015 47 2S -0.00008 0.00002 -0.00010 -0.00016 0.00035 48 2PX 0.00003 -0.00004 0.00009 0.00014 -0.00013 49 2PY 0.00001 0.00000 0.00007 0.00005 0.00002 50 2PZ 0.00001 -0.00006 0.00002 0.00021 -0.00029 51 3S 0.00073 -0.00018 0.00078 -0.00016 -0.00023 52 3PX -0.00012 -0.00004 -0.00010 -0.00065 0.00158 53 3PY -0.00019 0.00034 -0.00001 -0.00022 0.00097 54 3PZ -0.00035 0.00049 -0.00057 -0.00027 0.00038 55 4XX -0.00003 0.00004 -0.00006 -0.00007 0.00011 56 4YY -0.00001 0.00001 -0.00005 -0.00011 0.00012 57 4ZZ -0.00002 0.00000 -0.00001 -0.00011 0.00017 58 4XY 0.00001 0.00000 -0.00003 -0.00001 -0.00006 59 4XZ -0.00001 0.00003 -0.00003 0.00001 0.00000 60 4YZ 0.00001 -0.00001 -0.00002 -0.00004 -0.00005 61 5 H 1S -0.00004 0.00000 0.00002 0.00004 0.00012 62 2S -0.00017 0.00009 0.00017 0.00050 0.00088 63 6 H 1S -0.00006 0.00010 -0.00008 -0.00004 0.00016 64 2S 0.00001 -0.00047 0.00006 -0.00041 0.00042 65 7 C 1S 0.00001 0.00000 -0.00014 0.68755 0.71669 66 2S 0.00025 0.00009 -0.00042 0.03396 0.03663 67 2PX -0.00025 0.00003 -0.00001 -0.00032 -0.00028 68 2PY -0.00015 -0.00002 -0.00013 -0.00018 0.00016 69 2PZ 0.00019 -0.00001 0.00001 0.00057 0.00073 70 3S -0.00216 0.00007 0.00097 -0.00749 -0.02216 71 3PX 0.00100 -0.00034 -0.00065 -0.00012 0.00052 72 3PY 0.00071 0.00004 0.00051 0.00078 -0.00570 73 3PZ -0.00084 0.00033 0.00076 -0.00103 -0.00436 74 4XX 0.00014 -0.00002 0.00006 -0.00623 -0.00620 75 4YY 0.00010 -0.00009 -0.00004 -0.00626 -0.00585 76 4ZZ 0.00007 -0.00002 -0.00005 -0.00619 -0.00609 77 4XY 0.00009 0.00002 -0.00004 0.00008 -0.00005 78 4XZ -0.00009 0.00002 -0.00016 -0.00016 -0.00012 79 4YZ -0.00008 -0.00003 0.00000 0.00011 0.00003 80 8 H 1S 0.00012 0.00006 0.00006 -0.00022 -0.00016 81 2S 0.00007 0.00009 0.00033 0.00145 0.00020 82 9 C 1S 0.00000 0.00001 -0.00014 0.71632 -0.68794 83 2S 0.00007 0.00026 -0.00042 0.03543 -0.03521 84 2PX 0.00005 -0.00025 -0.00001 -0.00033 0.00026 85 2PY 0.00001 0.00015 0.00013 0.00017 0.00017 86 2PZ -0.00003 0.00019 0.00001 0.00060 -0.00070 87 3S 0.00024 -0.00215 0.00098 -0.00841 0.02185 88 3PX -0.00042 0.00097 -0.00065 -0.00010 -0.00052 89 3PY 0.00002 -0.00071 -0.00051 -0.00054 -0.00573 90 3PZ 0.00040 -0.00082 0.00076 -0.00122 0.00431 91 4XX -0.00004 0.00014 0.00006 -0.00648 0.00593 92 4YY -0.00010 0.00009 -0.00004 -0.00650 0.00558 93 4ZZ -0.00003 0.00007 -0.00005 -0.00643 0.00583 94 4XY -0.00002 -0.00009 0.00004 -0.00008 -0.00006 95 4XZ 0.00002 -0.00009 -0.00016 -0.00016 0.00012 96 4YZ 0.00002 0.00008 0.00000 -0.00012 0.00002 97 10 H 1S 0.00005 0.00012 0.00006 -0.00023 0.00015 98 2S 0.00009 0.00008 0.00033 0.00146 -0.00015 99 11 H 1S 0.00000 0.00002 -0.00001 -0.00009 0.00010 100 2S -0.00005 0.00012 -0.00027 -0.00006 -0.00003 101 12 H 1S 0.00002 0.00000 -0.00001 -0.00008 -0.00010 102 2S 0.00012 -0.00004 -0.00027 -0.00007 0.00002 103 13 C 1S -0.00001 0.00002 -0.00002 -0.00010 0.00004 104 2S -0.00003 0.00012 -0.00008 -0.00018 0.00011 105 2PX 0.00001 0.00001 0.00001 0.00007 -0.00004 106 2PY -0.00001 -0.00001 0.00005 0.00002 0.00001 107 2PZ -0.00001 -0.00003 0.00001 0.00001 0.00003 108 3S 0.00051 -0.00134 0.00029 0.00044 0.00134 109 3PX -0.00026 0.00054 -0.00030 -0.00003 -0.00070 110 3PY -0.00024 0.00003 -0.00026 0.00013 -0.00044 111 3PZ 0.00020 -0.00032 0.00022 -0.00009 0.00075 112 4XX 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 113 4YY 0.00000 0.00002 -0.00003 -0.00007 0.00007 114 4ZZ -0.00001 0.00004 -0.00003 -0.00011 0.00005 115 4XY 0.00000 0.00001 0.00001 -0.00002 0.00000 116 4XZ 0.00000 0.00003 -0.00002 0.00002 -0.00001 117 4YZ 0.00001 -0.00001 0.00000 0.00007 -0.00007 118 14 H 1S 0.00002 0.00002 0.00003 0.00002 0.00003 119 2S 0.00010 -0.00009 0.00014 -0.00021 0.00036 120 15 C 1S 0.00002 0.00000 -0.00002 -0.00010 -0.00004 121 2S 0.00013 -0.00002 -0.00008 -0.00017 -0.00011 122 2PX 0.00001 0.00001 0.00001 0.00006 0.00004 123 2PY 0.00001 0.00001 -0.00005 -0.00002 0.00001 124 2PZ -0.00003 -0.00001 0.00001 0.00001 -0.00003 125 3S -0.00138 0.00040 0.00029 0.00049 -0.00132 126 3PX 0.00056 -0.00021 -0.00030 -0.00006 0.00070 127 3PY -0.00005 0.00024 0.00026 -0.00011 -0.00045 128 3PZ -0.00033 0.00017 0.00022 -0.00006 -0.00075 129 4XX 0.00000 -0.00001 -0.00001 -0.00003 0.00001 130 4YY 0.00002 0.00000 -0.00003 -0.00007 -0.00007 131 4ZZ 0.00004 0.00000 -0.00003 -0.00011 -0.00005 132 4XY -0.00001 0.00000 -0.00001 0.00002 0.00001 133 4XZ 0.00003 0.00000 -0.00002 0.00002 0.00001 134 4YZ 0.00001 0.00000 0.00000 -0.00006 -0.00007 135 16 H 1S 0.00002 0.00002 0.00003 0.00002 -0.00003 136 2S -0.00009 0.00009 0.00014 -0.00019 -0.00037 137 17 O 1S 0.99188 0.04065 -0.00008 -0.00005 -0.00016 138 2S 0.02569 0.00112 -0.00007 -0.00001 -0.00050 139 2PX 0.00020 0.00001 0.00008 -0.00008 -0.00004 140 2PY 0.00086 0.00002 0.00000 0.00003 -0.00003 141 2PZ -0.00014 0.00001 -0.00006 0.00006 0.00002 142 3S 0.01306 0.00036 0.00167 0.00060 0.00467 143 3PX 0.00040 -0.00008 -0.00058 0.00048 0.00093 144 3PY 0.00036 0.00010 -0.00011 -0.00054 0.00055 145 3PZ -0.00014 0.00001 0.00044 -0.00018 -0.00018 146 4XX -0.00821 -0.00031 -0.00017 -0.00019 -0.00038 147 4YY -0.00829 -0.00037 -0.00050 -0.00006 -0.00044 148 4ZZ -0.00821 -0.00030 -0.00007 -0.00014 -0.00043 149 4XY 0.00002 -0.00001 0.00018 -0.00006 -0.00013 150 4XZ 0.00004 0.00002 0.00018 0.00028 0.00035 151 4YZ -0.00001 0.00000 -0.00017 0.00007 0.00012 152 18 O 1S -0.04063 0.99188 -0.00008 -0.00005 0.00016 153 2S -0.00098 0.02569 -0.00007 -0.00003 0.00049 154 2PX -0.00001 0.00020 0.00008 -0.00009 0.00004 155 2PY 0.00005 -0.00086 0.00000 -0.00003 -0.00003 156 2PZ 0.00002 -0.00014 -0.00006 0.00006 -0.00002 157 3S -0.00071 0.01304 0.00167 0.00080 -0.00464 158 3PX -0.00012 0.00039 -0.00058 0.00052 -0.00091 159 3PY -0.00007 -0.00037 0.00011 0.00051 0.00057 160 3PZ 0.00002 -0.00014 0.00044 -0.00019 0.00017 161 4XX 0.00036 -0.00820 -0.00017 -0.00021 0.00037 162 4YY 0.00031 -0.00829 -0.00050 -0.00007 0.00044 163 4ZZ 0.00037 -0.00820 -0.00007 -0.00016 0.00042 164 4XY 0.00001 -0.00001 -0.00018 0.00007 -0.00013 165 4XZ 0.00002 0.00005 0.00018 0.00029 -0.00033 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0.00004 188 23 H 1S 0.00000 0.00000 0.00001 -0.00001 0.00041 189 2S 0.00003 0.00001 0.00030 -0.00041 -0.00163 186 187 188 189 186 22 H 1S 0.21401 187 2S 0.11459 0.16111 188 23 H 1S 0.00000 0.00040 0.21431 189 2S 0.00043 0.00384 0.11234 0.16975 Gross orbital populations: 1 1 1 C 1S 1.99221 2 2S 0.68102 3 2PX 0.71909 4 2PY 0.68986 5 2PZ 0.69611 6 3S 0.58734 7 3PX 0.33866 8 3PY 0.26393 9 3PZ 0.28326 10 4XX 0.00485 11 4YY -0.00227 12 4ZZ -0.00063 13 4XY 0.00703 14 4XZ 0.00957 15 4YZ 0.00772 16 2 C 1S 1.99281 17 2S 0.70142 18 2PX 0.62536 19 2PY 0.72168 20 2PZ 0.68161 21 3S 0.60315 22 3PX 0.30477 23 3PY 0.25712 24 3PZ 0.25874 25 4XX -0.01402 26 4YY 0.01101 27 4ZZ -0.00501 28 4XY 0.00445 29 4XZ 0.00747 30 4YZ 0.00653 31 3 C 1S 1.99281 32 2S 0.70140 33 2PX 0.62548 34 2PY 0.72163 35 2PZ 0.68152 36 3S 0.60325 37 3PX 0.30453 38 3PY 0.25725 39 3PZ 0.25870 40 4XX -0.01399 41 4YY 0.01100 42 4ZZ -0.00501 43 4XY 0.00445 44 4XZ 0.00748 45 4YZ 0.00652 46 4 C 1S 1.99221 47 2S 0.68103 48 2PX 0.71910 49 2PY 0.68985 50 2PZ 0.69610 51 3S 0.58732 52 3PX 0.33864 53 3PY 0.26385 54 3PZ 0.28331 55 4XX 0.00486 56 4YY -0.00227 57 4ZZ -0.00064 58 4XY 0.00701 59 4XZ 0.00958 60 4YZ 0.00772 61 5 H 1S 0.52593 62 2S 0.33048 63 6 H 1S 0.52757 64 2S 0.32790 65 7 C 1S 1.99238 66 2S 0.70397 67 2PX 0.58747 68 2PY 0.75194 69 2PZ 0.65512 70 3S 0.50398 71 3PX 0.23755 72 3PY 0.17136 73 3PZ 0.27958 74 4XX -0.00693 75 4YY 0.00814 76 4ZZ -0.00342 77 4XY 0.01083 78 4XZ 0.01093 79 4YZ 0.01430 80 8 H 1S 0.53223 81 2S 0.29824 82 9 C 1S 1.99238 83 2S 0.70394 84 2PX 0.58742 85 2PY 0.75206 86 2PZ 0.65501 87 3S 0.50414 88 3PX 0.23749 89 3PY 0.17152 90 3PZ 0.27949 91 4XX -0.00693 92 4YY 0.00816 93 4ZZ -0.00342 94 4XY 0.01081 95 4XZ 0.01094 96 4YZ 0.01430 97 10 H 1S 0.53223 98 2S 0.29828 99 11 H 1S 0.53364 100 2S 0.33920 101 12 H 1S 0.53365 102 2S 0.33921 103 13 C 1S 1.99197 104 2S 0.70229 105 2PX 0.66080 106 2PY 0.74640 107 2PZ 0.67730 108 3S 0.50065 109 3PX 0.30124 110 3PY 0.20198 111 3PZ 0.31653 112 4XX -0.00998 113 4YY 0.00141 114 4ZZ -0.00733 115 4XY 0.00900 116 4XZ 0.00562 117 4YZ 0.00981 118 14 H 1S 0.53332 119 2S 0.35119 120 15 C 1S 1.99197 121 2S 0.70231 122 2PX 0.66074 123 2PY 0.74645 124 2PZ 0.67727 125 3S 0.50065 126 3PX 0.30143 127 3PY 0.20189 128 3PZ 0.31644 129 4XX -0.00999 130 4YY 0.00139 131 4ZZ -0.00731 132 4XY 0.00900 133 4XZ 0.00562 134 4YZ 0.00981 135 16 H 1S 0.53332 136 2S 0.35120 137 17 O 1S 1.99238 138 2S 0.89919 139 2PX 0.93245 140 2PY 0.94942 141 2PZ 1.01534 142 3S 1.02322 143 3PX 0.52036 144 3PY 0.56564 145 3PZ 0.58443 146 4XX 0.00085 147 4YY -0.00163 148 4ZZ -0.00653 149 4XY 0.00754 150 4XZ 0.00382 151 4YZ 0.00629 152 18 O 1S 1.99238 153 2S 0.89917 154 2PX 0.93246 155 2PY 0.94923 156 2PZ 1.01551 157 3S 1.02325 158 3PX 0.52039 159 3PY 0.56550 160 3PZ 0.58461 161 4XX 0.00085 162 4YY -0.00161 163 4ZZ -0.00654 164 4XY 0.00753 165 4XZ 0.00382 166 4YZ 0.00628 167 19 C 1S 1.99201 168 2S 0.71310 169 2PX 0.70875 170 2PY 0.51737 171 2PZ 0.73266 172 3S 0.47412 173 3PX 0.23620 174 3PY 0.10667 175 3PZ 0.25026 176 4XX 0.01194 177 4YY 0.00118 178 4ZZ 0.01379 179 4XY 0.01802 180 4XZ 0.00776 181 4YZ 0.01628 182 20 H 1S 0.53862 183 2S 0.30639 184 21 H 1S 0.53904 185 2S 0.31147 186 22 H 1S 0.52593 187 2S 0.33046 188 23 H 1S 0.52755 189 2S 0.32789 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.061489 0.375327 -0.035360 0.339155 0.372537 -0.030484 2 C 0.375327 5.029692 -0.023859 -0.035384 -0.038351 0.001757 3 C -0.035360 -0.023859 5.029781 0.375271 0.002054 -0.033999 4 C 0.339155 -0.035384 0.375271 5.061527 -0.032928 0.352036 5 H 0.372537 -0.038351 0.002054 -0.032928 0.604327 0.004661 6 H -0.030484 0.001757 -0.033999 0.352036 0.004661 0.608705 7 C -0.009615 0.159003 -0.011953 -0.018650 0.002672 0.001400 8 H 0.001362 -0.031287 0.001795 0.000293 -0.000098 -0.000069 9 C -0.018608 -0.011944 0.159228 -0.009678 0.000377 -0.012416 10 H 0.000291 0.001797 -0.031354 0.001372 0.000006 0.000685 11 H 0.005445 0.000207 0.363131 -0.050005 -0.000125 -0.000704 12 H -0.050001 0.363142 0.000205 0.005445 -0.000810 -0.000175 13 C -0.030723 -0.044522 0.511240 -0.021546 0.002110 0.003921 14 H -0.000187 0.006253 -0.053712 0.005455 0.000006 -0.000192 15 C -0.021568 0.511509 -0.044472 -0.030721 -0.006107 0.000941 16 H 0.005456 -0.053710 0.006255 -0.000188 -0.000043 0.000016 17 O -0.007172 -0.021049 -0.000633 0.001091 0.000097 -0.000048 18 O 0.001082 -0.000629 -0.021095 -0.007142 -0.000035 0.016322 19 C -0.000425 0.000314 0.000314 -0.000418 -0.000022 -0.000778 20 H 0.000098 -0.000132 -0.000132 0.000098 -0.000002 0.000316 21 H 0.000558 0.000908 0.000910 0.000550 0.000047 -0.001628 22 H -0.032917 0.002043 -0.038336 0.372521 -0.013178 -0.040768 23 H 0.352004 -0.034007 0.001749 -0.030480 -0.040784 -0.014027 7 8 9 10 11 12 1 C -0.009615 0.001362 -0.018608 0.000291 0.005445 -0.050001 2 C 0.159003 -0.031287 -0.011944 0.001797 0.000207 0.363142 3 C -0.011953 0.001795 0.159228 -0.031354 0.363131 0.000205 4 C -0.018650 0.000293 -0.009678 0.001372 -0.050005 0.005445 5 H 0.002672 -0.000098 0.000377 0.000006 -0.000125 -0.000810 6 H 0.001400 -0.000069 -0.012416 0.000685 -0.000704 -0.000175 7 C 4.956352 0.382447 0.452995 -0.039917 0.001874 -0.014261 8 H 0.382447 0.551182 -0.039910 -0.001043 -0.000049 -0.001365 9 C 0.452995 -0.039910 4.956504 0.382446 -0.014300 0.001865 10 H -0.039917 -0.001043 0.382446 0.551316 -0.001374 -0.000048 11 H 0.001874 -0.000049 -0.014300 -0.001374 0.610305 -0.000004 12 H -0.014261 -0.001365 0.001865 -0.000048 -0.000004 0.610284 13 C -0.033021 0.002526 -0.034531 -0.006345 -0.041424 0.007152 14 H -0.000002 0.000003 0.001182 0.000554 -0.007465 -0.000136 15 C -0.034344 -0.006343 -0.032970 0.002515 0.007154 -0.041436 16 H 0.001183 0.000551 -0.000001 0.000003 -0.000136 -0.007466 17 O 0.209227 -0.037950 -0.032260 0.002415 -0.000023 0.001398 18 O -0.032230 0.002415 0.209122 -0.037954 0.001403 -0.000023 19 C -0.052124 0.005574 -0.052133 0.005570 -0.000094 -0.000093 20 H 0.003053 0.000110 0.003057 0.000111 0.000001 0.000001 21 H 0.005200 -0.000368 0.005194 -0.000368 0.000011 0.000011 22 H 0.000377 0.000006 0.002674 -0.000098 -0.000811 -0.000125 23 H -0.012470 0.000687 0.001400 -0.000069 -0.000175 -0.000700 13 14 15 16 17 18 1 C -0.030723 -0.000187 -0.021568 0.005456 -0.007172 0.001082 2 C -0.044522 0.006253 0.511509 -0.053710 -0.021049 -0.000629 3 C 0.511240 -0.053712 -0.044472 0.006255 -0.000633 -0.021095 4 C -0.021546 0.005455 -0.030721 -0.000188 0.001091 -0.007142 5 H 0.002110 0.000006 -0.006107 -0.000043 0.000097 -0.000035 6 H 0.003921 -0.000192 0.000941 0.000016 -0.000048 0.016322 7 C -0.033021 -0.000002 -0.034344 0.001183 0.209227 -0.032230 8 H 0.002526 0.000003 -0.006343 0.000551 -0.037950 0.002415 9 C -0.034531 0.001182 -0.032970 -0.000001 -0.032260 0.209122 10 H -0.006345 0.000554 0.002515 0.000003 0.002415 -0.037954 11 H -0.041424 -0.007465 0.007154 -0.000136 -0.000023 0.001403 12 H 0.007152 -0.000136 -0.041436 -0.007466 0.001398 -0.000023 13 C 4.926996 0.368712 0.551134 -0.050689 0.000994 0.001076 14 H 0.368712 0.622209 -0.050660 -0.007449 0.000002 -0.000032 15 C 0.551134 -0.050660 4.926448 0.368698 0.001068 0.000991 16 H -0.050689 -0.007449 0.368698 0.622257 -0.000032 0.000002 17 O 0.000994 0.000002 0.001068 -0.000032 8.238381 -0.040232 18 O 0.001076 -0.000032 0.000991 0.000002 -0.040232 8.238564 19 C -0.000148 0.000000 -0.000148 0.000000 0.246416 0.246458 20 H 0.000013 0.000000 0.000013 0.000000 -0.037515 -0.037519 21 H -0.000070 0.000000 -0.000070 0.000000 -0.047740 -0.047752 22 H -0.006121 -0.000043 0.002117 0.000006 -0.000035 0.000097 23 H 0.000944 0.000016 0.003915 -0.000192 0.016366 -0.000046 19 20 21 22 23 1 C -0.000425 0.000098 0.000558 -0.032917 0.352004 2 C 0.000314 -0.000132 0.000908 0.002043 -0.034007 3 C 0.000314 -0.000132 0.000910 -0.038336 0.001749 4 C -0.000418 0.000098 0.000550 0.372521 -0.030480 5 H -0.000022 -0.000002 0.000047 -0.013178 -0.040784 6 H -0.000778 0.000316 -0.001628 -0.040768 -0.014027 7 C -0.052124 0.003053 0.005200 0.000377 -0.012470 8 H 0.005574 0.000110 -0.000368 0.000006 0.000687 9 C -0.052133 0.003057 0.005194 0.002674 0.001400 10 H 0.005570 0.000111 -0.000368 -0.000098 -0.000069 11 H -0.000094 0.000001 0.000011 -0.000811 -0.000175 12 H -0.000093 0.000001 0.000011 -0.000125 -0.000700 13 C -0.000148 0.000013 -0.000070 -0.006121 0.000944 14 H 0.000000 0.000000 0.000000 -0.000043 0.000016 15 C -0.000148 0.000013 -0.000070 0.002117 0.003915 16 H 0.000000 0.000000 0.000000 0.000006 -0.000192 17 O 0.246416 -0.037515 -0.047740 -0.000035 0.016366 18 O 0.246458 -0.037519 -0.047752 0.000097 -0.000046 19 C 4.680566 0.364840 0.357213 -0.000022 -0.000779 20 H 0.364840 0.610329 -0.062044 -0.000002 0.000316 21 H 0.357213 -0.062044 0.641542 0.000047 -0.001636 22 H -0.000022 -0.000002 0.000047 0.604296 0.004665 23 H -0.000779 0.000316 -0.001636 0.004665 0.608746 Mulliken charges: 1 1 C -0.277743 2 C -0.157078 3 C -0.157028 4 C -0.277675 5 H 0.143589 6 H 0.144528 7 C 0.082806 8 H 0.169531 9 C 0.082705 10 H 0.169491 11 H 0.127158 12 H 0.127142 13 C -0.107676 14 H 0.115488 15 C -0.107666 16 H 0.115478 17 O -0.492766 18 O -0.492843 19 C 0.199916 20 H 0.154992 21 H 0.149485 22 H 0.143607 23 H 0.144556 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.010403 2 C -0.029936 3 C -0.029870 4 C 0.010461 7 C 0.252337 9 C 0.252196 13 C 0.007812 15 C 0.007812 17 O -0.492766 18 O -0.492843 19 C 0.504394 APT charges: 1 1 C -0.861236 2 C -0.592904 3 C -0.593123 4 C -0.861198 5 H 0.546200 6 H 0.335041 7 C -0.365141 8 H 0.517912 9 C -0.365287 10 H 0.518063 11 H 0.460149 12 H 0.460199 13 C -0.484337 14 H 0.584610 15 C -0.484220 16 H 0.584547 17 O -0.345375 18 O -0.345547 19 C -0.539877 20 H 0.630672 21 H 0.319857 22 H 0.546148 23 H 0.334848 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.019812 2 C -0.132706 3 C -0.132974 4 C 0.019990 7 C 0.152771 9 C 0.152776 13 C 0.100273 15 C 0.100327 17 O -0.345375 18 O -0.345547 19 C 0.410652 Electronic spatial extent (au): = 1390.8830 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3098 Y= -0.0003 Z= -0.2094 Tot= 0.3739 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8594 YY= -66.1595 ZZ= -61.7268 XY= 0.0020 XZ= -2.6013 YZ= -0.0029 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2775 YY= -1.5776 ZZ= 2.8551 XY= 0.0020 XZ= -2.6013 YZ= -0.0029 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -34.8738 YYY= 0.0094 ZZZ= -2.9516 XYY= 5.2681 XXY= -0.0088 XXZ= 1.4998 XZZ= -3.9425 YZZ= -0.0035 YYZ= -5.0908 XYZ= 0.0089 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.6118 YYYY= -454.7170 ZZZZ= -407.1842 XXXY= 0.0334 XXXZ= -19.5338 YYYX= -0.0021 YYYZ= 0.0018 ZZZX= 0.3748 ZZZY= 0.0185 XXYY= -253.5523 XXZZ= -216.4408 YYZZ= -137.9538 XXYZ= -0.0188 YYXZ= -3.5030 ZZXY= -0.0082 N-N= 6.604834647943D+02 E-N=-2.486020711937D+03 KE= 4.958093432682D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.170457 29.026892 2 O -19.170413 29.026908 3 O -10.293252 15.889667 4 O -10.241237 15.882513 5 O -10.240709 15.893940 6 O -10.188204 15.890549 7 O -10.188169 15.885938 8 O -10.180515 15.882656 9 O -10.180318 15.889291 10 O -10.166798 15.876196 11 O -10.166285 15.886100 12 O -1.088072 2.283557 13 O -0.999385 2.767635 14 O -0.835078 1.394704 15 O -0.760563 1.677527 16 O -0.734138 1.497504 17 O -0.732303 1.513666 18 O -0.641321 1.900766 19 O -0.612374 1.610804 20 O -0.599427 1.542436 21 O -0.587119 1.401539 22 O -0.527545 1.247152 23 O -0.511451 1.103886 24 O -0.493559 1.049539 25 O -0.470957 1.359513 26 O -0.443150 1.029027 27 O -0.442924 1.607064 28 O -0.434989 1.690427 29 O -0.406473 1.392571 30 O -0.399560 1.219041 31 O -0.388392 1.811832 32 O -0.385887 1.223187 33 O -0.372165 1.423068 34 O -0.355802 1.385120 35 O -0.347163 2.473703 36 O -0.324463 1.482290 37 O -0.317521 1.405716 38 O -0.313670 1.773997 39 O -0.279437 1.502599 40 O -0.202585 1.352092 41 O -0.183882 1.752060 42 V 0.000719 1.510741 43 V 0.017752 1.637680 44 V 0.080532 0.954796 45 V 0.107053 1.041294 46 V 0.113911 1.991117 47 V 0.120978 0.961775 48 V 0.125966 1.514483 49 V 0.132782 1.334390 50 V 0.144512 1.273692 51 V 0.146383 1.254110 52 V 0.164469 1.925590 53 V 0.168392 1.646458 54 V 0.175844 1.299267 55 V 0.191580 1.262892 56 V 0.192283 1.997358 57 V 0.203075 1.233071 58 V 0.228788 1.228735 59 V 0.235364 1.167242 60 V 0.242928 1.427176 61 V 0.252970 1.464787 62 V 0.309583 1.689296 63 V 0.313836 1.507982 64 V 0.327901 1.919618 65 V 0.358495 2.544777 66 V 0.437455 1.981375 67 V 0.471548 1.808788 68 V 0.475889 1.813615 69 V 0.493255 1.677291 70 V 0.513306 2.067360 71 V 0.522663 1.954883 72 V 0.542362 2.475959 73 V 0.544412 1.920610 74 V 0.552829 1.951810 75 V 0.561833 2.277125 76 V 0.574666 2.142368 77 V 0.605496 2.269685 78 V 0.618979 1.980381 79 V 0.636755 1.989918 80 V 0.646220 2.490632 81 V 0.677810 2.473503 82 V 0.688265 2.500642 83 V 0.708620 2.479230 84 V 0.722638 2.481037 85 V 0.745064 2.569286 86 V 0.771351 2.526793 87 V 0.778561 2.228434 88 V 0.801047 2.668575 89 V 0.807638 2.458728 90 V 0.816154 2.575081 91 V 0.834024 2.514340 92 V 0.850872 2.702399 93 V 0.851666 2.262558 94 V 0.856983 2.778558 95 V 0.881751 2.806317 96 V 0.882721 2.626986 97 V 0.888647 2.727429 98 V 0.893888 2.460862 99 V 0.896014 2.577784 100 V 0.914018 2.683209 101 V 0.924727 2.584135 102 V 0.941926 2.582442 103 V 0.952604 2.695402 104 V 1.007920 2.239721 105 V 1.014800 2.432112 106 V 1.026714 2.835677 107 V 1.038015 2.336640 108 V 1.097689 3.175379 109 V 1.098668 2.942442 110 V 1.129598 2.461279 111 V 1.187351 2.703580 112 V 1.188645 3.035035 113 V 1.223285 2.411551 114 V 1.236790 2.496600 115 V 1.281777 2.619757 116 V 1.292318 2.575712 117 V 1.378385 2.658506 118 V 1.379682 2.833323 119 V 1.428217 2.612105 120 V 1.444536 2.590215 121 V 1.450925 2.632993 122 V 1.482566 2.611931 123 V 1.502822 2.854277 124 V 1.518715 2.814923 125 V 1.531031 2.760385 126 V 1.622152 2.793513 127 V 1.647125 2.765044 128 V 1.665533 2.877728 129 V 1.713906 2.911294 130 V 1.736633 2.905588 131 V 1.771899 2.929277 132 V 1.775561 3.074822 133 V 1.795623 3.099292 134 V 1.855972 3.224128 135 V 1.862743 3.107665 136 V 1.899379 3.317518 137 V 1.915613 3.229700 138 V 1.931432 3.860069 139 V 1.969195 3.391339 140 V 1.987806 3.402561 141 V 1.993923 3.617215 142 V 2.005406 3.415509 143 V 2.027545 3.666168 144 V 2.032354 3.533128 145 V 2.057448 3.452183 146 V 2.104170 3.470939 147 V 2.128642 3.540974 148 V 2.158730 3.709425 149 V 2.163770 3.695648 150 V 2.218070 3.479258 151 V 2.240157 3.498143 152 V 2.258258 3.596305 153 V 2.270202 3.522976 154 V 2.304302 3.965353 155 V 2.314286 3.629701 156 V 2.320755 3.612423 157 V 2.385408 3.744480 158 V 2.409789 3.825847 159 V 2.411493 3.714534 160 V 2.445119 3.898514 161 V 2.457655 3.856346 162 V 2.484043 3.900945 163 V 2.525386 3.951336 164 V 2.547632 4.030100 165 V 2.595638 4.300218 166 V 2.629193 4.422942 167 V 2.673310 4.227724 168 V 2.691269 4.250813 169 V 2.698555 4.367675 170 V 2.704129 4.335501 171 V 2.736976 4.261334 172 V 2.756537 4.301582 173 V 2.834039 4.415942 174 V 2.849173 4.641343 175 V 2.859967 4.635413 176 V 2.945370 4.770546 177 V 3.118529 4.888182 178 V 3.142334 4.867307 179 V 4.014529 10.856204 180 V 4.145329 10.684464 181 V 4.149597 10.153581 182 V 4.251742 10.325491 183 V 4.276327 10.302990 184 V 4.373827 10.564864 185 V 4.412336 10.414572 186 V 4.468021 10.422320 187 V 4.512057 10.458616 188 V 4.677856 10.784096 189 V 4.941015 11.865065 Total kinetic energy from orbitals= 4.958093432682D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 194.532 0.021 175.147 -1.194 0.011 128.429 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 -0.000912603 -0.009003179 0.012519252 2 6 -0.019800325 0.001108921 -0.007021795 3 6 -0.019797505 -0.001050898 -0.007021026 4 6 -0.000871952 0.008955323 0.012521746 5 1 -0.004643567 0.001717392 -0.004539329 6 1 0.008465657 -0.000235070 -0.003094692 7 6 -0.001350891 -0.021251959 0.022359949 8 1 -0.003599178 0.005359164 -0.009583061 9 6 -0.001320273 0.021236468 0.022382876 10 1 -0.003585497 -0.005353978 -0.009533726 11 1 0.004475700 0.000250445 0.000192061 12 1 0.004471109 -0.000265902 0.000213341 13 6 0.018755339 -0.018657411 0.000445471 14 1 -0.000356852 0.000813941 -0.002253641 15 6 0.018742289 0.018671764 0.000423983 16 1 -0.000351947 -0.000819603 -0.002234600 17 8 -0.007538867 0.017449445 -0.001499103 18 8 -0.007523908 -0.017463541 -0.001547844 19 6 0.021026718 0.000012856 -0.021563653 20 1 -0.000670093 -0.000007302 0.008319196 21 1 -0.007452523 0.000000039 -0.001843346 22 1 -0.004651604 -0.001705141 -0.004553393 23 1 0.008490776 0.000238226 -0.003088664 ------------------------------------------------------------------- Cartesian Forces: Max 0.022382876 RMS 0.010074413 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015309900 RMS 0.003643483 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 --- -0.04347 0.00052 0.00057 0.00209 0.00369 Eigenvalues --- 0.00736 0.01351 0.01369 0.01493 0.01590 Eigenvalues --- 0.01864 0.01977 0.02291 0.02366 0.02510 Eigenvalues --- 0.02913 0.03108 0.03317 0.03320 0.03727 Eigenvalues --- 0.04193 0.04292 0.04730 0.05017 0.05281 Eigenvalues --- 0.05302 0.05453 0.05786 0.06217 0.06465 Eigenvalues --- 0.08242 0.08437 0.08848 0.09477 0.11215 Eigenvalues --- 0.11795 0.12189 0.12732 0.15492 0.16232 Eigenvalues --- 0.16924 0.18886 0.23094 0.23915 0.25538 Eigenvalues --- 0.26082 0.27579 0.28273 0.29851 0.30386 Eigenvalues --- 0.31019 0.32083 0.33255 0.33974 0.35162 Eigenvalues --- 0.35183 0.36041 0.36145 0.38803 0.38928 Eigenvalues --- 0.40714 0.40997 0.43345 Eigenvectors required to have negative eigenvalues: R9 R5 D71 D73 D80 1 -0.55241 -0.55175 -0.18645 0.18640 -0.13887 D76 R16 D67 D69 D55 1 0.13876 0.13837 0.11767 -0.11763 0.11478 RFO step: Lambda0=4.432116997D-03 Lambda=-1.42173059D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.696 Iteration 1 RMS(Cart)= 0.03191302 RMS(Int)= 0.00050431 Iteration 2 RMS(Cart)= 0.00052634 RMS(Int)= 0.00021440 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021440 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84862 0.00303 0.00000 0.00832 0.00845 2.85707 R2 2.91200 0.00339 0.00000 0.02078 0.02070 2.93270 R3 2.09783 -0.00669 0.00000 -0.01455 -0.01455 2.08327 R4 2.09497 -0.00749 0.00000 -0.01620 -0.01604 2.07892 R5 4.05396 0.00079 0.00000 0.17498 0.17515 4.22911 R6 2.05898 -0.00041 0.00000 -0.00084 -0.00084 2.05814 R7 2.62794 0.01531 0.00000 -0.00358 -0.00383 2.62411 R8 2.84873 0.00303 0.00000 0.00830 0.00843 2.85716 R9 4.05134 0.00077 0.00000 0.17519 0.17535 4.22670 R10 2.05904 -0.00043 0.00000 -0.00088 -0.00088 2.05816 R11 2.62805 0.01531 0.00000 -0.00361 -0.00386 2.62419 R12 2.09489 -0.00747 0.00000 -0.01615 -0.01600 2.07889 R13 2.09785 -0.00670 0.00000 -0.01458 -0.01458 2.08327 R14 4.29140 0.00202 0.00000 0.05762 0.05769 4.34909 R15 2.02840 0.00230 0.00000 0.00382 0.00382 2.03222 R16 2.64717 0.00407 0.00000 -0.01752 -0.01698 2.63020 R17 2.66887 -0.00856 0.00000 -0.02607 -0.02627 2.64260 R18 2.02855 0.00227 0.00000 0.00375 0.00375 2.03230 R19 2.66914 -0.00857 0.00000 -0.02615 -0.02635 2.64279 R20 2.05099 0.00172 0.00000 0.00360 0.00360 2.05459 R21 2.65757 -0.01364 0.00000 -0.00166 -0.00218 2.65540 R22 2.05104 0.00171 0.00000 0.00358 0.00358 2.05462 R23 2.74466 -0.01322 0.00000 -0.03752 -0.03757 2.70710 R24 2.74453 -0.01321 0.00000 -0.03747 -0.03751 2.70701 R25 2.07528 -0.00199 0.00000 0.00038 0.00038 2.07565 R26 2.07410 -0.00234 0.00000 -0.00114 -0.00142 2.07268 R27 4.29146 0.00203 0.00000 0.05767 0.05774 4.34920 A1 1.96882 -0.00116 0.00000 -0.00094 -0.00131 1.96752 A2 1.88380 0.00038 0.00000 -0.00507 -0.00511 1.87869 A3 1.91820 -0.00015 0.00000 0.00338 0.00376 1.92196 A4 1.91234 0.00039 0.00000 -0.00335 -0.00307 1.90928 A5 1.93011 0.00094 0.00000 0.00728 0.00710 1.93721 A6 1.84592 -0.00035 0.00000 -0.00171 -0.00183 1.84409 A7 1.69680 -0.00309 0.00000 -0.03397 -0.03403 1.66277 A8 2.00382 0.00024 0.00000 0.01001 0.00996 2.01378 A9 2.09778 -0.00051 0.00000 0.00062 0.00113 2.09890 A10 1.71079 0.00004 0.00000 0.00511 0.00562 1.71640 A11 1.66880 0.00668 0.00000 0.03131 0.03108 1.69989 A12 2.10635 -0.00134 0.00000 -0.01236 -0.01278 2.09357 A13 1.69767 -0.00310 0.00000 -0.03407 -0.03414 1.66353 A14 2.00346 0.00025 0.00000 0.01015 0.01010 2.01356 A15 2.09753 -0.00053 0.00000 0.00061 0.00111 2.09864 A16 1.71081 0.00004 0.00000 0.00501 0.00551 1.71632 A17 1.66930 0.00668 0.00000 0.03124 0.03101 1.70032 A18 2.10639 -0.00134 0.00000 -0.01239 -0.01281 2.09358 A19 1.96882 -0.00114 0.00000 -0.00089 -0.00126 1.96756 A20 1.93020 0.00092 0.00000 0.00721 0.00702 1.93722 A21 1.91226 0.00039 0.00000 -0.00330 -0.00302 1.90924 A22 1.91828 -0.00015 0.00000 0.00338 0.00377 1.92205 A23 1.88369 0.00037 0.00000 -0.00512 -0.00516 1.87853 A24 1.84595 -0.00035 0.00000 -0.00169 -0.00181 1.84413 A25 2.14631 -0.00066 0.00000 0.00477 0.00491 2.15122 A26 1.53225 0.00304 0.00000 0.00511 0.00445 1.53670 A27 1.88074 -0.00064 0.00000 -0.00871 -0.00866 1.87208 A28 1.79133 0.00538 0.00000 0.01995 0.01979 1.81112 A29 2.30143 -0.00510 0.00000 -0.03767 -0.03746 2.26397 A30 1.94106 0.00391 0.00000 0.03389 0.03379 1.97485 A31 1.90606 -0.00242 0.00000 -0.00155 -0.00170 1.90436 A32 1.88099 -0.00061 0.00000 -0.00863 -0.00857 1.87242 A33 1.53361 0.00301 0.00000 0.00481 0.00414 1.53775 A34 1.79119 0.00539 0.00000 0.01999 0.01983 1.81102 A35 2.30079 -0.00510 0.00000 -0.03750 -0.03729 2.26349 A36 1.90595 -0.00244 0.00000 -0.00158 -0.00173 1.90422 A37 1.94093 0.00390 0.00000 0.03385 0.03376 1.97469 A38 2.11456 -0.00008 0.00000 -0.00846 -0.00854 2.10601 A39 2.05831 -0.00022 0.00000 0.00595 0.00571 2.06402 A40 2.09716 -0.00006 0.00000 -0.00231 -0.00246 2.09470 A41 2.05860 -0.00022 0.00000 0.00587 0.00563 2.06423 A42 2.11448 -0.00009 0.00000 -0.00847 -0.00856 2.10592 A43 2.09694 -0.00005 0.00000 -0.00220 -0.00235 2.09459 A44 1.87448 0.00011 0.00000 -0.00452 -0.00452 1.86996 A45 1.87447 0.00013 0.00000 -0.00449 -0.00449 1.86998 A46 1.86181 0.00452 0.00000 0.01072 0.01079 1.87260 A47 1.88848 0.00114 0.00000 0.01771 0.01735 1.90583 A48 1.89786 -0.00030 0.00000 0.00783 0.00759 1.90545 A49 1.88855 0.00115 0.00000 0.01770 0.01734 1.90589 A50 1.89793 -0.00031 0.00000 0.00780 0.00756 1.90549 A51 2.02284 -0.00537 0.00000 -0.05677 -0.05657 1.96627 A52 1.81269 -0.00011 0.00000 -0.00104 -0.00106 1.81163 A53 1.07259 -0.00008 0.00000 -0.00572 -0.00590 1.06669 A54 1.81224 -0.00011 0.00000 -0.00104 -0.00106 1.81118 A55 2.14659 -0.00067 0.00000 0.00470 0.00483 2.15142 D1 -1.17350 -0.00265 0.00000 -0.02742 -0.02700 -1.20050 D2 -2.95946 -0.00121 0.00000 -0.01847 -0.01833 -2.97779 D3 0.58624 0.00322 0.00000 -0.01123 -0.01104 0.57520 D4 2.99439 -0.00267 0.00000 -0.01913 -0.01885 2.97554 D5 1.20843 -0.00122 0.00000 -0.01018 -0.01018 1.19825 D6 -1.52905 0.00320 0.00000 -0.00293 -0.00290 -1.53195 D7 0.98919 -0.00238 0.00000 -0.01609 -0.01584 0.97335 D8 -0.79677 -0.00094 0.00000 -0.00714 -0.00717 -0.80394 D9 2.74893 0.00349 0.00000 0.00011 0.00012 2.74905 D10 0.00081 0.00000 0.00000 -0.00004 -0.00004 0.00076 D11 2.15709 -0.00034 0.00000 0.00916 0.00931 2.16640 D12 -2.09798 0.00001 0.00000 0.00933 0.00938 -2.08861 D13 2.09980 -0.00001 0.00000 -0.00942 -0.00947 2.09033 D14 -2.02710 -0.00034 0.00000 -0.00022 -0.00012 -2.02722 D15 0.00101 0.00000 0.00000 -0.00005 -0.00005 0.00096 D16 -2.15530 0.00034 0.00000 -0.00926 -0.00941 -2.16471 D17 0.00098 0.00000 0.00000 -0.00005 -0.00005 0.00093 D18 2.02909 0.00035 0.00000 0.00012 0.00001 2.02911 D19 -1.72231 0.00041 0.00000 -0.02541 -0.02543 -1.74774 D20 0.46275 -0.00052 0.00000 -0.01905 -0.01930 0.44344 D21 2.53170 0.00023 0.00000 -0.02020 -0.02029 2.51141 D22 -2.84924 -0.00168 0.00000 -0.02276 -0.02297 -2.87220 D23 1.10318 0.00276 0.00000 0.01803 0.01764 1.12082 D24 -0.90752 0.00326 0.00000 0.01408 0.01399 -0.89353 D25 -0.81726 -0.00211 0.00000 -0.01883 -0.01896 -0.83622 D26 3.13515 0.00233 0.00000 0.02196 0.02165 -3.12639 D27 1.12445 0.00283 0.00000 0.01800 0.01800 1.14245 D28 1.31414 -0.00195 0.00000 -0.02338 -0.02345 1.29069 D29 -1.01663 0.00249 0.00000 0.01741 0.01716 -0.99947 D30 -3.02733 0.00299 0.00000 0.01345 0.01351 -3.01382 D31 -0.61575 -0.00369 0.00000 0.00947 0.00929 -0.60646 D32 2.69932 -0.00134 0.00000 0.04099 0.04097 2.74029 D33 1.15978 -0.00333 0.00000 -0.01116 -0.01147 1.14832 D34 -1.80833 -0.00098 0.00000 0.02036 0.02022 -1.78812 D35 2.95381 0.00062 0.00000 0.01174 0.01145 2.96525 D36 -0.01431 0.00297 0.00000 0.04326 0.04313 0.02882 D37 1.17310 0.00264 0.00000 0.02740 0.02697 1.20007 D38 -0.98976 0.00238 0.00000 0.01612 0.01587 -0.97390 D39 -2.99498 0.00267 0.00000 0.01917 0.01889 -2.97609 D40 2.95944 0.00120 0.00000 0.01833 0.01818 2.97762 D41 0.79658 0.00094 0.00000 0.00705 0.00707 0.80365 D42 -1.20863 0.00123 0.00000 0.01009 0.01009 -1.19854 D43 -0.58771 -0.00322 0.00000 0.01134 0.01116 -0.57655 D44 -2.75058 -0.00348 0.00000 0.00007 0.00006 -2.75052 D45 1.52740 -0.00319 0.00000 0.00311 0.00307 1.53047 D46 -1.10262 -0.00275 0.00000 -0.01805 -0.01766 -1.12027 D47 2.84988 0.00168 0.00000 0.02269 0.02290 2.87278 D48 0.90800 -0.00326 0.00000 -0.01407 -0.01398 0.89402 D49 -3.13441 -0.00234 0.00000 -0.02207 -0.02176 3.12701 D50 0.81808 0.00210 0.00000 0.01867 0.01879 0.83688 D51 -1.12380 -0.00284 0.00000 -0.01809 -0.01809 -1.14189 D52 1.01721 -0.00249 0.00000 -0.01747 -0.01722 0.99999 D53 -1.31348 0.00194 0.00000 0.02327 0.02333 -1.29014 D54 3.02783 -0.00300 0.00000 -0.01349 -0.01355 3.01428 D55 -2.69836 0.00132 0.00000 -0.04123 -0.04121 -2.73958 D56 0.61660 0.00368 0.00000 -0.00958 -0.00940 0.60720 D57 1.80801 0.00098 0.00000 -0.02043 -0.02029 1.78772 D58 -1.16022 0.00334 0.00000 0.01122 0.01152 -1.14869 D59 0.01363 -0.00297 0.00000 -0.04316 -0.04304 -0.02940 D60 -2.95459 -0.00061 0.00000 -0.01151 -0.01122 -2.96581 D61 -0.46427 0.00052 0.00000 0.01912 0.01937 -0.44490 D62 1.72090 -0.00040 0.00000 0.02549 0.02552 1.74642 D63 -2.53318 -0.00023 0.00000 0.02024 0.02033 -2.51285 D64 -1.20862 -0.00071 0.00000 -0.02212 -0.02221 -1.23083 D65 0.50884 -0.00079 0.00000 -0.02375 -0.02388 0.48496 D66 -0.00026 0.00000 0.00000 0.00004 0.00004 -0.00022 D67 1.80720 0.00098 0.00000 -0.02207 -0.02176 1.78544 D68 -1.93369 -0.00479 0.00000 -0.01814 -0.01789 -1.95158 D69 -1.80585 -0.00098 0.00000 0.02181 0.02150 -1.78435 D70 0.00160 -0.00001 0.00000 -0.00030 -0.00029 0.00131 D71 2.54391 -0.00577 0.00000 0.00363 0.00357 2.54747 D72 1.93326 0.00478 0.00000 0.01815 0.01790 1.95115 D73 -2.54247 0.00575 0.00000 -0.00396 -0.00390 -2.54637 D74 -0.00017 -0.00001 0.00000 -0.00004 -0.00004 -0.00020 D75 1.95600 0.00008 0.00000 -0.01347 -0.01345 1.94256 D76 -2.71172 0.00651 0.00000 0.00829 0.00854 -2.70318 D77 -0.03627 -0.00081 0.00000 -0.01261 -0.01252 -0.04879 D78 -1.95590 -0.00010 0.00000 0.01343 0.01340 -1.94250 D79 0.03654 0.00083 0.00000 0.01266 0.01257 0.04912 D80 2.71041 -0.00650 0.00000 -0.00802 -0.00827 2.70214 D81 -0.00028 0.00000 0.00000 0.00005 0.00005 -0.00024 D82 2.96964 -0.00233 0.00000 -0.03181 -0.03208 2.93757 D83 -2.97031 0.00234 0.00000 0.03202 0.03228 -2.93802 D84 -0.00038 0.00001 0.00000 0.00016 0.00016 -0.00022 D85 0.05755 0.00152 0.00000 0.02044 0.02047 0.07802 D86 2.08597 0.00575 0.00000 0.05532 0.05564 2.14161 D87 -1.98654 -0.00038 0.00000 0.00156 0.00166 -1.98488 D88 -0.05765 -0.00152 0.00000 -0.02046 -0.02050 -0.07814 D89 -2.08602 -0.00575 0.00000 -0.05535 -0.05567 -2.14169 D90 1.98639 0.00038 0.00000 -0.00157 -0.00166 1.98473 D91 1.56451 0.00246 0.00000 0.00746 0.00741 1.57193 D92 0.45615 0.00258 0.00000 0.01373 0.01388 0.47003 D93 -0.45640 -0.00257 0.00000 -0.01371 -0.01385 -0.47025 D94 -1.56476 -0.00245 0.00000 -0.00744 -0.00739 -1.57215 D95 -2.58761 -0.00006 0.00000 -0.00310 -0.00320 -2.59081 D96 2.58721 0.00006 0.00000 0.00317 0.00327 2.59048 D97 -0.50820 0.00079 0.00000 0.02374 0.02387 -0.48433 D98 1.21001 0.00071 0.00000 0.02212 0.02222 1.23223 Item Value Threshold Converged? Maximum Force 0.015310 0.000450 NO RMS Force 0.003643 0.000300 NO Maximum Displacement 0.121852 0.001800 NO RMS Displacement 0.031916 0.001200 NO Predicted change in Energy=-4.918283D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.158147 -0.469384 0.001330 2 6 0 -1.732472 -1.052442 -1.327083 3 6 0 -1.734047 1.667939 -1.325281 4 6 0 -2.158470 1.082534 0.002553 5 1 0 -1.455434 -0.835903 0.767611 6 1 0 -3.144053 1.476245 0.292108 7 6 0 -3.558006 -0.387526 -2.437818 8 1 0 -3.287200 -1.074065 -3.220009 9 6 0 -3.558054 1.004314 -2.436720 10 1 0 -3.288201 1.691737 -3.218522 11 1 0 -1.870489 2.743797 -1.425906 12 1 0 -1.868130 -2.128195 -1.429712 13 6 0 -0.796258 1.011438 -2.111374 14 1 0 -0.212281 1.556136 -2.849191 15 6 0 -0.795612 -0.393736 -2.112362 16 1 0 -0.211248 -0.936758 -2.851125 17 8 0 -4.615134 -0.846042 -1.645494 18 8 0 -4.615502 1.461358 -1.643795 19 6 0 -5.252449 0.307171 -1.083283 20 1 0 -6.313780 0.307177 -1.366186 21 1 0 -5.104858 0.306372 0.003558 22 1 0 -1.455167 1.448100 0.768747 23 1 0 -3.143852 -0.863956 0.289357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511899 0.000000 3 C 2.551061 2.720382 0.000000 4 C 1.551919 2.550985 1.511945 0.000000 5 H 1.102419 2.124002 3.275218 2.181737 0.000000 6 H 2.200463 3.317921 2.154254 1.100102 2.902338 7 C 2.813494 2.237950 2.964710 3.174143 3.859615 8 H 3.466616 2.449656 3.677073 4.038546 4.394679 9 C 3.174211 2.965516 2.236671 2.813362 4.251488 10 H 4.039173 3.678091 2.449556 3.467383 5.063325 11 H 3.527646 3.800031 1.089133 2.209801 4.218772 12 H 2.209897 1.089120 3.799937 3.527671 2.582357 13 C 2.917378 2.398167 1.388663 2.515822 3.483639 14 H 4.001824 3.381193 2.156519 3.484881 4.510935 15 C 2.515933 1.388619 2.398054 2.917125 2.987494 16 H 3.485019 2.156434 3.381060 4.001586 3.827979 17 O 2.981726 2.907529 3.837095 3.531382 3.975788 18 O 3.531685 3.838145 2.906357 2.981774 4.591113 19 C 3.369589 3.781299 3.780133 3.369412 4.376043 20 H 4.443246 4.778962 4.777792 4.443110 5.428006 21 H 3.047115 3.871688 3.870665 3.046905 3.899598 22 H 2.181709 3.274463 2.123924 1.102419 2.284003 23 H 1.100118 2.154159 3.317393 2.200467 1.755070 6 7 8 9 10 6 H 0.000000 7 C 3.331291 0.000000 8 H 4.342757 1.075404 0.000000 9 C 2.800111 1.391840 2.237535 0.000000 10 H 3.520191 2.237327 2.765803 1.075447 0.000000 11 H 2.486006 3.698224 4.449937 2.625913 2.515991 12 H 4.193404 2.627145 2.515972 3.698989 4.450655 13 C 3.391889 3.113024 3.432664 2.780902 2.810403 14 H 4.297608 3.891135 4.063323 3.415968 3.100981 15 C 3.846230 2.781508 2.810292 3.113011 3.433044 16 H 4.929893 3.416617 3.101034 3.891093 4.063448 17 O 3.363243 1.398403 2.072317 2.273163 3.267337 18 O 2.431688 2.273135 3.267599 1.398505 2.072334 19 C 2.775567 2.277829 3.214904 2.277888 3.214737 20 H 3.763487 3.037317 3.808500 3.037444 3.808186 21 H 2.301439 2.972299 3.949794 2.972319 3.949845 22 H 1.755082 4.251295 5.062394 3.859287 4.395189 23 H 2.340203 2.799284 3.518571 3.330689 4.342536 11 12 13 14 15 11 H 0.000000 12 H 4.871994 0.000000 13 C 2.150559 3.386867 0.000000 14 H 2.487154 4.281478 1.087244 0.000000 15 C 3.386841 2.150501 1.405175 2.164530 0.000000 16 H 4.281450 2.487005 2.164472 2.492895 1.087256 17 O 4.524183 3.039163 4.272129 5.157951 3.874441 18 O 3.037634 4.525349 3.873975 4.566215 4.272294 19 C 4.182366 4.183854 4.627159 5.484673 4.627491 20 H 5.067890 5.069406 5.611981 6.402148 5.612329 21 H 4.294828 4.296253 4.851194 5.799776 4.851481 22 H 2.582213 4.218252 2.986625 3.826997 3.482551 23 H 4.192786 2.486155 3.846012 4.929649 3.391695 16 17 18 19 20 16 H 0.000000 17 O 4.566835 0.000000 18 O 5.158106 2.307401 0.000000 19 C 5.485101 1.432533 1.432488 0.000000 20 H 6.402602 2.072034 2.072040 1.098389 0.000000 21 H 5.800173 2.070570 2.070564 1.096817 1.826935 22 H 4.509806 4.590974 3.975959 4.376195 5.428238 23 H 4.297452 2.430770 3.363022 2.775223 3.763086 21 22 23 21 H 0.000000 22 H 3.899910 0.000000 23 H 2.301498 2.902942 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 0.736299 -0.777066 1.424275 2 6 0 1.142796 -1.360227 0.089913 3 6 0 1.141358 1.360154 0.091560 4 6 0 0.736058 0.774852 1.425400 5 1 0 1.449949 -1.143565 2.180391 6 1 0 -0.245241 1.168623 1.729079 7 6 0 -0.698502 -0.695307 -0.994488 8 1 0 -0.439004 -1.381908 -1.780449 9 6 0 -0.698476 0.696533 -0.993480 10 1 0 -0.439871 1.383895 -1.779128 11 1 0 1.003527 2.436010 -0.007162 12 1 0 1.005631 -2.435982 -0.010684 13 6 0 2.067714 0.703562 -0.707900 14 1 0 2.641040 1.248188 -1.454077 15 6 0 2.068289 -0.701612 -0.708805 16 1 0 2.641942 -1.244706 -1.455863 17 8 0 -1.744140 -1.153727 -0.187009 18 8 0 -1.744389 1.153673 -0.185455 19 6 0 -2.373254 -0.000451 0.384238 20 1 0 -3.438545 -0.000419 0.116632 21 1 0 -2.210043 -0.001186 1.468843 22 1 0 1.450326 1.140438 2.181373 23 1 0 -0.245176 -1.171578 1.726478 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9062773 1.0591766 0.9899525 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 656.2943237820 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.95D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000032 -0.006229 0.000019 Ang= 0.71 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.486815156 A.U. after 13 cycles NFock= 13 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 0.000199532 -0.002882918 0.004847551 2 6 -0.008645011 0.000593154 -0.003670669 3 6 -0.008635215 -0.000565362 -0.003663259 4 6 0.000211637 0.002863400 0.004848492 5 1 -0.001504311 0.000584308 -0.001405653 6 1 0.003316527 0.000543108 -0.001803208 7 6 0.000823809 -0.009564183 0.009113558 8 1 -0.001642621 0.002790305 -0.004261383 9 6 0.000819614 0.009549742 0.009123675 10 1 -0.001626961 -0.002782719 -0.004239344 11 1 0.002391713 0.000223896 0.000476609 12 1 0.002391498 -0.000229637 0.000488832 13 6 0.008254602 -0.006040634 0.001203339 14 1 -0.000585339 0.000236718 -0.001151912 15 6 0.008248817 0.006042427 0.001192313 16 1 -0.000579802 -0.000239304 -0.001141507 17 8 -0.004059165 0.005744293 -0.001388963 18 8 -0.004058646 -0.005748126 -0.001405979 19 6 0.007239467 0.000005824 -0.007836106 20 1 -0.000422856 -0.000002552 0.003741034 21 1 -0.003955509 -0.000001867 0.000140725 22 1 -0.001508398 -0.000579528 -0.001409187 23 1 0.003326618 -0.000540347 -0.001798957 ------------------------------------------------------------------- Cartesian Forces: Max 0.009564183 RMS 0.004100446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005749060 RMS 0.001408010 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 --- -0.04204 0.00052 0.00057 0.00209 0.00369 Eigenvalues --- 0.00736 0.01363 0.01369 0.01493 0.01582 Eigenvalues --- 0.01828 0.01977 0.02290 0.02358 0.02510 Eigenvalues --- 0.02908 0.03108 0.03316 0.03320 0.03726 Eigenvalues --- 0.04171 0.04290 0.04729 0.05028 0.05279 Eigenvalues --- 0.05302 0.05451 0.05632 0.06218 0.06464 Eigenvalues --- 0.08239 0.08398 0.08866 0.09428 0.11209 Eigenvalues --- 0.11789 0.12181 0.12727 0.15490 0.16235 Eigenvalues --- 0.16921 0.18899 0.23090 0.23912 0.25533 Eigenvalues --- 0.26074 0.27577 0.28270 0.29836 0.30386 Eigenvalues --- 0.31002 0.32081 0.33289 0.33984 0.35162 Eigenvalues --- 0.35184 0.36041 0.36146 0.38803 0.38927 Eigenvalues --- 0.40710 0.40996 0.43289 Eigenvectors required to have negative eigenvalues: R9 R5 D71 D73 D80 1 -0.55610 -0.55550 -0.18267 0.18261 -0.14314 D76 R16 D67 D69 D55 1 0.14308 0.13454 0.11440 -0.11437 0.11014 RFO step: Lambda0=7.663442065D-04 Lambda=-3.68716675D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02751905 RMS(Int)= 0.00035342 Iteration 2 RMS(Cart)= 0.00034730 RMS(Int)= 0.00016668 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016668 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85707 0.00124 0.00000 0.00510 0.00515 2.86222 R2 2.93270 0.00133 0.00000 0.01205 0.01197 2.94468 R3 2.08327 -0.00213 0.00000 -0.00674 -0.00674 2.07653 R4 2.07892 -0.00230 0.00000 -0.00846 -0.00847 2.07046 R5 4.22911 0.00084 0.00000 0.12768 0.12782 4.35693 R6 2.05814 -0.00012 0.00000 -0.00019 -0.00019 2.05794 R7 2.62411 0.00575 0.00000 -0.00472 -0.00485 2.61926 R8 2.85716 0.00124 0.00000 0.00504 0.00509 2.86225 R9 4.22670 0.00083 0.00000 0.12884 0.12898 4.35567 R10 2.05816 -0.00012 0.00000 -0.00022 -0.00022 2.05794 R11 2.62419 0.00575 0.00000 -0.00478 -0.00491 2.61928 R12 2.07889 -0.00229 0.00000 -0.00844 -0.00844 2.07045 R13 2.08327 -0.00213 0.00000 -0.00674 -0.00674 2.07653 R14 4.34909 0.00153 0.00000 0.07393 0.07393 4.42302 R15 2.03222 0.00090 0.00000 0.00294 0.00294 2.03516 R16 2.63020 0.00241 0.00000 -0.00815 -0.00773 2.62247 R17 2.64260 -0.00220 0.00000 -0.01137 -0.01137 2.63123 R18 2.03230 0.00089 0.00000 0.00287 0.00287 2.03518 R19 2.64279 -0.00220 0.00000 -0.01151 -0.01151 2.63128 R20 2.05459 0.00059 0.00000 0.00192 0.00192 2.05651 R21 2.65540 -0.00453 0.00000 0.00383 0.00356 2.65895 R22 2.05462 0.00058 0.00000 0.00190 0.00190 2.05651 R23 2.70710 -0.00402 0.00000 -0.01498 -0.01509 2.69201 R24 2.70701 -0.00401 0.00000 -0.01493 -0.01504 2.69197 R25 2.07565 -0.00055 0.00000 0.00031 0.00031 2.07597 R26 2.07268 -0.00059 0.00000 0.00197 0.00182 2.07451 R27 4.34920 0.00153 0.00000 0.07386 0.07386 4.42306 A1 1.96752 -0.00039 0.00000 -0.00011 -0.00029 1.96722 A2 1.87869 0.00009 0.00000 -0.00033 -0.00037 1.87832 A3 1.92196 -0.00001 0.00000 -0.00744 -0.00719 1.91477 A4 1.90928 0.00015 0.00000 -0.00235 -0.00218 1.90710 A5 1.93721 0.00030 0.00000 0.01027 0.01014 1.94735 A6 1.84409 -0.00013 0.00000 -0.00038 -0.00044 1.84365 A7 1.66277 -0.00130 0.00000 -0.02524 -0.02520 1.63757 A8 2.01378 0.00020 0.00000 0.00475 0.00485 2.01863 A9 2.09890 -0.00030 0.00000 0.00089 0.00113 2.10003 A10 1.71640 0.00019 0.00000 0.01646 0.01668 1.73309 A11 1.69989 0.00292 0.00000 0.02270 0.02258 1.72246 A12 2.09357 -0.00069 0.00000 -0.01169 -0.01212 2.08145 A13 1.66353 -0.00130 0.00000 -0.02554 -0.02550 1.63804 A14 2.01356 0.00020 0.00000 0.00492 0.00502 2.01858 A15 2.09864 -0.00031 0.00000 0.00099 0.00123 2.09987 A16 1.71632 0.00018 0.00000 0.01634 0.01656 1.73288 A17 1.70032 0.00291 0.00000 0.02246 0.02233 1.72265 A18 2.09358 -0.00069 0.00000 -0.01169 -0.01211 2.08147 A19 1.96756 -0.00039 0.00000 -0.00011 -0.00029 1.96727 A20 1.93722 0.00030 0.00000 0.01024 0.01010 1.94732 A21 1.90924 0.00015 0.00000 -0.00232 -0.00216 1.90708 A22 1.92205 -0.00001 0.00000 -0.00743 -0.00718 1.91488 A23 1.87853 0.00009 0.00000 -0.00031 -0.00035 1.87819 A24 1.84413 -0.00013 0.00000 -0.00040 -0.00046 1.84367 A25 2.15122 0.00000 0.00000 0.00519 0.00501 2.15623 A26 1.53670 0.00144 0.00000 0.00865 0.00817 1.54486 A27 1.87208 -0.00034 0.00000 -0.00643 -0.00641 1.86566 A28 1.81112 0.00234 0.00000 0.03138 0.03131 1.84243 A29 2.26397 -0.00235 0.00000 -0.03666 -0.03647 2.22750 A30 1.97485 0.00161 0.00000 0.02142 0.02092 1.99577 A31 1.90436 -0.00095 0.00000 -0.00069 -0.00093 1.90343 A32 1.87242 -0.00032 0.00000 -0.00660 -0.00658 1.86583 A33 1.53775 0.00143 0.00000 0.00798 0.00748 1.54523 A34 1.81102 0.00234 0.00000 0.03138 0.03130 1.84232 A35 2.26349 -0.00235 0.00000 -0.03633 -0.03615 2.22734 A36 1.90422 -0.00096 0.00000 -0.00060 -0.00083 1.90339 A37 1.97469 0.00161 0.00000 0.02147 0.02100 1.99569 A38 2.10601 -0.00008 0.00000 -0.00660 -0.00683 2.09918 A39 2.06402 -0.00014 0.00000 0.00354 0.00342 2.06744 A40 2.09470 0.00001 0.00000 -0.00361 -0.00389 2.09081 A41 2.06423 -0.00015 0.00000 0.00341 0.00329 2.06752 A42 2.10592 -0.00008 0.00000 -0.00655 -0.00678 2.09914 A43 2.09459 0.00001 0.00000 -0.00351 -0.00379 2.09079 A44 1.86996 0.00008 0.00000 -0.00299 -0.00315 1.86682 A45 1.86998 0.00008 0.00000 -0.00300 -0.00316 1.86683 A46 1.87260 0.00166 0.00000 0.00326 0.00292 1.87552 A47 1.90583 0.00048 0.00000 0.01022 0.01014 1.91597 A48 1.90545 -0.00010 0.00000 0.01090 0.01095 1.91640 A49 1.90589 0.00048 0.00000 0.01017 0.01009 1.91598 A50 1.90549 -0.00011 0.00000 0.01087 0.01092 1.91641 A51 1.96627 -0.00221 0.00000 -0.04331 -0.04327 1.92299 A52 1.81163 -0.00015 0.00000 -0.00289 -0.00288 1.80875 A53 1.06669 -0.00019 0.00000 -0.00783 -0.00792 1.05877 A54 1.81118 -0.00015 0.00000 -0.00282 -0.00281 1.80837 A55 2.15142 0.00000 0.00000 0.00512 0.00494 2.15636 D1 -1.20050 -0.00110 0.00000 -0.01960 -0.01938 -1.21988 D2 -2.97779 -0.00069 0.00000 -0.02629 -0.02628 -3.00407 D3 0.57520 0.00147 0.00000 -0.00819 -0.00807 0.56713 D4 2.97554 -0.00110 0.00000 -0.01637 -0.01623 2.95931 D5 1.19825 -0.00070 0.00000 -0.02307 -0.02313 1.17512 D6 -1.53195 0.00147 0.00000 -0.00497 -0.00492 -1.53687 D7 0.97335 -0.00100 0.00000 -0.01189 -0.01181 0.96155 D8 -0.80394 -0.00059 0.00000 -0.01858 -0.01871 -0.82265 D9 2.74905 0.00157 0.00000 -0.00048 -0.00050 2.74855 D10 0.00076 0.00000 0.00000 -0.00025 -0.00025 0.00051 D11 2.16640 -0.00007 0.00000 -0.00228 -0.00219 2.16421 D12 -2.08861 0.00004 0.00000 0.00179 0.00184 -2.08677 D13 2.09033 -0.00004 0.00000 -0.00234 -0.00239 2.08794 D14 -2.02722 -0.00011 0.00000 -0.00437 -0.00433 -2.03155 D15 0.00096 0.00000 0.00000 -0.00030 -0.00030 0.00066 D16 -2.16471 0.00007 0.00000 0.00176 0.00167 -2.16304 D17 0.00093 0.00000 0.00000 -0.00027 -0.00027 0.00066 D18 2.02911 0.00011 0.00000 0.00380 0.00376 2.03287 D19 -1.74774 -0.00017 0.00000 -0.02720 -0.02724 -1.77498 D20 0.44344 -0.00046 0.00000 -0.02536 -0.02558 0.41786 D21 2.51141 -0.00020 0.00000 -0.02296 -0.02307 2.48833 D22 -2.87220 -0.00103 0.00000 -0.02582 -0.02596 -2.89817 D23 1.12082 0.00101 0.00000 0.01160 0.01136 1.13218 D24 -0.89353 0.00115 0.00000 0.00062 0.00061 -0.89293 D25 -0.83622 -0.00107 0.00000 -0.02334 -0.02358 -0.85981 D26 -3.12639 0.00097 0.00000 0.01407 0.01374 -3.11265 D27 1.14245 0.00111 0.00000 0.00309 0.00299 1.14543 D28 1.29069 -0.00100 0.00000 -0.02573 -0.02578 1.26492 D29 -0.99947 0.00104 0.00000 0.01169 0.01155 -0.98793 D30 -3.01382 0.00118 0.00000 0.00071 0.00079 -3.01303 D31 -0.60646 -0.00163 0.00000 0.00750 0.00738 -0.59908 D32 2.74029 -0.00045 0.00000 0.04446 0.04445 2.78474 D33 1.14832 -0.00144 0.00000 -0.00811 -0.00822 1.14009 D34 -1.78812 -0.00026 0.00000 0.02886 0.02884 -1.75927 D35 2.96525 0.00042 0.00000 0.02241 0.02212 2.98738 D36 0.02882 0.00160 0.00000 0.05937 0.05919 0.08801 D37 1.20007 0.00110 0.00000 0.01965 0.01943 1.21950 D38 -0.97390 0.00100 0.00000 0.01198 0.01190 -0.96200 D39 -2.97609 0.00111 0.00000 0.01647 0.01633 -2.95976 D40 2.97762 0.00069 0.00000 0.02609 0.02608 3.00370 D41 0.80365 0.00059 0.00000 0.01842 0.01855 0.82220 D42 -1.19854 0.00070 0.00000 0.02291 0.02297 -1.17557 D43 -0.57655 -0.00147 0.00000 0.00869 0.00857 -0.56798 D44 -2.75052 -0.00157 0.00000 0.00102 0.00104 -2.74948 D45 1.53047 -0.00146 0.00000 0.00552 0.00547 1.53594 D46 -1.12027 -0.00101 0.00000 -0.01174 -0.01151 -1.13178 D47 2.87278 0.00103 0.00000 0.02564 0.02579 2.89856 D48 0.89402 -0.00115 0.00000 -0.00072 -0.00071 0.89331 D49 3.12701 -0.00098 0.00000 -0.01431 -0.01398 3.11303 D50 0.83688 0.00106 0.00000 0.02308 0.02331 0.86019 D51 -1.14189 -0.00112 0.00000 -0.00329 -0.00318 -1.14507 D52 0.99999 -0.00105 0.00000 -0.01184 -0.01170 0.98829 D53 -1.29014 0.00099 0.00000 0.02555 0.02559 -1.26455 D54 3.01428 -0.00119 0.00000 -0.00082 -0.00090 3.01338 D55 -2.73958 0.00044 0.00000 -0.04493 -0.04491 -2.78448 D56 0.60720 0.00163 0.00000 -0.00789 -0.00777 0.59943 D57 1.78772 0.00026 0.00000 -0.02884 -0.02883 1.75889 D58 -1.14869 0.00144 0.00000 0.00820 0.00831 -1.14038 D59 -0.02940 -0.00160 0.00000 -0.05905 -0.05887 -0.08828 D60 -2.96581 -0.00042 0.00000 -0.02202 -0.02173 -2.98755 D61 -0.44490 0.00046 0.00000 0.02579 0.02601 -0.41889 D62 1.74642 0.00017 0.00000 0.02761 0.02765 1.77407 D63 -2.51285 0.00020 0.00000 0.02339 0.02350 -2.48935 D64 -1.23083 -0.00048 0.00000 -0.02861 -0.02861 -1.25945 D65 0.48496 -0.00060 0.00000 -0.03167 -0.03166 0.45330 D66 -0.00022 0.00000 0.00000 0.00007 0.00006 -0.00016 D67 1.78544 0.00053 0.00000 -0.01303 -0.01299 1.77245 D68 -1.95158 -0.00209 0.00000 -0.03275 -0.03257 -1.98415 D69 -1.78435 -0.00053 0.00000 0.01217 0.01214 -1.77221 D70 0.00131 -0.00001 0.00000 -0.00092 -0.00091 0.00040 D71 2.54747 -0.00262 0.00000 -0.02064 -0.02049 2.52698 D72 1.95115 0.00209 0.00000 0.03292 0.03274 1.98390 D73 -2.54637 0.00261 0.00000 0.01983 0.01969 -2.52668 D74 -0.00020 0.00000 0.00000 0.00011 0.00011 -0.00010 D75 1.94256 -0.00021 0.00000 -0.01916 -0.01908 1.92348 D76 -2.70318 0.00289 0.00000 0.01038 0.01091 -2.69227 D77 -0.04879 -0.00057 0.00000 -0.02688 -0.02690 -0.07569 D78 -1.94250 0.00020 0.00000 0.01914 0.01906 -1.92344 D79 0.04912 0.00057 0.00000 0.02671 0.02673 0.07584 D80 2.70214 -0.00288 0.00000 -0.00967 -0.01018 2.69196 D81 -0.00024 0.00000 0.00000 0.00018 0.00017 -0.00007 D82 2.93757 -0.00118 0.00000 -0.03692 -0.03708 2.90049 D83 -2.93802 0.00119 0.00000 0.03733 0.03749 -2.90053 D84 -0.00022 0.00000 0.00000 0.00024 0.00024 0.00003 D85 0.07802 0.00102 0.00000 0.04301 0.04318 0.12121 D86 2.14161 0.00278 0.00000 0.06246 0.06253 2.20414 D87 -1.98488 0.00028 0.00000 0.02239 0.02241 -1.96248 D88 -0.07814 -0.00102 0.00000 -0.04295 -0.04312 -0.12126 D89 -2.14169 -0.00278 0.00000 -0.06243 -0.06249 -2.20418 D90 1.98473 -0.00028 0.00000 -0.02230 -0.02232 1.96241 D91 1.57193 0.00082 0.00000 0.00365 0.00362 1.57555 D92 0.47003 0.00106 0.00000 0.01266 0.01270 0.48273 D93 -0.47025 -0.00105 0.00000 -0.01262 -0.01266 -0.48292 D94 -1.57215 -0.00081 0.00000 -0.00361 -0.00358 -1.57573 D95 -2.59081 -0.00012 0.00000 -0.00444 -0.00448 -2.59529 D96 2.59048 0.00012 0.00000 0.00457 0.00460 2.59508 D97 -0.48433 0.00060 0.00000 0.03149 0.03148 -0.45285 D98 1.23223 0.00048 0.00000 0.02832 0.02832 1.26055 Item Value Threshold Converged? Maximum Force 0.005749 0.000450 NO RMS Force 0.001408 0.000300 NO Maximum Displacement 0.118213 0.001800 NO RMS Displacement 0.027478 0.001200 NO Predicted change in Energy=-1.623275D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.146949 -0.472488 0.003602 2 6 0 -1.697803 -1.056165 -1.319904 3 6 0 -1.699006 1.671830 -1.317912 4 6 0 -2.147248 1.085767 0.004864 5 1 0 -1.457482 -0.835600 0.778370 6 1 0 -3.130320 1.488214 0.273242 7 6 0 -3.599837 -0.385548 -2.437166 8 1 0 -3.323293 -1.042392 -3.244586 9 6 0 -3.600030 1.002202 -2.436115 10 1 0 -3.323955 1.660214 -3.242752 11 1 0 -1.807934 2.750878 -1.416649 12 1 0 -1.805893 -2.135134 -1.420409 13 6 0 -0.757170 1.012360 -2.092000 14 1 0 -0.191964 1.553892 -2.848036 15 6 0 -0.756599 -0.394697 -2.093039 16 1 0 -0.190930 -0.934641 -2.849867 17 8 0 -4.666120 -0.840938 -1.666193 18 8 0 -4.666547 1.456087 -1.664530 19 6 0 -5.283622 0.307056 -1.091616 20 1 0 -6.357337 0.307018 -1.323902 21 1 0 -5.131367 0.306296 -0.004444 22 1 0 -1.457407 1.447875 0.779767 23 1 0 -3.130032 -0.875776 0.270675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514621 0.000000 3 C 2.558350 2.727997 0.000000 4 C 1.558255 2.558297 1.514638 0.000000 5 H 1.098854 2.123477 3.277184 2.183057 0.000000 6 H 2.209995 3.326272 2.148056 1.095637 2.907517 7 C 2.841794 2.305588 3.016404 3.199734 3.889975 8 H 3.501329 2.519288 3.703699 4.058457 4.439391 9 C 3.199746 3.016831 2.304923 2.841819 4.277959 10 H 4.058642 3.704110 2.519048 3.501663 5.087458 11 H 3.538663 3.809865 1.089017 2.215497 4.219449 12 H 2.215518 1.089017 3.809844 3.538662 2.577752 13 C 2.920241 2.399942 1.386062 2.516852 3.484884 14 H 4.007495 3.378630 2.150898 3.490174 4.523497 15 C 2.516949 1.386054 2.399893 2.920082 2.988415 16 H 3.490255 2.150866 3.378590 4.007333 3.844225 17 O 3.044700 2.996189 3.903726 3.584598 4.033767 18 O 3.584751 3.904307 2.995495 3.044812 4.638716 19 C 3.412610 3.842991 3.842302 3.412551 4.409292 20 H 4.482998 4.854847 4.854153 4.482959 5.452862 21 H 3.084367 3.921236 3.920585 3.084255 3.926086 22 H 2.183047 3.276679 2.123390 1.098853 2.283476 23 H 1.095638 2.147967 3.325920 2.210016 1.748368 6 7 8 9 10 6 H 0.000000 7 C 3.328324 0.000000 8 H 4.337778 1.076962 0.000000 9 C 2.792391 1.387750 2.215981 0.000000 10 H 3.525520 2.215902 2.702607 1.076968 0.000000 11 H 2.489730 3.753604 4.475105 2.703477 2.611996 12 H 4.213219 2.704271 2.612319 3.754126 4.475502 13 C 3.384176 3.186541 3.483597 2.863629 2.886578 14 H 4.287263 3.942568 4.086950 3.476917 3.158555 15 C 3.844372 2.864003 2.886778 3.186554 3.483650 16 H 4.925855 3.477423 3.158973 3.942653 4.086989 17 O 3.397799 1.392387 2.082089 2.264176 3.246954 18 O 2.473052 2.264167 3.247045 1.392413 2.082068 19 C 2.809747 2.263920 3.209233 2.263932 3.209161 20 H 3.789424 3.053328 3.836060 3.053366 3.835953 21 H 2.340562 2.956750 3.947988 2.956739 3.947971 22 H 1.748380 4.277862 5.087080 3.889904 4.439566 23 H 2.363991 2.791674 3.524511 3.327824 4.337398 11 12 13 14 15 11 H 0.000000 12 H 4.886015 0.000000 13 C 2.140713 3.384904 0.000000 14 H 2.468401 4.272213 1.088258 0.000000 15 C 3.384886 2.140695 1.407057 2.164678 0.000000 16 H 4.272221 2.468328 2.164671 2.488534 1.088260 17 O 4.597026 3.149008 4.346944 5.210570 3.957991 18 O 3.147951 4.597804 3.957632 4.629486 4.347035 19 C 4.261258 4.262276 4.689028 5.528525 4.689269 20 H 5.165087 5.166146 5.696434 6.472210 5.696688 21 H 4.360678 4.361687 4.897961 5.834399 4.898185 22 H 2.577776 4.219025 2.987817 3.843636 3.484138 23 H 4.212793 2.489798 3.844186 4.925636 3.384046 16 17 18 19 20 16 H 0.000000 17 O 4.630032 0.000000 18 O 5.210734 2.297026 0.000000 19 C 5.528903 1.424548 1.424529 0.000000 20 H 6.472624 2.072482 2.072476 1.098554 0.000000 21 H 5.834747 2.072199 2.072188 1.097782 1.801103 22 H 4.522675 4.638667 4.034010 4.409474 5.453099 23 H 4.287140 2.472294 3.397570 2.809427 3.789086 21 22 23 21 H 0.000000 22 H 3.926343 0.000000 23 H 2.340582 2.907955 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 0.771221 -0.779819 1.417104 2 6 0 1.183957 -1.364011 0.082020 3 6 0 1.183139 1.363985 0.083096 4 6 0 0.771146 0.778436 1.417832 5 1 0 1.481561 -1.142755 2.172865 6 1 0 -0.204176 1.181104 1.712837 7 6 0 -0.747820 -0.693530 -0.983075 8 1 0 -0.493526 -1.350688 -1.797523 9 6 0 -0.747816 0.694220 -0.982502 10 1 0 -0.493811 1.351918 -1.796611 11 1 0 1.071684 2.443013 -0.013002 12 1 0 1.073030 -2.443001 -0.015118 13 6 0 2.103388 0.704126 -0.716214 14 1 0 2.647785 1.245324 -1.487603 15 6 0 2.103760 -0.702931 -0.716780 16 1 0 2.648468 -1.243210 -1.488597 17 8 0 -1.792690 -1.148516 -0.183089 18 8 0 -1.792793 1.148509 -0.182214 19 6 0 -2.394118 -0.000243 0.407750 20 1 0 -3.473781 -0.000221 0.204896 21 1 0 -2.212208 -0.000650 1.490355 22 1 0 1.481951 1.140721 2.173466 23 1 0 -0.204244 -1.182887 1.711085 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9097376 1.0247725 0.9593686 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 652.1136624676 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= 1.01D-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= 0.999986 0.000142 -0.005291 0.000036 Ang= 0.61 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488547056 A.U. after 13 cycles NFock= 13 Conv=0.42D-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 0.000470100 0.000034468 0.000444681 2 6 -0.000987418 -0.000055071 -0.000513694 3 6 -0.000990077 0.000064796 -0.000510358 4 6 0.000469712 -0.000038067 0.000449161 5 1 -0.000003529 0.000012632 0.000040862 6 1 0.000232092 0.000224210 -0.000413394 7 6 0.000531651 -0.001379967 0.001103088 8 1 -0.000292325 0.000357855 -0.000551687 9 6 0.000534141 0.001374023 0.001111097 10 1 -0.000287512 -0.000354694 -0.000551242 11 1 0.000297807 0.000081896 0.000328033 12 1 0.000295256 -0.000081740 0.000329369 13 6 0.001321818 -0.000252806 -0.000004810 14 1 0.000001698 -0.000009101 -0.000053751 15 6 0.001314550 0.000249143 0.000001008 16 1 0.000002295 0.000008872 -0.000053005 17 8 -0.001346691 0.000041157 -0.000355378 18 8 -0.001352588 -0.000041059 -0.000355771 19 6 -0.000132207 0.000000788 -0.000640772 20 1 -0.000049483 -0.000000663 0.000215037 21 1 -0.000255082 -0.000001836 0.000345946 22 1 -0.000006613 -0.000012634 0.000042858 23 1 0.000232406 -0.000222202 -0.000407275 ------------------------------------------------------------------- Cartesian Forces: Max 0.001379967 RMS 0.000542322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001014776 RMS 0.000248639 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 --- -0.04111 0.00052 0.00058 0.00209 0.00369 Eigenvalues --- 0.00735 0.01368 0.01421 0.01492 0.01528 Eigenvalues --- 0.01782 0.01977 0.02289 0.02353 0.02509 Eigenvalues --- 0.02902 0.03107 0.03311 0.03318 0.03726 Eigenvalues --- 0.04128 0.04286 0.04726 0.05036 0.05276 Eigenvalues --- 0.05293 0.05448 0.05471 0.06221 0.06463 Eigenvalues --- 0.08230 0.08346 0.08869 0.09354 0.11190 Eigenvalues --- 0.11771 0.12154 0.12715 0.15482 0.16225 Eigenvalues --- 0.16912 0.18887 0.23043 0.23905 0.25519 Eigenvalues --- 0.26042 0.27575 0.28250 0.29813 0.30385 Eigenvalues --- 0.30983 0.32070 0.33289 0.33978 0.35162 Eigenvalues --- 0.35184 0.36040 0.36144 0.38803 0.38926 Eigenvalues --- 0.40702 0.40979 0.43200 Eigenvectors required to have negative eigenvalues: R9 R5 D71 D73 D76 1 -0.55827 -0.55793 -0.18005 0.17990 0.14547 D80 R16 D69 D67 D31 1 -0.14539 0.13254 -0.11206 0.11196 -0.10535 RFO step: Lambda0=3.107321835D-06 Lambda=-2.23244566D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00853955 RMS(Int)= 0.00007531 Iteration 2 RMS(Cart)= 0.00006731 RMS(Int)= 0.00004271 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004271 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86222 0.00009 0.00000 0.00078 0.00075 2.86297 R2 2.94468 -0.00003 0.00000 0.00035 0.00032 2.94500 R3 2.07653 0.00002 0.00000 0.00012 0.00012 2.07665 R4 2.07046 0.00016 0.00000 -0.00020 -0.00025 2.07021 R5 4.35693 0.00064 0.00000 0.02236 0.02238 4.37931 R6 2.05794 0.00002 0.00000 0.00010 0.00010 2.05805 R7 2.61926 0.00101 0.00000 0.00050 0.00050 2.61976 R8 2.86225 0.00009 0.00000 0.00070 0.00067 2.86292 R9 4.35567 0.00064 0.00000 0.02437 0.02440 4.38007 R10 2.05794 0.00002 0.00000 0.00010 0.00010 2.05804 R11 2.61928 0.00101 0.00000 0.00042 0.00042 2.61970 R12 2.07045 0.00016 0.00000 -0.00019 -0.00023 2.07022 R13 2.07653 0.00002 0.00000 0.00013 0.00013 2.07666 R14 4.42302 0.00052 0.00000 0.00035 0.00033 4.42335 R15 2.03516 0.00012 0.00000 0.00060 0.00060 2.03576 R16 2.62247 0.00089 0.00000 0.00196 0.00205 2.62452 R17 2.63123 0.00052 0.00000 0.00112 0.00118 2.63241 R18 2.03518 0.00012 0.00000 0.00056 0.00056 2.03573 R19 2.63128 0.00053 0.00000 0.00095 0.00101 2.63229 R20 2.05651 0.00003 0.00000 0.00011 0.00011 2.05662 R21 2.65895 -0.00008 0.00000 0.00188 0.00188 2.66083 R22 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R23 2.69201 -0.00013 0.00000 0.00076 0.00072 2.69273 R24 2.69197 -0.00013 0.00000 0.00083 0.00079 2.69276 R25 2.07597 0.00000 0.00000 -0.00087 -0.00087 2.07510 R26 2.07451 0.00027 0.00000 0.00175 0.00178 2.07629 R27 4.42306 0.00052 0.00000 0.00046 0.00045 4.42351 A1 1.96722 0.00007 0.00000 0.00052 0.00053 1.96776 A2 1.87832 -0.00003 0.00000 0.00151 0.00152 1.87985 A3 1.91477 0.00000 0.00000 -0.00488 -0.00491 1.90986 A4 1.90710 0.00000 0.00000 0.00005 0.00003 1.90713 A5 1.94735 -0.00006 0.00000 0.00250 0.00251 1.94985 A6 1.84365 0.00003 0.00000 0.00031 0.00032 1.84397 A7 1.63757 -0.00025 0.00000 -0.00334 -0.00336 1.63421 A8 2.01863 0.00000 0.00000 -0.00188 -0.00187 2.01676 A9 2.10003 -0.00011 0.00000 -0.00073 -0.00073 2.09930 A10 1.73309 0.00002 0.00000 0.00626 0.00626 1.73934 A11 1.72246 0.00058 0.00000 0.00457 0.00459 1.72705 A12 2.08145 -0.00005 0.00000 -0.00067 -0.00071 2.08074 A13 1.63804 -0.00025 0.00000 -0.00392 -0.00394 1.63410 A14 2.01858 0.00000 0.00000 -0.00177 -0.00176 2.01682 A15 2.09987 -0.00011 0.00000 -0.00048 -0.00048 2.09938 A16 1.73288 0.00002 0.00000 0.00635 0.00634 1.73923 A17 1.72265 0.00058 0.00000 0.00420 0.00421 1.72686 A18 2.08147 -0.00005 0.00000 -0.00066 -0.00069 2.08078 A19 1.96727 0.00007 0.00000 0.00047 0.00048 1.96775 A20 1.94732 -0.00006 0.00000 0.00253 0.00254 1.94985 A21 1.90708 0.00000 0.00000 0.00005 0.00004 1.90712 A22 1.91488 0.00000 0.00000 -0.00497 -0.00500 1.90988 A23 1.87819 -0.00003 0.00000 0.00167 0.00169 1.87987 A24 1.84367 0.00003 0.00000 0.00026 0.00027 1.84394 A25 2.15623 0.00021 0.00000 -0.00139 -0.00141 2.15482 A26 1.54486 0.00016 0.00000 0.00034 0.00030 1.54516 A27 1.86566 -0.00011 0.00000 -0.00125 -0.00126 1.86441 A28 1.84243 0.00054 0.00000 0.01943 0.01946 1.86189 A29 2.22750 -0.00024 0.00000 -0.00810 -0.00811 2.21939 A30 1.99577 0.00010 0.00000 -0.00087 -0.00094 1.99483 A31 1.90343 -0.00017 0.00000 -0.00088 -0.00099 1.90244 A32 1.86583 -0.00010 0.00000 -0.00163 -0.00163 1.86420 A33 1.54523 0.00015 0.00000 -0.00036 -0.00040 1.54483 A34 1.84232 0.00054 0.00000 0.01943 0.01946 1.86178 A35 2.22734 -0.00024 0.00000 -0.00777 -0.00777 2.21957 A36 1.90339 -0.00017 0.00000 -0.00073 -0.00083 1.90256 A37 1.99569 0.00010 0.00000 -0.00069 -0.00075 1.99494 A38 2.09918 0.00008 0.00000 0.00006 0.00006 2.09924 A39 2.06744 -0.00011 0.00000 0.00034 0.00033 2.06777 A40 2.09081 0.00001 0.00000 -0.00065 -0.00065 2.09016 A41 2.06752 -0.00010 0.00000 0.00019 0.00019 2.06771 A42 2.09914 0.00007 0.00000 0.00013 0.00013 2.09927 A43 2.09079 0.00001 0.00000 -0.00063 -0.00063 2.09016 A44 1.86682 -0.00004 0.00000 -0.00113 -0.00135 1.86547 A45 1.86683 -0.00004 0.00000 -0.00116 -0.00137 1.86545 A46 1.87552 0.00038 0.00000 -0.00164 -0.00188 1.87364 A47 1.91597 -0.00005 0.00000 -0.00019 -0.00015 1.91581 A48 1.91640 -0.00023 0.00000 0.00260 0.00271 1.91911 A49 1.91598 -0.00005 0.00000 -0.00024 -0.00020 1.91578 A50 1.91641 -0.00023 0.00000 0.00256 0.00267 1.91907 A51 1.92299 0.00018 0.00000 -0.00302 -0.00308 1.91991 A52 1.80875 0.00013 0.00000 0.01393 0.01388 1.82264 A53 1.05877 -0.00018 0.00000 0.00248 0.00248 1.06125 A54 1.80837 0.00013 0.00000 0.01426 0.01422 1.82259 A55 2.15636 0.00021 0.00000 -0.00160 -0.00162 2.15474 D1 -1.21988 -0.00022 0.00000 -0.00300 -0.00302 -1.22289 D2 -3.00407 -0.00011 0.00000 -0.00802 -0.00802 -3.01209 D3 0.56713 0.00029 0.00000 0.00018 0.00018 0.56730 D4 2.95931 -0.00023 0.00000 -0.00440 -0.00441 2.95490 D5 1.17512 -0.00012 0.00000 -0.00942 -0.00942 1.16570 D6 -1.53687 0.00027 0.00000 -0.00122 -0.00122 -1.53809 D7 0.96155 -0.00025 0.00000 -0.00307 -0.00309 0.95845 D8 -0.82265 -0.00014 0.00000 -0.00809 -0.00810 -0.83074 D9 2.74855 0.00025 0.00000 0.00011 0.00010 2.74865 D10 0.00051 0.00000 0.00000 -0.00063 -0.00063 -0.00012 D11 2.16421 0.00000 0.00000 -0.00491 -0.00493 2.15928 D12 -2.08677 0.00000 0.00000 -0.00307 -0.00309 -2.08985 D13 2.08794 0.00000 0.00000 0.00163 0.00165 2.08959 D14 -2.03155 0.00000 0.00000 -0.00264 -0.00265 -2.03420 D15 0.00066 0.00000 0.00000 -0.00081 -0.00081 -0.00015 D16 -2.16304 0.00000 0.00000 0.00350 0.00353 -2.15951 D17 0.00066 0.00000 0.00000 -0.00077 -0.00077 -0.00011 D18 2.03287 0.00000 0.00000 0.00106 0.00108 2.03395 D19 -1.77498 -0.00015 0.00000 -0.00435 -0.00431 -1.77930 D20 0.41786 -0.00011 0.00000 -0.00549 -0.00547 0.41239 D21 2.48833 -0.00013 0.00000 -0.00391 -0.00389 2.48444 D22 -2.89817 -0.00017 0.00000 -0.00785 -0.00786 -2.90603 D23 1.13218 0.00004 0.00000 0.00094 0.00093 1.13311 D24 -0.89293 0.00003 0.00000 -0.00670 -0.00669 -0.89962 D25 -0.85981 -0.00022 0.00000 -0.00951 -0.00954 -0.86935 D26 -3.11265 -0.00001 0.00000 -0.00073 -0.00075 -3.11339 D27 1.14543 -0.00002 0.00000 -0.00836 -0.00837 1.13706 D28 1.26492 -0.00010 0.00000 -0.00715 -0.00715 1.25776 D29 -0.98793 0.00011 0.00000 0.00164 0.00164 -0.98628 D30 -3.01303 0.00010 0.00000 -0.00600 -0.00598 -3.01901 D31 -0.59908 -0.00025 0.00000 0.00013 0.00013 -0.59895 D32 2.78474 -0.00015 0.00000 0.00164 0.00165 2.78638 D33 1.14009 -0.00022 0.00000 -0.00119 -0.00119 1.13890 D34 -1.75927 -0.00012 0.00000 0.00032 0.00032 -1.75896 D35 2.98738 0.00015 0.00000 0.00891 0.00891 2.99629 D36 0.08801 0.00025 0.00000 0.01042 0.01042 0.09843 D37 1.21950 0.00022 0.00000 0.00338 0.00339 1.22289 D38 -0.96200 0.00025 0.00000 0.00351 0.00353 -0.95847 D39 -2.95976 0.00023 0.00000 0.00486 0.00487 -2.95490 D40 3.00370 0.00011 0.00000 0.00822 0.00822 3.01191 D41 0.82220 0.00014 0.00000 0.00835 0.00836 0.83056 D42 -1.17557 0.00013 0.00000 0.00969 0.00969 -1.16588 D43 -0.56798 -0.00028 0.00000 0.00094 0.00095 -0.56704 D44 -2.74948 -0.00025 0.00000 0.00108 0.00109 -2.74839 D45 1.53594 -0.00027 0.00000 0.00242 0.00242 1.53836 D46 -1.13178 -0.00004 0.00000 -0.00129 -0.00128 -1.13306 D47 2.89856 0.00017 0.00000 0.00748 0.00750 2.90606 D48 0.89331 -0.00003 0.00000 0.00635 0.00634 0.89965 D49 3.11303 0.00001 0.00000 0.00037 0.00039 3.11343 D50 0.86019 0.00022 0.00000 0.00915 0.00917 0.86936 D51 -1.14507 0.00002 0.00000 0.00801 0.00802 -1.13705 D52 0.98829 -0.00011 0.00000 -0.00192 -0.00193 0.98637 D53 -1.26455 0.00010 0.00000 0.00685 0.00685 -1.25770 D54 3.01338 -0.00010 0.00000 0.00571 0.00570 3.01908 D55 -2.78448 0.00015 0.00000 -0.00205 -0.00206 -2.78655 D56 0.59943 0.00025 0.00000 -0.00078 -0.00078 0.59865 D57 1.75889 0.00012 0.00000 0.00012 0.00012 1.75902 D58 -1.14038 0.00022 0.00000 0.00140 0.00140 -1.13898 D59 -0.08828 -0.00025 0.00000 -0.00985 -0.00985 -0.09813 D60 -2.98755 -0.00015 0.00000 -0.00858 -0.00857 -2.99612 D61 -0.41889 0.00011 0.00000 0.00666 0.00663 -0.41226 D62 1.77407 0.00016 0.00000 0.00540 0.00537 1.77943 D63 -2.48935 0.00013 0.00000 0.00509 0.00507 -2.48428 D64 -1.25945 -0.00019 0.00000 -0.01654 -0.01656 -1.27600 D65 0.45330 -0.00014 0.00000 -0.00704 -0.00701 0.44629 D66 -0.00016 0.00000 0.00000 0.00012 0.00011 -0.00005 D67 1.77245 0.00001 0.00000 -0.00538 -0.00539 1.76706 D68 -1.98415 -0.00049 0.00000 -0.02130 -0.02131 -2.00546 D69 -1.77221 -0.00001 0.00000 0.00451 0.00452 -1.76769 D70 0.00040 0.00000 0.00000 -0.00099 -0.00099 -0.00059 D71 2.52698 -0.00050 0.00000 -0.01691 -0.01690 2.51008 D72 1.98390 0.00049 0.00000 0.02165 0.02166 2.00555 D73 -2.52668 0.00050 0.00000 0.01615 0.01615 -2.51053 D74 -0.00010 0.00000 0.00000 0.00023 0.00023 0.00014 D75 1.92348 -0.00006 0.00000 -0.01600 -0.01594 1.90753 D76 -2.69227 0.00041 0.00000 -0.00653 -0.00650 -2.69876 D77 -0.07569 -0.00013 0.00000 -0.02399 -0.02400 -0.09969 D78 -1.92344 0.00006 0.00000 0.01599 0.01593 -1.90751 D79 0.07584 0.00013 0.00000 0.02362 0.02363 0.09947 D80 2.69196 -0.00041 0.00000 0.00726 0.00723 2.69919 D81 -0.00007 0.00000 0.00000 0.00023 0.00023 0.00017 D82 2.90049 -0.00009 0.00000 -0.00116 -0.00116 2.89933 D83 -2.90053 0.00009 0.00000 0.00140 0.00140 -2.89913 D84 0.00003 0.00000 0.00000 0.00001 0.00001 0.00003 D85 0.12121 0.00025 0.00000 0.03817 0.03820 0.15940 D86 2.20414 0.00038 0.00000 0.03681 0.03676 2.24090 D87 -1.96248 0.00043 0.00000 0.03461 0.03457 -1.92791 D88 -0.12126 -0.00025 0.00000 -0.03803 -0.03805 -0.15932 D89 -2.20418 -0.00038 0.00000 -0.03670 -0.03665 -2.24083 D90 1.96241 -0.00043 0.00000 -0.03444 -0.03440 1.92801 D91 1.57555 0.00002 0.00000 0.00397 0.00396 1.57951 D92 0.48273 0.00017 0.00000 -0.00277 -0.00290 0.47983 D93 -0.48292 -0.00017 0.00000 0.00289 0.00302 -0.47989 D94 -1.57573 -0.00002 0.00000 -0.00385 -0.00384 -1.57958 D95 -2.59529 -0.00007 0.00000 0.00347 0.00354 -2.59175 D96 2.59508 0.00007 0.00000 -0.00326 -0.00333 2.59175 D97 -0.45285 0.00014 0.00000 0.00652 0.00650 -0.44635 D98 1.26055 0.00019 0.00000 0.01547 0.01548 1.27603 Item Value Threshold Converged? Maximum Force 0.001015 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.043319 0.001800 NO RMS Displacement 0.008526 0.001200 NO Predicted change in Energy=-1.119043D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.141677 -0.472446 0.004628 2 6 0 -1.691495 -1.056990 -1.318595 3 6 0 -1.691998 1.672870 -1.316302 4 6 0 -2.142054 1.085978 0.005896 5 1 0 -1.454514 -0.835583 0.781515 6 1 0 -3.125553 1.490917 0.268394 7 6 0 -3.608185 -0.386145 -2.435177 8 1 0 -3.329055 -1.036224 -3.247589 9 6 0 -3.608645 1.002688 -2.434188 10 1 0 -3.329510 1.654248 -3.245392 11 1 0 -1.794298 2.753073 -1.409959 12 1 0 -1.793151 -2.137115 -1.413863 13 6 0 -0.749599 1.012789 -2.089582 14 1 0 -0.184288 1.553693 -2.846070 15 6 0 -0.749243 -0.395261 -2.090708 16 1 0 -0.183639 -0.934677 -2.848035 17 8 0 -4.688908 -0.840597 -1.682851 18 8 0 -4.689470 1.455490 -1.681135 19 6 0 -5.295370 0.306848 -1.094636 20 1 0 -6.372967 0.306762 -1.305812 21 1 0 -5.125104 0.306098 -0.009186 22 1 0 -1.455175 1.448175 0.783480 23 1 0 -3.124945 -0.878283 0.266570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515016 0.000000 3 C 2.559189 2.729862 0.000000 4 C 1.558425 2.559218 1.514992 0.000000 5 H 1.098916 2.125005 3.278654 2.183276 0.000000 6 H 2.211872 3.326693 2.144632 1.095514 2.910029 7 C 2.847936 2.317432 3.027078 3.205546 3.897102 8 H 3.507795 2.530426 3.707967 4.061758 4.448353 9 C 3.205595 3.026927 2.317833 2.848128 4.284889 10 H 4.061577 3.707622 2.530451 3.507685 5.092235 11 H 3.539166 3.812545 1.089070 2.214675 4.218585 12 H 2.214658 1.089072 3.812576 3.539177 2.574557 13 C 2.920534 2.401161 1.386285 2.517006 3.486629 14 H 4.007878 3.379426 2.151182 3.490747 4.525648 15 C 2.516995 1.386320 2.401179 2.920572 2.990143 16 H 3.490739 2.151227 3.379446 4.007912 3.846892 17 O 3.077581 3.027209 3.928530 3.612482 4.066256 18 O 3.612476 3.928340 3.027408 3.077652 4.666756 19 C 3.429498 3.859810 3.859980 3.429521 4.424621 20 H 4.497580 4.876081 4.876252 4.497597 5.463796 21 H 3.083367 3.919469 3.919545 3.083346 3.924522 22 H 2.183273 3.278784 2.125007 1.098921 2.283759 23 H 1.095506 2.144637 3.326741 2.211865 1.748524 6 7 8 9 10 6 H 0.000000 7 C 3.326498 0.000000 8 H 4.334743 1.077279 0.000000 9 C 2.788493 1.388834 2.212906 0.000000 10 H 3.523488 2.212988 2.690474 1.077264 0.000000 11 H 2.486392 3.767751 4.482314 2.721166 2.633079 12 H 4.215198 2.720906 2.633157 3.767684 4.482113 13 C 3.381392 3.201244 3.491852 2.879756 2.898846 14 H 4.284258 3.956624 4.093709 3.492774 3.172064 15 C 3.843160 2.879634 2.899076 3.201315 3.491642 16 H 4.924479 3.492686 3.172318 3.956680 4.093523 17 O 3.418684 1.393013 2.082276 2.264769 3.242492 18 O 2.499551 2.264813 3.242399 1.392948 2.082282 19 C 2.822760 2.263600 3.210210 2.263545 3.210272 20 H 3.798163 3.065877 3.852208 3.065783 3.852313 21 H 2.340737 2.943752 3.938892 2.943726 3.938870 22 H 1.748514 4.284849 5.092464 3.897342 4.448304 23 H 2.369201 2.788397 3.523623 3.326577 4.334679 11 12 13 14 15 11 H 0.000000 12 H 4.890189 0.000000 13 C 2.140530 3.386368 0.000000 14 H 2.468412 4.273374 1.088314 0.000000 15 C 3.386379 2.140541 1.408050 2.165218 0.000000 16 H 4.273380 2.468448 2.165221 2.488371 1.088311 17 O 4.622521 3.184136 4.372485 5.232333 3.985679 18 O 3.184224 4.622436 3.985649 4.654394 4.372462 19 C 4.282634 4.282570 4.706623 5.544845 4.706633 20 H 5.192253 5.192198 5.721454 6.498229 5.721465 21 H 4.363957 4.363979 4.896172 5.832329 4.896202 22 H 2.574672 4.218631 2.990299 3.847067 3.486769 23 H 4.215224 2.486401 3.843159 4.924480 3.381424 16 17 18 19 20 16 H 0.000000 17 O 4.654455 0.000000 18 O 5.232310 2.296088 0.000000 19 C 5.544871 1.424930 1.424947 0.000000 20 H 6.498261 2.072352 2.072343 1.098094 0.000000 21 H 5.832380 2.075170 2.075161 1.098723 1.799556 22 H 4.525781 4.666722 4.066330 4.424595 5.463757 23 H 4.284300 2.499528 3.418741 2.822793 3.798205 21 22 23 21 H 0.000000 22 H 3.924415 0.000000 23 H 2.340819 2.909937 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 0.787447 -0.779107 1.416256 2 6 0 1.193926 -1.364920 0.079516 3 6 0 1.194159 1.364941 0.079435 4 6 0 0.787489 0.779318 1.416172 5 1 0 1.499590 -1.141756 2.170548 6 1 0 -0.186790 1.184750 1.710373 7 6 0 -0.758130 -0.694525 -0.974303 8 1 0 -0.505906 -1.345384 -1.794849 9 6 0 -0.758221 0.694309 -0.974516 10 1 0 -0.505637 1.345090 -1.794994 11 1 0 1.089109 2.445090 -0.011769 12 1 0 1.088944 -2.445099 -0.011427 13 6 0 2.110576 0.703934 -0.723706 14 1 0 2.650948 1.244030 -1.498769 15 6 0 2.110554 -0.704116 -0.723610 16 1 0 2.650930 -1.244341 -1.498576 17 8 0 -1.813754 -1.148032 -0.186601 18 8 0 -1.813703 1.148056 -0.186878 19 6 0 -2.400355 0.000087 0.420149 20 1 0 -3.484288 0.000109 0.244365 21 1 0 -2.194643 0.000232 1.499442 22 1 0 1.499545 1.142003 2.170534 23 1 0 -0.186816 -1.184450 1.710604 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9093561 1.0139398 0.9497307 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 650.6366988748 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= 1.05D-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 0.000264 -0.002100 0.000056 Ang= 0.24 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488665632 A.U. after 11 cycles NFock= 11 Conv=0.64D-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 -0.000000332 0.000012966 0.000011111 2 6 0.000360963 0.000049828 -0.000021804 3 6 0.000342186 -0.000041243 -0.000029829 4 6 -0.000001300 -0.000015049 0.000017749 5 1 0.000023612 0.000003360 -0.000047708 6 1 -0.000007851 -0.000089388 0.000074754 7 6 -0.000297903 0.000244245 0.000046818 8 1 0.000055525 -0.000006995 0.000049702 9 6 -0.000266099 -0.000244069 0.000058927 10 1 0.000047028 0.000006319 0.000042449 11 1 -0.000031502 -0.000005548 0.000014141 12 1 -0.000037914 0.000006637 0.000009067 13 6 -0.000030419 0.000062675 0.000006174 14 1 0.000016482 0.000007011 0.000025310 15 6 -0.000049110 -0.000066462 0.000007587 16 1 0.000015246 -0.000007679 0.000024062 17 8 -0.000157651 0.000155964 0.000207716 18 8 -0.000166586 -0.000155925 0.000206559 19 6 -0.000089255 -0.000000453 -0.000594587 20 1 0.000069542 -0.000001525 -0.000028551 21 1 0.000192878 -0.000000090 -0.000109203 22 1 0.000023363 -0.000003266 -0.000048561 23 1 -0.000010903 0.000088686 0.000078117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000594587 RMS 0.000131936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000320203 RMS 0.000061457 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 --- -0.04202 0.00052 0.00118 0.00208 0.00369 Eigenvalues --- 0.00704 0.01368 0.01400 0.01492 0.01500 Eigenvalues --- 0.01823 0.01977 0.02289 0.02363 0.02508 Eigenvalues --- 0.02904 0.03107 0.03306 0.03318 0.03725 Eigenvalues --- 0.04102 0.04285 0.04725 0.05028 0.05274 Eigenvalues --- 0.05284 0.05446 0.05485 0.06209 0.06462 Eigenvalues --- 0.08225 0.08324 0.08867 0.09322 0.11185 Eigenvalues --- 0.11770 0.12149 0.12712 0.15475 0.16218 Eigenvalues --- 0.16904 0.18874 0.22982 0.23902 0.25513 Eigenvalues --- 0.26024 0.27569 0.28223 0.29810 0.30385 Eigenvalues --- 0.30982 0.32066 0.33283 0.33972 0.35162 Eigenvalues --- 0.35184 0.36040 0.36144 0.38803 0.38926 Eigenvalues --- 0.40700 0.40971 0.43200 Eigenvectors required to have negative eigenvalues: R9 R5 D73 D71 D80 1 -0.56388 -0.56291 0.17299 -0.17293 -0.14701 D76 R16 D67 D69 D56 1 0.14693 0.13291 0.11394 -0.11383 0.10526 RFO step: Lambda0=2.368048918D-06 Lambda=-7.88321394D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00185985 RMS(Int)= 0.00000312 Iteration 2 RMS(Cart)= 0.00000257 RMS(Int)= 0.00000168 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86297 -0.00004 0.00000 0.00020 0.00019 2.86316 R2 2.94500 -0.00013 0.00000 -0.00043 -0.00044 2.94456 R3 2.07665 -0.00002 0.00000 -0.00006 -0.00006 2.07659 R4 2.07021 0.00002 0.00000 0.00005 0.00005 2.07025 R5 4.37931 0.00024 0.00000 -0.00090 -0.00090 4.37841 R6 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R7 2.61976 -0.00007 0.00000 0.00033 0.00033 2.62009 R8 2.86292 -0.00003 0.00000 0.00033 0.00033 2.86325 R9 4.38007 0.00023 0.00000 -0.00386 -0.00386 4.37621 R10 2.05804 0.00000 0.00000 0.00002 0.00002 2.05806 R11 2.61970 -0.00006 0.00000 0.00052 0.00052 2.62022 R12 2.07022 0.00002 0.00000 0.00001 0.00001 2.07023 R13 2.07666 -0.00002 0.00000 -0.00009 -0.00009 2.07657 R14 4.42335 0.00003 0.00000 0.01167 0.01167 4.43502 R15 2.03576 -0.00002 0.00000 -0.00002 -0.00002 2.03575 R16 2.62452 -0.00016 0.00000 0.00067 0.00067 2.62519 R17 2.63241 -0.00001 0.00000 -0.00034 -0.00034 2.63207 R18 2.03573 -0.00002 0.00000 0.00006 0.00006 2.03580 R19 2.63229 -0.00001 0.00000 0.00000 0.00001 2.63230 R20 2.05662 -0.00001 0.00000 -0.00003 -0.00003 2.05659 R21 2.66083 0.00001 0.00000 -0.00049 -0.00049 2.66034 R22 2.05661 0.00000 0.00000 -0.00001 -0.00001 2.05660 R23 2.69273 -0.00032 0.00000 -0.00106 -0.00106 2.69167 R24 2.69276 -0.00032 0.00000 -0.00116 -0.00116 2.69160 R25 2.07510 -0.00006 0.00000 -0.00017 -0.00017 2.07493 R26 2.07629 0.00007 0.00000 -0.00014 -0.00014 2.07615 R27 4.42351 0.00003 0.00000 0.01160 0.01160 4.43510 A1 1.96776 0.00000 0.00000 -0.00018 -0.00018 1.96758 A2 1.87985 -0.00001 0.00000 -0.00016 -0.00016 1.87969 A3 1.90986 0.00000 0.00000 0.00062 0.00062 1.91048 A4 1.90713 -0.00001 0.00000 0.00025 0.00025 1.90738 A5 1.94985 -0.00001 0.00000 -0.00081 -0.00081 1.94904 A6 1.84397 0.00003 0.00000 0.00033 0.00033 1.84430 A7 1.63421 -0.00006 0.00000 0.00054 0.00054 1.63475 A8 2.01676 -0.00001 0.00000 -0.00033 -0.00033 2.01644 A9 2.09930 0.00002 0.00000 -0.00017 -0.00017 2.09912 A10 1.73934 -0.00002 0.00000 0.00041 0.00041 1.73975 A11 1.72705 0.00007 0.00000 0.00015 0.00015 1.72720 A12 2.08074 -0.00001 0.00000 0.00002 0.00002 2.08076 A13 1.63410 -0.00007 0.00000 0.00113 0.00113 1.63523 A14 2.01682 -0.00001 0.00000 -0.00049 -0.00049 2.01634 A15 2.09938 0.00002 0.00000 -0.00047 -0.00048 2.09891 A16 1.73923 -0.00002 0.00000 0.00052 0.00052 1.73975 A17 1.72686 0.00007 0.00000 0.00077 0.00077 1.72763 A18 2.08078 -0.00001 0.00000 -0.00010 -0.00011 2.08067 A19 1.96775 0.00000 0.00000 -0.00015 -0.00015 1.96760 A20 1.94985 -0.00001 0.00000 -0.00082 -0.00082 1.94903 A21 1.90712 -0.00001 0.00000 0.00027 0.00028 1.90739 A22 1.90988 0.00000 0.00000 0.00059 0.00060 1.91047 A23 1.87987 -0.00001 0.00000 -0.00025 -0.00025 1.87962 A24 1.84394 0.00003 0.00000 0.00040 0.00041 1.84435 A25 2.15482 0.00002 0.00000 0.00098 0.00098 2.15579 A26 1.54516 -0.00007 0.00000 -0.00084 -0.00084 1.54432 A27 1.86441 -0.00002 0.00000 -0.00040 -0.00040 1.86401 A28 1.86189 0.00011 0.00000 0.00288 0.00288 1.86478 A29 2.21939 0.00003 0.00000 -0.00075 -0.00075 2.21865 A30 1.99483 -0.00001 0.00000 0.00001 0.00001 1.99484 A31 1.90244 -0.00002 0.00000 -0.00008 -0.00008 1.90235 A32 1.86420 -0.00001 0.00000 0.00030 0.00030 1.86450 A33 1.54483 -0.00007 0.00000 0.00020 0.00020 1.54503 A34 1.86178 0.00011 0.00000 0.00310 0.00310 1.86488 A35 2.21957 0.00003 0.00000 -0.00128 -0.00128 2.21829 A36 1.90256 -0.00002 0.00000 -0.00043 -0.00044 1.90212 A37 1.99494 -0.00001 0.00000 -0.00032 -0.00033 1.99461 A38 2.09924 0.00001 0.00000 0.00014 0.00014 2.09938 A39 2.06777 -0.00002 0.00000 -0.00033 -0.00033 2.06744 A40 2.09016 0.00002 0.00000 0.00031 0.00031 2.09047 A41 2.06771 -0.00002 0.00000 -0.00011 -0.00011 2.06760 A42 2.09927 0.00000 0.00000 0.00004 0.00004 2.09931 A43 2.09016 0.00002 0.00000 0.00028 0.00028 2.09044 A44 1.86547 -0.00006 0.00000 -0.00004 -0.00004 1.86543 A45 1.86545 -0.00006 0.00000 0.00002 0.00002 1.86548 A46 1.87364 0.00017 0.00000 0.00067 0.00067 1.87431 A47 1.91581 -0.00001 0.00000 0.00033 0.00033 1.91614 A48 1.91911 -0.00013 0.00000 -0.00115 -0.00115 1.91796 A49 1.91578 -0.00001 0.00000 0.00042 0.00042 1.91620 A50 1.91907 -0.00013 0.00000 -0.00104 -0.00104 1.91803 A51 1.91991 0.00011 0.00000 0.00077 0.00077 1.92068 A52 1.82264 0.00011 0.00000 0.00109 0.00108 1.82372 A53 1.06125 -0.00005 0.00000 -0.00401 -0.00401 1.05724 A54 1.82259 0.00011 0.00000 0.00104 0.00104 1.82363 A55 2.15474 0.00002 0.00000 0.00113 0.00112 2.15586 D1 -1.22289 -0.00005 0.00000 0.00024 0.00024 -1.22265 D2 -3.01209 0.00001 0.00000 -0.00044 -0.00044 -3.01253 D3 0.56730 0.00000 0.00000 0.00071 0.00071 0.56802 D4 2.95490 -0.00003 0.00000 0.00014 0.00014 2.95504 D5 1.16570 0.00003 0.00000 -0.00053 -0.00053 1.16517 D6 -1.53809 0.00002 0.00000 0.00062 0.00062 -1.53747 D7 0.95845 -0.00006 0.00000 -0.00047 -0.00048 0.95798 D8 -0.83074 0.00000 0.00000 -0.00115 -0.00115 -0.83189 D9 2.74865 -0.00001 0.00000 0.00000 0.00000 2.74865 D10 -0.00012 0.00000 0.00000 0.00060 0.00060 0.00048 D11 2.15928 -0.00001 0.00000 0.00064 0.00064 2.15992 D12 -2.08985 0.00001 0.00000 0.00082 0.00082 -2.08903 D13 2.08959 -0.00001 0.00000 0.00046 0.00046 2.09004 D14 -2.03420 -0.00002 0.00000 0.00050 0.00050 -2.03370 D15 -0.00015 0.00000 0.00000 0.00068 0.00068 0.00054 D16 -2.15951 0.00001 0.00000 0.00054 0.00053 -2.15897 D17 -0.00011 0.00000 0.00000 0.00058 0.00058 0.00047 D18 2.03395 0.00002 0.00000 0.00076 0.00076 2.03471 D19 -1.77930 0.00005 0.00000 0.00492 0.00492 -1.77438 D20 0.41239 0.00004 0.00000 0.00457 0.00457 0.41696 D21 2.48444 0.00004 0.00000 0.00463 0.00463 2.48907 D22 -2.90603 0.00002 0.00000 -0.00125 -0.00125 -2.90728 D23 1.13311 0.00002 0.00000 -0.00006 -0.00007 1.13304 D24 -0.89962 0.00000 0.00000 -0.00118 -0.00118 -0.90080 D25 -0.86935 -0.00001 0.00000 -0.00140 -0.00140 -0.87075 D26 -3.11339 -0.00001 0.00000 -0.00021 -0.00022 -3.11361 D27 1.13706 -0.00003 0.00000 -0.00133 -0.00133 1.13573 D28 1.25776 0.00000 0.00000 -0.00122 -0.00122 1.25654 D29 -0.98628 0.00000 0.00000 -0.00003 -0.00003 -0.98632 D30 -3.01901 -0.00002 0.00000 -0.00115 -0.00115 -3.02016 D31 -0.59895 0.00001 0.00000 -0.00087 -0.00087 -0.59982 D32 2.78638 0.00000 0.00000 -0.00187 -0.00187 2.78451 D33 1.13890 -0.00002 0.00000 -0.00018 -0.00018 1.13872 D34 -1.75896 -0.00003 0.00000 -0.00118 -0.00118 -1.76014 D35 2.99629 0.00000 0.00000 0.00040 0.00040 2.99669 D36 0.09843 -0.00001 0.00000 -0.00060 -0.00060 0.09784 D37 1.22289 0.00005 0.00000 -0.00037 -0.00037 1.22252 D38 -0.95847 0.00006 0.00000 0.00036 0.00036 -0.95810 D39 -2.95490 0.00003 0.00000 -0.00029 -0.00029 -2.95518 D40 3.01191 -0.00001 0.00000 0.00070 0.00070 3.01262 D41 0.83056 0.00001 0.00000 0.00143 0.00143 0.83199 D42 -1.16588 -0.00002 0.00000 0.00079 0.00079 -1.16509 D43 -0.56704 0.00000 0.00000 -0.00187 -0.00187 -0.56890 D44 -2.74839 0.00001 0.00000 -0.00114 -0.00114 -2.74953 D45 1.53836 -0.00002 0.00000 -0.00179 -0.00179 1.53657 D46 -1.13306 -0.00002 0.00000 0.00017 0.00017 -1.13289 D47 2.90606 -0.00002 0.00000 0.00139 0.00139 2.90746 D48 0.89965 0.00000 0.00000 0.00132 0.00133 0.90098 D49 3.11343 0.00001 0.00000 0.00034 0.00034 3.11376 D50 0.86936 0.00001 0.00000 0.00156 0.00156 0.87092 D51 -1.13705 0.00003 0.00000 0.00149 0.00149 -1.13556 D52 0.98637 0.00000 0.00000 0.00007 0.00007 0.98643 D53 -1.25770 0.00000 0.00000 0.00129 0.00129 -1.25641 D54 3.01908 0.00002 0.00000 0.00122 0.00122 3.02030 D55 -2.78655 0.00000 0.00000 0.00239 0.00239 -2.78416 D56 0.59865 -0.00001 0.00000 0.00182 0.00182 0.60047 D57 1.75902 0.00003 0.00000 0.00070 0.00070 1.75971 D58 -1.13898 0.00002 0.00000 0.00013 0.00013 -1.13885 D59 -0.09813 0.00001 0.00000 -0.00038 -0.00038 -0.09850 D60 -2.99612 0.00000 0.00000 -0.00094 -0.00094 -2.99706 D61 -0.41226 -0.00004 0.00000 -0.00545 -0.00545 -0.41770 D62 1.77943 -0.00005 0.00000 -0.00579 -0.00579 1.77364 D63 -2.48428 -0.00004 0.00000 -0.00558 -0.00558 -2.48986 D64 -1.27600 -0.00002 0.00000 0.00533 0.00533 -1.27067 D65 0.44629 0.00004 0.00000 0.00527 0.00526 0.45155 D66 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00003 D67 1.76706 -0.00010 0.00000 -0.00006 -0.00006 1.76700 D68 -2.00546 -0.00011 0.00000 -0.00355 -0.00355 -2.00901 D69 -1.76769 0.00010 0.00000 0.00181 0.00181 -1.76588 D70 -0.00059 0.00000 0.00000 0.00174 0.00174 0.00115 D71 2.51008 -0.00001 0.00000 -0.00175 -0.00175 2.50832 D72 2.00555 0.00011 0.00000 0.00313 0.00313 2.00869 D73 -2.51053 0.00001 0.00000 0.00306 0.00306 -2.50746 D74 0.00014 0.00000 0.00000 -0.00043 -0.00043 -0.00029 D75 1.90753 0.00008 0.00000 0.00180 0.00180 1.90933 D76 -2.69876 0.00004 0.00000 0.00224 0.00224 -2.69652 D77 -0.09969 0.00005 0.00000 0.00080 0.00080 -0.09889 D78 -1.90751 -0.00008 0.00000 -0.00186 -0.00186 -1.90938 D79 0.09947 -0.00005 0.00000 -0.00011 -0.00012 0.09936 D80 2.69919 -0.00005 0.00000 -0.00349 -0.00349 2.69570 D81 0.00017 0.00000 0.00000 -0.00045 -0.00045 -0.00028 D82 2.89933 0.00001 0.00000 0.00051 0.00051 2.89984 D83 -2.89913 -0.00001 0.00000 -0.00099 -0.00099 -2.90012 D84 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D85 0.15940 -0.00006 0.00000 -0.00078 -0.00078 0.15862 D86 2.24090 0.00002 0.00000 0.00029 0.00029 2.24119 D87 -1.92791 0.00007 0.00000 0.00073 0.00073 -1.92718 D88 -0.15932 0.00006 0.00000 0.00052 0.00052 -0.15880 D89 -2.24083 -0.00002 0.00000 -0.00050 -0.00050 -2.24134 D90 1.92801 -0.00007 0.00000 -0.00106 -0.00106 1.92695 D91 1.57951 0.00001 0.00000 -0.00214 -0.00213 1.57738 D92 0.47983 0.00003 0.00000 0.00172 0.00172 0.48155 D93 -0.47989 -0.00003 0.00000 -0.00163 -0.00162 -0.48152 D94 -1.57958 -0.00002 0.00000 0.00223 0.00223 -1.57735 D95 -2.59175 -0.00001 0.00000 -0.00197 -0.00197 -2.59372 D96 2.59175 0.00001 0.00000 0.00188 0.00188 2.59363 D97 -0.44635 -0.00004 0.00000 -0.00487 -0.00487 -0.45122 D98 1.27603 0.00002 0.00000 -0.00487 -0.00487 1.27116 Item Value Threshold Converged? Maximum Force 0.000320 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.009755 0.001800 NO RMS Displacement 0.001859 0.001200 NO Predicted change in Energy=-2.757501D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.139583 -0.472448 0.005546 2 6 0 -1.691248 -1.056842 -1.318488 3 6 0 -1.692558 1.672436 -1.316648 4 6 0 -2.139977 1.085745 0.006736 5 1 0 -1.451259 -0.835786 0.781267 6 1 0 -3.123254 1.489848 0.271356 7 6 0 -3.608527 -0.386166 -2.433174 8 1 0 -3.328699 -1.035522 -3.245912 9 6 0 -3.608539 1.003024 -2.431900 10 1 0 -3.329576 1.653586 -3.244008 11 1 0 -1.794571 2.752739 -1.409560 12 1 0 -1.792702 -2.137032 -1.413252 13 6 0 -0.749906 1.012670 -2.090388 14 1 0 -0.184517 1.553867 -2.846586 15 6 0 -0.749410 -0.395119 -2.091420 16 1 0 -0.183627 -0.934787 -2.848424 17 8 0 -4.690978 -0.840252 -1.683452 18 8 0 -4.691398 1.455449 -1.681539 19 6 0 -5.298682 0.307023 -1.097551 20 1 0 -6.375747 0.306975 -1.310974 21 1 0 -5.129867 0.306107 -0.011948 22 1 0 -1.451432 1.448261 0.782631 23 1 0 -3.122787 -0.877468 0.269089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515119 0.000000 3 C 2.559015 2.729279 0.000000 4 C 1.558194 2.558956 1.515169 0.000000 5 H 1.098884 2.124954 3.278818 2.183234 0.000000 6 H 2.211079 3.326240 2.145224 1.095517 2.909321 7 C 2.848262 2.316957 3.025791 3.205671 3.897255 8 H 3.507568 2.529163 3.705679 4.061103 4.447791 9 C 3.205619 3.026341 2.315790 2.847887 4.284801 10 H 4.061491 3.706503 2.528814 3.507838 5.091943 11 H 3.538840 3.812069 1.089079 2.214513 4.218423 12 H 2.214532 1.089075 3.812008 3.538821 2.574050 13 C 2.920568 2.401007 1.386563 2.517055 3.486415 14 H 4.007854 3.379515 2.151500 3.490616 4.525085 15 C 2.517107 1.386492 2.400954 2.920427 2.989835 16 H 3.490655 2.151400 3.379471 4.007717 3.845953 17 O 3.081820 3.029603 3.929208 3.615773 4.070705 18 O 3.615910 3.929925 3.028741 3.081672 4.670510 19 C 3.435740 3.862969 3.862188 3.435590 4.431550 20 H 4.503977 4.878994 4.878194 4.503842 5.471193 21 H 3.090025 3.922854 3.922269 3.089924 3.932590 22 H 2.183240 3.278376 2.124940 1.098874 2.284047 23 H 1.095530 2.145199 3.325978 2.211097 1.748733 6 7 8 9 10 6 H 0.000000 7 C 3.327071 0.000000 8 H 4.334844 1.077270 0.000000 9 C 2.789281 1.389191 2.212826 0.000000 10 H 3.525218 2.212657 2.689109 1.077298 0.000000 11 H 2.487121 3.767087 4.480698 2.719772 2.632409 12 H 4.214561 2.720845 2.632728 3.767607 4.481343 13 C 3.382058 3.200931 3.490057 2.878976 2.897638 14 H 4.285070 3.957079 4.092710 3.492752 3.171637 15 C 3.843299 2.879483 2.897533 3.200836 3.490401 16 H 4.924763 3.493331 3.171691 3.957099 4.093062 17 O 3.421754 1.392831 2.082118 2.264844 3.241601 18 O 2.504806 2.264754 3.241782 1.392951 2.082097 19 C 2.829394 2.262968 3.209162 2.263071 3.209033 20 H 3.805478 3.065499 3.851076 3.065681 3.850862 21 H 2.346913 2.942118 3.937347 2.942159 3.937380 22 H 1.748748 4.284808 5.091411 3.896736 4.447854 23 H 2.367317 2.789184 3.524573 3.326792 4.334841 11 12 13 14 15 11 H 0.000000 12 H 4.889772 0.000000 13 C 2.140721 3.386231 0.000000 14 H 2.468726 4.273574 1.088298 0.000000 15 C 3.386192 2.140708 1.407790 2.165161 0.000000 16 H 4.273560 2.468650 2.165152 2.488655 1.088305 17 O 4.623178 3.186637 4.373896 5.233820 3.987548 18 O 3.185677 4.623888 3.987300 4.656070 4.373999 19 C 4.284586 4.285437 4.709037 5.546929 4.709210 20 H 5.194098 5.194991 5.723249 6.499551 5.723434 21 H 4.366180 4.366836 4.899307 5.835115 4.899422 22 H 2.573928 4.218138 2.989334 3.845444 3.485836 23 H 4.214312 2.487147 3.843217 4.924657 3.381950 16 17 18 19 20 16 H 0.000000 17 O 4.656427 0.000000 18 O 5.234009 2.295702 0.000000 19 C 5.547202 1.424368 1.424331 0.000000 20 H 6.499852 2.072032 2.072038 1.098006 0.000000 21 H 5.835299 2.073811 2.073831 1.098651 1.799913 22 H 4.524468 4.670494 4.070572 4.431574 5.471252 23 H 4.284955 2.504601 3.421694 2.829354 3.805424 21 22 23 21 H 0.000000 22 H 3.932780 0.000000 23 H 2.346956 2.909668 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 0.790944 -0.779736 1.416195 2 6 0 1.194779 -1.364661 0.078149 3 6 0 1.193788 1.364617 0.079025 4 6 0 0.790737 0.778458 1.416822 5 1 0 1.504743 -1.142864 2.168641 6 1 0 -0.183122 1.182761 1.713967 7 6 0 -0.758576 -0.694189 -0.972167 8 1 0 -0.506093 -1.343871 -1.793553 9 6 0 -0.758415 0.695002 -0.971405 10 1 0 -0.506653 1.345237 -1.792612 11 1 0 1.088832 2.444897 -0.010828 12 1 0 1.090117 -2.444875 -0.012778 13 6 0 2.110025 0.704469 -0.725505 14 1 0 2.649909 1.245330 -1.500353 15 6 0 2.110355 -0.703320 -0.726035 16 1 0 2.650504 -1.243326 -1.501303 17 8 0 -1.815441 -1.147886 -0.186564 18 8 0 -1.815581 1.147816 -0.185484 19 6 0 -2.403142 -0.000332 0.418873 20 1 0 -3.486730 -0.000343 0.241520 21 1 0 -2.198185 -0.000869 1.498236 22 1 0 1.504831 1.141184 2.169168 23 1 0 -0.182953 -1.184555 1.712559 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100638 1.0129537 0.9488509 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 650.5598192460 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= 1.05D-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 -0.000261 -0.000342 -0.000064 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668676 A.U. after 9 cycles NFock= 9 Conv=0.68D-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 -0.000005575 -0.000001172 -0.000029569 2 6 0.000085448 0.000006290 0.000019062 3 6 0.000122133 -0.000014096 0.000026826 4 6 -0.000007080 0.000003419 -0.000042021 5 1 0.000011320 0.000000070 -0.000006636 6 1 0.000000521 -0.000009904 0.000048943 7 6 -0.000028196 0.000128360 -0.000025719 8 1 0.000017293 -0.000017981 0.000026333 9 6 -0.000079917 -0.000132924 -0.000043156 10 1 0.000029102 0.000017503 0.000037027 11 1 -0.000033227 -0.000006710 -0.000016696 12 1 -0.000023342 0.000004925 -0.000011466 13 6 -0.000046932 0.000054631 0.000009580 14 1 0.000004413 0.000004921 0.000007493 15 6 -0.000018895 -0.000050683 0.000000351 16 1 0.000005273 -0.000003911 0.000008627 17 8 0.000007684 -0.000068778 -0.000022349 18 8 0.000016693 0.000070628 -0.000017543 19 6 -0.000095063 0.000002069 -0.000003170 20 1 0.000003118 0.000001889 -0.000014874 21 1 0.000016926 0.000000223 0.000010473 22 1 0.000012753 0.000000745 -0.000006090 23 1 0.000005551 0.000010485 0.000044576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132924 RMS 0.000039937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049818 RMS 0.000012981 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 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04020 0.00058 0.00105 0.00209 0.00371 Eigenvalues --- 0.00464 0.01368 0.01439 0.01478 0.01492 Eigenvalues --- 0.01812 0.01977 0.02289 0.02358 0.02508 Eigenvalues --- 0.02906 0.03107 0.03310 0.03318 0.03725 Eigenvalues --- 0.04103 0.04285 0.04724 0.05000 0.05274 Eigenvalues --- 0.05287 0.05447 0.05479 0.06161 0.06462 Eigenvalues --- 0.08224 0.08320 0.08875 0.09329 0.11184 Eigenvalues --- 0.11770 0.12150 0.12712 0.15476 0.16191 Eigenvalues --- 0.16905 0.18891 0.23025 0.23903 0.25514 Eigenvalues --- 0.26022 0.27565 0.28223 0.29802 0.30385 Eigenvalues --- 0.30981 0.32064 0.33287 0.33983 0.35162 Eigenvalues --- 0.35184 0.36040 0.36144 0.38802 0.38926 Eigenvalues --- 0.40700 0.40978 0.43195 Eigenvectors required to have negative eigenvalues: R5 R9 D71 D73 D76 1 -0.57108 -0.56218 -0.17140 0.16708 0.14805 D80 R16 D69 D67 D31 1 -0.14400 0.13198 -0.12062 0.11486 -0.10615 RFO step: Lambda0=2.241460060D-07 Lambda=-1.19383655D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00149819 RMS(Int)= 0.00000263 Iteration 2 RMS(Cart)= 0.00000240 RMS(Int)= 0.00000138 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86316 -0.00001 0.00000 0.00018 0.00018 2.86334 R2 2.94456 -0.00001 0.00000 -0.00007 -0.00007 2.94449 R3 2.07659 0.00000 0.00000 -0.00002 -0.00002 2.07657 R4 2.07025 0.00002 0.00000 -0.00003 -0.00003 2.07022 R5 4.37841 0.00004 0.00000 -0.00681 -0.00682 4.37160 R6 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R7 2.62009 -0.00003 0.00000 0.00049 0.00049 2.62058 R8 2.86325 -0.00001 0.00000 -0.00029 -0.00029 2.86296 R9 4.37621 0.00005 0.00000 0.00375 0.00375 4.37996 R10 2.05806 0.00000 0.00000 -0.00003 -0.00003 2.05803 R11 2.62022 -0.00005 0.00000 -0.00017 -0.00017 2.62006 R12 2.07023 0.00002 0.00000 0.00009 0.00009 2.07032 R13 2.07657 0.00000 0.00000 0.00007 0.00007 2.07664 R14 4.43502 0.00001 0.00000 0.01009 0.01009 4.44511 R15 2.03575 0.00000 0.00000 0.00011 0.00011 2.03585 R16 2.62519 -0.00005 0.00000 0.00003 0.00003 2.62522 R17 2.63207 0.00002 0.00000 0.00062 0.00062 2.63268 R18 2.03580 -0.00001 0.00000 -0.00015 -0.00015 2.03564 R19 2.63230 0.00001 0.00000 -0.00052 -0.00052 2.63177 R20 2.05659 0.00000 0.00000 0.00003 0.00003 2.05661 R21 2.66034 0.00003 0.00000 -0.00005 -0.00005 2.66029 R22 2.05660 0.00000 0.00000 -0.00004 -0.00004 2.05656 R23 2.69167 0.00004 0.00000 0.00015 0.00015 2.69182 R24 2.69160 0.00003 0.00000 0.00051 0.00051 2.69211 R25 2.07493 0.00000 0.00000 0.00001 0.00001 2.07494 R26 2.07615 0.00005 0.00000 -0.00002 -0.00002 2.07613 R27 4.43510 0.00002 0.00000 0.01025 0.01025 4.44536 A1 1.96758 0.00000 0.00000 0.00001 0.00001 1.96759 A2 1.87969 -0.00001 0.00000 -0.00046 -0.00046 1.87923 A3 1.91048 0.00001 0.00000 0.00065 0.00065 1.91114 A4 1.90738 0.00000 0.00000 -0.00006 -0.00006 1.90732 A5 1.94904 -0.00001 0.00000 -0.00020 -0.00020 1.94884 A6 1.84430 0.00000 0.00000 0.00004 0.00004 1.84434 A7 1.63475 0.00000 0.00000 0.00206 0.00206 1.63681 A8 2.01644 0.00000 0.00000 -0.00023 -0.00023 2.01621 A9 2.09912 0.00000 0.00000 -0.00089 -0.00089 2.09823 A10 1.73975 -0.00001 0.00000 -0.00040 -0.00040 1.73935 A11 1.72720 0.00000 0.00000 0.00099 0.00099 1.72819 A12 2.08076 0.00000 0.00000 -0.00006 -0.00006 2.08070 A13 1.63523 0.00000 0.00000 -0.00025 -0.00025 1.63497 A14 2.01634 0.00000 0.00000 0.00028 0.00028 2.01662 A15 2.09891 0.00001 0.00000 0.00022 0.00022 2.09912 A16 1.73975 -0.00001 0.00000 -0.00051 -0.00051 1.73924 A17 1.72763 0.00000 0.00000 -0.00112 -0.00112 1.72651 A18 2.08067 0.00000 0.00000 0.00034 0.00034 2.08101 A19 1.96760 0.00000 0.00000 -0.00012 -0.00012 1.96748 A20 1.94903 -0.00001 0.00000 -0.00013 -0.00014 1.94890 A21 1.90739 0.00000 0.00000 -0.00013 -0.00013 1.90726 A22 1.91047 0.00001 0.00000 0.00066 0.00066 1.91113 A23 1.87962 -0.00001 0.00000 -0.00007 -0.00007 1.87955 A24 1.84435 0.00000 0.00000 -0.00021 -0.00021 1.84414 A25 2.15579 0.00001 0.00000 0.00051 0.00050 2.15629 A26 1.54432 -0.00002 0.00000 0.00124 0.00124 1.54557 A27 1.86401 0.00000 0.00000 0.00124 0.00124 1.86525 A28 1.86478 0.00000 0.00000 0.00098 0.00098 1.86576 A29 2.21865 0.00001 0.00000 -0.00093 -0.00093 2.21771 A30 1.99484 -0.00002 0.00000 -0.00073 -0.00074 1.99411 A31 1.90235 0.00001 0.00000 -0.00047 -0.00047 1.90188 A32 1.86450 0.00000 0.00000 -0.00113 -0.00113 1.86337 A33 1.54503 -0.00002 0.00000 -0.00227 -0.00226 1.54276 A34 1.86488 0.00000 0.00000 0.00040 0.00040 1.86528 A35 2.21829 0.00001 0.00000 0.00085 0.00084 2.21913 A36 1.90212 0.00002 0.00000 0.00068 0.00068 1.90280 A37 1.99461 -0.00002 0.00000 0.00040 0.00040 1.99501 A38 2.09938 0.00000 0.00000 -0.00013 -0.00013 2.09925 A39 2.06744 0.00000 0.00000 0.00028 0.00028 2.06772 A40 2.09047 0.00000 0.00000 0.00002 0.00002 2.09049 A41 2.06760 -0.00001 0.00000 -0.00050 -0.00050 2.06710 A42 2.09931 0.00000 0.00000 0.00021 0.00021 2.09952 A43 2.09044 0.00001 0.00000 0.00014 0.00014 2.09058 A44 1.86543 -0.00001 0.00000 0.00014 0.00014 1.86558 A45 1.86548 -0.00002 0.00000 -0.00007 -0.00007 1.86540 A46 1.87431 0.00000 0.00000 0.00003 0.00003 1.87434 A47 1.91614 0.00000 0.00000 0.00013 0.00013 1.91627 A48 1.91796 -0.00001 0.00000 0.00008 0.00008 1.91804 A49 1.91620 0.00000 0.00000 -0.00015 -0.00015 1.91604 A50 1.91803 -0.00001 0.00000 -0.00028 -0.00028 1.91775 A51 1.92068 0.00002 0.00000 0.00019 0.00019 1.92087 A52 1.82372 0.00001 0.00000 -0.00081 -0.00081 1.82291 A53 1.05724 -0.00001 0.00000 -0.00286 -0.00285 1.05439 A54 1.82363 0.00001 0.00000 -0.00028 -0.00029 1.82334 A55 2.15586 0.00001 0.00000 -0.00007 -0.00008 2.15579 D1 -1.22265 0.00000 0.00000 0.00088 0.00088 -1.22178 D2 -3.01253 0.00001 0.00000 0.00033 0.00033 -3.01220 D3 0.56802 0.00000 0.00000 0.00312 0.00312 0.57114 D4 2.95504 0.00000 0.00000 0.00125 0.00125 2.95630 D5 1.16517 0.00001 0.00000 0.00071 0.00071 1.16588 D6 -1.53747 0.00000 0.00000 0.00350 0.00350 -1.53397 D7 0.95798 0.00000 0.00000 0.00112 0.00111 0.95909 D8 -0.83189 0.00001 0.00000 0.00057 0.00057 -0.83133 D9 2.74865 0.00000 0.00000 0.00336 0.00336 2.75201 D10 0.00048 0.00000 0.00000 -0.00240 -0.00240 -0.00193 D11 2.15992 0.00001 0.00000 -0.00172 -0.00172 2.15819 D12 -2.08903 0.00001 0.00000 -0.00214 -0.00214 -2.09117 D13 2.09004 -0.00001 0.00000 -0.00302 -0.00302 2.08703 D14 -2.03370 0.00000 0.00000 -0.00234 -0.00234 -2.03604 D15 0.00054 0.00000 0.00000 -0.00276 -0.00276 -0.00222 D16 -2.15897 -0.00001 0.00000 -0.00312 -0.00312 -2.16209 D17 0.00047 0.00000 0.00000 -0.00244 -0.00244 -0.00197 D18 2.03471 0.00000 0.00000 -0.00286 -0.00286 2.03185 D19 -1.77438 0.00001 0.00000 0.00533 0.00533 -1.76905 D20 0.41696 0.00001 0.00000 0.00568 0.00568 0.42264 D21 2.48907 0.00001 0.00000 0.00553 0.00552 2.49460 D22 -2.90728 0.00000 0.00000 -0.00094 -0.00094 -2.90822 D23 1.13304 0.00000 0.00000 -0.00065 -0.00065 1.13239 D24 -0.90080 -0.00002 0.00000 -0.00120 -0.00120 -0.90200 D25 -0.87075 0.00001 0.00000 -0.00077 -0.00077 -0.87152 D26 -3.11361 0.00000 0.00000 -0.00049 -0.00049 -3.11410 D27 1.13573 -0.00002 0.00000 -0.00104 -0.00104 1.13470 D28 1.25654 0.00000 0.00000 -0.00066 -0.00066 1.25589 D29 -0.98632 0.00000 0.00000 -0.00037 -0.00038 -0.98669 D30 -3.02016 -0.00002 0.00000 -0.00092 -0.00092 -3.02108 D31 -0.59982 0.00000 0.00000 -0.00255 -0.00255 -0.60237 D32 2.78451 0.00000 0.00000 -0.00189 -0.00189 2.78262 D33 1.13872 0.00000 0.00000 0.00028 0.00028 1.13899 D34 -1.76014 0.00000 0.00000 0.00094 0.00094 -1.75920 D35 2.99669 -0.00001 0.00000 0.00040 0.00040 2.99709 D36 0.09784 -0.00001 0.00000 0.00106 0.00106 0.09889 D37 1.22252 0.00000 0.00000 -0.00007 -0.00007 1.22245 D38 -0.95810 0.00000 0.00000 -0.00031 -0.00031 -0.95841 D39 -2.95518 0.00000 0.00000 -0.00036 -0.00036 -2.95554 D40 3.01262 -0.00001 0.00000 -0.00073 -0.00073 3.01189 D41 0.83199 -0.00001 0.00000 -0.00097 -0.00097 0.83102 D42 -1.16509 -0.00001 0.00000 -0.00102 -0.00102 -1.16611 D43 -0.56890 0.00000 0.00000 0.00136 0.00136 -0.56754 D44 -2.74953 0.00000 0.00000 0.00112 0.00112 -2.74841 D45 1.53657 0.00000 0.00000 0.00107 0.00107 1.53765 D46 -1.13289 0.00000 0.00000 -0.00009 -0.00009 -1.13297 D47 2.90746 -0.00001 0.00000 0.00007 0.00007 2.90753 D48 0.90098 0.00002 0.00000 0.00034 0.00034 0.90132 D49 3.11376 0.00000 0.00000 -0.00024 -0.00024 3.11353 D50 0.87092 -0.00001 0.00000 -0.00008 -0.00008 0.87084 D51 -1.13556 0.00002 0.00000 0.00019 0.00019 -1.13537 D52 0.98643 0.00000 0.00000 -0.00011 -0.00011 0.98632 D53 -1.25641 0.00000 0.00000 0.00005 0.00005 -1.25636 D54 3.02030 0.00002 0.00000 0.00031 0.00031 3.02061 D55 -2.78416 0.00000 0.00000 0.00009 0.00009 -2.78407 D56 0.60047 0.00000 0.00000 -0.00071 -0.00071 0.59976 D57 1.75971 0.00000 0.00000 0.00103 0.00103 1.76074 D58 -1.13885 0.00000 0.00000 0.00023 0.00023 -1.13862 D59 -0.09850 0.00001 0.00000 0.00223 0.00223 -0.09627 D60 -2.99706 0.00001 0.00000 0.00144 0.00144 -2.99563 D61 -0.41770 -0.00001 0.00000 -0.00193 -0.00193 -0.41964 D62 1.77364 -0.00001 0.00000 -0.00169 -0.00170 1.77195 D63 -2.48986 -0.00001 0.00000 -0.00158 -0.00158 -2.49144 D64 -1.27067 0.00001 0.00000 0.00336 0.00336 -1.26731 D65 0.45155 0.00001 0.00000 0.00296 0.00296 0.45451 D66 -0.00003 0.00000 0.00000 0.00013 0.00013 0.00010 D67 1.76700 -0.00002 0.00000 -0.00345 -0.00345 1.76355 D68 -2.00901 0.00000 0.00000 -0.00008 -0.00008 -2.00909 D69 -1.76588 0.00002 0.00000 -0.00213 -0.00213 -1.76802 D70 0.00115 -0.00001 0.00000 -0.00571 -0.00571 -0.00456 D71 2.50832 0.00001 0.00000 -0.00234 -0.00234 2.50598 D72 2.00869 0.00001 0.00000 0.00169 0.00169 2.01037 D73 -2.50746 -0.00002 0.00000 -0.00189 -0.00189 -2.50935 D74 -0.00029 0.00000 0.00000 0.00148 0.00148 0.00119 D75 1.90933 0.00001 0.00000 0.00158 0.00158 1.91091 D76 -2.69652 -0.00002 0.00000 0.00322 0.00322 -2.69330 D77 -0.09889 0.00000 0.00000 -0.00015 -0.00015 -0.09904 D78 -1.90938 -0.00001 0.00000 -0.00143 -0.00143 -1.91081 D79 0.09936 0.00000 0.00000 -0.00221 -0.00221 0.09715 D80 2.69570 0.00002 0.00000 0.00084 0.00084 2.69654 D81 -0.00028 0.00000 0.00000 0.00143 0.00143 0.00115 D82 2.89984 0.00000 0.00000 0.00079 0.00079 2.90062 D83 -2.90012 0.00000 0.00000 0.00066 0.00066 -2.89946 D84 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 D85 0.15862 0.00000 0.00000 -0.00120 -0.00120 0.15741 D86 2.24119 0.00000 0.00000 -0.00130 -0.00130 2.23989 D87 -1.92718 0.00002 0.00000 -0.00093 -0.00093 -1.92811 D88 -0.15880 0.00001 0.00000 0.00211 0.00211 -0.15669 D89 -2.24134 0.00001 0.00000 0.00203 0.00203 -2.23931 D90 1.92695 -0.00002 0.00000 0.00207 0.00207 1.92902 D91 1.57738 -0.00001 0.00000 -0.00167 -0.00166 1.57572 D92 0.48155 -0.00001 0.00000 0.00149 0.00149 0.48304 D93 -0.48152 0.00001 0.00000 -0.00159 -0.00158 -0.48310 D94 -1.57735 0.00001 0.00000 0.00157 0.00157 -1.57578 D95 -2.59372 0.00000 0.00000 -0.00134 -0.00134 -2.59506 D96 2.59363 0.00001 0.00000 0.00182 0.00182 2.59545 D97 -0.45122 -0.00001 0.00000 -0.00462 -0.00462 -0.45584 D98 1.27116 -0.00001 0.00000 -0.00591 -0.00591 1.26525 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.007987 0.001800 NO RMS Displacement 0.001498 0.001200 NO Predicted change in Energy=-4.848465D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.138321 -0.471944 0.006023 2 6 0 -1.693129 -1.056210 -1.319236 3 6 0 -1.691360 1.672858 -1.315823 4 6 0 -2.138746 1.086212 0.007415 5 1 0 -1.447646 -0.835301 0.779627 6 1 0 -3.121947 1.490139 0.272780 7 6 0 -3.607555 -0.386661 -2.432010 8 1 0 -3.328695 -1.035433 -3.245622 9 6 0 -3.609126 1.002545 -2.431585 10 1 0 -3.328364 1.653600 -3.242570 11 1 0 -1.793898 2.753047 -1.409259 12 1 0 -1.795182 -2.136367 -1.413772 13 6 0 -0.749987 1.012540 -2.090490 14 1 0 -0.184483 1.553693 -2.846654 15 6 0 -0.750178 -0.395222 -2.091909 16 1 0 -0.184854 -0.935081 -2.849091 17 8 0 -4.691029 -0.840991 -1.683309 18 8 0 -4.692020 1.455021 -1.681820 19 6 0 -5.300486 0.306278 -1.099024 20 1 0 -6.377037 0.306072 -1.315052 21 1 0 -5.134094 0.305804 -0.013055 22 1 0 -1.449953 1.448517 0.783241 23 1 0 -3.120753 -0.876807 0.272594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515214 0.000000 3 C 2.558755 2.729070 0.000000 4 C 1.558156 2.559013 1.515014 0.000000 5 H 1.098874 2.124686 3.277372 2.183149 0.000000 6 H 2.210984 3.325647 2.145606 1.095564 2.909957 7 C 2.847793 2.313350 3.026433 3.205862 3.896293 8 H 3.508234 2.527147 3.706728 4.061971 4.447587 9 C 3.206138 3.024374 2.317773 2.849165 4.285039 10 H 4.060480 3.703549 2.528342 3.507068 5.090167 11 H 3.538675 3.811653 1.089061 2.214549 4.217506 12 H 2.214467 1.089078 3.811898 3.538760 2.573821 13 C 2.920023 2.400849 1.386475 2.517000 3.484081 14 H 4.007300 3.379439 2.151353 3.490471 4.522475 15 C 2.516772 1.386753 2.401059 2.920604 2.987616 16 H 3.490302 2.151749 3.379618 4.007861 3.843461 17 O 3.083238 3.027585 3.930966 3.617569 4.072545 18 O 3.617096 3.928243 3.030737 3.083625 4.672286 19 C 3.438902 3.862369 3.865273 3.439347 4.435866 20 H 4.507467 4.877994 4.880950 4.507843 5.476249 21 H 3.095143 3.924466 3.926635 3.095410 3.939589 22 H 2.183137 3.279207 2.124776 1.098911 2.283821 23 H 1.095512 2.145745 3.326713 2.210905 1.748740 6 7 8 9 10 6 H 0.000000 7 C 3.327774 0.000000 8 H 4.335944 1.077327 0.000000 9 C 2.790821 1.389207 2.212387 0.000000 10 H 3.525197 2.213056 2.689035 1.077217 0.000000 11 H 2.487550 3.767378 4.481118 2.721114 2.631426 12 H 4.213823 2.717163 2.630474 3.765515 4.478727 13 C 3.382210 3.200015 3.489736 2.879431 2.895907 14 H 4.285277 3.956554 4.092532 3.493455 3.170287 15 C 3.843387 2.877558 2.896494 3.200424 3.488371 16 H 4.924864 3.491361 3.170338 3.956558 4.091180 17 O 3.423808 1.393157 2.081967 2.264742 3.242088 18 O 2.507353 2.265092 3.241372 1.392674 2.082050 19 C 2.833620 2.263411 3.208743 2.263008 3.209257 20 H 3.810358 3.065535 3.849562 3.064808 3.850397 21 H 2.352251 2.942987 3.938004 2.942833 3.937891 22 H 1.748676 4.284969 5.092290 3.898208 4.447206 23 H 2.366946 2.791434 3.527925 3.329123 4.336178 11 12 13 14 15 11 H 0.000000 12 H 4.889416 0.000000 13 C 2.140839 3.386148 0.000000 14 H 2.468759 4.273645 1.088312 0.000000 15 C 3.386290 2.140908 1.407763 2.165161 0.000000 16 H 4.273691 2.469086 2.165198 2.488776 1.088286 17 O 4.624455 3.183799 4.374150 5.234199 3.986975 18 O 3.187204 4.621859 3.987784 4.656657 4.373749 19 C 4.287083 4.284009 4.710505 5.548309 4.709907 20 H 5.196318 5.193134 5.723992 6.500006 5.723360 21 H 4.369816 4.367440 4.902612 5.838249 4.902222 22 H 2.574326 4.218701 2.989709 3.845596 3.486480 23 H 4.214856 2.487461 3.843739 4.925314 3.382665 16 17 18 19 20 16 H 0.000000 17 O 4.655482 0.000000 18 O 5.233513 2.296012 0.000000 19 C 5.547378 1.424448 1.424602 0.000000 20 H 6.498990 2.072194 2.072169 1.098012 0.000000 21 H 5.837626 2.073932 2.073862 1.098643 1.800029 22 H 4.525025 4.672289 4.072783 4.435565 5.475780 23 H 4.285769 2.508507 3.424329 2.834125 3.810932 21 22 23 21 H 0.000000 22 H 3.938626 0.000000 23 H 2.352383 2.908515 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 0.792410 -0.776671 1.417893 2 6 0 1.192220 -1.364445 0.079779 3 6 0 1.195897 1.364621 0.076517 4 6 0 0.793056 0.781483 1.415523 5 1 0 1.508571 -1.138680 2.168616 6 1 0 -0.180359 1.186773 1.712950 7 6 0 -0.758245 -0.696154 -0.969347 8 1 0 -0.507440 -1.347083 -1.790335 9 6 0 -0.758888 0.693050 -0.972236 10 1 0 -0.505239 1.341948 -1.793813 11 1 0 1.090972 2.444659 -0.016022 12 1 0 1.086323 -2.444750 -0.008639 13 6 0 2.110144 0.701751 -0.727889 14 1 0 2.650150 1.240670 -1.504022 15 6 0 2.108979 -0.706010 -0.725888 16 1 0 2.648062 -1.248102 -1.500414 17 8 0 -1.816121 -1.147885 -0.183394 18 8 0 -1.815552 1.148123 -0.187437 19 6 0 -2.404749 0.001232 0.418351 20 1 0 -3.487980 0.001303 0.238793 21 1 0 -2.201787 0.003241 1.498082 22 1 0 1.507889 1.145140 2.166771 23 1 0 -0.180728 -1.180167 1.718461 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100691 1.0126392 0.9485715 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 650.5150212217 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= 1.05D-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 0.001049 -0.000199 0.000246 Ang= 0.13 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668691 A.U. after 9 cycles NFock= 9 Conv=0.51D-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 0.000004131 -0.000010602 -0.000012100 2 6 0.000065863 0.000026932 0.000021133 3 6 -0.000077348 0.000011005 -0.000014958 4 6 0.000007693 -0.000000025 0.000034435 5 1 -0.000001660 0.000001031 0.000003303 6 1 -0.000001593 0.000005132 -0.000019210 7 6 -0.000107485 -0.000014818 -0.000024154 8 1 0.000024213 -0.000004471 0.000023158 9 6 0.000101957 0.000030727 0.000045594 10 1 -0.000025863 0.000004789 -0.000021032 11 1 0.000020616 0.000003629 0.000006461 12 1 -0.000019078 0.000003770 -0.000017363 13 6 0.000059788 -0.000018790 -0.000019413 14 1 0.000002306 -0.000002735 0.000001891 15 6 -0.000058273 0.000000533 0.000010385 16 1 -0.000002615 -0.000001273 -0.000003611 17 8 0.000009730 0.000047040 0.000023637 18 8 -0.000034102 -0.000054454 0.000006538 19 6 0.000043081 -0.000007598 -0.000038175 20 1 0.000000599 -0.000007781 -0.000004940 21 1 0.000015626 0.000000105 0.000004275 22 1 -0.000005132 -0.000003969 -0.000000849 23 1 -0.000022454 -0.000008177 -0.000005005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107485 RMS 0.000030030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049435 RMS 0.000009371 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 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03913 0.00071 0.00122 0.00214 0.00376 Eigenvalues --- 0.00509 0.01368 0.01411 0.01473 0.01492 Eigenvalues --- 0.01795 0.01981 0.02293 0.02353 0.02514 Eigenvalues --- 0.02901 0.03110 0.03312 0.03324 0.03727 Eigenvalues --- 0.04110 0.04285 0.04725 0.04995 0.05274 Eigenvalues --- 0.05287 0.05447 0.05466 0.06152 0.06462 Eigenvalues --- 0.08224 0.08328 0.08875 0.09336 0.11185 Eigenvalues --- 0.11770 0.12151 0.12714 0.15479 0.16198 Eigenvalues --- 0.16906 0.18890 0.23009 0.23906 0.25519 Eigenvalues --- 0.26021 0.27564 0.28225 0.29804 0.30385 Eigenvalues --- 0.30981 0.32066 0.33288 0.33982 0.35162 Eigenvalues --- 0.35184 0.36040 0.36144 0.38804 0.38926 Eigenvalues --- 0.40710 0.40977 0.43197 Eigenvectors required to have negative eigenvalues: R5 R9 D71 D73 D76 1 -0.57111 -0.55896 -0.17409 0.16886 0.15057 D80 R16 D69 D67 D31 1 -0.14554 0.13136 -0.11959 0.11301 -0.10738 RFO step: Lambda0=4.883860646D-09 Lambda=-7.68668388D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00081908 RMS(Int)= 0.00000127 Iteration 2 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000087 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86334 -0.00001 0.00000 -0.00029 -0.00029 2.86305 R2 2.94449 0.00000 0.00000 0.00003 0.00003 2.94451 R3 2.07657 0.00000 0.00000 0.00005 0.00005 2.07662 R4 2.07022 0.00001 0.00000 0.00010 0.00010 2.07031 R5 4.37160 0.00000 0.00000 0.00602 0.00602 4.37762 R6 2.05806 0.00000 0.00000 -0.00002 -0.00002 2.05803 R7 2.62058 -0.00003 0.00000 -0.00041 -0.00040 2.62018 R8 2.86296 0.00001 0.00000 0.00028 0.00028 2.86324 R9 4.37996 -0.00002 0.00000 -0.00622 -0.00622 4.37374 R10 2.05803 0.00000 0.00000 0.00003 0.00003 2.05805 R11 2.62006 0.00004 0.00000 0.00041 0.00041 2.62047 R12 2.07032 0.00000 0.00000 -0.00006 -0.00006 2.07026 R13 2.07664 -0.00001 0.00000 -0.00006 -0.00006 2.07658 R14 4.44511 0.00000 0.00000 0.00070 0.00070 4.44581 R15 2.03585 -0.00001 0.00000 -0.00016 -0.00016 2.03569 R16 2.62522 0.00000 0.00000 0.00001 0.00001 2.62523 R17 2.63268 -0.00003 0.00000 -0.00072 -0.00072 2.63197 R18 2.03564 0.00001 0.00000 0.00016 0.00016 2.03580 R19 2.63177 -0.00001 0.00000 0.00067 0.00067 2.63244 R20 2.05661 0.00000 0.00000 -0.00004 -0.00004 2.05657 R21 2.66029 -0.00001 0.00000 -0.00002 -0.00002 2.66027 R22 2.05656 0.00000 0.00000 0.00004 0.00004 2.05660 R23 2.69182 -0.00005 0.00000 0.00013 0.00013 2.69194 R24 2.69211 -0.00004 0.00000 -0.00029 -0.00030 2.69181 R25 2.07494 0.00000 0.00000 0.00002 0.00002 2.07496 R26 2.07613 0.00000 0.00000 0.00001 0.00001 2.07614 R27 4.44536 -0.00001 0.00000 0.00092 0.00092 4.44628 A1 1.96759 0.00000 0.00000 -0.00009 -0.00009 1.96750 A2 1.87923 0.00000 0.00000 0.00020 0.00020 1.87943 A3 1.91114 0.00000 0.00000 0.00006 0.00006 1.91119 A4 1.90732 0.00000 0.00000 -0.00007 -0.00007 1.90725 A5 1.94884 0.00000 0.00000 0.00005 0.00005 1.94889 A6 1.84434 0.00000 0.00000 -0.00015 -0.00015 1.84419 A7 1.63681 0.00000 0.00000 -0.00124 -0.00124 1.63557 A8 2.01621 0.00000 0.00000 0.00033 0.00033 2.01654 A9 2.09823 0.00001 0.00000 0.00066 0.00066 2.09889 A10 1.73935 -0.00001 0.00000 -0.00025 -0.00025 1.73910 A11 1.72819 0.00000 0.00000 -0.00127 -0.00127 1.72692 A12 2.08070 0.00000 0.00000 0.00024 0.00024 2.08094 A13 1.63497 0.00000 0.00000 0.00130 0.00130 1.63628 A14 2.01662 0.00000 0.00000 -0.00028 -0.00028 2.01633 A15 2.09912 0.00000 0.00000 -0.00060 -0.00060 2.09853 A16 1.73924 0.00001 0.00000 0.00007 0.00007 1.73930 A17 1.72651 0.00000 0.00000 0.00122 0.00122 1.72773 A18 2.08101 0.00000 0.00000 -0.00027 -0.00027 2.08075 A19 1.96748 0.00000 0.00000 0.00005 0.00005 1.96753 A20 1.94890 0.00000 0.00000 -0.00001 -0.00001 1.94888 A21 1.90726 0.00000 0.00000 0.00003 0.00003 1.90729 A22 1.91113 -0.00001 0.00000 -0.00004 -0.00003 1.91110 A23 1.87955 0.00000 0.00000 -0.00018 -0.00018 1.87937 A24 1.84414 0.00000 0.00000 0.00015 0.00015 1.84429 A25 2.15629 -0.00001 0.00000 -0.00021 -0.00021 2.15609 A26 1.54557 -0.00001 0.00000 -0.00220 -0.00220 1.54337 A27 1.86525 -0.00001 0.00000 -0.00141 -0.00141 1.86384 A28 1.86576 0.00000 0.00000 -0.00038 -0.00038 1.86538 A29 2.21771 0.00001 0.00000 0.00114 0.00114 2.21885 A30 1.99411 0.00000 0.00000 0.00068 0.00067 1.99478 A31 1.90188 0.00000 0.00000 0.00070 0.00070 1.90258 A32 1.86337 0.00001 0.00000 0.00141 0.00141 1.86478 A33 1.54276 0.00000 0.00000 0.00202 0.00202 1.54479 A34 1.86528 0.00002 0.00000 0.00043 0.00043 1.86570 A35 2.21913 0.00000 0.00000 -0.00097 -0.00098 2.21815 A36 1.90280 -0.00002 0.00000 -0.00073 -0.00073 1.90207 A37 1.99501 0.00001 0.00000 -0.00070 -0.00070 1.99431 A38 2.09925 0.00001 0.00000 0.00020 0.00020 2.09945 A39 2.06772 -0.00002 0.00000 -0.00048 -0.00048 2.06724 A40 2.09049 0.00001 0.00000 0.00008 0.00008 2.09057 A41 2.06710 0.00002 0.00000 0.00045 0.00045 2.06755 A42 2.09952 -0.00001 0.00000 -0.00020 -0.00020 2.09932 A43 2.09058 -0.00001 0.00000 -0.00006 -0.00006 2.09052 A44 1.86558 0.00000 0.00000 -0.00010 -0.00010 1.86547 A45 1.86540 0.00001 0.00000 0.00017 0.00017 1.86557 A46 1.87434 0.00001 0.00000 0.00002 0.00002 1.87437 A47 1.91627 -0.00001 0.00000 -0.00017 -0.00017 1.91609 A48 1.91804 0.00000 0.00000 -0.00023 -0.00023 1.91781 A49 1.91604 0.00000 0.00000 0.00016 0.00016 1.91620 A50 1.91775 0.00000 0.00000 0.00021 0.00021 1.91796 A51 1.92087 0.00000 0.00000 0.00001 0.00001 1.92088 A52 1.82291 0.00000 0.00000 0.00005 0.00005 1.82296 A53 1.05439 0.00001 0.00000 -0.00018 -0.00018 1.05420 A54 1.82334 0.00000 0.00000 -0.00038 -0.00038 1.82297 A55 2.15579 0.00000 0.00000 0.00025 0.00025 2.15604 D1 -1.22178 0.00000 0.00000 -0.00033 -0.00033 -1.22211 D2 -3.01220 0.00001 0.00000 0.00052 0.00052 -3.01168 D3 0.57114 0.00000 0.00000 -0.00245 -0.00245 0.56869 D4 2.95630 0.00000 0.00000 -0.00033 -0.00033 2.95597 D5 1.16588 0.00001 0.00000 0.00053 0.00053 1.16640 D6 -1.53397 0.00000 0.00000 -0.00244 -0.00244 -1.53642 D7 0.95909 0.00000 0.00000 -0.00029 -0.00029 0.95881 D8 -0.83133 0.00001 0.00000 0.00057 0.00057 -0.83076 D9 2.75201 0.00000 0.00000 -0.00240 -0.00240 2.74960 D10 -0.00193 0.00000 0.00000 0.00258 0.00258 0.00065 D11 2.15819 -0.00001 0.00000 0.00256 0.00256 2.16075 D12 -2.09117 0.00000 0.00000 0.00275 0.00275 -2.08842 D13 2.08703 0.00000 0.00000 0.00272 0.00272 2.08975 D14 -2.03604 0.00000 0.00000 0.00271 0.00271 -2.03333 D15 -0.00222 0.00000 0.00000 0.00290 0.00290 0.00068 D16 -2.16209 0.00000 0.00000 0.00253 0.00253 -2.15956 D17 -0.00197 0.00000 0.00000 0.00251 0.00251 0.00054 D18 2.03185 0.00000 0.00000 0.00270 0.00270 2.03455 D19 -1.76905 0.00000 0.00000 -0.00178 -0.00178 -1.77083 D20 0.42264 0.00000 0.00000 -0.00181 -0.00181 0.42083 D21 2.49460 0.00000 0.00000 -0.00196 -0.00196 2.49264 D22 -2.90822 0.00001 0.00000 0.00050 0.00050 -2.90772 D23 1.13239 0.00001 0.00000 0.00038 0.00038 1.13277 D24 -0.90200 0.00001 0.00000 0.00046 0.00046 -0.90155 D25 -0.87152 0.00001 0.00000 0.00052 0.00052 -0.87100 D26 -3.11410 0.00001 0.00000 0.00040 0.00040 -3.11370 D27 1.13470 0.00000 0.00000 0.00048 0.00048 1.13517 D28 1.25589 0.00000 0.00000 0.00032 0.00032 1.25621 D29 -0.98669 0.00000 0.00000 0.00020 0.00020 -0.98649 D30 -3.02108 0.00000 0.00000 0.00028 0.00028 -3.02081 D31 -0.60237 0.00001 0.00000 0.00192 0.00192 -0.60045 D32 2.78262 0.00000 0.00000 0.00105 0.00105 2.78367 D33 1.13899 0.00001 0.00000 -0.00017 -0.00017 1.13882 D34 -1.75920 0.00000 0.00000 -0.00103 -0.00103 -1.76024 D35 2.99709 0.00000 0.00000 -0.00119 -0.00119 2.99590 D36 0.09889 -0.00001 0.00000 -0.00206 -0.00206 0.09684 D37 1.22245 0.00000 0.00000 -0.00035 -0.00035 1.22210 D38 -0.95841 0.00000 0.00000 -0.00034 -0.00034 -0.95875 D39 -2.95554 0.00000 0.00000 -0.00040 -0.00040 -2.95594 D40 3.01189 0.00001 0.00000 0.00034 0.00034 3.01222 D41 0.83102 0.00001 0.00000 0.00034 0.00034 0.83137 D42 -1.16611 0.00001 0.00000 0.00028 0.00028 -1.16582 D43 -0.56754 0.00000 0.00000 -0.00246 -0.00246 -0.57001 D44 -2.74841 0.00000 0.00000 -0.00246 -0.00246 -2.75086 D45 1.53765 0.00000 0.00000 -0.00252 -0.00252 1.53513 D46 -1.13297 0.00001 0.00000 0.00037 0.00037 -1.13261 D47 2.90753 0.00000 0.00000 0.00038 0.00038 2.90791 D48 0.90132 -0.00001 0.00000 0.00042 0.00042 0.90174 D49 3.11353 0.00000 0.00000 0.00035 0.00035 3.11388 D50 0.87084 0.00000 0.00000 0.00037 0.00037 0.87121 D51 -1.13537 -0.00001 0.00000 0.00041 0.00041 -1.13496 D52 0.98632 0.00000 0.00000 0.00025 0.00025 0.98657 D53 -1.25636 0.00000 0.00000 0.00027 0.00027 -1.25609 D54 3.02061 -0.00001 0.00000 0.00031 0.00031 3.02092 D55 -2.78407 0.00000 0.00000 0.00105 0.00104 -2.78303 D56 0.59976 0.00000 0.00000 0.00193 0.00193 0.60169 D57 1.76074 0.00000 0.00000 -0.00110 -0.00110 1.75964 D58 -1.13862 0.00001 0.00000 -0.00022 -0.00022 -1.13884 D59 -0.09627 -0.00001 0.00000 -0.00186 -0.00186 -0.09813 D60 -2.99563 0.00000 0.00000 -0.00098 -0.00098 -2.99660 D61 -0.41964 0.00001 0.00000 -0.00212 -0.00212 -0.42176 D62 1.77195 0.00000 0.00000 -0.00209 -0.00209 1.76986 D63 -2.49144 0.00000 0.00000 -0.00224 -0.00224 -2.49368 D64 -1.26731 0.00000 0.00000 0.00152 0.00151 -1.26580 D65 0.45451 0.00000 0.00000 0.00102 0.00102 0.45553 D66 0.00010 0.00000 0.00000 -0.00011 -0.00011 -0.00001 D67 1.76355 0.00001 0.00000 0.00332 0.00332 1.76687 D68 -2.00909 -0.00001 0.00000 -0.00098 -0.00098 -2.01007 D69 -1.76802 0.00001 0.00000 0.00347 0.00348 -1.76454 D70 -0.00456 0.00003 0.00000 0.00690 0.00690 0.00234 D71 2.50598 0.00000 0.00000 0.00260 0.00261 2.50859 D72 2.01037 0.00000 0.00000 -0.00094 -0.00094 2.00943 D73 -2.50935 0.00001 0.00000 0.00249 0.00248 -2.50687 D74 0.00119 -0.00001 0.00000 -0.00181 -0.00181 -0.00062 D75 1.91091 0.00001 0.00000 0.00011 0.00011 1.91101 D76 -2.69330 0.00000 0.00000 -0.00237 -0.00237 -2.69567 D77 -0.09904 0.00001 0.00000 0.00161 0.00161 -0.09743 D78 -1.91081 0.00000 0.00000 -0.00022 -0.00022 -1.91103 D79 0.09715 0.00001 0.00000 0.00128 0.00128 0.09843 D80 2.69654 -0.00001 0.00000 -0.00251 -0.00251 2.69403 D81 0.00115 -0.00001 0.00000 -0.00178 -0.00178 -0.00063 D82 2.90062 -0.00001 0.00000 -0.00094 -0.00094 2.89969 D83 -2.89946 -0.00001 0.00000 -0.00092 -0.00092 -2.90037 D84 0.00002 0.00000 0.00000 -0.00007 -0.00007 -0.00006 D85 0.15741 -0.00001 0.00000 -0.00081 -0.00081 0.15660 D86 2.23989 -0.00001 0.00000 -0.00070 -0.00070 2.23919 D87 -1.92811 -0.00001 0.00000 -0.00095 -0.00095 -1.92907 D88 -0.15669 0.00000 0.00000 -0.00030 -0.00030 -0.15698 D89 -2.23931 0.00000 0.00000 -0.00019 -0.00019 -2.23950 D90 1.92902 0.00000 0.00000 -0.00044 -0.00044 1.92859 D91 1.57572 0.00000 0.00000 -0.00005 -0.00005 1.57567 D92 0.48304 0.00000 0.00000 0.00020 0.00020 0.48324 D93 -0.48310 -0.00001 0.00000 -0.00007 -0.00007 -0.48317 D94 -1.57578 -0.00001 0.00000 0.00018 0.00018 -1.57560 D95 -2.59506 0.00000 0.00000 -0.00041 -0.00041 -2.59546 D96 2.59545 -0.00001 0.00000 -0.00016 -0.00016 2.59529 D97 -0.45584 0.00000 0.00000 0.00074 0.00074 -0.45510 D98 1.26525 0.00000 0.00000 0.00097 0.00097 1.26622 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.003299 0.001800 NO RMS Displacement 0.000819 0.001200 YES Predicted change in Energy=-3.818934D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.138212 -0.472497 0.006203 2 6 0 -1.691383 -1.056796 -1.318316 3 6 0 -1.693083 1.672236 -1.316717 4 6 0 -2.138706 1.085672 0.007323 5 1 0 -1.448561 -0.835627 0.780866 6 1 0 -3.121550 1.489578 0.273909 7 6 0 -3.608454 -0.386062 -2.432453 8 1 0 -3.327874 -1.035523 -3.244808 9 6 0 -3.608170 1.003149 -2.430986 10 1 0 -3.329065 1.653648 -3.243098 11 1 0 -1.795623 2.752474 -1.409747 12 1 0 -1.793582 -2.136878 -1.413397 13 6 0 -0.750356 1.012637 -2.090738 14 1 0 -0.185177 1.553919 -2.847023 15 6 0 -0.749865 -0.395116 -2.091759 16 1 0 -0.184328 -0.934865 -2.848892 17 8 0 -4.691299 -0.840299 -1.683492 18 8 0 -4.691683 1.455659 -1.681477 19 6 0 -5.300577 0.307109 -1.099131 20 1 0 -6.377079 0.307058 -1.315445 21 1 0 -5.134464 0.306095 -0.013115 22 1 0 -1.448782 1.448163 0.782012 23 1 0 -3.120969 -0.877424 0.271683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515062 0.000000 3 C 2.558932 2.729033 0.000000 4 C 1.558170 2.558825 1.515163 0.000000 5 H 1.098902 2.124722 3.278569 2.183130 0.000000 6 H 2.210963 3.326347 2.145687 1.095532 2.909033 7 C 2.848881 2.316538 3.024913 3.206036 3.897777 8 H 3.507331 2.527831 3.704326 4.060782 4.447227 9 C 3.205963 3.025803 2.314483 2.848067 4.284974 10 H 4.061598 3.705846 2.527395 3.507818 5.091667 11 H 3.538745 3.811793 1.089075 2.214502 4.218258 12 H 2.214542 1.089065 3.811666 3.538698 2.574312 13 C 2.920433 2.400984 1.386692 2.516885 3.485639 14 H 4.007693 3.379561 2.151654 3.490389 4.524118 15 C 2.516931 1.386539 2.400895 2.920233 2.989013 16 H 3.490417 2.151452 3.379479 4.007509 3.844903 17 O 3.083602 3.029806 3.928951 3.617175 4.072890 18 O 3.617494 3.930155 3.028458 3.083282 4.672362 19 C 3.439491 3.864526 3.863279 3.439161 4.436019 20 H 4.508043 4.880149 4.878886 4.507744 5.476362 21 H 3.095820 3.926299 3.925407 3.095597 3.939520 22 H 2.183147 3.277965 2.124748 1.098880 2.283790 23 H 1.095563 2.145691 3.326055 2.210990 1.748703 6 7 8 9 10 6 H 0.000000 7 C 3.328588 0.000000 8 H 4.335906 1.077241 0.000000 9 C 2.791034 1.389212 2.212930 0.000000 10 H 3.526942 2.212605 2.689172 1.077300 0.000000 11 H 2.487506 3.765991 4.479304 2.718160 2.630596 12 H 4.214462 2.719852 2.630799 3.766695 4.480358 13 C 3.382542 3.200290 3.488616 2.878014 2.896303 14 H 4.285632 3.956541 4.091453 3.491893 3.170308 15 C 3.843612 2.878834 2.895820 3.200021 3.489311 16 H 4.925148 3.492742 3.169978 3.956418 4.092086 17 O 3.424013 1.392777 2.082006 2.264998 3.241578 18 O 2.507988 2.264793 3.241908 1.393029 2.081967 19 C 2.834014 2.263075 3.209073 2.263305 3.208835 20 H 3.810888 3.064866 3.850015 3.065261 3.849615 21 H 2.352624 2.942954 3.937962 2.943052 3.938039 22 H 1.748724 4.285014 5.090674 3.896710 4.447381 23 H 2.367004 2.791313 3.526119 3.328414 4.336279 11 12 13 14 15 11 H 0.000000 12 H 4.889354 0.000000 13 C 2.140879 3.386231 0.000000 14 H 2.468973 4.273667 1.088292 0.000000 15 C 3.386159 2.140854 1.407754 2.165187 0.000000 16 H 4.273626 2.468842 2.165167 2.488785 1.088306 17 O 4.622542 3.186038 4.373815 5.233662 3.987452 18 O 3.184765 4.623547 3.987208 4.655830 4.373972 19 C 4.284973 4.286123 4.710156 5.547700 4.710351 20 H 5.194101 5.195273 5.723542 6.499233 5.723744 21 H 4.368433 4.369256 4.902665 5.838110 4.902771 22 H 2.573972 4.217965 2.988340 3.844187 3.484928 23 H 4.214251 2.487504 3.843589 4.925102 3.382398 16 17 18 19 20 16 H 0.000000 17 O 4.656167 0.000000 18 O 5.233901 2.295959 0.000000 19 C 5.547987 1.424514 1.424446 0.000000 20 H 6.499538 2.072134 2.072154 1.098020 0.000000 21 H 5.838275 2.073830 2.073881 1.098647 1.800043 22 H 4.523398 4.672225 4.072498 4.435879 5.476272 23 H 4.285458 2.507992 3.424216 2.834244 3.811066 21 22 23 21 H 0.000000 22 H 3.939644 0.000000 23 H 2.352868 2.909468 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 0.793014 -0.780101 1.416252 2 6 0 1.194865 -1.364552 0.077467 3 6 0 1.193252 1.364480 0.078824 4 6 0 0.792577 0.778068 1.417218 5 1 0 1.508421 -1.143157 2.167230 6 1 0 -0.180701 1.182018 1.716790 7 6 0 -0.758720 -0.693909 -0.971386 8 1 0 -0.505733 -1.343463 -1.792680 9 6 0 -0.758370 0.695302 -0.970082 10 1 0 -0.506833 1.345709 -1.791225 11 1 0 1.087643 2.444710 -0.010810 12 1 0 1.089501 -2.444643 -0.013991 13 6 0 2.109303 0.704782 -0.726511 14 1 0 2.648633 1.245973 -1.501505 15 6 0 2.109742 -0.702971 -0.727394 16 1 0 2.649388 -1.242811 -1.503129 17 8 0 -1.815668 -1.148048 -0.186244 18 8 0 -1.815956 1.147911 -0.184469 19 6 0 -2.404855 -0.000566 0.418227 20 1 0 -3.488047 -0.000624 0.238380 21 1 0 -2.202172 -0.001464 1.498016 22 1 0 1.508266 1.140633 2.168133 23 1 0 -0.180224 -1.184984 1.714804 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100959 1.0126367 0.9485728 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 650.5174678614 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= 1.05D-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 -0.001183 -0.000004 -0.000280 Ang= -0.14 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668864 A.U. after 8 cycles NFock= 8 Conv=0.48D-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 0.000004999 0.000001789 0.000026712 2 6 -0.000055283 -0.000010864 -0.000009190 3 6 0.000029620 -0.000014582 0.000006836 4 6 0.000002016 0.000005366 -0.000004332 5 1 -0.000005892 0.000001949 0.000001400 6 1 -0.000014490 0.000003443 -0.000008030 7 6 0.000067989 -0.000026432 0.000028264 8 1 -0.000016662 -0.000000634 -0.000015686 9 6 -0.000056974 0.000016149 -0.000012487 10 1 0.000011160 -0.000001452 0.000009522 11 1 -0.000008444 -0.000001673 -0.000007001 12 1 0.000016054 -0.000002836 0.000005817 13 6 -0.000032109 -0.000002590 0.000010275 14 1 -0.000001869 0.000000443 -0.000002590 15 6 0.000039700 0.000015122 -0.000013439 16 1 0.000001068 0.000001939 0.000000870 17 8 -0.000019105 0.000028382 0.000000385 18 8 0.000005097 -0.000022527 0.000014498 19 6 0.000023037 0.000005684 -0.000014642 20 1 0.000000130 0.000004786 -0.000000530 21 1 0.000012848 0.000000821 0.000004088 22 1 -0.000000440 -0.000000168 0.000001432 23 1 -0.000002451 -0.000002116 -0.000022175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067989 RMS 0.000018261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028903 RMS 0.000005535 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 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03894 0.00102 0.00109 0.00219 0.00479 Eigenvalues --- 0.00520 0.01369 0.01408 0.01470 0.01492 Eigenvalues --- 0.01791 0.01988 0.02301 0.02351 0.02528 Eigenvalues --- 0.02900 0.03115 0.03311 0.03337 0.03731 Eigenvalues --- 0.04110 0.04285 0.04725 0.04992 0.05274 Eigenvalues --- 0.05288 0.05447 0.05458 0.06146 0.06462 Eigenvalues --- 0.08225 0.08329 0.08877 0.09343 0.11188 Eigenvalues --- 0.11770 0.12156 0.12718 0.15486 0.16204 Eigenvalues --- 0.16908 0.18902 0.23029 0.23913 0.25531 Eigenvalues --- 0.26020 0.27568 0.28227 0.29805 0.30385 Eigenvalues --- 0.30981 0.32067 0.33292 0.33989 0.35162 Eigenvalues --- 0.35184 0.36041 0.36145 0.38809 0.38926 Eigenvalues --- 0.40740 0.40981 0.43197 Eigenvectors required to have negative eigenvalues: R5 R9 D71 D73 D76 1 -0.56531 -0.56454 -0.17185 0.17118 0.15006 D80 R16 D69 D67 D31 1 -0.14957 0.13121 -0.11598 0.11527 -0.10621 RFO step: Lambda0=5.453357665D-09 Lambda=-2.62147205D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00055289 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86305 0.00001 0.00000 0.00011 0.00011 2.86316 R2 2.94451 0.00000 0.00000 0.00001 0.00001 2.94453 R3 2.07662 0.00000 0.00000 -0.00003 -0.00003 2.07659 R4 2.07031 0.00000 0.00000 -0.00003 -0.00003 2.07028 R5 4.37762 -0.00001 0.00000 -0.00180 -0.00180 4.37582 R6 2.05803 0.00000 0.00000 0.00001 0.00001 2.05804 R7 2.62018 0.00003 0.00000 0.00012 0.00012 2.62030 R8 2.86324 -0.00001 0.00000 -0.00008 -0.00008 2.86316 R9 4.37374 0.00000 0.00000 0.00221 0.00221 4.37595 R10 2.05805 0.00000 0.00000 -0.00001 -0.00001 2.05804 R11 2.62047 -0.00002 0.00000 -0.00016 -0.00016 2.62030 R12 2.07026 0.00000 0.00000 0.00003 0.00003 2.07028 R13 2.07658 0.00000 0.00000 0.00001 0.00001 2.07659 R14 4.44581 -0.00001 0.00000 -0.00426 -0.00426 4.44155 R15 2.03569 0.00001 0.00000 0.00006 0.00006 2.03575 R16 2.62523 0.00001 0.00000 0.00001 0.00001 2.62524 R17 2.63197 0.00000 0.00000 0.00023 0.00023 2.63219 R18 2.03580 -0.00001 0.00000 -0.00005 -0.00005 2.03575 R19 2.63244 -0.00001 0.00000 -0.00025 -0.00025 2.63220 R20 2.05657 0.00000 0.00000 0.00001 0.00001 2.05659 R21 2.66027 -0.00001 0.00000 0.00000 0.00000 2.66027 R22 2.05660 0.00000 0.00000 -0.00001 -0.00001 2.05659 R23 2.69194 -0.00001 0.00000 -0.00015 -0.00015 2.69179 R24 2.69181 -0.00002 0.00000 -0.00002 -0.00002 2.69179 R25 2.07496 0.00000 0.00000 -0.00004 -0.00004 2.07492 R26 2.07614 0.00000 0.00000 0.00004 0.00004 2.07618 R27 4.44628 0.00000 0.00000 -0.00463 -0.00463 4.44165 A1 1.96750 0.00000 0.00000 0.00002 0.00002 1.96752 A2 1.87943 0.00000 0.00000 0.00003 0.00003 1.87946 A3 1.91119 0.00000 0.00000 -0.00019 -0.00019 1.91101 A4 1.90725 0.00000 0.00000 0.00003 0.00003 1.90728 A5 1.94889 0.00000 0.00000 0.00003 0.00003 1.94891 A6 1.84419 0.00000 0.00000 0.00008 0.00008 1.84427 A7 1.63557 0.00000 0.00000 0.00021 0.00021 1.63579 A8 2.01654 0.00000 0.00000 -0.00011 -0.00011 2.01643 A9 2.09889 0.00000 0.00000 -0.00013 -0.00013 2.09876 A10 1.73910 0.00001 0.00000 0.00016 0.00016 1.73925 A11 1.72692 0.00000 0.00000 0.00045 0.00045 1.72737 A12 2.08094 0.00000 0.00000 -0.00012 -0.00012 2.08082 A13 1.63628 0.00000 0.00000 -0.00055 -0.00055 1.63573 A14 2.01633 0.00000 0.00000 0.00009 0.00009 2.01643 A15 2.09853 0.00001 0.00000 0.00026 0.00025 2.09878 A16 1.73930 -0.00001 0.00000 -0.00001 -0.00001 1.73929 A17 1.72773 0.00000 0.00000 -0.00038 -0.00038 1.72735 A18 2.08075 0.00000 0.00000 0.00007 0.00007 2.08082 A19 1.96753 0.00000 0.00000 -0.00001 -0.00001 1.96752 A20 1.94888 0.00000 0.00000 0.00004 0.00004 1.94892 A21 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A22 1.91110 0.00000 0.00000 -0.00011 -0.00011 1.91099 A23 1.87937 0.00000 0.00000 0.00011 0.00011 1.87947 A24 1.84429 0.00000 0.00000 -0.00001 -0.00001 1.84427 A25 2.15609 0.00000 0.00000 -0.00029 -0.00029 2.15579 A26 1.54337 0.00000 0.00000 0.00081 0.00081 1.54418 A27 1.86384 0.00000 0.00000 0.00047 0.00047 1.86430 A28 1.86538 0.00001 0.00000 0.00013 0.00013 1.86552 A29 2.21885 0.00000 0.00000 -0.00033 -0.00033 2.21852 A30 1.99478 0.00001 0.00000 -0.00025 -0.00025 1.99453 A31 1.90258 -0.00001 0.00000 -0.00030 -0.00030 1.90228 A32 1.86478 -0.00001 0.00000 -0.00049 -0.00049 1.86429 A33 1.54479 0.00000 0.00000 -0.00063 -0.00063 1.54416 A34 1.86570 0.00000 0.00000 -0.00017 -0.00017 1.86553 A35 2.21815 0.00000 0.00000 0.00038 0.00038 2.21853 A36 1.90207 0.00000 0.00000 0.00021 0.00021 1.90228 A37 1.99431 0.00000 0.00000 0.00022 0.00022 1.99453 A38 2.09945 -0.00001 0.00000 -0.00007 -0.00007 2.09938 A39 2.06724 0.00001 0.00000 0.00017 0.00017 2.06741 A40 2.09057 -0.00001 0.00000 -0.00003 -0.00003 2.09054 A41 2.06755 -0.00001 0.00000 -0.00014 -0.00014 2.06741 A42 2.09932 0.00001 0.00000 0.00006 0.00006 2.09939 A43 2.09052 0.00000 0.00000 0.00002 0.00002 2.09054 A44 1.86547 0.00000 0.00000 -0.00001 -0.00001 1.86546 A45 1.86557 0.00000 0.00000 -0.00011 -0.00011 1.86546 A46 1.87437 0.00000 0.00000 -0.00004 -0.00004 1.87432 A47 1.91609 0.00000 0.00000 0.00006 0.00006 1.91615 A48 1.91781 0.00000 0.00000 0.00008 0.00008 1.91789 A49 1.91620 0.00000 0.00000 -0.00005 -0.00005 1.91615 A50 1.91796 0.00000 0.00000 -0.00007 -0.00007 1.91789 A51 1.92088 0.00000 0.00000 0.00003 0.00003 1.92091 A52 1.82296 0.00000 0.00000 0.00079 0.00078 1.82375 A53 1.05420 0.00000 0.00000 0.00120 0.00120 1.05540 A54 1.82297 0.00000 0.00000 0.00083 0.00083 1.82380 A55 2.15604 0.00000 0.00000 -0.00030 -0.00030 2.15574 D1 -1.22211 0.00000 0.00000 -0.00005 -0.00005 -1.22216 D2 -3.01168 -0.00001 0.00000 -0.00032 -0.00032 -3.01199 D3 0.56869 0.00000 0.00000 0.00058 0.00058 0.56927 D4 2.95597 0.00000 0.00000 -0.00013 -0.00013 2.95584 D5 1.16640 -0.00001 0.00000 -0.00039 -0.00039 1.16601 D6 -1.53642 0.00000 0.00000 0.00050 0.00050 -1.53591 D7 0.95881 0.00000 0.00000 -0.00015 -0.00015 0.95866 D8 -0.83076 -0.00001 0.00000 -0.00041 -0.00041 -0.83117 D9 2.74960 0.00000 0.00000 0.00049 0.00049 2.75009 D10 0.00065 0.00000 0.00000 -0.00073 -0.00073 -0.00008 D11 2.16075 0.00000 0.00000 -0.00085 -0.00085 2.15990 D12 -2.08842 0.00000 0.00000 -0.00085 -0.00085 -2.08927 D13 2.08975 0.00000 0.00000 -0.00065 -0.00065 2.08910 D14 -2.03333 0.00000 0.00000 -0.00078 -0.00078 -2.03411 D15 0.00068 0.00000 0.00000 -0.00078 -0.00078 -0.00010 D16 -2.15956 0.00000 0.00000 -0.00052 -0.00052 -2.16008 D17 0.00054 0.00000 0.00000 -0.00064 -0.00064 -0.00010 D18 2.03455 0.00000 0.00000 -0.00064 -0.00064 2.03391 D19 -1.77083 0.00000 0.00000 -0.00036 -0.00036 -1.77119 D20 0.42083 -0.00001 0.00000 -0.00046 -0.00046 0.42037 D21 2.49264 -0.00001 0.00000 -0.00035 -0.00035 2.49229 D22 -2.90772 0.00000 0.00000 0.00000 0.00000 -2.90772 D23 1.13277 0.00000 0.00000 -0.00004 -0.00004 1.13273 D24 -0.90155 0.00001 0.00000 0.00001 0.00001 -0.90154 D25 -0.87100 0.00000 0.00000 -0.00004 -0.00004 -0.87105 D26 -3.11370 0.00000 0.00000 -0.00008 -0.00008 -3.11378 D27 1.13517 0.00001 0.00000 -0.00004 -0.00004 1.13514 D28 1.25621 0.00000 0.00000 0.00001 0.00001 1.25622 D29 -0.98649 0.00000 0.00000 -0.00003 -0.00003 -0.98652 D30 -3.02081 0.00001 0.00000 0.00002 0.00002 -3.02079 D31 -0.60045 0.00000 0.00000 -0.00049 -0.00049 -0.60094 D32 2.78367 0.00000 0.00000 -0.00023 -0.00023 2.78344 D33 1.13882 0.00000 0.00000 0.00001 0.00001 1.13884 D34 -1.76024 0.00000 0.00000 0.00027 0.00027 -1.75997 D35 2.99590 0.00000 0.00000 0.00044 0.00044 2.99634 D36 0.09684 0.00001 0.00000 0.00069 0.00069 0.09753 D37 1.22210 0.00000 0.00000 0.00013 0.00013 1.22223 D38 -0.95875 0.00000 0.00000 0.00017 0.00017 -0.95858 D39 -2.95594 0.00000 0.00000 0.00018 0.00018 -2.95576 D40 3.01222 0.00000 0.00000 -0.00015 -0.00015 3.01207 D41 0.83137 0.00000 0.00000 -0.00011 -0.00011 0.83126 D42 -1.16582 0.00000 0.00000 -0.00010 -0.00010 -1.16592 D43 -0.57001 0.00000 0.00000 0.00086 0.00086 -0.56915 D44 -2.75086 0.00000 0.00000 0.00090 0.00090 -2.74996 D45 1.53513 0.00000 0.00000 0.00091 0.00092 1.53605 D46 -1.13261 -0.00001 0.00000 -0.00016 -0.00016 -1.13276 D47 2.90791 0.00000 0.00000 -0.00023 -0.00023 2.90768 D48 0.90174 0.00000 0.00000 -0.00024 -0.00024 0.90150 D49 3.11388 0.00000 0.00000 -0.00013 -0.00013 3.11375 D50 0.87121 0.00000 0.00000 -0.00020 -0.00020 0.87102 D51 -1.13496 0.00000 0.00000 -0.00021 -0.00021 -1.13517 D52 0.98657 0.00000 0.00000 -0.00009 -0.00009 0.98649 D53 -1.25609 0.00000 0.00000 -0.00016 -0.00016 -1.25625 D54 3.02092 0.00000 0.00000 -0.00017 -0.00017 3.02075 D55 -2.78303 0.00000 0.00000 -0.00044 -0.00044 -2.78346 D56 0.60169 0.00000 0.00000 -0.00078 -0.00078 0.60091 D57 1.75964 0.00000 0.00000 0.00039 0.00039 1.76003 D58 -1.13884 0.00000 0.00000 0.00005 0.00005 -1.13879 D59 -0.09813 0.00000 0.00000 0.00062 0.00062 -0.09751 D60 -2.99660 0.00000 0.00000 0.00028 0.00028 -2.99632 D61 -0.42176 0.00000 0.00000 0.00153 0.00153 -0.42023 D62 1.76986 0.00000 0.00000 0.00146 0.00146 1.77131 D63 -2.49368 0.00000 0.00000 0.00152 0.00152 -2.49215 D64 -1.26580 0.00000 0.00000 -0.00192 -0.00192 -1.26772 D65 0.45553 0.00000 0.00000 -0.00116 -0.00116 0.45437 D66 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D67 1.76687 0.00000 0.00000 -0.00105 -0.00105 1.76582 D68 -2.01007 0.00000 0.00000 0.00038 0.00038 -2.00969 D69 -1.76454 -0.00001 0.00000 -0.00129 -0.00129 -1.76583 D70 0.00234 -0.00002 0.00000 -0.00236 -0.00236 -0.00002 D71 2.50859 -0.00001 0.00000 -0.00094 -0.00094 2.50765 D72 2.00943 0.00001 0.00000 0.00028 0.00028 2.00971 D73 -2.50687 0.00000 0.00000 -0.00079 -0.00079 -2.50766 D74 -0.00062 0.00001 0.00000 0.00063 0.00063 0.00001 D75 1.91101 0.00000 0.00000 -0.00086 -0.00086 1.91016 D76 -2.69567 0.00001 0.00000 0.00005 0.00005 -2.69562 D77 -0.09743 -0.00001 0.00000 -0.00133 -0.00133 -0.09876 D78 -1.91103 0.00000 0.00000 0.00088 0.00088 -1.91015 D79 0.09843 -0.00001 0.00000 0.00032 0.00032 0.09875 D80 2.69403 0.00000 0.00000 0.00160 0.00160 2.69563 D81 -0.00063 0.00001 0.00000 0.00062 0.00062 -0.00001 D82 2.89969 0.00000 0.00000 0.00038 0.00038 2.90006 D83 -2.90037 0.00000 0.00000 0.00029 0.00029 -2.90008 D84 -0.00006 0.00000 0.00000 0.00004 0.00004 -0.00001 D85 0.15660 0.00000 0.00000 0.00152 0.00152 0.15812 D86 2.23919 0.00000 0.00000 0.00146 0.00146 2.24064 D87 -1.92907 0.00000 0.00000 0.00158 0.00158 -1.92749 D88 -0.15698 0.00000 0.00000 -0.00113 -0.00113 -0.15811 D89 -2.23950 0.00000 0.00000 -0.00114 -0.00114 -2.24064 D90 1.92859 0.00000 0.00000 -0.00110 -0.00110 1.92749 D91 1.57567 0.00001 0.00000 0.00070 0.00070 1.57637 D92 0.48324 0.00000 0.00000 -0.00080 -0.00080 0.48243 D93 -0.48317 0.00000 0.00000 0.00075 0.00075 -0.48242 D94 -1.57560 0.00000 0.00000 -0.00076 -0.00076 -1.57636 D95 -2.59546 0.00001 0.00000 0.00084 0.00084 -2.59462 D96 2.59529 0.00000 0.00000 -0.00066 -0.00066 2.59463 D97 -0.45510 0.00000 0.00000 0.00068 0.00067 -0.45443 D98 1.26622 0.00000 0.00000 0.00135 0.00135 1.26757 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.003941 0.001800 NO RMS Displacement 0.000553 0.001200 YES Predicted change in Energy=-1.283457D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.138703 -0.472325 0.005992 2 6 0 -1.691970 -1.056608 -1.318633 3 6 0 -1.692576 1.672448 -1.316451 4 6 0 -2.139108 1.085852 0.007219 5 1 0 -1.449103 -0.835578 0.780621 6 1 0 -3.122139 1.489837 0.273051 7 6 0 -3.608153 -0.386280 -2.432556 8 1 0 -3.328169 -1.035561 -3.245302 9 6 0 -3.608502 1.002938 -2.431455 10 1 0 -3.328833 1.653657 -3.243159 11 1 0 -1.795088 2.752671 -1.409634 12 1 0 -1.794002 -2.136727 -1.413536 13 6 0 -0.750202 1.012623 -2.090553 14 1 0 -0.184810 1.553868 -2.846714 15 6 0 -0.749891 -0.395132 -2.091684 16 1 0 -0.184270 -0.934912 -2.848721 17 8 0 -4.691275 -0.840463 -1.683739 18 8 0 -4.691848 1.455386 -1.681910 19 6 0 -5.299898 0.306843 -1.098692 20 1 0 -6.376653 0.306745 -1.313643 21 1 0 -5.132378 0.306020 -0.012872 22 1 0 -1.449772 1.448244 0.782486 23 1 0 -3.121500 -0.877234 0.271287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515120 0.000000 3 C 2.558893 2.729057 0.000000 4 C 1.558177 2.558897 1.515120 0.000000 5 H 1.098887 2.124784 3.278290 2.183151 0.000000 6 H 2.211006 3.326143 2.145580 1.095546 2.909335 7 C 2.848368 2.315583 3.025473 3.205896 3.897162 8 H 3.507560 2.527774 3.705259 4.061176 4.447352 9 C 3.205909 3.025425 2.315653 2.848354 4.284924 10 H 4.061180 3.705220 2.527824 3.507536 5.091216 11 H 3.538738 3.811761 1.089070 2.214523 4.218110 12 H 2.214523 1.089070 3.811762 3.538737 2.574154 13 C 2.920360 2.400938 1.386605 2.516957 3.485391 14 H 4.007629 3.379519 2.151540 3.490452 4.523876 15 C 2.516943 1.386604 2.400942 2.920382 2.988817 16 H 3.490441 2.151542 3.379521 4.007651 3.844709 17 O 3.083235 3.029168 3.929608 3.617124 4.072441 18 O 3.617130 3.929549 3.029242 3.083211 4.672041 19 C 3.438107 3.863226 3.863297 3.438093 4.434587 20 H 4.506507 4.879038 4.879111 4.506492 5.474632 21 H 3.093261 3.924051 3.924115 3.093252 3.936927 22 H 2.183153 3.278361 2.124796 1.098887 2.283823 23 H 1.095547 2.145595 3.326201 2.211003 1.748733 6 7 8 9 10 6 H 0.000000 7 C 3.328113 0.000000 8 H 4.335769 1.077271 0.000000 9 C 2.790694 1.389219 2.212784 0.000000 10 H 3.526088 2.212790 2.689219 1.077271 0.000000 11 H 2.487417 3.766509 4.480036 2.719219 2.630973 12 H 4.214320 2.719119 2.630894 3.766440 4.479982 13 C 3.382373 3.200278 3.489185 2.878573 2.896336 14 H 4.285434 3.956638 4.092032 3.492510 3.170490 15 C 3.843519 2.878529 2.896291 3.200265 3.489179 16 H 4.925032 3.492444 3.170411 3.956607 4.092010 17 O 3.423670 1.392897 2.081970 2.264864 3.241708 18 O 2.507398 2.264862 3.241702 1.392898 2.081975 19 C 2.832629 2.263098 3.209002 2.263100 3.209009 20 H 3.809090 3.065427 3.850499 3.065428 3.850507 21 H 2.350369 2.942349 3.937463 2.942353 3.937468 22 H 1.748733 4.284926 5.091242 3.897156 4.447346 23 H 2.367072 2.790812 3.526213 3.328217 4.335865 11 12 13 14 15 11 H 0.000000 12 H 4.889400 0.000000 13 C 2.140842 3.386189 0.000000 14 H 2.468871 4.273639 1.088299 0.000000 15 C 3.386191 2.140843 1.407755 2.165176 0.000000 16 H 4.273637 2.468877 2.165176 2.488781 1.088299 17 O 4.623165 3.185514 4.373955 5.233886 3.987386 18 O 3.185640 4.623074 3.987430 4.656164 4.373940 19 C 4.285143 4.285028 4.709739 5.547502 4.709709 20 H 5.194469 5.194345 5.723530 6.499580 5.723497 21 H 4.367442 4.367336 4.900971 5.836628 4.900945 22 H 2.574134 4.218178 2.988899 3.844786 3.485502 23 H 4.214389 2.487408 3.843553 4.925072 3.382393 16 17 18 19 20 16 H 0.000000 17 O 4.656093 0.000000 18 O 5.233854 2.295850 0.000000 19 C 5.547450 1.424434 1.424436 0.000000 20 H 6.499521 2.072089 2.072092 1.098001 0.000000 21 H 5.836585 2.073835 2.073836 1.098667 1.800063 22 H 4.524002 4.672023 4.072389 4.434535 5.474572 23 H 4.285451 2.507523 3.423753 2.832719 3.809177 21 22 23 21 H 0.000000 22 H 3.936859 0.000000 23 H 2.350419 2.909270 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 0.792324 -0.779022 1.416731 2 6 0 1.194000 -1.364526 0.078288 3 6 0 1.194083 1.364531 0.078186 4 6 0 0.792312 0.779155 1.416657 5 1 0 1.507573 -1.141803 2.167971 6 1 0 -0.181104 1.183612 1.715148 7 6 0 -0.758508 -0.694643 -0.970946 8 1 0 -0.506239 -1.344674 -1.792123 9 6 0 -0.758506 0.694576 -0.971005 10 1 0 -0.506224 1.344545 -1.792228 11 1 0 1.088730 2.444702 -0.012398 12 1 0 1.088581 -2.444698 -0.012208 13 6 0 2.109666 0.703820 -0.726699 14 1 0 2.649358 1.244289 -1.501954 15 6 0 2.109621 -0.703935 -0.726651 16 1 0 2.649269 -1.244491 -1.501877 17 8 0 -1.815864 -1.147925 -0.185645 18 8 0 -1.815856 1.147925 -0.185734 19 6 0 -2.404151 0.000025 0.418626 20 1 0 -3.487542 0.000020 0.240110 21 1 0 -2.200109 0.000066 1.498180 22 1 0 1.507483 1.142020 2.167930 23 1 0 -0.181058 -1.183461 1.715361 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100705 1.0127401 0.9486781 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 650.5331599253 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= 1.05D-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 0.000377 0.000040 0.000091 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668996 A.U. after 7 cycles NFock= 7 Conv=0.95D-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 -0.000000114 0.000000020 0.000001915 2 6 -0.000000686 0.000001013 -0.000000337 3 6 0.000000824 -0.000002825 -0.000000173 4 6 0.000000081 0.000000628 0.000000658 5 1 -0.000000150 -0.000000400 0.000000746 6 1 -0.000000771 0.000001024 0.000000522 7 6 0.000003951 -0.000001521 -0.000000831 8 1 0.000000850 -0.000000255 0.000000054 9 6 0.000001300 0.000002052 -0.000001066 10 1 0.000001100 0.000000129 0.000000711 11 1 -0.000000473 -0.000000206 -0.000001829 12 1 0.000000202 0.000000050 -0.000001454 13 6 -0.000001214 0.000001339 0.000002447 14 1 -0.000000852 -0.000000169 -0.000000689 15 6 0.000000843 -0.000000584 0.000001676 16 1 -0.000000669 0.000000221 -0.000000484 17 8 -0.000002351 -0.000002272 0.000000573 18 8 -0.000001033 0.000002122 -0.000000026 19 6 -0.000002277 -0.000000042 -0.000000242 20 1 0.000000401 0.000000223 -0.000000203 21 1 0.000001555 0.000000096 -0.000001569 22 1 0.000000159 0.000000429 0.000000517 23 1 -0.000000673 -0.000001074 -0.000000917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003951 RMS 0.000001182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002549 RMS 0.000000588 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 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03856 0.00091 0.00105 0.00219 0.00480 Eigenvalues --- 0.00516 0.01369 0.01409 0.01473 0.01492 Eigenvalues --- 0.01786 0.01988 0.02301 0.02350 0.02528 Eigenvalues --- 0.02899 0.03115 0.03309 0.03337 0.03731 Eigenvalues --- 0.04110 0.04285 0.04725 0.04988 0.05274 Eigenvalues --- 0.05289 0.05447 0.05455 0.06141 0.06462 Eigenvalues --- 0.08225 0.08329 0.08879 0.09349 0.11188 Eigenvalues --- 0.11771 0.12156 0.12718 0.15486 0.16206 Eigenvalues --- 0.16908 0.18912 0.23053 0.23912 0.25531 Eigenvalues --- 0.26020 0.27571 0.28226 0.29805 0.30385 Eigenvalues --- 0.30981 0.32068 0.33296 0.33996 0.35162 Eigenvalues --- 0.35184 0.36041 0.36145 0.38809 0.38926 Eigenvalues --- 0.40741 0.40985 0.43197 Eigenvectors required to have negative eigenvalues: R5 R9 D71 D73 D76 1 -0.56534 -0.56491 -0.17140 0.17077 0.15009 D80 R16 D69 D67 D31 1 -0.14957 0.13088 -0.11640 0.11573 -0.10648 RFO step: Lambda0=3.062857953D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005895 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R2 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R3 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R4 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R5 4.37582 0.00000 0.00000 0.00006 0.00006 4.37588 R6 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R7 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R8 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R9 4.37595 0.00000 0.00000 -0.00006 -0.00006 4.37589 R10 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R11 2.62030 0.00000 0.00000 -0.00001 -0.00001 2.62030 R12 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R13 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R14 4.44155 0.00000 0.00000 -0.00034 -0.00034 4.44121 R15 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R16 2.62524 0.00000 0.00000 0.00000 0.00000 2.62525 R17 2.63219 0.00000 0.00000 0.00001 0.00001 2.63220 R18 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R19 2.63220 0.00000 0.00000 0.00001 0.00001 2.63220 R20 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R21 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R22 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R23 2.69179 0.00000 0.00000 0.00001 0.00001 2.69180 R24 2.69179 0.00000 0.00000 0.00000 0.00000 2.69180 R25 2.07492 0.00000 0.00000 -0.00001 -0.00001 2.07491 R26 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 R27 4.44165 0.00000 0.00000 -0.00047 -0.00047 4.44118 A1 1.96752 0.00000 0.00000 -0.00001 -0.00001 1.96752 A2 1.87946 0.00000 0.00000 0.00001 0.00001 1.87947 A3 1.91101 0.00000 0.00000 -0.00001 -0.00001 1.91100 A4 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A5 1.94891 0.00000 0.00000 0.00001 0.00001 1.94892 A6 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A7 1.63579 0.00000 0.00000 -0.00001 -0.00001 1.63578 A8 2.01643 0.00000 0.00000 0.00001 0.00001 2.01644 A9 2.09876 0.00000 0.00000 0.00001 0.00001 2.09877 A10 1.73925 0.00000 0.00000 -0.00001 -0.00001 1.73924 A11 1.72737 0.00000 0.00000 -0.00002 -0.00002 1.72735 A12 2.08082 0.00000 0.00000 -0.00001 -0.00001 2.08081 A13 1.63573 0.00000 0.00000 0.00005 0.00005 1.63578 A14 2.01643 0.00000 0.00000 0.00001 0.00001 2.01644 A15 2.09878 0.00000 0.00000 -0.00001 -0.00001 2.09877 A16 1.73929 0.00000 0.00000 -0.00004 -0.00004 1.73925 A17 1.72735 0.00000 0.00000 0.00000 0.00000 1.72735 A18 2.08082 0.00000 0.00000 0.00000 0.00000 2.08082 A19 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A20 1.94892 0.00000 0.00000 0.00000 0.00000 1.94892 A21 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A22 1.91099 0.00000 0.00000 0.00001 0.00001 1.91100 A23 1.87947 0.00000 0.00000 -0.00001 -0.00001 1.87946 A24 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A25 2.15579 0.00000 0.00000 -0.00011 -0.00011 2.15569 A26 1.54418 0.00000 0.00000 -0.00003 -0.00003 1.54414 A27 1.86430 0.00000 0.00000 -0.00001 -0.00001 1.86430 A28 1.86552 0.00000 0.00000 0.00004 0.00004 1.86556 A29 2.21852 0.00000 0.00000 0.00001 0.00001 2.21853 A30 1.99453 0.00000 0.00000 -0.00001 -0.00001 1.99452 A31 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A32 1.86429 0.00000 0.00000 0.00000 0.00000 1.86429 A33 1.54416 0.00000 0.00000 -0.00002 -0.00002 1.54414 A34 1.86553 0.00000 0.00000 0.00003 0.00003 1.86556 A35 2.21853 0.00000 0.00000 0.00000 0.00000 2.21853 A36 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A37 1.99453 0.00000 0.00000 -0.00001 -0.00001 1.99452 A38 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A39 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A40 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09054 A41 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A42 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A43 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09054 A44 1.86546 0.00000 0.00000 -0.00002 -0.00002 1.86544 A45 1.86546 0.00000 0.00000 -0.00002 -0.00002 1.86544 A46 1.87432 0.00000 0.00000 -0.00001 -0.00001 1.87432 A47 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A48 1.91789 0.00000 0.00000 -0.00001 -0.00001 1.91789 A49 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A50 1.91789 0.00000 0.00000 -0.00001 -0.00001 1.91789 A51 1.92091 0.00000 0.00000 0.00001 0.00001 1.92092 A52 1.82375 0.00000 0.00000 0.00021 0.00021 1.82395 A53 1.05540 0.00000 0.00000 0.00012 0.00012 1.05552 A54 1.82380 0.00000 0.00000 0.00016 0.00016 1.82395 A55 2.15574 0.00000 0.00000 -0.00004 -0.00004 2.15570 D1 -1.22216 0.00000 0.00000 -0.00003 -0.00003 -1.22219 D2 -3.01199 0.00000 0.00000 -0.00001 -0.00001 -3.01201 D3 0.56927 0.00000 0.00000 -0.00005 -0.00005 0.56921 D4 2.95584 0.00000 0.00000 -0.00003 -0.00003 2.95581 D5 1.16601 0.00000 0.00000 -0.00002 -0.00002 1.16600 D6 -1.53591 0.00000 0.00000 -0.00006 -0.00006 -1.53597 D7 0.95866 0.00000 0.00000 -0.00003 -0.00003 0.95863 D8 -0.83117 0.00000 0.00000 -0.00001 -0.00001 -0.83118 D9 2.75009 0.00000 0.00000 -0.00005 -0.00005 2.75004 D10 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D11 2.15990 0.00000 0.00000 0.00009 0.00009 2.16000 D12 -2.08927 0.00000 0.00000 0.00009 0.00009 -2.08918 D13 2.08910 0.00000 0.00000 0.00009 0.00009 2.08918 D14 -2.03411 0.00000 0.00000 0.00010 0.00010 -2.03401 D15 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00001 D16 -2.16008 0.00000 0.00000 0.00009 0.00009 -2.15999 D17 -0.00010 0.00000 0.00000 0.00011 0.00011 0.00000 D18 2.03391 0.00000 0.00000 0.00011 0.00011 2.03402 D19 -1.77119 0.00000 0.00000 -0.00005 -0.00005 -1.77125 D20 0.42037 0.00000 0.00000 -0.00006 -0.00006 0.42031 D21 2.49229 0.00000 0.00000 -0.00006 -0.00006 2.49223 D22 -2.90772 0.00000 0.00000 0.00001 0.00001 -2.90771 D23 1.13273 0.00000 0.00000 0.00001 0.00001 1.13274 D24 -0.90154 0.00000 0.00000 0.00000 0.00000 -0.90154 D25 -0.87105 0.00000 0.00000 0.00002 0.00002 -0.87103 D26 -3.11378 0.00000 0.00000 0.00002 0.00002 -3.11376 D27 1.13514 0.00000 0.00000 0.00001 0.00001 1.13514 D28 1.25622 0.00000 0.00000 0.00000 0.00000 1.25622 D29 -0.98652 0.00000 0.00000 0.00000 0.00000 -0.98652 D30 -3.02079 0.00000 0.00000 -0.00001 -0.00001 -3.02080 D31 -0.60094 0.00000 0.00000 0.00001 0.00001 -0.60093 D32 2.78344 0.00000 0.00000 0.00005 0.00005 2.78349 D33 1.13884 0.00000 0.00000 -0.00001 -0.00001 1.13883 D34 -1.75997 0.00000 0.00000 0.00003 0.00003 -1.75994 D35 2.99634 0.00000 0.00000 -0.00004 -0.00004 2.99630 D36 0.09753 0.00000 0.00000 0.00001 0.00001 0.09754 D37 1.22223 0.00000 0.00000 -0.00004 -0.00004 1.22219 D38 -0.95858 0.00000 0.00000 -0.00006 -0.00006 -0.95864 D39 -2.95576 0.00000 0.00000 -0.00006 -0.00006 -2.95582 D40 3.01207 0.00000 0.00000 -0.00007 -0.00007 3.01201 D41 0.83126 0.00000 0.00000 -0.00008 -0.00008 0.83118 D42 -1.16592 0.00000 0.00000 -0.00008 -0.00008 -1.16600 D43 -0.56915 0.00000 0.00000 -0.00007 -0.00007 -0.56922 D44 -2.74996 0.00000 0.00000 -0.00008 -0.00008 -2.75004 D45 1.53605 0.00000 0.00000 -0.00008 -0.00008 1.53596 D46 -1.13276 0.00000 0.00000 0.00002 0.00002 -1.13275 D47 2.90768 0.00000 0.00000 0.00002 0.00002 2.90771 D48 0.90150 0.00000 0.00000 0.00004 0.00004 0.90154 D49 3.11375 0.00000 0.00000 0.00000 0.00000 3.11376 D50 0.87102 0.00000 0.00000 0.00001 0.00001 0.87103 D51 -1.13517 0.00000 0.00000 0.00002 0.00002 -1.13514 D52 0.98649 0.00000 0.00000 0.00002 0.00002 0.98651 D53 -1.25625 0.00000 0.00000 0.00002 0.00002 -1.25622 D54 3.02075 0.00000 0.00000 0.00004 0.00004 3.02079 D55 -2.78346 0.00000 0.00000 -0.00003 -0.00003 -2.78349 D56 0.60091 0.00000 0.00000 0.00002 0.00002 0.60093 D57 1.76003 0.00000 0.00000 -0.00008 -0.00008 1.75994 D58 -1.13879 0.00000 0.00000 -0.00003 -0.00003 -1.13882 D59 -0.09751 0.00000 0.00000 -0.00003 -0.00003 -0.09754 D60 -2.99632 0.00000 0.00000 0.00002 0.00002 -2.99630 D61 -0.42023 0.00000 0.00000 -0.00008 -0.00008 -0.42031 D62 1.77131 0.00000 0.00000 -0.00007 -0.00007 1.77125 D63 -2.49215 0.00000 0.00000 -0.00007 -0.00007 -2.49223 D64 -1.26772 0.00000 0.00000 -0.00004 -0.00004 -1.26776 D65 0.45437 0.00000 0.00000 0.00005 0.00005 0.45442 D66 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D67 1.76582 0.00000 0.00000 -0.00003 -0.00003 1.76580 D68 -2.00969 0.00000 0.00000 -0.00005 -0.00005 -2.00974 D69 -1.76583 0.00000 0.00000 0.00004 0.00004 -1.76579 D70 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D71 2.50765 0.00000 0.00000 0.00000 0.00000 2.50765 D72 2.00971 0.00000 0.00000 0.00004 0.00004 2.00975 D73 -2.50766 0.00000 0.00000 0.00002 0.00002 -2.50764 D74 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D75 1.91016 0.00000 0.00000 -0.00013 -0.00013 1.91003 D76 -2.69562 0.00000 0.00000 -0.00015 -0.00015 -2.69577 D77 -0.09876 0.00000 0.00000 -0.00014 -0.00014 -0.09890 D78 -1.91015 0.00000 0.00000 0.00013 0.00013 -1.91003 D79 0.09875 0.00000 0.00000 0.00015 0.00015 0.09890 D80 2.69563 0.00000 0.00000 0.00014 0.00014 2.69577 D81 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D82 2.90006 0.00000 0.00000 -0.00004 -0.00004 2.90002 D83 -2.90008 0.00000 0.00000 0.00005 0.00005 -2.90003 D84 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D85 0.15812 0.00000 0.00000 0.00023 0.00023 0.15835 D86 2.24064 0.00000 0.00000 0.00023 0.00023 2.24088 D87 -1.92749 0.00000 0.00000 0.00025 0.00025 -1.92724 D88 -0.15811 0.00000 0.00000 -0.00024 -0.00024 -0.15835 D89 -2.24064 0.00000 0.00000 -0.00023 -0.00023 -2.24087 D90 1.92749 0.00000 0.00000 -0.00025 -0.00025 1.92724 D91 1.57637 0.00000 0.00000 0.00008 0.00008 1.57645 D92 0.48243 0.00000 0.00000 -0.00010 -0.00010 0.48233 D93 -0.48242 0.00000 0.00000 0.00009 0.00009 -0.48233 D94 -1.57636 0.00000 0.00000 -0.00009 -0.00009 -1.57645 D95 -2.59462 0.00000 0.00000 0.00009 0.00009 -2.59453 D96 2.59463 0.00000 0.00000 -0.00009 -0.00009 2.59453 D97 -0.45443 0.00000 0.00000 0.00001 0.00001 -0.45442 D98 1.26757 0.00000 0.00000 0.00018 0.00018 1.26776 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000459 0.001800 YES RMS Displacement 0.000059 0.001200 YES Predicted change in Energy=-1.004893D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5151 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5582 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0989 -DE/DX = 0.0 ! ! R4 R(1,23) 1.0955 -DE/DX = 0.0 ! ! R5 R(2,7) 2.3156 -DE/DX = 0.0 ! ! R6 R(2,12) 1.0891 -DE/DX = 0.0 ! ! R7 R(2,15) 1.3866 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5151 -DE/DX = 0.0 ! ! R9 R(3,9) 2.3157 -DE/DX = 0.0 ! ! R10 R(3,11) 1.0891 -DE/DX = 0.0 ! ! R11 R(3,13) 1.3866 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0955 -DE/DX = 0.0 ! ! R13 R(4,22) 1.0989 -DE/DX = 0.0 ! ! R14 R(6,21) 2.3504 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0773 -DE/DX = 0.0 ! ! R16 R(7,9) 1.3892 -DE/DX = 0.0 ! ! R17 R(7,17) 1.3929 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0773 -DE/DX = 0.0 ! ! R19 R(9,18) 1.3929 -DE/DX = 0.0 ! ! R20 R(13,14) 1.0883 -DE/DX = 0.0 ! ! R21 R(13,15) 1.4078 -DE/DX = 0.0 ! ! R22 R(15,16) 1.0883 -DE/DX = 0.0 ! ! R23 R(17,19) 1.4244 -DE/DX = 0.0 ! ! R24 R(18,19) 1.4244 -DE/DX = 0.0 ! ! R25 R(19,20) 1.098 -DE/DX = 0.0 ! ! R26 R(19,21) 1.0987 -DE/DX = 0.0 ! ! R27 R(21,23) 2.3504 -DE/DX = 0.0 ! ! A1 A(2,1,4) 112.7307 -DE/DX = 0.0 ! ! A2 A(2,1,5) 107.685 -DE/DX = 0.0 ! ! A3 A(2,1,23) 109.4927 -DE/DX = 0.0 ! ! A4 A(4,1,5) 109.2792 -DE/DX = 0.0 ! ! A5 A(4,1,23) 111.6646 -DE/DX = 0.0 ! ! A6 A(5,1,23) 105.6692 -DE/DX = 0.0 ! ! A7 A(1,2,7) 93.7236 -DE/DX = 0.0 ! ! A8 A(1,2,12) 115.5327 -DE/DX = 0.0 ! ! A9 A(1,2,15) 120.2502 -DE/DX = 0.0 ! ! A10 A(7,2,12) 99.6517 -DE/DX = 0.0 ! ! A11 A(7,2,15) 98.9709 -DE/DX = 0.0 ! ! A12 A(12,2,15) 119.2222 -DE/DX = 0.0 ! ! A13 A(4,3,9) 93.7202 -DE/DX = 0.0 ! ! A14 A(4,3,11) 115.5327 -DE/DX = 0.0 ! ! A15 A(4,3,13) 120.2513 -DE/DX = 0.0 ! ! A16 A(9,3,11) 99.6539 -DE/DX = 0.0 ! ! A17 A(9,3,13) 98.97 -DE/DX = 0.0 ! ! A18 A(11,3,13) 119.2221 -DE/DX = 0.0 ! ! A19 A(1,4,3) 112.7305 -DE/DX = 0.0 ! ! A20 A(1,4,6) 111.6649 -DE/DX = 0.0 ! ! A21 A(1,4,22) 109.2793 -DE/DX = 0.0 ! ! A22 A(3,4,6) 109.4917 -DE/DX = 0.0 ! ! A23 A(3,4,22) 107.6859 -DE/DX = 0.0 ! ! A24 A(6,4,22) 105.6692 -DE/DX = 0.0 ! ! A25 A(4,6,21) 123.5179 -DE/DX = 0.0 ! ! A26 A(2,7,8) 88.4748 -DE/DX = 0.0 ! ! A27 A(2,7,9) 106.8168 -DE/DX = 0.0 ! ! A28 A(2,7,17) 106.8863 -DE/DX = 0.0 ! ! A29 A(8,7,9) 127.1118 -DE/DX = 0.0 ! ! A30 A(8,7,17) 114.278 -DE/DX = 0.0 ! ! A31 A(9,7,17) 108.9928 -DE/DX = 0.0 ! ! A32 A(3,9,7) 106.8159 -DE/DX = 0.0 ! ! A33 A(3,9,10) 88.474 -DE/DX = 0.0 ! ! A34 A(3,9,18) 106.8869 -DE/DX = 0.0 ! ! A35 A(7,9,10) 127.1124 -DE/DX = 0.0 ! ! A36 A(7,9,18) 108.9926 -DE/DX = 0.0 ! ! A37 A(10,9,18) 114.2783 -DE/DX = 0.0 ! ! A38 A(3,13,14) 120.2858 -DE/DX = 0.0 ! ! A39 A(3,13,15) 118.4541 -DE/DX = 0.0 ! ! A40 A(14,13,15) 119.7792 -DE/DX = 0.0 ! ! A41 A(2,15,13) 118.4538 -DE/DX = 0.0 ! ! A42 A(2,15,16) 120.286 -DE/DX = 0.0 ! ! A43 A(13,15,16) 119.7792 -DE/DX = 0.0 ! ! A44 A(7,17,19) 106.8831 -DE/DX = 0.0 ! ! A45 A(9,18,19) 106.8831 -DE/DX = 0.0 ! ! A46 A(17,19,18) 107.3908 -DE/DX = 0.0 ! ! A47 A(17,19,20) 109.7872 -DE/DX = 0.0 ! ! A48 A(17,19,21) 109.8871 -DE/DX = 0.0 ! ! A49 A(18,19,20) 109.7873 -DE/DX = 0.0 ! ! A50 A(18,19,21) 109.887 -DE/DX = 0.0 ! ! A51 A(20,19,21) 110.0598 -DE/DX = 0.0 ! ! A52 A(6,21,19) 104.4929 -DE/DX = 0.0 ! ! A53 A(6,21,23) 60.47 -DE/DX = 0.0 ! ! A54 A(19,21,23) 104.4958 -DE/DX = 0.0 ! ! A55 A(1,23,21) 123.5148 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -70.0248 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -172.5744 -DE/DX = 0.0 ! ! D3 D(4,1,2,15) 32.6166 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 169.3572 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 66.8076 -DE/DX = 0.0 ! ! D6 D(5,1,2,15) -88.0014 -DE/DX = 0.0 ! ! D7 D(23,1,2,7) 54.9272 -DE/DX = 0.0 ! ! D8 D(23,1,2,12) -47.6224 -DE/DX = 0.0 ! ! D9 D(23,1,2,15) 157.5686 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) -0.0044 -DE/DX = 0.0 ! ! D11 D(2,1,4,6) 123.7533 -DE/DX = 0.0 ! ! D12 D(2,1,4,22) -119.7065 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) 119.6965 -DE/DX = 0.0 ! ! D14 D(5,1,4,6) -116.5458 -DE/DX = 0.0 ! ! D15 D(5,1,4,22) -0.0055 -DE/DX = 0.0 ! ! D16 D(23,1,4,3) -123.7635 -DE/DX = 0.0 ! ! D17 D(23,1,4,6) -0.0058 -DE/DX = 0.0 ! ! D18 D(23,1,4,22) 116.5345 -DE/DX = 0.0 ! ! D19 D(2,1,23,21) -101.4819 -DE/DX = 0.0 ! ! D20 D(4,1,23,21) 24.0855 -DE/DX = 0.0 ! ! D21 D(5,1,23,21) 142.7974 -DE/DX = 0.0 ! ! D22 D(1,2,7,8) -166.6001 -DE/DX = 0.0 ! ! D23 D(1,2,7,9) 64.9007 -DE/DX = 0.0 ! ! D24 D(1,2,7,17) -51.6543 -DE/DX = 0.0 ! ! D25 D(12,2,7,8) -49.9072 -DE/DX = 0.0 ! ! D26 D(12,2,7,9) -178.4065 -DE/DX = 0.0 ! ! D27 D(12,2,7,17) 65.0386 -DE/DX = 0.0 ! ! D28 D(15,2,7,8) 71.9759 -DE/DX = 0.0 ! ! D29 D(15,2,7,9) -56.5234 -DE/DX = 0.0 ! ! D30 D(15,2,7,17) -173.0784 -DE/DX = 0.0 ! ! D31 D(1,2,15,13) -34.4312 -DE/DX = 0.0 ! ! D32 D(1,2,15,16) 159.4793 -DE/DX = 0.0 ! ! D33 D(7,2,15,13) 65.2505 -DE/DX = 0.0 ! ! D34 D(7,2,15,16) -100.8389 -DE/DX = 0.0 ! ! D35 D(12,2,15,13) 171.6776 -DE/DX = 0.0 ! ! D36 D(12,2,15,16) 5.5881 -DE/DX = 0.0 ! ! D37 D(9,3,4,1) 70.0287 -DE/DX = 0.0 ! ! D38 D(9,3,4,6) -54.9227 -DE/DX = 0.0 ! ! D39 D(9,3,4,22) -169.3527 -DE/DX = 0.0 ! ! D40 D(11,3,4,1) 172.579 -DE/DX = 0.0 ! ! D41 D(11,3,4,6) 47.6276 -DE/DX = 0.0 ! ! D42 D(11,3,4,22) -66.8023 -DE/DX = 0.0 ! ! D43 D(13,3,4,1) -32.6097 -DE/DX = 0.0 ! ! D44 D(13,3,4,6) -157.5611 -DE/DX = 0.0 ! ! D45 D(13,3,4,22) 88.0089 -DE/DX = 0.0 ! ! D46 D(4,3,9,7) -64.9026 -DE/DX = 0.0 ! ! D47 D(4,3,9,10) 166.598 -DE/DX = 0.0 ! ! D48 D(4,3,9,18) 51.6521 -DE/DX = 0.0 ! ! D49 D(11,3,9,7) 178.405 -DE/DX = 0.0 ! ! D50 D(11,3,9,10) 49.9056 -DE/DX = 0.0 ! ! D51 D(11,3,9,18) -65.0404 -DE/DX = 0.0 ! ! D52 D(13,3,9,7) 56.5217 -DE/DX = 0.0 ! ! D53 D(13,3,9,10) -71.9777 -DE/DX = 0.0 ! ! D54 D(13,3,9,18) 173.0763 -DE/DX = 0.0 ! ! D55 D(4,3,13,14) -159.4806 -DE/DX = 0.0 ! ! D56 D(4,3,13,15) 34.4297 -DE/DX = 0.0 ! ! D57 D(9,3,13,14) 100.842 -DE/DX = 0.0 ! ! D58 D(9,3,13,15) -65.2477 -DE/DX = 0.0 ! ! D59 D(11,3,13,14) -5.587 -DE/DX = 0.0 ! ! D60 D(11,3,13,15) -171.6768 -DE/DX = 0.0 ! ! D61 D(1,4,6,21) -24.0776 -DE/DX = 0.0 ! ! D62 D(3,4,6,21) 101.4889 -DE/DX = 0.0 ! ! D63 D(22,4,6,21) -142.7898 -DE/DX = 0.0 ! ! D64 D(4,6,21,19) -72.6349 -DE/DX = 0.0 ! ! D65 D(4,6,21,23) 26.0333 -DE/DX = 0.0 ! ! D66 D(2,7,9,3) 0.0006 -DE/DX = 0.0 ! ! D67 D(2,7,9,10) 101.1743 -DE/DX = 0.0 ! ! D68 D(2,7,9,18) -115.147 -DE/DX = 0.0 ! ! D69 D(8,7,9,3) -101.1746 -DE/DX = 0.0 ! ! D70 D(8,7,9,10) -0.0009 -DE/DX = 0.0 ! ! D71 D(8,7,9,18) 143.6778 -DE/DX = 0.0 ! ! D72 D(17,7,9,3) 115.148 -DE/DX = 0.0 ! ! D73 D(17,7,9,10) -143.6783 -DE/DX = 0.0 ! ! D74 D(17,7,9,18) 0.0004 -DE/DX = 0.0 ! ! D75 D(2,7,17,19) 109.4439 -DE/DX = 0.0 ! ! D76 D(8,7,17,19) -154.4478 -DE/DX = 0.0 ! ! D77 D(9,7,17,19) -5.6586 -DE/DX = 0.0 ! ! D78 D(3,9,18,19) -109.4438 -DE/DX = 0.0 ! ! D79 D(7,9,18,19) 5.6579 -DE/DX = 0.0 ! ! D80 D(10,9,18,19) 154.4484 -DE/DX = 0.0 ! ! D81 D(3,13,15,2) -0.0005 -DE/DX = 0.0 ! ! D82 D(3,13,15,16) 166.1614 -DE/DX = 0.0 ! ! D83 D(14,13,15,2) -166.1626 -DE/DX = 0.0 ! ! D84 D(14,13,15,16) -0.0007 -DE/DX = 0.0 ! ! D85 D(7,17,19,18) 9.0594 -DE/DX = 0.0 ! ! D86 D(7,17,19,20) 128.3795 -DE/DX = 0.0 ! ! D87 D(7,17,19,21) -110.4368 -DE/DX = 0.0 ! ! D88 D(9,18,19,17) -9.0592 -DE/DX = 0.0 ! ! D89 D(9,18,19,20) -128.3792 -DE/DX = 0.0 ! ! D90 D(9,18,19,21) 110.437 -DE/DX = 0.0 ! ! D91 D(17,19,21,6) 90.3194 -DE/DX = 0.0 ! ! D92 D(17,19,21,23) 27.6413 -DE/DX = 0.0 ! ! D93 D(18,19,21,6) -27.6406 -DE/DX = 0.0 ! ! D94 D(18,19,21,23) -90.3187 -DE/DX = 0.0 ! ! D95 D(20,19,21,6) -148.6607 -DE/DX = 0.0 ! ! D96 D(20,19,21,23) 148.6612 -DE/DX = 0.0 ! ! D97 D(6,21,23,1) -26.0367 -DE/DX = 0.0 ! ! D98 D(19,21,23,1) 72.6266 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.138703 -0.472325 0.005992 2 6 0 -1.691970 -1.056608 -1.318633 3 6 0 -1.692576 1.672448 -1.316451 4 6 0 -2.139108 1.085852 0.007219 5 1 0 -1.449103 -0.835578 0.780621 6 1 0 -3.122139 1.489837 0.273051 7 6 0 -3.608153 -0.386280 -2.432556 8 1 0 -3.328169 -1.035561 -3.245302 9 6 0 -3.608502 1.002938 -2.431455 10 1 0 -3.328833 1.653657 -3.243159 11 1 0 -1.795088 2.752671 -1.409634 12 1 0 -1.794002 -2.136727 -1.413536 13 6 0 -0.750202 1.012623 -2.090553 14 1 0 -0.184810 1.553868 -2.846714 15 6 0 -0.749891 -0.395132 -2.091684 16 1 0 -0.184270 -0.934912 -2.848721 17 8 0 -4.691275 -0.840463 -1.683739 18 8 0 -4.691848 1.455386 -1.681910 19 6 0 -5.299898 0.306843 -1.098692 20 1 0 -6.376653 0.306745 -1.313643 21 1 0 -5.132378 0.306020 -0.012872 22 1 0 -1.449772 1.448244 0.782486 23 1 0 -3.121500 -0.877234 0.271287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515120 0.000000 3 C 2.558893 2.729057 0.000000 4 C 1.558177 2.558897 1.515120 0.000000 5 H 1.098887 2.124784 3.278290 2.183151 0.000000 6 H 2.211006 3.326143 2.145580 1.095546 2.909335 7 C 2.848368 2.315583 3.025473 3.205896 3.897162 8 H 3.507560 2.527774 3.705259 4.061176 4.447352 9 C 3.205909 3.025425 2.315653 2.848354 4.284924 10 H 4.061180 3.705220 2.527824 3.507536 5.091216 11 H 3.538738 3.811761 1.089070 2.214523 4.218110 12 H 2.214523 1.089070 3.811762 3.538737 2.574154 13 C 2.920360 2.400938 1.386605 2.516957 3.485391 14 H 4.007629 3.379519 2.151540 3.490452 4.523876 15 C 2.516943 1.386604 2.400942 2.920382 2.988817 16 H 3.490441 2.151542 3.379521 4.007651 3.844709 17 O 3.083235 3.029168 3.929608 3.617124 4.072441 18 O 3.617130 3.929549 3.029242 3.083211 4.672041 19 C 3.438107 3.863226 3.863297 3.438093 4.434587 20 H 4.506507 4.879038 4.879111 4.506492 5.474632 21 H 3.093261 3.924051 3.924115 3.093252 3.936927 22 H 2.183153 3.278361 2.124796 1.098887 2.283823 23 H 1.095547 2.145595 3.326201 2.211003 1.748733 6 7 8 9 10 6 H 0.000000 7 C 3.328113 0.000000 8 H 4.335769 1.077271 0.000000 9 C 2.790694 1.389219 2.212784 0.000000 10 H 3.526088 2.212790 2.689219 1.077271 0.000000 11 H 2.487417 3.766509 4.480036 2.719219 2.630973 12 H 4.214320 2.719119 2.630894 3.766440 4.479982 13 C 3.382373 3.200278 3.489185 2.878573 2.896336 14 H 4.285434 3.956638 4.092032 3.492510 3.170490 15 C 3.843519 2.878529 2.896291 3.200265 3.489179 16 H 4.925032 3.492444 3.170411 3.956607 4.092010 17 O 3.423670 1.392897 2.081970 2.264864 3.241708 18 O 2.507398 2.264862 3.241702 1.392898 2.081975 19 C 2.832629 2.263098 3.209002 2.263100 3.209009 20 H 3.809090 3.065427 3.850499 3.065428 3.850507 21 H 2.350369 2.942349 3.937463 2.942353 3.937468 22 H 1.748733 4.284926 5.091242 3.897156 4.447346 23 H 2.367072 2.790812 3.526213 3.328217 4.335865 11 12 13 14 15 11 H 0.000000 12 H 4.889400 0.000000 13 C 2.140842 3.386189 0.000000 14 H 2.468871 4.273639 1.088299 0.000000 15 C 3.386191 2.140843 1.407755 2.165176 0.000000 16 H 4.273637 2.468877 2.165176 2.488781 1.088299 17 O 4.623165 3.185514 4.373955 5.233886 3.987386 18 O 3.185640 4.623074 3.987430 4.656164 4.373940 19 C 4.285143 4.285028 4.709739 5.547502 4.709709 20 H 5.194469 5.194345 5.723530 6.499580 5.723497 21 H 4.367442 4.367336 4.900971 5.836628 4.900945 22 H 2.574134 4.218178 2.988899 3.844786 3.485502 23 H 4.214389 2.487408 3.843553 4.925072 3.382393 16 17 18 19 20 16 H 0.000000 17 O 4.656093 0.000000 18 O 5.233854 2.295850 0.000000 19 C 5.547450 1.424434 1.424436 0.000000 20 H 6.499521 2.072089 2.072092 1.098001 0.000000 21 H 5.836585 2.073835 2.073836 1.098667 1.800063 22 H 4.524002 4.672023 4.072389 4.434535 5.474572 23 H 4.285451 2.507523 3.423753 2.832719 3.809177 21 22 23 21 H 0.000000 22 H 3.936859 0.000000 23 H 2.350419 2.909270 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 0.792324 -0.779022 1.416731 2 6 0 1.194000 -1.364526 0.078288 3 6 0 1.194083 1.364531 0.078186 4 6 0 0.792312 0.779155 1.416657 5 1 0 1.507573 -1.141803 2.167971 6 1 0 -0.181104 1.183612 1.715148 7 6 0 -0.758508 -0.694643 -0.970946 8 1 0 -0.506239 -1.344674 -1.792123 9 6 0 -0.758506 0.694576 -0.971005 10 1 0 -0.506224 1.344545 -1.792228 11 1 0 1.088730 2.444702 -0.012398 12 1 0 1.088581 -2.444698 -0.012208 13 6 0 2.109666 0.703820 -0.726699 14 1 0 2.649358 1.244289 -1.501954 15 6 0 2.109621 -0.703935 -0.726651 16 1 0 2.649269 -1.244491 -1.501877 17 8 0 -1.815864 -1.147925 -0.185645 18 8 0 -1.815856 1.147925 -0.185734 19 6 0 -2.404151 0.000025 0.418626 20 1 0 -3.487542 0.000020 0.240110 21 1 0 -2.200109 0.000066 1.498180 22 1 0 1.507483 1.142020 2.167930 23 1 0 -0.181058 -1.183461 1.715361 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100705 1.0127401 0.9486781 ********************************************************************** 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 -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18643 -10.18641 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01319 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73369 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58468 -0.53237 -0.51154 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44671 -0.44355 -0.44105 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38415 -0.37329 -0.35526 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28626 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08378 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17765 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22887 0.23612 0.24272 0.24912 Alpha virt. eigenvalues -- 0.30439 0.31363 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50830 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60744 0.61336 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71283 0.72293 0.74094 0.75190 Alpha virt. eigenvalues -- 0.77536 0.79575 0.79877 0.81070 0.82848 Alpha virt. eigenvalues -- 0.84209 0.85443 0.86451 0.88061 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89805 0.91384 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95123 1.00794 1.01439 1.02296 Alpha virt. eigenvalues -- 1.02724 1.09209 1.09920 1.11415 1.14921 Alpha virt. eigenvalues -- 1.15186 1.18945 1.20405 1.25127 1.26440 Alpha virt. eigenvalues -- 1.36727 1.37044 1.39833 1.42707 1.43216 Alpha virt. eigenvalues -- 1.43859 1.47574 1.49204 1.52643 1.58529 Alpha virt. eigenvalues -- 1.63998 1.66109 1.72044 1.72342 1.75846 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86001 1.87778 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93561 1.95825 1.97652 1.97837 Alpha virt. eigenvalues -- 1.98102 2.00054 2.01937 2.04158 2.08889 Alpha virt. eigenvalues -- 2.12024 2.14082 2.16022 2.23011 2.25488 Alpha virt. eigenvalues -- 2.26203 2.27988 2.29194 2.30960 2.31854 Alpha virt. eigenvalues -- 2.37118 2.40151 2.43437 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48408 2.52227 2.54538 2.59890 2.62740 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76593 2.80389 2.86686 2.87994 2.94457 Alpha virt. eigenvalues -- 3.10577 3.13119 4.00624 4.10577 4.12767 Alpha virt. eigenvalues -- 4.25202 4.26809 4.36206 4.37018 4.44857 Alpha virt. eigenvalues -- 4.48935 4.64966 4.87452 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 1 1 C 1S -0.00001 -0.00001 -0.00002 -0.00010 0.00014 2 2S -0.00003 -0.00005 -0.00005 -0.00012 0.00029 3 2PX 0.00003 0.00000 0.00006 0.00013 -0.00015 4 2PY -0.00001 -0.00001 -0.00004 -0.00004 -0.00001 5 2PZ 0.00002 -0.00003 0.00000 0.00020 -0.00027 6 3S 0.00041 0.00028 0.00051 -0.00023 -0.00029 7 3PX 0.00003 -0.00012 -0.00002 -0.00054 0.00141 8 3PY 0.00017 -0.00010 -0.00001 0.00019 -0.00084 9 3PZ -0.00044 0.00014 -0.00041 -0.00027 0.00056 10 4XX -0.00003 0.00000 -0.00003 -0.00006 0.00011 11 4YY 0.00000 -0.00001 -0.00002 -0.00010 0.00010 12 4ZZ 0.00000 -0.00003 0.00002 -0.00011 0.00016 13 4XY 0.00000 0.00000 0.00002 0.00001 0.00005 14 4XZ -0.00003 0.00002 -0.00003 -0.00001 0.00003 15 4YZ -0.00001 0.00000 0.00001 0.00004 0.00003 16 2 C 1S 0.00002 -0.00001 0.00004 -0.00011 0.00022 17 2S 0.00012 -0.00010 0.00012 -0.00041 0.00085 18 2PX 0.00000 -0.00002 -0.00003 0.00010 -0.00008 19 2PY 0.00000 0.00000 0.00006 -0.00008 0.00015 20 2PZ 0.00000 0.00001 0.00003 -0.00003 0.00010 21 3S -0.00098 0.00061 -0.00079 0.00149 -0.00369 22 3PX 0.00003 0.00013 0.00019 -0.00090 0.00076 23 3PY -0.00044 0.00021 -0.00067 0.00037 -0.00137 24 3PZ -0.00005 -0.00023 -0.00037 0.00000 0.00002 25 4XX -0.00001 0.00002 0.00004 -0.00005 0.00013 26 4YY 0.00001 -0.00001 0.00004 -0.00020 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3PY 0.00005 0.00000 0.00000 0.00000 0.04043 175 3PZ 0.00021 0.00000 0.00000 0.00000 0.00000 176 4XX 0.00000 -0.00141 0.00019 0.00000 0.00000 177 4YY 0.00010 -0.00104 -0.00728 0.00000 0.00000 178 4ZZ 0.00000 -0.00140 -0.00031 0.00000 0.00000 179 4XY 0.00010 0.00000 0.00000 0.00000 0.00000 180 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00000 -0.00189 0.03334 0.09740 0.00000 183 2S 0.00001 -0.00112 0.01682 0.05688 0.00000 184 21 H 1S 0.00003 -0.00189 0.03298 0.00487 0.00000 185 2S -0.00016 -0.00105 0.01599 0.00408 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00001 -0.00016 -0.00018 -0.00006 171 172 173 174 175 171 2PZ 0.42489 172 3S 0.00000 0.23348 173 3PX 0.00000 0.00000 0.06206 174 3PY 0.00000 0.00000 0.00000 0.02606 175 3PZ 0.08273 0.00000 0.00000 0.00000 0.06494 176 4XX 0.00000 0.00151 0.00000 0.00000 0.00000 177 4YY 0.00000 -0.00812 0.00000 0.00000 0.00000 178 4ZZ 0.00000 0.00201 0.00000 0.00000 0.00000 179 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00386 0.03985 0.04872 0.00000 0.00026 183 2S 0.00315 0.02109 0.04010 0.00000 -0.00020 184 21 H 1S 0.09573 0.04348 0.00167 0.00000 0.04186 185 2S 0.05686 0.03017 0.00184 0.00000 0.02576 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00002 -0.00002 -0.00001 0.00000 188 23 H 1S 0.00000 -0.00011 0.00017 0.00009 -0.00022 189 2S -0.00001 -0.00101 0.00046 0.00062 0.00006 176 177 178 179 180 176 4XX 0.00335 177 4YY -0.00041 0.00343 178 4ZZ -0.00055 -0.00046 0.00350 179 4XY 0.00000 0.00000 0.00000 0.00248 180 4XZ 0.00000 0.00000 0.00000 0.00000 0.00106 181 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00896 -0.00137 -0.00146 0.00000 0.00049 183 2S 0.00902 -0.00240 -0.00536 0.00000 0.00008 184 21 H 1S -0.00142 -0.00145 0.00894 0.00000 0.00061 185 2S -0.00569 -0.00314 0.01031 0.00000 0.00010 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00004 0.00002 -0.00005 0.00002 0.00001 181 182 183 184 185 181 4YZ 0.00274 182 20 H 1S 0.00000 0.22350 183 2S 0.00000 0.11454 0.16574 184 21 H 1S 0.00000 -0.00073 -0.01186 0.22401 185 2S 0.00000 -0.01284 -0.04733 0.12138 0.19876 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00008 188 23 H 1S 0.00000 0.00000 0.00001 0.00000 0.00030 189 2S 0.00002 0.00001 0.00025 -0.00038 -0.00172 186 187 188 189 186 22 H 1S 0.21529 187 2S 0.11394 0.15893 188 23 H 1S 0.00000 0.00038 0.21593 189 2S 0.00041 0.00361 0.11187 0.16628 Gross orbital populations: 1 1 1 C 1S 1.99220 2 2S 0.68132 3 2PX 0.72499 4 2PY 0.68460 5 2PZ 0.69614 6 3S 0.58934 7 3PX 0.33283 8 3PY 0.27009 9 3PZ 0.28727 10 4XX 0.00505 11 4YY -0.00217 12 4ZZ -0.00062 13 4XY 0.00716 14 4XZ 0.00969 15 4YZ 0.00762 16 2 C 1S 1.99262 17 2S 0.70383 18 2PX 0.61236 19 2PY 0.72535 20 2PZ 0.68244 21 3S 0.59620 22 3PX 0.32767 23 3PY 0.24311 24 3PZ 0.25795 25 4XX -0.01515 26 4YY 0.01157 27 4ZZ -0.00535 28 4XY 0.00395 29 4XZ 0.00662 30 4YZ 0.00631 31 3 C 1S 1.99262 32 2S 0.70383 33 2PX 0.61235 34 2PY 0.72535 35 2PZ 0.68244 36 3S 0.59619 37 3PX 0.32768 38 3PY 0.24310 39 3PZ 0.25795 40 4XX -0.01515 41 4YY 0.01157 42 4ZZ -0.00535 43 4XY 0.00395 44 4XZ 0.00662 45 4YZ 0.00631 46 4 C 1S 1.99220 47 2S 0.68132 48 2PX 0.72499 49 2PY 0.68460 50 2PZ 0.69614 51 3S 0.58935 52 3PX 0.33284 53 3PY 0.27010 54 3PZ 0.28727 55 4XX 0.00505 56 4YY -0.00217 57 4ZZ -0.00062 58 4XY 0.00716 59 4XZ 0.00968 60 4YZ 0.00762 61 5 H 1S 0.52953 62 2S 0.32409 63 6 H 1S 0.53199 64 2S 0.32147 65 7 C 1S 1.99219 66 2S 0.70394 67 2PX 0.59317 68 2PY 0.75709 69 2PZ 0.65429 70 3S 0.49498 71 3PX 0.25386 72 3PY 0.17399 73 3PZ 0.26762 74 4XX -0.00743 75 4YY 0.00527 76 4ZZ -0.00003 77 4XY 0.01112 78 4XZ 0.01091 79 4YZ 0.01425 80 8 H 1S 0.52970 81 2S 0.30213 82 9 C 1S 1.99219 83 2S 0.70394 84 2PX 0.59317 85 2PY 0.75709 86 2PZ 0.65430 87 3S 0.49498 88 3PX 0.25387 89 3PY 0.17399 90 3PZ 0.26762 91 4XX -0.00743 92 4YY 0.00527 93 4ZZ -0.00003 94 4XY 0.01112 95 4XZ 0.01091 96 4YZ 0.01425 97 10 H 1S 0.52970 98 2S 0.30213 99 11 H 1S 0.53359 100 2S 0.34361 101 12 H 1S 0.53359 102 2S 0.34361 103 13 C 1S 1.99191 104 2S 0.70501 105 2PX 0.64895 106 2PY 0.74795 107 2PZ 0.68315 108 3S 0.50002 109 3PX 0.32197 110 3PY 0.20203 111 3PZ 0.30110 112 4XX -0.01176 113 4YY 0.00155 114 4ZZ -0.00528 115 4XY 0.00869 116 4XZ 0.00540 117 4YZ 0.00997 118 14 H 1S 0.53307 119 2S 0.35110 120 15 C 1S 1.99191 121 2S 0.70501 122 2PX 0.64895 123 2PY 0.74795 124 2PZ 0.68315 125 3S 0.50002 126 3PX 0.32196 127 3PY 0.20203 128 3PZ 0.30110 129 4XX -0.01176 130 4YY 0.00155 131 4ZZ -0.00528 132 4XY 0.00869 133 4XZ 0.00540 134 4YZ 0.00997 135 16 H 1S 0.53307 136 2S 0.35110 137 17 O 1S 1.99234 138 2S 0.89932 139 2PX 0.93697 140 2PY 0.96356 141 2PZ 1.01237 142 3S 1.00625 143 3PX 0.52121 144 3PY 0.55960 145 3PZ 0.56880 146 4XX 0.00128 147 4YY -0.00122 148 4ZZ -0.00484 149 4XY 0.00765 150 4XZ 0.00371 151 4YZ 0.00696 152 18 O 1S 1.99234 153 2S 0.89932 154 2PX 0.93697 155 2PY 0.96357 156 2PZ 1.01236 157 3S 1.00625 158 3PX 0.52122 159 3PY 0.55961 160 3PZ 0.56879 161 4XX 0.00128 162 4YY -0.00122 163 4ZZ -0.00484 164 4XY 0.00766 165 4XZ 0.00371 166 4YZ 0.00696 167 19 C 1S 1.99193 168 2S 0.70992 169 2PX 0.73000 170 2PY 0.53059 171 2PZ 0.72494 172 3S 0.45533 173 3PX 0.24763 174 3PY 0.09849 175 3PZ 0.23702 176 4XX 0.01406 177 4YY 0.00335 178 4ZZ 0.01373 179 4XY 0.01769 180 4XZ 0.00681 181 4YZ 0.01936 182 20 H 1S 0.54013 183 2S 0.30934 184 21 H 1S 0.54160 185 2S 0.31783 186 22 H 1S 0.52953 187 2S 0.32409 188 23 H 1S 0.53199 189 2S 0.32147 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.060582 0.374476 -0.033024 0.333679 0.375820 -0.027674 2 C 0.374476 4.999274 -0.022710 -0.033022 -0.039435 0.001388 3 C -0.033024 -0.022710 4.999261 0.374477 0.002384 -0.033817 4 C 0.333679 -0.033022 0.374477 5.060588 -0.034060 0.352745 5 H 0.375820 -0.039435 0.002384 -0.034060 0.602095 0.004405 6 H -0.027674 0.001388 -0.033817 0.352745 0.004405 0.605944 7 C -0.004122 0.109660 -0.006324 -0.014420 0.002064 0.000553 8 H 0.000461 -0.018629 0.001041 0.000286 -0.000059 -0.000050 9 C -0.014421 -0.006324 0.109655 -0.004119 0.000341 -0.010510 10 H 0.000286 0.001041 -0.018625 0.000461 0.000003 0.000522 11 H 0.005215 0.000137 0.361913 -0.051200 -0.000112 -0.000665 12 H -0.051200 0.361914 0.000137 0.005215 -0.000656 -0.000156 13 C -0.031230 -0.043944 0.553424 -0.023519 0.001688 0.003493 14 H -0.000156 0.006077 -0.052127 0.005698 -0.000001 -0.000199 15 C -0.023518 0.553414 -0.043944 -0.031231 -0.005864 0.001074 16 H 0.005698 -0.052127 0.006077 -0.000156 -0.000050 0.000017 17 O -0.004497 -0.010798 -0.000388 0.000320 0.000029 0.000124 18 O 0.000321 -0.000389 -0.010796 -0.004500 -0.000028 0.013082 19 C -0.000447 0.000261 0.000261 -0.000448 -0.000014 -0.000292 20 H 0.000065 -0.000074 -0.000074 0.000065 -0.000002 0.000259 21 H 0.000522 0.000714 0.000714 0.000523 0.000088 -0.001804 22 H -0.034061 0.002384 -0.039434 0.375820 -0.012447 -0.042569 23 H 0.352748 -0.033814 0.001389 -0.027675 -0.042568 -0.012411 7 8 9 10 11 12 1 C -0.004122 0.000461 -0.014421 0.000286 0.005215 -0.051200 2 C 0.109660 -0.018629 -0.006324 0.001041 0.000137 0.361914 3 C -0.006324 0.001041 0.109655 -0.018625 0.361913 0.000137 4 C -0.014420 0.000286 -0.004119 0.000461 -0.051200 0.005215 5 H 0.002064 -0.000059 0.000341 0.000003 -0.000112 -0.000656 6 H 0.000553 -0.000050 -0.010510 0.000522 -0.000665 -0.000156 7 C 4.923716 0.381030 0.490224 -0.042179 0.001099 -0.008903 8 H 0.381030 0.540701 -0.042178 -0.000191 -0.000034 -0.000380 9 C 0.490224 -0.042178 4.923717 0.381029 -0.008901 0.001100 10 H -0.042179 -0.000191 0.381029 0.540697 -0.000380 -0.000034 11 H 0.001099 -0.000034 -0.008901 -0.000380 0.613634 -0.000004 12 H -0.008903 -0.000380 0.001100 -0.000034 -0.000004 0.613633 13 C -0.022833 0.002106 -0.016892 -0.004214 -0.042416 0.007379 14 H -0.000074 0.000020 0.000631 0.000298 -0.007995 -0.000145 15 C -0.016898 -0.004214 -0.022836 0.002106 0.007379 -0.042416 16 H 0.000631 0.000298 -0.000074 0.000020 -0.000145 -0.007995 17 O 0.230645 -0.036733 -0.039175 0.002500 -0.000011 0.000524 18 O -0.039175 0.002500 0.230646 -0.036732 0.000523 -0.000011 19 C -0.058175 0.005649 -0.058175 0.005649 -0.000038 -0.000038 20 H 0.003982 0.000081 0.003982 0.000081 0.000000 0.000000 21 H 0.004887 -0.000394 0.004887 -0.000394 0.000009 0.000009 22 H 0.000341 0.000003 0.002064 -0.000059 -0.000657 -0.000112 23 H -0.010506 0.000522 0.000553 -0.000050 -0.000156 -0.000666 13 14 15 16 17 18 1 C -0.031230 -0.000156 -0.023518 0.005698 -0.004497 0.000321 2 C -0.043944 0.006077 0.553414 -0.052127 -0.010798 -0.000389 3 C 0.553424 -0.052127 -0.043944 0.006077 -0.000388 -0.010796 4 C -0.023519 0.005698 -0.031231 -0.000156 0.000320 -0.004500 5 H 0.001688 -0.000001 -0.005864 -0.000050 0.000029 -0.000028 6 H 0.003493 -0.000199 0.001074 0.000017 0.000124 0.013082 7 C -0.022833 -0.000074 -0.016898 0.000631 0.230645 -0.039175 8 H 0.002106 0.000020 -0.004214 0.000298 -0.036733 0.002500 9 C -0.016892 0.000631 -0.022836 -0.000074 -0.039175 0.230646 10 H -0.004214 0.000298 0.002106 0.000020 0.002500 -0.036732 11 H -0.042416 -0.007995 0.007379 -0.000145 -0.000011 0.000523 12 H 0.007379 -0.000145 -0.042416 -0.007995 0.000524 -0.000011 13 C 4.906221 0.367130 0.509928 -0.051751 0.000474 0.000580 14 H 0.367130 0.624220 -0.051751 -0.007408 0.000001 -0.000014 15 C 0.509928 -0.051751 4.906242 0.367131 0.000580 0.000474 16 H -0.051751 -0.007408 0.367131 0.624219 -0.000014 0.000001 17 O 0.000474 0.000001 0.000580 -0.000014 8.190569 -0.042485 18 O 0.000580 -0.000014 0.000474 0.000001 -0.042485 8.190565 19 C -0.000126 0.000000 -0.000126 0.000000 0.255655 0.255653 20 H 0.000006 0.000000 0.000006 0.000000 -0.035475 -0.035474 21 H -0.000062 0.000000 -0.000062 0.000000 -0.050938 -0.050938 22 H -0.005862 -0.000050 0.001688 -0.000001 -0.000028 0.000029 23 H 0.001074 0.000017 0.003493 -0.000199 0.013078 0.000124 19 20 21 22 23 1 C -0.000447 0.000065 0.000522 -0.034061 0.352748 2 C 0.000261 -0.000074 0.000714 0.002384 -0.033814 3 C 0.000261 -0.000074 0.000714 -0.039434 0.001389 4 C -0.000448 0.000065 0.000523 0.375820 -0.027675 5 H -0.000014 -0.000002 0.000088 -0.012447 -0.042568 6 H -0.000292 0.000259 -0.001804 -0.042569 -0.012411 7 C -0.058175 0.003982 0.004887 0.000341 -0.010506 8 H 0.005649 0.000081 -0.000394 0.000003 0.000522 9 C -0.058175 0.003982 0.004887 0.002064 0.000553 10 H 0.005649 0.000081 -0.000394 -0.000059 -0.000050 11 H -0.000038 0.000000 0.000009 -0.000657 -0.000156 12 H -0.000038 0.000000 0.000009 -0.000112 -0.000666 13 C -0.000126 0.000006 -0.000062 -0.005862 0.001074 14 H 0.000000 0.000000 0.000000 -0.000050 0.000017 15 C -0.000126 0.000006 -0.000062 0.001688 0.003493 16 H 0.000000 0.000000 0.000000 -0.000001 -0.000199 17 O 0.255655 -0.035475 -0.050938 -0.000028 0.013078 18 O 0.255653 -0.035474 -0.050938 0.000029 0.000124 19 C 4.669060 0.366221 0.360625 -0.000014 -0.000292 20 H 0.366221 0.618317 -0.072754 -0.000002 0.000259 21 H 0.360625 -0.072754 0.665520 0.000088 -0.001803 22 H -0.000014 -0.000002 0.000088 0.602096 0.004405 23 H -0.000292 0.000259 -0.001803 0.004405 0.605942 Mulliken charges: 1 1 C -0.285522 2 C -0.149473 3 C -0.149469 4 C -0.285527 5 H 0.146379 6 H 0.146541 7 C 0.074774 8 H 0.168164 9 C 0.074775 10 H 0.168163 11 H 0.122803 12 H 0.122805 13 C -0.110655 14 H 0.115827 15 C -0.110653 16 H 0.115827 17 O -0.473958 18 O -0.473957 19 C 0.199152 20 H 0.150529 21 H 0.140561 22 H 0.146376 23 H 0.146537 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007394 2 C -0.026668 3 C -0.026666 4 C 0.007391 7 C 0.242938 9 C 0.242938 13 C 0.005172 15 C 0.005173 17 O -0.473958 18 O -0.473957 19 C 0.490242 Electronic spatial extent (au): = 1462.8797 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2912 Y= 0.0000 Z= -0.2505 Tot= 0.3841 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0613 YY= -66.2574 ZZ= -61.0980 XY= 0.0000 XZ= -2.5920 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5891 YY= -1.7852 ZZ= 3.3743 XY= 0.0000 XZ= -2.5920 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3330 YYY= -0.0005 ZZZ= -4.5893 XYY= 4.5858 XXY= 0.0006 XXZ= 2.3229 XZZ= -4.2931 YZZ= 0.0001 YYZ= -4.6297 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3538 YYYY= -454.0213 ZZZZ= -400.8064 XXXY= -0.0006 XXXZ= -25.2437 YYYX= 0.0007 YYYZ= 0.0005 ZZZX= 1.4210 ZZZY= -0.0009 XXYY= -270.3074 XXZZ= -230.4600 YYZZ= -137.0169 XXYZ= 0.0009 YYXZ= -2.4751 ZZXY= 0.0002 N-N= 6.505331599253D+02 E-N=-2.466034869785D+03 KE= 4.958567185653D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176835 29.026209 2 O -19.176831 29.026294 3 O -10.292297 15.888379 4 O -10.238598 15.880970 5 O -10.238016 15.892084 6 O -10.186435 15.890011 7 O -10.186413 15.884503 8 O -10.180368 15.882764 9 O -10.180192 15.889178 10 O -10.169363 15.876087 11 O -10.168861 15.885790 12 O -1.107169 2.296510 13 O -1.013195 2.785727 14 O -0.829083 1.400528 15 O -0.765909 1.721688 16 O -0.733695 1.473752 17 O -0.728676 1.513929 18 O -0.643758 1.895231 19 O -0.614530 1.756559 20 O -0.603988 1.457186 21 O -0.584675 1.408521 22 O -0.532373 1.336093 23 O -0.511537 1.178829 24 O -0.494177 0.996020 25 O -0.470195 1.352494 26 O -0.446713 1.573909 27 O -0.443552 1.142802 28 O -0.441050 1.573963 29 O -0.405579 1.357444 30 O -0.397902 1.212977 31 O -0.389633 1.719177 32 O -0.384146 1.292280 33 O -0.373287 1.574948 34 O -0.355257 2.366862 35 O -0.348816 1.413645 36 O -0.328580 1.796860 37 O -0.319424 1.470117 38 O -0.317078 1.391308 39 O -0.286258 1.368467 40 O -0.198005 1.279522 41 O -0.185597 1.798743 42 V -0.006986 1.479531 43 V 0.010187 1.673707 44 V 0.083784 0.940037 45 V 0.112324 0.984463 46 V 0.119132 1.770428 47 V 0.122472 1.842663 48 V 0.123160 1.000003 49 V 0.135170 1.073444 50 V 0.144245 1.535428 51 V 0.145258 1.041207 52 V 0.163940 1.653325 53 V 0.171443 1.388441 54 V 0.177647 1.367763 55 V 0.192699 1.270979 56 V 0.197768 2.353269 57 V 0.203002 1.219672 58 V 0.228871 1.314586 59 V 0.236119 1.143558 60 V 0.242718 1.412529 61 V 0.249117 1.439818 62 V 0.304390 1.683469 63 V 0.313626 1.479595 64 V 0.326618 1.752244 65 V 0.370134 2.525688 66 V 0.432160 1.929594 67 V 0.473980 1.814286 68 V 0.477973 1.842652 69 V 0.491399 1.616006 70 V 0.508302 2.036345 71 V 0.523168 2.095555 72 V 0.546530 2.522642 73 V 0.547873 1.755772 74 V 0.548669 2.108139 75 V 0.568905 2.371518 76 V 0.579347 2.171890 77 V 0.607436 2.323834 78 V 0.613355 1.950981 79 V 0.618228 1.942447 80 V 0.636306 2.358898 81 V 0.663090 2.521669 82 V 0.678634 2.532034 83 V 0.712831 2.399505 84 V 0.722928 2.418495 85 V 0.740943 2.512540 86 V 0.751901 2.579592 87 V 0.775360 2.174440 88 V 0.795752 2.393721 89 V 0.798774 2.614827 90 V 0.810698 2.533157 91 V 0.828476 2.500809 92 V 0.842091 2.285711 93 V 0.854433 2.766062 94 V 0.864506 2.706418 95 V 0.880608 2.597119 96 V 0.884453 2.489110 97 V 0.885198 2.710986 98 V 0.887089 2.868332 99 V 0.898055 2.577257 100 V 0.913841 2.700578 101 V 0.937169 2.656015 102 V 0.940299 2.589387 103 V 0.951232 2.714957 104 V 1.007937 2.256273 105 V 1.014393 2.336134 106 V 1.022959 2.836234 107 V 1.027240 2.465108 108 V 1.092085 3.076112 109 V 1.099202 2.654250 110 V 1.114146 2.823439 111 V 1.149210 2.616000 112 V 1.151856 2.999959 113 V 1.189448 2.470874 114 V 1.204051 2.548119 115 V 1.251270 2.394752 116 V 1.264398 2.522642 117 V 1.367270 2.620171 118 V 1.370444 2.851784 119 V 1.398335 2.557571 120 V 1.427075 2.655313 121 V 1.432161 2.569736 122 V 1.438593 2.643714 123 V 1.475739 2.604530 124 V 1.492044 2.727388 125 V 1.526425 2.731797 126 V 1.585286 2.729114 127 V 1.639984 2.848152 128 V 1.661086 2.867821 129 V 1.720438 2.847496 130 V 1.723417 2.956275 131 V 1.758455 2.890047 132 V 1.770893 3.084047 133 V 1.794192 3.089686 134 V 1.860012 3.080349 135 V 1.877776 3.223076 136 V 1.885339 3.369060 137 V 1.908419 3.243901 138 V 1.935613 3.247700 139 V 1.958247 3.419530 140 V 1.976516 3.549593 141 V 1.978374 3.699570 142 V 1.981020 3.551404 143 V 2.000540 3.502508 144 V 2.019370 3.666331 145 V 2.041584 3.521352 146 V 2.088895 3.490918 147 V 2.120237 3.689744 148 V 2.140820 3.517862 149 V 2.160222 3.640679 150 V 2.230108 3.505950 151 V 2.254876 3.549624 152 V 2.262030 3.557643 153 V 2.279884 3.600172 154 V 2.291940 3.680076 155 V 2.309600 3.817624 156 V 2.318544 3.601894 157 V 2.371180 3.779162 158 V 2.401509 3.844972 159 V 2.434365 3.875124 160 V 2.448091 3.771400 161 V 2.451439 3.854177 162 V 2.484077 3.927508 163 V 2.522266 3.909293 164 V 2.545385 4.007303 165 V 2.598901 4.362547 166 V 2.627403 4.427862 167 V 2.645180 4.262195 168 V 2.675689 4.223218 169 V 2.692960 4.304455 170 V 2.694418 4.369071 171 V 2.736157 4.291620 172 V 2.765931 4.303061 173 V 2.803890 4.577631 174 V 2.866863 4.485893 175 V 2.879940 4.651902 176 V 2.944566 4.768116 177 V 3.105770 4.916565 178 V 3.131192 4.838741 179 V 4.006237 10.862515 180 V 4.105769 10.794563 181 V 4.127666 10.147708 182 V 4.252017 10.394679 183 V 4.268091 10.250143 184 V 4.362064 10.479356 185 V 4.370178 10.258841 186 V 4.448573 10.340550 187 V 4.489349 10.367748 188 V 4.649656 10.705343 189 V 4.874519 11.552601 Total kinetic energy from orbitals= 4.958567185653D+02 1\1\GINC-CX1-102-17-2\FTS\RB3LYP\6-31G(d)\C9H12O2\SCAN-USER-1\02-Nov-2 017\0\\# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity gfprint integral=grid=ultrafine pop=full\\Title Card Required\\0,1\C, -2.1387031523,-0.4723248564,0.0059917532\C,-1.6919695764,-1.0566083319 ,-1.3186334705\C,-1.6925759798,1.6724477971,-1.3164509341\C,-2.1391079 889,1.0858516779,0.0072192071\H,-1.4491028368,-0.8355780306,0.78062100 93\H,-3.1221390125,1.4898371536,0.2730513601\C,-3.6081530449,-0.386280 3647,-2.4325562299\H,-3.3281691315,-1.0355612945,-3.2453019375\C,-3.60 85016298,1.0029382702,-2.4314546461\H,-3.328833014,1.6536565915,-3.243 1588162\H,-1.7950879142,2.7526712445,-1.4096341347\H,-1.7940022426,-2. 1367273659,-1.4135356982\C,-0.7502022027,1.0126226151,-2.0905532972\H, -0.1848098568,1.5538678317,-2.8467144942\C,-0.749891393,-0.3951315157, -2.0916840686\H,-0.1842701919,-0.9349119237,-2.8487207378\O,-4.6912754 114,-0.8404632423,-1.6837390326\O,-4.6918478399,1.4553861734,-1.681909 5358\C,-5.299897511,0.3068433136,-1.0986923327\H,-6.3766525878,0.30674 47784,-1.3136432333\H,-5.1323780153,0.3060198353,-0.0128716264\H,-1.44 9771696,1.4482440468,0.7824862669\H,-3.1214998105,-0.8772343633,0.2712 866292\\Version=ES64L-G09RevD.01\State=1-A\HF=-500.488669\RMSD=9.543e- 09\RMSF=1.182e-06\Dipole=-0.111193,0.0000511,-0.1023538\Quadrupole=-1. 0473481,-1.3272457,2.3745938,0.0017657,-2.0471035,-0.0034411\PG=C01 [X (C9H12O2)]\\@ MEN HAVE BECOME THE TOOLS OF THEIR TOOLS... THOREAU Job cpu time: 0 days 0 hours 57 minutes 42.5 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Thu Nov 2 11:22:24 2017. 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" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.1387031523,-0.4723248564,0.0059917532 C,0,-1.6919695764,-1.0566083319,-1.3186334705 C,0,-1.6925759798,1.6724477971,-1.3164509341 C,0,-2.1391079889,1.0858516779,0.0072192071 H,0,-1.4491028368,-0.8355780306,0.7806210093 H,0,-3.1221390125,1.4898371536,0.2730513601 C,0,-3.6081530449,-0.3862803647,-2.4325562299 H,0,-3.3281691315,-1.0355612945,-3.2453019375 C,0,-3.6085016298,1.0029382702,-2.4314546461 H,0,-3.328833014,1.6536565915,-3.2431588162 H,0,-1.7950879142,2.7526712445,-1.4096341347 H,0,-1.7940022426,-2.1367273659,-1.4135356982 C,0,-0.7502022027,1.0126226151,-2.0905532972 H,0,-0.1848098568,1.5538678317,-2.8467144942 C,0,-0.749891393,-0.3951315157,-2.0916840686 H,0,-0.1842701919,-0.9349119237,-2.8487207378 O,0,-4.6912754114,-0.8404632423,-1.6837390326 O,0,-4.6918478399,1.4553861734,-1.6819095358 C,0,-5.299897511,0.3068433136,-1.0986923327 H,0,-6.3766525878,0.3067447784,-1.3136432333 H,0,-5.1323780153,0.3060198353,-0.0128716264 H,0,-1.449771696,1.4482440468,0.7824862669 H,0,-3.1214998105,-0.8772343633,0.2712866292 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5151 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5582 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0989 calculate D2E/DX2 analytically ! ! R4 R(1,23) 1.0955 calculate D2E/DX2 analytically ! ! R5 R(2,7) 2.3156 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.0891 calculate D2E/DX2 analytically ! ! R7 R(2,15) 1.3866 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5151 calculate D2E/DX2 analytically ! ! R9 R(3,9) 2.3157 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.0891 calculate D2E/DX2 analytically ! ! R11 R(3,13) 1.3866 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.0955 calculate D2E/DX2 analytically ! ! R13 R(4,22) 1.0989 calculate D2E/DX2 analytically ! ! R14 R(6,21) 2.3504 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.0773 calculate D2E/DX2 analytically ! ! R16 R(7,9) 1.3892 calculate D2E/DX2 analytically ! ! R17 R(7,17) 1.3929 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.0773 calculate D2E/DX2 analytically ! ! R19 R(9,18) 1.3929 calculate D2E/DX2 analytically ! ! R20 R(13,14) 1.0883 calculate D2E/DX2 analytically ! ! R21 R(13,15) 1.4078 calculate D2E/DX2 analytically ! ! R22 R(15,16) 1.0883 calculate D2E/DX2 analytically ! ! R23 R(17,19) 1.4244 calculate D2E/DX2 analytically ! ! R24 R(18,19) 1.4244 calculate D2E/DX2 analytically ! ! R25 R(19,20) 1.098 calculate D2E/DX2 analytically ! ! R26 R(19,21) 1.0987 calculate D2E/DX2 analytically ! ! R27 R(21,23) 2.3504 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 112.7307 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 107.685 calculate D2E/DX2 analytically ! ! A3 A(2,1,23) 109.4927 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 109.2792 calculate D2E/DX2 analytically ! ! A5 A(4,1,23) 111.6646 calculate D2E/DX2 analytically ! ! A6 A(5,1,23) 105.6692 calculate D2E/DX2 analytically ! ! A7 A(1,2,7) 93.7236 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 115.5327 calculate D2E/DX2 analytically ! ! A9 A(1,2,15) 120.2502 calculate D2E/DX2 analytically ! ! A10 A(7,2,12) 99.6517 calculate D2E/DX2 analytically ! ! A11 A(7,2,15) 98.9709 calculate D2E/DX2 analytically ! ! A12 A(12,2,15) 119.2222 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 93.7202 calculate D2E/DX2 analytically ! ! A14 A(4,3,11) 115.5327 calculate D2E/DX2 analytically ! ! A15 A(4,3,13) 120.2513 calculate D2E/DX2 analytically ! ! A16 A(9,3,11) 99.6539 calculate D2E/DX2 analytically ! ! A17 A(9,3,13) 98.97 calculate D2E/DX2 analytically ! ! A18 A(11,3,13) 119.2221 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 112.7305 calculate D2E/DX2 analytically ! ! A20 A(1,4,6) 111.6649 calculate D2E/DX2 analytically ! ! A21 A(1,4,22) 109.2793 calculate D2E/DX2 analytically ! ! A22 A(3,4,6) 109.4917 calculate D2E/DX2 analytically ! ! A23 A(3,4,22) 107.6859 calculate D2E/DX2 analytically ! ! A24 A(6,4,22) 105.6692 calculate D2E/DX2 analytically ! ! A25 A(4,6,21) 123.5179 calculate D2E/DX2 analytically ! ! A26 A(2,7,8) 88.4748 calculate D2E/DX2 analytically ! ! A27 A(2,7,9) 106.8168 calculate D2E/DX2 analytically ! ! A28 A(2,7,17) 106.8863 calculate D2E/DX2 analytically ! ! A29 A(8,7,9) 127.1118 calculate D2E/DX2 analytically ! ! A30 A(8,7,17) 114.278 calculate D2E/DX2 analytically ! ! A31 A(9,7,17) 108.9928 calculate D2E/DX2 analytically ! ! A32 A(3,9,7) 106.8159 calculate D2E/DX2 analytically ! ! A33 A(3,9,10) 88.474 calculate D2E/DX2 analytically ! ! A34 A(3,9,18) 106.8869 calculate D2E/DX2 analytically ! ! A35 A(7,9,10) 127.1124 calculate D2E/DX2 analytically ! ! A36 A(7,9,18) 108.9926 calculate D2E/DX2 analytically ! ! A37 A(10,9,18) 114.2783 calculate D2E/DX2 analytically ! ! A38 A(3,13,14) 120.2858 calculate D2E/DX2 analytically ! ! A39 A(3,13,15) 118.4541 calculate D2E/DX2 analytically ! ! A40 A(14,13,15) 119.7792 calculate D2E/DX2 analytically ! ! A41 A(2,15,13) 118.4538 calculate D2E/DX2 analytically ! ! A42 A(2,15,16) 120.286 calculate D2E/DX2 analytically ! ! A43 A(13,15,16) 119.7792 calculate D2E/DX2 analytically ! ! A44 A(7,17,19) 106.8831 calculate D2E/DX2 analytically ! ! A45 A(9,18,19) 106.8831 calculate D2E/DX2 analytically ! ! A46 A(17,19,18) 107.3908 calculate D2E/DX2 analytically ! ! A47 A(17,19,20) 109.7872 calculate D2E/DX2 analytically ! ! A48 A(17,19,21) 109.8871 calculate D2E/DX2 analytically ! ! A49 A(18,19,20) 109.7873 calculate D2E/DX2 analytically ! ! A50 A(18,19,21) 109.887 calculate D2E/DX2 analytically ! ! A51 A(20,19,21) 110.0598 calculate D2E/DX2 analytically ! ! A52 A(6,21,19) 104.4929 calculate D2E/DX2 analytically ! ! A53 A(6,21,23) 60.47 calculate D2E/DX2 analytically ! ! A54 A(19,21,23) 104.4958 calculate D2E/DX2 analytically ! ! A55 A(1,23,21) 123.5148 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -70.0248 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -172.5744 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,15) 32.6166 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 169.3572 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) 66.8076 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,15) -88.0014 calculate D2E/DX2 analytically ! ! D7 D(23,1,2,7) 54.9272 calculate D2E/DX2 analytically ! ! D8 D(23,1,2,12) -47.6224 calculate D2E/DX2 analytically ! ! D9 D(23,1,2,15) 157.5686 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) -0.0044 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,6) 123.7533 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,22) -119.7065 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) 119.6965 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,6) -116.5458 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,22) -0.0055 calculate D2E/DX2 analytically ! ! D16 D(23,1,4,3) -123.7635 calculate D2E/DX2 analytically ! ! D17 D(23,1,4,6) -0.0058 calculate D2E/DX2 analytically ! ! D18 D(23,1,4,22) 116.5345 calculate D2E/DX2 analytically ! ! D19 D(2,1,23,21) -101.4819 calculate D2E/DX2 analytically ! ! D20 D(4,1,23,21) 24.0855 calculate D2E/DX2 analytically ! ! D21 D(5,1,23,21) 142.7974 calculate D2E/DX2 analytically ! ! D22 D(1,2,7,8) -166.6001 calculate D2E/DX2 analytically ! ! D23 D(1,2,7,9) 64.9007 calculate D2E/DX2 analytically ! ! D24 D(1,2,7,17) -51.6543 calculate D2E/DX2 analytically ! ! D25 D(12,2,7,8) -49.9072 calculate D2E/DX2 analytically ! ! D26 D(12,2,7,9) -178.4065 calculate D2E/DX2 analytically ! ! D27 D(12,2,7,17) 65.0386 calculate D2E/DX2 analytically ! ! D28 D(15,2,7,8) 71.9759 calculate D2E/DX2 analytically ! ! D29 D(15,2,7,9) -56.5234 calculate D2E/DX2 analytically ! ! D30 D(15,2,7,17) -173.0784 calculate D2E/DX2 analytically ! ! D31 D(1,2,15,13) -34.4312 calculate D2E/DX2 analytically ! ! D32 D(1,2,15,16) 159.4793 calculate D2E/DX2 analytically ! ! D33 D(7,2,15,13) 65.2505 calculate D2E/DX2 analytically ! ! D34 D(7,2,15,16) -100.8389 calculate D2E/DX2 analytically ! ! D35 D(12,2,15,13) 171.6776 calculate D2E/DX2 analytically ! ! D36 D(12,2,15,16) 5.5881 calculate D2E/DX2 analytically ! ! D37 D(9,3,4,1) 70.0287 calculate D2E/DX2 analytically ! ! D38 D(9,3,4,6) -54.9227 calculate D2E/DX2 analytically ! ! D39 D(9,3,4,22) -169.3527 calculate D2E/DX2 analytically ! ! D40 D(11,3,4,1) 172.579 calculate D2E/DX2 analytically ! ! D41 D(11,3,4,6) 47.6276 calculate D2E/DX2 analytically ! ! D42 D(11,3,4,22) -66.8023 calculate D2E/DX2 analytically ! ! D43 D(13,3,4,1) -32.6097 calculate D2E/DX2 analytically ! ! D44 D(13,3,4,6) -157.5611 calculate D2E/DX2 analytically ! ! D45 D(13,3,4,22) 88.0089 calculate D2E/DX2 analytically ! ! D46 D(4,3,9,7) -64.9026 calculate D2E/DX2 analytically ! ! D47 D(4,3,9,10) 166.598 calculate D2E/DX2 analytically ! ! D48 D(4,3,9,18) 51.6521 calculate D2E/DX2 analytically ! ! D49 D(11,3,9,7) 178.405 calculate D2E/DX2 analytically ! ! D50 D(11,3,9,10) 49.9056 calculate D2E/DX2 analytically ! ! D51 D(11,3,9,18) -65.0404 calculate D2E/DX2 analytically ! ! D52 D(13,3,9,7) 56.5217 calculate D2E/DX2 analytically ! ! D53 D(13,3,9,10) -71.9777 calculate D2E/DX2 analytically ! ! D54 D(13,3,9,18) 173.0763 calculate D2E/DX2 analytically ! ! D55 D(4,3,13,14) -159.4806 calculate D2E/DX2 analytically ! ! D56 D(4,3,13,15) 34.4297 calculate D2E/DX2 analytically ! ! D57 D(9,3,13,14) 100.842 calculate D2E/DX2 analytically ! ! D58 D(9,3,13,15) -65.2477 calculate D2E/DX2 analytically ! ! D59 D(11,3,13,14) -5.587 calculate D2E/DX2 analytically ! ! D60 D(11,3,13,15) -171.6768 calculate D2E/DX2 analytically ! ! D61 D(1,4,6,21) -24.0776 calculate D2E/DX2 analytically ! ! D62 D(3,4,6,21) 101.4889 calculate D2E/DX2 analytically ! ! D63 D(22,4,6,21) -142.7898 calculate D2E/DX2 analytically ! ! D64 D(4,6,21,19) -72.6349 calculate D2E/DX2 analytically ! ! D65 D(4,6,21,23) 26.0333 calculate D2E/DX2 analytically ! ! D66 D(2,7,9,3) 0.0006 calculate D2E/DX2 analytically ! ! D67 D(2,7,9,10) 101.1743 calculate D2E/DX2 analytically ! ! D68 D(2,7,9,18) -115.147 calculate D2E/DX2 analytically ! ! D69 D(8,7,9,3) -101.1746 calculate D2E/DX2 analytically ! ! D70 D(8,7,9,10) -0.0009 calculate D2E/DX2 analytically ! ! D71 D(8,7,9,18) 143.6778 calculate D2E/DX2 analytically ! ! D72 D(17,7,9,3) 115.148 calculate D2E/DX2 analytically ! ! D73 D(17,7,9,10) -143.6783 calculate D2E/DX2 analytically ! ! D74 D(17,7,9,18) 0.0004 calculate D2E/DX2 analytically ! ! D75 D(2,7,17,19) 109.4439 calculate D2E/DX2 analytically ! ! D76 D(8,7,17,19) -154.4478 calculate D2E/DX2 analytically ! ! D77 D(9,7,17,19) -5.6586 calculate D2E/DX2 analytically ! ! D78 D(3,9,18,19) -109.4438 calculate D2E/DX2 analytically ! ! D79 D(7,9,18,19) 5.6579 calculate D2E/DX2 analytically ! ! D80 D(10,9,18,19) 154.4484 calculate D2E/DX2 analytically ! ! D81 D(3,13,15,2) -0.0005 calculate D2E/DX2 analytically ! ! D82 D(3,13,15,16) 166.1614 calculate D2E/DX2 analytically ! ! D83 D(14,13,15,2) -166.1626 calculate D2E/DX2 analytically ! ! D84 D(14,13,15,16) -0.0007 calculate D2E/DX2 analytically ! ! D85 D(7,17,19,18) 9.0594 calculate D2E/DX2 analytically ! ! D86 D(7,17,19,20) 128.3795 calculate D2E/DX2 analytically ! ! D87 D(7,17,19,21) -110.4368 calculate D2E/DX2 analytically ! ! D88 D(9,18,19,17) -9.0592 calculate D2E/DX2 analytically ! ! D89 D(9,18,19,20) -128.3792 calculate D2E/DX2 analytically ! ! D90 D(9,18,19,21) 110.437 calculate D2E/DX2 analytically ! ! D91 D(17,19,21,6) 90.3194 calculate D2E/DX2 analytically ! ! D92 D(17,19,21,23) 27.6413 calculate D2E/DX2 analytically ! ! D93 D(18,19,21,6) -27.6406 calculate D2E/DX2 analytically ! ! D94 D(18,19,21,23) -90.3187 calculate D2E/DX2 analytically ! ! D95 D(20,19,21,6) -148.6607 calculate D2E/DX2 analytically ! ! D96 D(20,19,21,23) 148.6612 calculate D2E/DX2 analytically ! ! D97 D(6,21,23,1) -26.0367 calculate D2E/DX2 analytically ! ! D98 D(19,21,23,1) 72.6266 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 -2.138703 -0.472325 0.005992 2 6 0 -1.691970 -1.056608 -1.318633 3 6 0 -1.692576 1.672448 -1.316451 4 6 0 -2.139108 1.085852 0.007219 5 1 0 -1.449103 -0.835578 0.780621 6 1 0 -3.122139 1.489837 0.273051 7 6 0 -3.608153 -0.386280 -2.432556 8 1 0 -3.328169 -1.035561 -3.245302 9 6 0 -3.608502 1.002938 -2.431455 10 1 0 -3.328833 1.653657 -3.243159 11 1 0 -1.795088 2.752671 -1.409634 12 1 0 -1.794002 -2.136727 -1.413536 13 6 0 -0.750202 1.012623 -2.090553 14 1 0 -0.184810 1.553868 -2.846714 15 6 0 -0.749891 -0.395132 -2.091684 16 1 0 -0.184270 -0.934912 -2.848721 17 8 0 -4.691275 -0.840463 -1.683739 18 8 0 -4.691848 1.455386 -1.681910 19 6 0 -5.299898 0.306843 -1.098692 20 1 0 -6.376653 0.306745 -1.313643 21 1 0 -5.132378 0.306020 -0.012872 22 1 0 -1.449772 1.448244 0.782486 23 1 0 -3.121500 -0.877234 0.271287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515120 0.000000 3 C 2.558893 2.729057 0.000000 4 C 1.558177 2.558897 1.515120 0.000000 5 H 1.098887 2.124784 3.278290 2.183151 0.000000 6 H 2.211006 3.326143 2.145580 1.095546 2.909335 7 C 2.848368 2.315583 3.025473 3.205896 3.897162 8 H 3.507560 2.527774 3.705259 4.061176 4.447352 9 C 3.205909 3.025425 2.315653 2.848354 4.284924 10 H 4.061180 3.705220 2.527824 3.507536 5.091216 11 H 3.538738 3.811761 1.089070 2.214523 4.218110 12 H 2.214523 1.089070 3.811762 3.538737 2.574154 13 C 2.920360 2.400938 1.386605 2.516957 3.485391 14 H 4.007629 3.379519 2.151540 3.490452 4.523876 15 C 2.516943 1.386604 2.400942 2.920382 2.988817 16 H 3.490441 2.151542 3.379521 4.007651 3.844709 17 O 3.083235 3.029168 3.929608 3.617124 4.072441 18 O 3.617130 3.929549 3.029242 3.083211 4.672041 19 C 3.438107 3.863226 3.863297 3.438093 4.434587 20 H 4.506507 4.879038 4.879111 4.506492 5.474632 21 H 3.093261 3.924051 3.924115 3.093252 3.936927 22 H 2.183153 3.278361 2.124796 1.098887 2.283823 23 H 1.095547 2.145595 3.326201 2.211003 1.748733 6 7 8 9 10 6 H 0.000000 7 C 3.328113 0.000000 8 H 4.335769 1.077271 0.000000 9 C 2.790694 1.389219 2.212784 0.000000 10 H 3.526088 2.212790 2.689219 1.077271 0.000000 11 H 2.487417 3.766509 4.480036 2.719219 2.630973 12 H 4.214320 2.719119 2.630894 3.766440 4.479982 13 C 3.382373 3.200278 3.489185 2.878573 2.896336 14 H 4.285434 3.956638 4.092032 3.492510 3.170490 15 C 3.843519 2.878529 2.896291 3.200265 3.489179 16 H 4.925032 3.492444 3.170411 3.956607 4.092010 17 O 3.423670 1.392897 2.081970 2.264864 3.241708 18 O 2.507398 2.264862 3.241702 1.392898 2.081975 19 C 2.832629 2.263098 3.209002 2.263100 3.209009 20 H 3.809090 3.065427 3.850499 3.065428 3.850507 21 H 2.350369 2.942349 3.937463 2.942353 3.937468 22 H 1.748733 4.284926 5.091242 3.897156 4.447346 23 H 2.367072 2.790812 3.526213 3.328217 4.335865 11 12 13 14 15 11 H 0.000000 12 H 4.889400 0.000000 13 C 2.140842 3.386189 0.000000 14 H 2.468871 4.273639 1.088299 0.000000 15 C 3.386191 2.140843 1.407755 2.165176 0.000000 16 H 4.273637 2.468877 2.165176 2.488781 1.088299 17 O 4.623165 3.185514 4.373955 5.233886 3.987386 18 O 3.185640 4.623074 3.987430 4.656164 4.373940 19 C 4.285143 4.285028 4.709739 5.547502 4.709709 20 H 5.194469 5.194345 5.723530 6.499580 5.723497 21 H 4.367442 4.367336 4.900971 5.836628 4.900945 22 H 2.574134 4.218178 2.988899 3.844786 3.485502 23 H 4.214389 2.487408 3.843553 4.925072 3.382393 16 17 18 19 20 16 H 0.000000 17 O 4.656093 0.000000 18 O 5.233854 2.295850 0.000000 19 C 5.547450 1.424434 1.424436 0.000000 20 H 6.499521 2.072089 2.072092 1.098001 0.000000 21 H 5.836585 2.073835 2.073836 1.098667 1.800063 22 H 4.524002 4.672023 4.072389 4.434535 5.474572 23 H 4.285451 2.507523 3.423753 2.832719 3.809177 21 22 23 21 H 0.000000 22 H 3.936859 0.000000 23 H 2.350419 2.909270 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 0.792324 -0.779022 1.416731 2 6 0 1.194000 -1.364526 0.078288 3 6 0 1.194083 1.364531 0.078186 4 6 0 0.792312 0.779155 1.416657 5 1 0 1.507573 -1.141803 2.167971 6 1 0 -0.181104 1.183612 1.715148 7 6 0 -0.758508 -0.694643 -0.970946 8 1 0 -0.506239 -1.344674 -1.792123 9 6 0 -0.758506 0.694576 -0.971005 10 1 0 -0.506224 1.344545 -1.792228 11 1 0 1.088730 2.444702 -0.012398 12 1 0 1.088581 -2.444698 -0.012208 13 6 0 2.109666 0.703820 -0.726699 14 1 0 2.649358 1.244289 -1.501954 15 6 0 2.109621 -0.703935 -0.726651 16 1 0 2.649269 -1.244491 -1.501877 17 8 0 -1.815864 -1.147925 -0.185645 18 8 0 -1.815856 1.147925 -0.185734 19 6 0 -2.404151 0.000025 0.418626 20 1 0 -3.487542 0.000020 0.240110 21 1 0 -2.200109 0.000066 1.498180 22 1 0 1.507483 1.142020 2.167930 23 1 0 -0.181058 -1.183461 1.715361 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100705 1.0127401 0.9486781 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.497275037919 -1.472139070125 2.677234510181 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 1.497275037919 -1.472139070125 2.677234510181 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 1.497275037919 -1.472139070125 2.677234510181 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.497275037919 -1.472139070125 2.677234510181 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.256332908596 -2.578580884396 0.147942392248 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 2.256332908596 -2.578580884396 0.147942392248 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 2.256332908596 -2.578580884396 0.147942392248 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.256332908596 -2.578580884396 0.147942392248 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.256489707800 2.578589571314 0.147750961947 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 2.256489707800 2.578589571314 0.147750961947 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 2.256489707800 2.578589571314 0.147750961947 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.256489707800 2.578589571314 0.147750961947 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.497252687314 1.472388855975 2.677093661242 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 1.497252687314 1.472388855975 2.677093661242 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 1.497252687314 1.472388855975 2.677093661242 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.497252687314 1.472388855975 2.677093661242 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 2.848901031621 -2.157695124895 4.096870517990 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 2.848901031621 -2.157695124895 4.096870517990 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -0.342236643508 2.236701896386 3.241160662331 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -0.342236643508 2.236701896386 3.241160662331 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 -1.433372780969 -1.312685309417 -1.834821744201 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 -1.433372780969 -1.312685309417 -1.834821744201 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 -1.433372780969 -1.312685309417 -1.834821744201 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 -1.433372780969 -1.312685309417 -1.834821744201 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -0.956652990193 -2.541065984863 -3.386621943420 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 -0.956652990193 -2.541065984863 -3.386621943420 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 -1.433368915117 1.312558354695 -1.834934459382 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 28 SP 3 bf 83 - 86 -1.433368915117 1.312558354695 -1.834934459382 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 29 SP 1 bf 87 - 90 -1.433368915117 1.312558354695 -1.834934459382 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 -1.433368915117 1.312558354695 -1.834934459382 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -0.956624237969 2.540821096018 -3.386820620443 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -0.956624237969 2.540821096018 -3.386820620443 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 2.057402289417 4.619817265455 -0.023429270717 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 2.057402289417 4.619817265455 -0.023429270717 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 2.057120474454 -4.619810220831 -0.023069849296 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 2.057120474454 -4.619810220831 -0.023069849296 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 3.986691106224 1.330026448161 -1.373261834611 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 3.986691106224 1.330026448161 -1.373261834611 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 3.986691106224 1.330026448161 -1.373261834611 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 3.986691106224 1.330026448161 -1.373261834611 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 5.006561289869 2.351365750549 -2.838280924218 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 5.006561289869 2.351365750549 -2.838280924218 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 43 S 6 bf 120 - 120 3.986606137153 -1.330244241591 -1.373172277946 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 44 SP 3 bf 121 - 124 3.986606137153 -1.330244241591 -1.373172277946 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 45 SP 1 bf 125 - 128 3.986606137153 -1.330244241591 -1.373172277946 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 46 D 1 bf 129 - 134 3.986606137153 -1.330244241591 -1.373172277946 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 47 S 3 bf 135 - 135 5.006392074044 -2.351748025612 -2.838135462780 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 48 S 1 bf 136 - 136 5.006392074044 -2.351748025612 -2.838135462780 0.1612777588D+00 0.1000000000D+01 Atom O17 Shell 49 S 6 bf 137 - 137 -3.431485304337 -2.169263946899 -0.350817529033 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 O17 Shell 50 SP 3 bf 138 - 141 -3.431485304337 -2.169263946899 -0.350817529033 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 O17 Shell 51 SP 1 bf 142 - 145 -3.431485304337 -2.169263946899 -0.350817529033 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O17 Shell 52 D 1 bf 146 - 151 -3.431485304337 -2.169263946899 -0.350817529033 0.8000000000D+00 0.1000000000D+01 Atom O18 Shell 53 S 6 bf 152 - 152 -3.431471449131 2.169264200255 -0.350987042507 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 O18 Shell 54 SP 3 bf 153 - 156 -3.431471449131 2.169264200255 -0.350987042507 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 O18 Shell 55 SP 1 bf 157 - 160 -3.431471449131 2.169264200255 -0.350987042507 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O18 Shell 56 D 1 bf 161 - 166 -3.431471449131 2.169264200255 -0.350987042507 0.8000000000D+00 0.1000000000D+01 Atom C19 Shell 57 S 6 bf 167 - 167 -4.543186788357 0.000046413643 0.791088245834 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 C19 Shell 58 SP 3 bf 168 - 171 -4.543186788357 0.000046413643 0.791088245834 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 C19 Shell 59 SP 1 bf 172 - 175 -4.543186788357 0.000046413643 0.791088245834 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C19 Shell 60 D 1 bf 176 - 181 -4.543186788357 0.000046413643 0.791088245834 0.8000000000D+00 0.1000000000D+01 Atom H20 Shell 61 S 3 bf 182 - 182 -6.590500184396 0.000037212320 0.453741369575 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 62 S 1 bf 183 - 183 -6.590500184396 0.000037212320 0.453741369575 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 63 S 3 bf 184 - 184 -4.157602984504 0.000124915901 2.831149670453 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 64 S 1 bf 185 - 185 -4.157602984504 0.000124915901 2.831149670453 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 2.848729916186 2.158104757923 4.096793869978 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 2.848729916186 2.158104757923 4.096793869978 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -0.342150610654 -2.236416394767 3.241561820992 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -0.342150610654 -2.236416394767 3.241561820992 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5331599253 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= 1.05D-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=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668996 A.U. after 2 cycles NFock= 2 Conv=0.73D-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= 1.78D+02 8.74D+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= 2.96D+01 1.04D+00. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.55D-01 9.84D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.80D-04 4.83D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.04D-06 1.29D-04. 55 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.07D-10 3.72D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.83D-13 9.76D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.48D-16 2.97D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 405 with 72 vectors. Isotropic polarizability for W= 0.000000 101.28 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 -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18643 -10.18641 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01319 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73369 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58468 -0.53237 -0.51154 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44671 -0.44355 -0.44105 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38415 -0.37329 -0.35526 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28626 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08378 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17765 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22887 0.23612 0.24272 0.24912 Alpha virt. eigenvalues -- 0.30439 0.31363 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50830 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60744 0.61336 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71283 0.72293 0.74094 0.75190 Alpha virt. eigenvalues -- 0.77536 0.79575 0.79877 0.81070 0.82848 Alpha virt. eigenvalues -- 0.84209 0.85443 0.86451 0.88061 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89805 0.91384 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95123 1.00794 1.01439 1.02296 Alpha virt. eigenvalues -- 1.02724 1.09209 1.09920 1.11415 1.14921 Alpha virt. eigenvalues -- 1.15186 1.18945 1.20405 1.25127 1.26440 Alpha virt. eigenvalues -- 1.36727 1.37044 1.39833 1.42707 1.43216 Alpha virt. eigenvalues -- 1.43859 1.47574 1.49204 1.52643 1.58529 Alpha virt. eigenvalues -- 1.63998 1.66109 1.72044 1.72342 1.75846 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86001 1.87778 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93561 1.95825 1.97652 1.97837 Alpha virt. eigenvalues -- 1.98102 2.00054 2.01937 2.04158 2.08889 Alpha virt. eigenvalues -- 2.12024 2.14082 2.16022 2.23011 2.25488 Alpha virt. eigenvalues -- 2.26203 2.27988 2.29194 2.30960 2.31854 Alpha virt. eigenvalues -- 2.37118 2.40151 2.43437 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48408 2.52227 2.54538 2.59890 2.62740 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76593 2.80389 2.86686 2.87994 2.94457 Alpha virt. eigenvalues -- 3.10577 3.13119 4.00624 4.10577 4.12767 Alpha virt. eigenvalues -- 4.25202 4.26809 4.36206 4.37018 4.44857 Alpha virt. eigenvalues -- 4.48935 4.64966 4.87452 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 1 1 C 1S -0.00001 -0.00001 -0.00002 -0.00010 0.00014 2 2S -0.00003 -0.00005 -0.00005 -0.00012 0.00029 3 2PX 0.00003 0.00000 0.00006 0.00013 -0.00015 4 2PY -0.00001 -0.00001 -0.00004 -0.00004 -0.00001 5 2PZ 0.00002 -0.00003 0.00000 0.00020 -0.00027 6 3S 0.00041 0.00028 0.00051 -0.00023 -0.00029 7 3PX 0.00002 -0.00012 -0.00002 -0.00054 0.00141 8 3PY 0.00017 -0.00010 -0.00001 0.00019 -0.00084 9 3PZ -0.00044 0.00015 -0.00041 -0.00027 0.00056 10 4XX -0.00003 0.00000 -0.00003 -0.00006 0.00011 11 4YY 0.00000 -0.00001 -0.00002 -0.00010 0.00010 12 4ZZ 0.00000 -0.00003 0.00002 -0.00011 0.00016 13 4XY 0.00000 0.00000 0.00002 0.00001 0.00005 14 4XZ -0.00003 0.00002 -0.00003 -0.00001 0.00003 15 4YZ -0.00001 0.00000 0.00001 0.00004 0.00003 16 2 C 1S 0.00002 -0.00001 0.00004 -0.00011 0.00022 17 2S 0.00012 -0.00010 0.00012 -0.00041 0.00085 18 2PX 0.00000 -0.00002 -0.00003 0.00010 -0.00008 19 2PY 0.00000 0.00000 0.00006 -0.00008 0.00015 20 2PZ 0.00000 0.00001 0.00003 -0.00003 0.00010 21 3S -0.00097 0.00061 -0.00079 0.00149 -0.00369 22 3PX 0.00003 0.00013 0.00019 -0.00090 0.00076 23 3PY -0.00044 0.00021 -0.00067 0.00037 -0.00137 24 3PZ -0.00005 -0.00023 -0.00037 0.00000 0.00002 25 4XX -0.00001 0.00002 0.00004 -0.00005 0.00013 26 4YY 0.00001 -0.00001 0.00004 -0.00020 0.00028 27 4ZZ 0.00001 -0.00001 0.00003 -0.00013 0.00020 28 4XY 0.00000 0.00002 0.00002 -0.00007 0.00010 29 4XZ 0.00002 0.00000 0.00003 0.00009 -0.00012 30 4YZ -0.00001 -0.00001 -0.00002 -0.00003 0.00005 31 3 C 1S -0.00002 -0.00001 0.00004 -0.00011 -0.00022 32 2S -0.00014 -0.00006 0.00012 -0.00041 -0.00085 33 2PX 0.00000 -0.00002 -0.00003 0.00010 0.00008 34 2PY 0.00000 0.00000 -0.00006 0.00008 0.00015 35 2PZ 0.00000 0.00001 0.00003 -0.00003 -0.00010 36 3S 0.00110 0.00032 -0.00079 0.00148 0.00369 37 3PX 0.00001 0.00013 0.00019 -0.00090 -0.00076 38 3PY -0.00048 -0.00008 0.00067 -0.00036 -0.00137 39 3PZ -0.00002 -0.00024 -0.00037 0.00000 -0.00002 40 4XX 0.00002 0.00002 0.00004 -0.00005 -0.00013 41 4YY -0.00001 -0.00001 0.00004 -0.00020 -0.00028 42 4ZZ -0.00002 0.00000 0.00003 -0.00013 -0.00020 43 4XY -0.00001 -0.00001 -0.00002 0.00007 0.00010 44 4XZ -0.00002 0.00000 0.00003 0.00009 0.00012 45 4YZ 0.00000 0.00001 0.00002 0.00003 0.00005 46 4 C 1S 0.00001 -0.00001 -0.00002 -0.00010 -0.00014 47 2S 0.00002 -0.00006 -0.00005 -0.00012 -0.00029 48 2PX -0.00003 0.00001 0.00006 0.00013 0.00015 49 2PY -0.00001 0.00001 0.00004 0.00004 -0.00001 50 2PZ -0.00003 -0.00002 0.00000 0.00020 0.00028 51 3S -0.00032 0.00038 0.00051 -0.00023 0.00029 52 3PX -0.00006 -0.00011 -0.00002 -0.00054 -0.00141 53 3PY 0.00019 0.00005 0.00001 -0.00019 -0.00084 54 3PZ 0.00046 0.00002 -0.00041 -0.00027 -0.00056 55 4XX 0.00003 -0.00001 -0.00003 -0.00006 -0.00011 56 4YY 0.00000 -0.00001 -0.00002 -0.00010 -0.00010 57 4ZZ -0.00001 -0.00003 0.00002 -0.00011 -0.00016 58 4XY 0.00000 0.00000 -0.00002 -0.00001 0.00005 59 4XZ 0.00003 0.00001 -0.00003 -0.00001 -0.00003 60 4YZ -0.00001 0.00000 -0.00001 -0.00004 0.00003 61 5 H 1S 0.00002 -0.00002 0.00001 0.00005 -0.00013 62 2S 0.00011 -0.00005 0.00012 0.00049 -0.00082 63 6 H 1S 0.00009 0.00003 -0.00007 -0.00004 -0.00018 64 2S -0.00035 -0.00028 0.00010 -0.00027 -0.00023 65 7 C 1S -0.00001 0.00000 -0.00012 0.70266 -0.70175 66 2S -0.00014 0.00028 -0.00038 0.03463 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0.00000 0.00000 177 4YY 0.00000 -0.00812 0.00000 0.00000 0.00000 178 4ZZ 0.00000 0.00201 0.00000 0.00000 0.00000 179 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00386 0.03985 0.04872 0.00000 0.00026 183 2S 0.00315 0.02109 0.04010 0.00000 -0.00020 184 21 H 1S 0.09573 0.04348 0.00167 0.00000 0.04186 185 2S 0.05686 0.03017 0.00184 0.00000 0.02576 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00002 -0.00002 -0.00001 0.00000 188 23 H 1S 0.00000 -0.00011 0.00017 0.00009 -0.00022 189 2S -0.00001 -0.00101 0.00046 0.00062 0.00006 176 177 178 179 180 176 4XX 0.00335 177 4YY -0.00041 0.00343 178 4ZZ -0.00055 -0.00046 0.00350 179 4XY 0.00000 0.00000 0.00000 0.00248 180 4XZ 0.00000 0.00000 0.00000 0.00000 0.00106 181 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00896 -0.00137 -0.00146 0.00000 0.00049 183 2S 0.00902 -0.00240 -0.00536 0.00000 0.00008 184 21 H 1S -0.00142 -0.00145 0.00894 0.00000 0.00061 185 2S -0.00569 -0.00314 0.01031 0.00000 0.00010 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00004 0.00002 -0.00005 0.00002 0.00001 181 182 183 184 185 181 4YZ 0.00274 182 20 H 1S 0.00000 0.22350 183 2S 0.00000 0.11454 0.16574 184 21 H 1S 0.00000 -0.00073 -0.01186 0.22401 185 2S 0.00000 -0.01284 -0.04733 0.12138 0.19876 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00008 188 23 H 1S 0.00000 0.00000 0.00001 0.00000 0.00030 189 2S 0.00002 0.00001 0.00025 -0.00038 -0.00172 186 187 188 189 186 22 H 1S 0.21529 187 2S 0.11394 0.15893 188 23 H 1S 0.00000 0.00038 0.21593 189 2S 0.00041 0.00361 0.11187 0.16628 Gross orbital populations: 1 1 1 C 1S 1.99220 2 2S 0.68132 3 2PX 0.72499 4 2PY 0.68460 5 2PZ 0.69614 6 3S 0.58934 7 3PX 0.33283 8 3PY 0.27009 9 3PZ 0.28727 10 4XX 0.00505 11 4YY -0.00217 12 4ZZ -0.00062 13 4XY 0.00716 14 4XZ 0.00969 15 4YZ 0.00762 16 2 C 1S 1.99262 17 2S 0.70383 18 2PX 0.61236 19 2PY 0.72535 20 2PZ 0.68244 21 3S 0.59620 22 3PX 0.32767 23 3PY 0.24311 24 3PZ 0.25795 25 4XX -0.01515 26 4YY 0.01157 27 4ZZ -0.00535 28 4XY 0.00395 29 4XZ 0.00662 30 4YZ 0.00631 31 3 C 1S 1.99262 32 2S 0.70383 33 2PX 0.61235 34 2PY 0.72535 35 2PZ 0.68244 36 3S 0.59619 37 3PX 0.32768 38 3PY 0.24310 39 3PZ 0.25795 40 4XX -0.01515 41 4YY 0.01157 42 4ZZ -0.00535 43 4XY 0.00395 44 4XZ 0.00662 45 4YZ 0.00631 46 4 C 1S 1.99220 47 2S 0.68132 48 2PX 0.72499 49 2PY 0.68460 50 2PZ 0.69614 51 3S 0.58935 52 3PX 0.33284 53 3PY 0.27010 54 3PZ 0.28727 55 4XX 0.00505 56 4YY -0.00217 57 4ZZ -0.00062 58 4XY 0.00716 59 4XZ 0.00968 60 4YZ 0.00762 61 5 H 1S 0.52953 62 2S 0.32409 63 6 H 1S 0.53199 64 2S 0.32147 65 7 C 1S 1.99219 66 2S 0.70394 67 2PX 0.59317 68 2PY 0.75709 69 2PZ 0.65429 70 3S 0.49498 71 3PX 0.25386 72 3PY 0.17399 73 3PZ 0.26762 74 4XX -0.00743 75 4YY 0.00527 76 4ZZ -0.00003 77 4XY 0.01112 78 4XZ 0.01091 79 4YZ 0.01425 80 8 H 1S 0.52970 81 2S 0.30213 82 9 C 1S 1.99219 83 2S 0.70394 84 2PX 0.59317 85 2PY 0.75709 86 2PZ 0.65430 87 3S 0.49498 88 3PX 0.25387 89 3PY 0.17399 90 3PZ 0.26762 91 4XX -0.00743 92 4YY 0.00527 93 4ZZ -0.00003 94 4XY 0.01112 95 4XZ 0.01091 96 4YZ 0.01425 97 10 H 1S 0.52970 98 2S 0.30213 99 11 H 1S 0.53359 100 2S 0.34361 101 12 H 1S 0.53359 102 2S 0.34361 103 13 C 1S 1.99191 104 2S 0.70501 105 2PX 0.64895 106 2PY 0.74795 107 2PZ 0.68315 108 3S 0.50002 109 3PX 0.32197 110 3PY 0.20203 111 3PZ 0.30110 112 4XX -0.01176 113 4YY 0.00155 114 4ZZ -0.00528 115 4XY 0.00869 116 4XZ 0.00540 117 4YZ 0.00997 118 14 H 1S 0.53307 119 2S 0.35110 120 15 C 1S 1.99191 121 2S 0.70501 122 2PX 0.64895 123 2PY 0.74795 124 2PZ 0.68315 125 3S 0.50002 126 3PX 0.32196 127 3PY 0.20203 128 3PZ 0.30110 129 4XX -0.01176 130 4YY 0.00155 131 4ZZ -0.00528 132 4XY 0.00869 133 4XZ 0.00540 134 4YZ 0.00997 135 16 H 1S 0.53307 136 2S 0.35110 137 17 O 1S 1.99234 138 2S 0.89932 139 2PX 0.93697 140 2PY 0.96356 141 2PZ 1.01237 142 3S 1.00625 143 3PX 0.52121 144 3PY 0.55960 145 3PZ 0.56880 146 4XX 0.00128 147 4YY -0.00122 148 4ZZ -0.00484 149 4XY 0.00765 150 4XZ 0.00371 151 4YZ 0.00696 152 18 O 1S 1.99234 153 2S 0.89932 154 2PX 0.93697 155 2PY 0.96357 156 2PZ 1.01236 157 3S 1.00625 158 3PX 0.52122 159 3PY 0.55961 160 3PZ 0.56879 161 4XX 0.00128 162 4YY -0.00122 163 4ZZ -0.00484 164 4XY 0.00766 165 4XZ 0.00371 166 4YZ 0.00696 167 19 C 1S 1.99193 168 2S 0.70992 169 2PX 0.73000 170 2PY 0.53059 171 2PZ 0.72494 172 3S 0.45533 173 3PX 0.24763 174 3PY 0.09849 175 3PZ 0.23702 176 4XX 0.01406 177 4YY 0.00335 178 4ZZ 0.01373 179 4XY 0.01769 180 4XZ 0.00681 181 4YZ 0.01936 182 20 H 1S 0.54013 183 2S 0.30934 184 21 H 1S 0.54160 185 2S 0.31783 186 22 H 1S 0.52953 187 2S 0.32409 188 23 H 1S 0.53199 189 2S 0.32147 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.060581 0.374476 -0.033024 0.333679 0.375820 -0.027674 2 C 0.374476 4.999274 -0.022710 -0.033022 -0.039435 0.001388 3 C -0.033024 -0.022710 4.999261 0.374477 0.002384 -0.033817 4 C 0.333679 -0.033022 0.374477 5.060588 -0.034060 0.352745 5 H 0.375820 -0.039435 0.002384 -0.034060 0.602095 0.004405 6 H -0.027674 0.001388 -0.033817 0.352745 0.004405 0.605945 7 C -0.004122 0.109660 -0.006324 -0.014420 0.002064 0.000553 8 H 0.000461 -0.018629 0.001041 0.000286 -0.000059 -0.000050 9 C -0.014421 -0.006324 0.109655 -0.004119 0.000341 -0.010510 10 H 0.000286 0.001041 -0.018625 0.000461 0.000003 0.000522 11 H 0.005215 0.000137 0.361913 -0.051200 -0.000112 -0.000665 12 H -0.051200 0.361914 0.000137 0.005215 -0.000656 -0.000156 13 C -0.031230 -0.043944 0.553425 -0.023519 0.001688 0.003493 14 H -0.000156 0.006077 -0.052127 0.005698 -0.000001 -0.000199 15 C -0.023518 0.553414 -0.043944 -0.031231 -0.005864 0.001074 16 H 0.005698 -0.052127 0.006077 -0.000156 -0.000050 0.000017 17 O -0.004497 -0.010797 -0.000388 0.000320 0.000029 0.000124 18 O 0.000321 -0.000389 -0.010796 -0.004500 -0.000028 0.013082 19 C -0.000447 0.000261 0.000261 -0.000448 -0.000014 -0.000292 20 H 0.000065 -0.000074 -0.000074 0.000065 -0.000002 0.000259 21 H 0.000522 0.000714 0.000714 0.000523 0.000088 -0.001804 22 H -0.034061 0.002384 -0.039433 0.375820 -0.012447 -0.042569 23 H 0.352748 -0.033814 0.001389 -0.027675 -0.042568 -0.012411 7 8 9 10 11 12 1 C -0.004122 0.000461 -0.014421 0.000286 0.005215 -0.051200 2 C 0.109660 -0.018629 -0.006324 0.001041 0.000137 0.361914 3 C -0.006324 0.001041 0.109655 -0.018625 0.361913 0.000137 4 C -0.014420 0.000286 -0.004119 0.000461 -0.051200 0.005215 5 H 0.002064 -0.000059 0.000341 0.000003 -0.000112 -0.000656 6 H 0.000553 -0.000050 -0.010510 0.000522 -0.000665 -0.000156 7 C 4.923716 0.381030 0.490224 -0.042178 0.001099 -0.008903 8 H 0.381030 0.540701 -0.042178 -0.000191 -0.000034 -0.000380 9 C 0.490224 -0.042178 4.923718 0.381029 -0.008901 0.001100 10 H -0.042178 -0.000191 0.381029 0.540697 -0.000380 -0.000034 11 H 0.001099 -0.000034 -0.008901 -0.000380 0.613634 -0.000004 12 H -0.008903 -0.000380 0.001100 -0.000034 -0.000004 0.613633 13 C -0.022833 0.002106 -0.016892 -0.004214 -0.042416 0.007379 14 H -0.000074 0.000020 0.000631 0.000298 -0.007995 -0.000145 15 C -0.016898 -0.004214 -0.022836 0.002106 0.007379 -0.042416 16 H 0.000631 0.000298 -0.000074 0.000020 -0.000145 -0.007995 17 O 0.230645 -0.036733 -0.039175 0.002500 -0.000011 0.000524 18 O -0.039175 0.002500 0.230646 -0.036732 0.000523 -0.000011 19 C -0.058175 0.005649 -0.058175 0.005649 -0.000038 -0.000038 20 H 0.003982 0.000081 0.003982 0.000081 0.000000 0.000000 21 H 0.004887 -0.000394 0.004887 -0.000394 0.000009 0.000009 22 H 0.000341 0.000003 0.002064 -0.000059 -0.000657 -0.000112 23 H -0.010506 0.000522 0.000553 -0.000050 -0.000156 -0.000666 13 14 15 16 17 18 1 C -0.031230 -0.000156 -0.023518 0.005698 -0.004497 0.000321 2 C -0.043944 0.006077 0.553414 -0.052127 -0.010797 -0.000389 3 C 0.553425 -0.052127 -0.043944 0.006077 -0.000388 -0.010796 4 C -0.023519 0.005698 -0.031231 -0.000156 0.000320 -0.004500 5 H 0.001688 -0.000001 -0.005864 -0.000050 0.000029 -0.000028 6 H 0.003493 -0.000199 0.001074 0.000017 0.000124 0.013082 7 C -0.022833 -0.000074 -0.016898 0.000631 0.230645 -0.039175 8 H 0.002106 0.000020 -0.004214 0.000298 -0.036733 0.002500 9 C -0.016892 0.000631 -0.022836 -0.000074 -0.039175 0.230646 10 H -0.004214 0.000298 0.002106 0.000020 0.002500 -0.036732 11 H -0.042416 -0.007995 0.007379 -0.000145 -0.000011 0.000523 12 H 0.007379 -0.000145 -0.042416 -0.007995 0.000524 -0.000011 13 C 4.906220 0.367130 0.509928 -0.051751 0.000474 0.000580 14 H 0.367130 0.624220 -0.051751 -0.007408 0.000001 -0.000014 15 C 0.509928 -0.051751 4.906241 0.367131 0.000580 0.000474 16 H -0.051751 -0.007408 0.367131 0.624219 -0.000014 0.000001 17 O 0.000474 0.000001 0.000580 -0.000014 8.190569 -0.042485 18 O 0.000580 -0.000014 0.000474 0.000001 -0.042485 8.190565 19 C -0.000126 0.000000 -0.000126 0.000000 0.255655 0.255653 20 H 0.000006 0.000000 0.000006 0.000000 -0.035475 -0.035474 21 H -0.000062 0.000000 -0.000062 0.000000 -0.050938 -0.050938 22 H -0.005862 -0.000050 0.001688 -0.000001 -0.000028 0.000029 23 H 0.001074 0.000017 0.003493 -0.000199 0.013078 0.000124 19 20 21 22 23 1 C -0.000447 0.000065 0.000522 -0.034061 0.352748 2 C 0.000261 -0.000074 0.000714 0.002384 -0.033814 3 C 0.000261 -0.000074 0.000714 -0.039433 0.001389 4 C -0.000448 0.000065 0.000523 0.375820 -0.027675 5 H -0.000014 -0.000002 0.000088 -0.012447 -0.042568 6 H -0.000292 0.000259 -0.001804 -0.042569 -0.012411 7 C -0.058175 0.003982 0.004887 0.000341 -0.010506 8 H 0.005649 0.000081 -0.000394 0.000003 0.000522 9 C -0.058175 0.003982 0.004887 0.002064 0.000553 10 H 0.005649 0.000081 -0.000394 -0.000059 -0.000050 11 H -0.000038 0.000000 0.000009 -0.000657 -0.000156 12 H -0.000038 0.000000 0.000009 -0.000112 -0.000666 13 C -0.000126 0.000006 -0.000062 -0.005862 0.001074 14 H 0.000000 0.000000 0.000000 -0.000050 0.000017 15 C -0.000126 0.000006 -0.000062 0.001688 0.003493 16 H 0.000000 0.000000 0.000000 -0.000001 -0.000199 17 O 0.255655 -0.035475 -0.050938 -0.000028 0.013078 18 O 0.255653 -0.035474 -0.050938 0.000029 0.000124 19 C 4.669060 0.366221 0.360625 -0.000014 -0.000292 20 H 0.366221 0.618317 -0.072754 -0.000002 0.000259 21 H 0.360625 -0.072754 0.665520 0.000088 -0.001803 22 H -0.000014 -0.000002 0.000088 0.602096 0.004405 23 H -0.000292 0.000259 -0.001803 0.004405 0.605942 Mulliken charges: 1 1 C -0.285522 2 C -0.149473 3 C -0.149469 4 C -0.285527 5 H 0.146379 6 H 0.146541 7 C 0.074774 8 H 0.168164 9 C 0.074774 10 H 0.168163 11 H 0.122803 12 H 0.122805 13 C -0.110654 14 H 0.115827 15 C -0.110653 16 H 0.115826 17 O -0.473958 18 O -0.473957 19 C 0.199152 20 H 0.150529 21 H 0.140560 22 H 0.146376 23 H 0.146537 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007394 2 C -0.026668 3 C -0.026666 4 C 0.007391 7 C 0.242938 9 C 0.242938 13 C 0.005173 15 C 0.005173 17 O -0.473958 18 O -0.473957 19 C 0.490242 APT charges: 1 1 C 0.068943 2 C 0.123520 3 C 0.123507 4 C 0.068939 5 H -0.041895 6 H -0.021292 7 C 0.345736 8 H 0.008164 9 C 0.345738 10 H 0.008166 11 H -0.027092 12 H -0.027090 13 C -0.099174 14 H 0.001911 15 C -0.099203 16 H 0.001912 17 O -0.678490 18 O -0.678506 19 C 0.788451 20 H -0.078365 21 H -0.070691 22 H -0.041895 23 H -0.021296 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.005753 2 C 0.096431 3 C 0.096415 4 C 0.005753 7 C 0.353900 9 C 0.353904 13 C -0.097263 15 C -0.097291 17 O -0.678490 18 O -0.678506 19 C 0.639395 Electronic spatial extent (au): = 1462.8797 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2912 Y= 0.0000 Z= -0.2505 Tot= 0.3841 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0613 YY= -66.2575 ZZ= -61.0980 XY= 0.0000 XZ= -2.5920 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5891 YY= -1.7852 ZZ= 3.3743 XY= 0.0000 XZ= -2.5920 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3330 YYY= -0.0005 ZZZ= -4.5893 XYY= 4.5858 XXY= 0.0006 XXZ= 2.3229 XZZ= -4.2930 YZZ= 0.0001 YYZ= -4.6297 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3537 YYYY= -454.0213 ZZZZ= -400.8064 XXXY= -0.0006 XXXZ= -25.2437 YYYX= 0.0007 YYYZ= 0.0005 ZZZX= 1.4210 ZZZY= -0.0009 XXYY= -270.3074 XXZZ= -230.4600 YYZZ= -137.0169 XXYZ= 0.0009 YYXZ= -2.4751 ZZXY= 0.0002 N-N= 6.505331599253D+02 E-N=-2.466034866819D+03 KE= 4.958567170020D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176835 29.026209 2 O -19.176831 29.026293 3 O -10.292297 15.888379 4 O -10.238598 15.880970 5 O -10.238016 15.892084 6 O -10.186435 15.890011 7 O -10.186413 15.884503 8 O -10.180368 15.882764 9 O -10.180192 15.889178 10 O -10.169363 15.876087 11 O -10.168861 15.885790 12 O -1.107169 2.296510 13 O -1.013195 2.785727 14 O -0.829083 1.400528 15 O -0.765909 1.721688 16 O -0.733695 1.473752 17 O -0.728676 1.513929 18 O -0.643758 1.895231 19 O -0.614530 1.756559 20 O -0.603988 1.457186 21 O -0.584675 1.408521 22 O -0.532373 1.336093 23 O -0.511537 1.178829 24 O -0.494177 0.996020 25 O -0.470195 1.352494 26 O -0.446713 1.573909 27 O -0.443552 1.142804 28 O -0.441050 1.573961 29 O -0.405579 1.357444 30 O -0.397902 1.212977 31 O -0.389633 1.719179 32 O -0.384146 1.292278 33 O -0.373287 1.574948 34 O -0.355257 2.366862 35 O -0.348816 1.413646 36 O -0.328580 1.796860 37 O -0.319424 1.470117 38 O -0.317078 1.391308 39 O -0.286258 1.368467 40 O -0.198004 1.279522 41 O -0.185597 1.798743 42 V -0.006986 1.479531 43 V 0.010187 1.673707 44 V 0.083784 0.940037 45 V 0.112324 0.984463 46 V 0.119132 1.770429 47 V 0.122472 1.842662 48 V 0.123160 1.000002 49 V 0.135170 1.073443 50 V 0.144245 1.535428 51 V 0.145259 1.041207 52 V 0.163940 1.653324 53 V 0.171443 1.388441 54 V 0.177647 1.367763 55 V 0.192699 1.270979 56 V 0.197768 2.353269 57 V 0.203002 1.219672 58 V 0.228871 1.314586 59 V 0.236119 1.143558 60 V 0.242718 1.412529 61 V 0.249117 1.439818 62 V 0.304390 1.683469 63 V 0.313626 1.479595 64 V 0.326618 1.752244 65 V 0.370134 2.525688 66 V 0.432160 1.929594 67 V 0.473980 1.814286 68 V 0.477973 1.842652 69 V 0.491399 1.616006 70 V 0.508302 2.036345 71 V 0.523168 2.095555 72 V 0.546530 2.522642 73 V 0.547873 1.755772 74 V 0.548669 2.108139 75 V 0.568905 2.371518 76 V 0.579347 2.171890 77 V 0.607436 2.323834 78 V 0.613355 1.950981 79 V 0.618228 1.942447 80 V 0.636306 2.358898 81 V 0.663091 2.521669 82 V 0.678634 2.532034 83 V 0.712831 2.399505 84 V 0.722928 2.418495 85 V 0.740943 2.512540 86 V 0.751901 2.579592 87 V 0.775360 2.174440 88 V 0.795752 2.393721 89 V 0.798774 2.614827 90 V 0.810698 2.533157 91 V 0.828476 2.500809 92 V 0.842091 2.285711 93 V 0.854433 2.766062 94 V 0.864506 2.706418 95 V 0.880608 2.597118 96 V 0.884453 2.489110 97 V 0.885198 2.710984 98 V 0.887090 2.868333 99 V 0.898055 2.577257 100 V 0.913841 2.700578 101 V 0.937169 2.656015 102 V 0.940299 2.589387 103 V 0.951232 2.714957 104 V 1.007937 2.256273 105 V 1.014393 2.336134 106 V 1.022959 2.836234 107 V 1.027240 2.465107 108 V 1.092085 3.076112 109 V 1.099202 2.654250 110 V 1.114146 2.823439 111 V 1.149210 2.616000 112 V 1.151856 2.999959 113 V 1.189448 2.470874 114 V 1.204051 2.548120 115 V 1.251270 2.394752 116 V 1.264398 2.522642 117 V 1.367270 2.620171 118 V 1.370444 2.851784 119 V 1.398335 2.557570 120 V 1.427075 2.655312 121 V 1.432161 2.569736 122 V 1.438593 2.643714 123 V 1.475739 2.604530 124 V 1.492044 2.727388 125 V 1.526425 2.731797 126 V 1.585286 2.729114 127 V 1.639984 2.848152 128 V 1.661086 2.867821 129 V 1.720438 2.847495 130 V 1.723417 2.956275 131 V 1.758455 2.890047 132 V 1.770893 3.084048 133 V 1.794192 3.089685 134 V 1.860012 3.080349 135 V 1.877776 3.223076 136 V 1.885339 3.369060 137 V 1.908419 3.243901 138 V 1.935613 3.247700 139 V 1.958247 3.419530 140 V 1.976516 3.549593 141 V 1.978374 3.699572 142 V 1.981020 3.551402 143 V 2.000540 3.502507 144 V 2.019370 3.666332 145 V 2.041584 3.521352 146 V 2.088895 3.490918 147 V 2.120237 3.689744 148 V 2.140820 3.517862 149 V 2.160222 3.640679 150 V 2.230108 3.505950 151 V 2.254876 3.549624 152 V 2.262030 3.557643 153 V 2.279884 3.600172 154 V 2.291940 3.680077 155 V 2.309600 3.817624 156 V 2.318544 3.601894 157 V 2.371180 3.779162 158 V 2.401509 3.844972 159 V 2.434365 3.875124 160 V 2.448091 3.771400 161 V 2.451439 3.854177 162 V 2.484077 3.927508 163 V 2.522266 3.909293 164 V 2.545385 4.007303 165 V 2.598901 4.362547 166 V 2.627404 4.427862 167 V 2.645180 4.262195 168 V 2.675689 4.223218 169 V 2.692960 4.304454 170 V 2.694418 4.369071 171 V 2.736157 4.291620 172 V 2.765931 4.303061 173 V 2.803890 4.577631 174 V 2.866863 4.485893 175 V 2.879940 4.651902 176 V 2.944566 4.768116 177 V 3.105770 4.916565 178 V 3.131192 4.838741 179 V 4.006237 10.862515 180 V 4.105769 10.794563 181 V 4.127666 10.147708 182 V 4.252017 10.394679 183 V 4.268091 10.250143 184 V 4.362064 10.479356 185 V 4.370178 10.258841 186 V 4.448573 10.340550 187 V 4.489349 10.367748 188 V 4.649656 10.705343 189 V 4.874519 11.552601 Total kinetic energy from orbitals= 4.958567170020D+02 Exact polarizability: 121.188 0.000 96.577 -6.401 0.000 86.090 Approx polarizability: 204.011 -0.001 180.117 -8.212 -0.001 127.239 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 --- -528.8219 -6.6001 0.0007 0.0010 0.0012 1.2843 Low frequencies --- 12.4819 98.5209 123.2522 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.6067703 5.1133905 9.0124883 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 -- -528.8218 98.5161 123.2486 Red. masses -- 6.9480 4.2689 2.4721 Frc consts -- 1.1448 0.0244 0.0221 IR Inten -- 0.4123 0.0098 10.1012 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 -0.07 0.15 0.02 0.03 0.00 0.04 2 6 0.33 -0.08 0.14 -0.19 0.06 0.01 -0.01 0.00 0.03 3 6 0.33 0.08 0.14 0.19 0.06 -0.01 -0.01 0.00 0.03 4 6 0.00 0.00 -0.02 0.07 0.15 -0.02 0.03 0.00 0.04 5 1 -0.11 0.02 0.10 -0.07 0.10 -0.02 0.06 0.01 0.02 6 1 -0.03 0.01 -0.14 0.09 0.24 -0.08 0.04 0.01 0.08 7 6 -0.28 0.10 -0.20 0.05 0.06 -0.06 0.00 0.00 -0.02 8 1 0.23 -0.15 0.19 0.07 0.18 -0.15 0.04 0.00 -0.01 9 6 -0.28 -0.10 -0.20 -0.05 0.06 0.06 0.00 0.00 -0.02 10 1 0.23 0.15 0.19 -0.07 0.18 0.15 0.04 0.00 -0.01 11 1 0.16 0.06 0.05 0.31 0.06 -0.07 -0.02 0.00 0.03 12 1 0.16 -0.06 0.05 -0.31 0.06 0.07 -0.02 0.00 0.03 13 6 0.01 0.06 0.03 0.08 -0.09 -0.02 -0.02 0.00 0.02 14 1 -0.16 -0.01 -0.14 0.14 -0.17 -0.03 -0.03 0.00 0.01 15 6 0.01 -0.06 0.03 -0.08 -0.09 0.02 -0.02 0.00 0.02 16 1 -0.16 0.01 -0.14 -0.14 -0.17 0.03 -0.03 0.00 0.01 17 8 -0.03 -0.02 0.03 0.03 -0.08 -0.15 -0.09 0.01 -0.13 18 8 -0.03 0.02 0.03 -0.03 -0.08 0.15 -0.09 -0.01 -0.13 19 6 -0.04 0.00 0.01 0.00 -0.18 0.00 0.18 0.00 0.15 20 1 -0.04 0.00 0.01 0.00 -0.18 0.00 0.11 0.00 0.63 21 1 -0.04 0.00 0.01 0.00 -0.30 0.00 0.67 0.00 0.06 22 1 -0.11 -0.02 0.10 0.07 0.10 0.02 0.06 -0.01 0.02 23 1 -0.03 -0.01 -0.14 -0.09 0.24 0.08 0.04 -0.01 0.08 4 5 6 A A A Frequencies -- 135.1345 173.0501 200.0818 Red. masses -- 4.5138 4.0374 1.8499 Frc consts -- 0.0486 0.0712 0.0436 IR Inten -- 0.0262 0.4443 0.0462 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.05 0.21 0.00 0.11 0.16 0.01 0.05 2 6 0.21 -0.07 0.16 0.04 0.00 0.06 0.00 -0.02 0.01 3 6 -0.21 -0.07 -0.16 0.04 0.00 0.06 0.00 -0.02 -0.01 4 6 0.03 0.01 -0.05 0.21 0.00 0.11 -0.16 0.01 -0.05 5 1 -0.20 0.04 0.23 0.30 -0.01 0.02 0.42 0.21 -0.10 6 1 0.10 0.05 0.13 0.24 -0.02 0.23 -0.31 -0.16 -0.31 7 6 -0.06 0.07 -0.09 0.02 0.00 0.09 -0.01 0.02 0.00 8 1 0.09 0.09 -0.06 0.09 0.01 0.10 0.00 0.03 -0.01 9 6 0.06 0.07 0.09 0.02 0.00 0.09 0.01 0.02 0.00 10 1 -0.09 0.09 0.06 0.09 -0.01 0.10 0.00 0.03 0.01 11 1 -0.28 -0.08 -0.22 0.04 0.00 0.07 0.03 -0.01 -0.02 12 1 0.28 -0.08 0.22 0.04 0.00 0.07 -0.03 -0.01 0.02 13 6 -0.08 -0.02 -0.08 -0.05 0.00 -0.06 0.02 -0.03 0.02 14 1 -0.16 -0.05 -0.15 -0.15 0.00 -0.13 0.06 -0.02 0.06 15 6 0.08 -0.02 0.08 -0.05 0.00 -0.06 -0.02 -0.03 -0.02 16 1 0.16 -0.05 0.15 -0.15 0.00 -0.13 -0.06 -0.02 -0.06 17 8 -0.08 0.02 -0.18 -0.12 0.00 -0.09 -0.04 0.01 -0.05 18 8 0.08 0.02 0.18 -0.12 0.00 -0.09 0.04 0.01 0.05 19 6 0.00 -0.02 0.00 -0.19 0.00 -0.15 0.00 0.00 0.00 20 1 0.00 0.06 0.00 -0.17 0.00 -0.27 0.00 0.05 0.00 21 1 0.00 -0.21 0.00 -0.30 0.00 -0.13 0.00 -0.05 0.00 22 1 0.20 0.04 -0.23 0.30 0.01 0.02 -0.42 0.21 0.10 23 1 -0.10 0.05 -0.13 0.24 0.02 0.23 0.31 -0.16 0.31 7 8 9 A A A Frequencies -- 244.2544 278.3675 369.6560 Red. masses -- 6.9582 4.5426 3.0234 Frc consts -- 0.2446 0.2074 0.2434 IR Inten -- 0.3914 0.2555 0.6299 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.08 -0.05 0.00 0.00 -0.11 -0.13 0.00 -0.04 2 6 -0.06 0.10 -0.08 0.05 0.01 -0.10 0.12 -0.01 0.04 3 6 0.06 0.10 0.08 0.05 -0.01 -0.10 0.12 0.01 0.04 4 6 0.04 0.08 0.05 0.00 0.00 -0.11 -0.13 0.00 -0.04 5 1 -0.05 0.00 -0.07 -0.02 0.01 -0.09 -0.32 0.00 0.15 6 1 0.05 0.10 0.06 -0.01 0.00 -0.14 -0.19 0.01 -0.28 7 6 -0.12 -0.25 0.00 -0.05 -0.01 0.12 0.12 0.00 0.16 8 1 -0.22 -0.31 0.01 -0.08 0.03 0.07 0.18 0.01 0.17 9 6 0.12 -0.25 0.00 -0.05 0.01 0.12 0.12 0.00 0.16 10 1 0.22 -0.31 -0.01 -0.08 -0.03 0.07 0.18 -0.01 0.17 11 1 0.00 0.09 0.06 0.08 -0.01 -0.12 0.20 0.03 0.08 12 1 0.00 0.09 -0.06 0.08 0.01 -0.12 0.20 -0.03 0.08 13 6 0.02 0.12 0.03 0.25 0.00 0.08 -0.04 0.00 -0.12 14 1 0.02 0.14 0.05 0.46 0.00 0.23 -0.15 0.02 -0.18 15 6 -0.02 0.12 -0.03 0.25 0.00 0.08 -0.04 0.00 -0.12 16 1 -0.02 0.14 -0.05 0.46 0.00 0.23 -0.15 -0.02 -0.18 17 8 -0.31 -0.06 -0.10 -0.17 0.01 -0.01 -0.03 0.01 -0.03 18 8 0.31 -0.06 0.10 -0.17 -0.01 -0.01 -0.03 -0.01 -0.03 19 6 0.00 0.05 0.00 -0.13 0.00 0.05 0.00 0.00 0.01 20 1 0.00 0.35 0.00 -0.14 0.00 0.13 -0.01 0.00 0.07 21 1 0.00 -0.08 0.00 -0.04 0.00 0.04 0.05 0.00 0.00 22 1 0.05 0.00 0.07 -0.02 -0.01 -0.09 -0.32 0.00 0.15 23 1 -0.05 0.10 -0.06 -0.01 0.00 -0.14 -0.19 -0.01 -0.28 10 11 12 A A A Frequencies -- 507.8299 539.4782 592.9180 Red. masses -- 4.7173 4.0279 3.8953 Frc consts -- 0.7168 0.6907 0.8068 IR Inten -- 6.5674 0.8391 0.0386 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.11 -0.05 -0.03 -0.15 0.16 0.01 0.06 -0.04 2 6 0.11 -0.05 0.02 -0.02 0.03 0.14 0.10 -0.03 -0.01 3 6 -0.11 -0.05 -0.02 0.02 0.03 -0.14 -0.10 -0.04 0.01 4 6 -0.02 0.11 0.05 0.03 -0.15 -0.16 -0.01 0.06 0.04 5 1 -0.10 0.10 0.06 -0.09 -0.09 0.25 -0.17 0.03 0.11 6 1 0.02 0.10 0.17 0.08 -0.09 -0.12 0.05 0.08 0.25 7 6 -0.20 0.00 -0.17 0.00 0.00 0.03 0.19 0.00 0.18 8 1 -0.13 -0.03 -0.12 0.10 -0.05 0.11 0.24 -0.04 0.23 9 6 0.20 0.00 0.17 0.00 0.00 -0.03 -0.19 0.00 -0.18 10 1 0.13 -0.03 0.12 -0.10 -0.05 -0.11 -0.24 -0.04 -0.23 11 1 0.03 -0.03 -0.06 -0.01 0.05 0.10 0.05 -0.02 -0.02 12 1 -0.03 -0.03 0.06 0.01 0.05 -0.10 -0.05 -0.02 0.02 13 6 0.14 -0.04 0.20 0.21 0.14 0.00 0.04 -0.06 0.16 14 1 0.31 0.03 0.37 0.45 0.05 0.11 0.18 0.04 0.33 15 6 -0.14 -0.04 -0.20 -0.21 0.14 0.00 -0.04 -0.06 -0.16 16 1 -0.31 0.03 -0.37 -0.45 0.05 -0.11 -0.18 0.04 -0.33 17 8 0.06 -0.03 0.06 -0.01 -0.01 -0.01 -0.05 0.03 -0.06 18 8 -0.06 -0.03 -0.06 0.01 -0.01 0.01 0.05 0.03 0.06 19 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 20 1 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 22 1 0.10 0.10 -0.06 0.09 -0.09 -0.25 0.17 0.03 -0.11 23 1 -0.02 0.10 -0.17 -0.08 -0.09 0.12 -0.05 0.08 -0.25 13 14 15 A A A Frequencies -- 595.6405 707.3937 745.7555 Red. masses -- 5.4318 1.2350 5.6446 Frc consts -- 1.1354 0.3641 1.8496 IR Inten -- 0.8943 31.6001 1.8727 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.05 0.20 0.00 0.00 0.02 0.02 -0.01 0.00 2 6 0.02 0.31 0.02 0.01 -0.05 0.01 0.01 -0.01 0.01 3 6 0.02 -0.31 0.02 0.01 0.05 0.01 0.01 0.01 0.01 4 6 -0.05 -0.05 0.20 0.00 0.00 0.02 0.02 0.01 0.00 5 1 -0.14 -0.11 0.20 -0.01 -0.01 0.02 -0.05 -0.04 0.05 6 1 -0.09 0.04 -0.04 0.00 -0.02 0.02 -0.03 -0.04 -0.07 7 6 -0.05 -0.02 -0.07 0.01 -0.02 -0.03 0.09 0.02 -0.09 8 1 -0.20 0.00 -0.14 -0.26 0.06 -0.19 -0.14 -0.22 0.04 9 6 -0.05 0.02 -0.07 0.01 0.02 -0.03 0.09 -0.02 -0.09 10 1 -0.20 0.00 -0.14 -0.26 -0.06 -0.19 -0.14 0.22 0.04 11 1 0.04 -0.30 0.09 0.39 0.11 0.24 -0.20 -0.02 -0.13 12 1 0.04 0.30 0.09 0.39 -0.11 0.24 -0.20 0.02 -0.13 13 6 0.14 -0.03 -0.17 -0.04 -0.02 -0.04 0.03 0.01 0.04 14 1 0.03 0.21 -0.08 0.31 0.03 0.24 -0.27 -0.07 -0.22 15 6 0.14 0.03 -0.17 -0.04 0.02 -0.04 0.03 -0.01 0.04 16 1 0.03 -0.21 -0.08 0.31 -0.03 0.24 -0.27 0.07 -0.22 17 8 -0.01 0.00 0.01 -0.01 0.04 0.00 0.00 0.36 0.00 18 8 -0.01 0.00 0.01 -0.01 -0.04 0.00 0.00 -0.36 0.00 19 6 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.13 0.00 0.13 20 1 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.15 0.00 0.10 21 1 -0.02 0.00 0.01 -0.03 0.00 0.02 -0.26 0.00 0.18 22 1 -0.14 0.11 0.20 -0.01 0.01 0.02 -0.05 0.04 0.05 23 1 -0.09 -0.04 -0.04 0.00 0.02 0.02 -0.03 0.04 -0.07 16 17 18 A A A Frequencies -- 782.8945 811.9929 834.9197 Red. masses -- 1.2027 1.8122 1.4812 Frc consts -- 0.4343 0.7040 0.6083 IR Inten -- 8.7264 0.0033 19.2699 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.02 -0.03 0.02 -0.03 0.02 -0.01 0.06 2 6 -0.02 0.05 0.00 -0.02 -0.06 -0.01 0.02 0.02 0.01 3 6 -0.02 -0.05 0.00 0.02 -0.06 0.01 -0.02 0.02 -0.01 4 6 -0.03 -0.03 -0.02 0.03 0.02 0.03 -0.02 -0.01 -0.06 5 1 0.15 0.12 -0.15 0.06 0.03 -0.11 -0.07 0.02 0.15 6 1 0.07 0.09 0.16 0.00 0.04 -0.10 0.03 0.01 0.05 7 6 -0.01 0.02 0.00 0.08 -0.07 -0.02 0.08 -0.06 -0.05 8 1 0.36 -0.21 0.32 -0.18 0.05 -0.21 -0.36 0.21 -0.42 9 6 -0.01 -0.02 0.00 -0.08 -0.07 0.02 -0.08 -0.06 0.05 10 1 0.37 0.21 0.32 0.18 0.05 0.21 0.36 0.21 0.42 11 1 0.06 -0.03 0.08 -0.47 -0.14 -0.25 0.17 0.05 0.10 12 1 0.06 0.03 0.08 0.47 -0.14 0.25 -0.17 0.05 -0.10 13 6 -0.03 0.00 -0.03 0.10 0.04 0.02 -0.06 -0.01 0.00 14 1 0.22 0.09 0.21 -0.15 0.00 -0.17 0.14 0.04 0.18 15 6 -0.03 0.00 -0.03 -0.10 0.04 -0.02 0.06 -0.01 0.00 16 1 0.22 -0.09 0.21 0.15 0.00 0.17 -0.14 0.04 -0.18 17 8 0.01 0.03 0.00 0.04 0.05 -0.03 0.00 0.01 0.01 18 8 0.01 -0.03 0.00 -0.04 0.05 0.03 0.00 0.01 -0.01 19 6 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.03 0.00 20 1 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.08 0.00 21 1 -0.02 0.00 0.01 0.00 0.01 0.00 0.00 0.06 0.00 22 1 0.15 -0.12 -0.15 -0.06 0.03 0.11 0.07 0.02 -0.15 23 1 0.07 -0.09 0.16 0.00 0.04 0.10 -0.03 0.01 -0.05 19 20 21 A A A Frequencies -- 840.1783 855.6450 875.8237 Red. masses -- 2.2463 1.4310 3.2617 Frc consts -- 0.9342 0.6173 1.4741 IR Inten -- 0.0201 0.2016 20.3570 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.14 -0.10 -0.05 0.06 -0.08 -0.02 0.01 0.01 2 6 -0.03 0.08 0.05 0.02 0.05 0.05 0.00 -0.04 -0.01 3 6 -0.03 -0.08 0.05 0.02 -0.05 0.05 0.00 -0.04 0.01 4 6 0.11 -0.14 -0.10 -0.05 -0.06 -0.08 0.02 0.01 -0.01 5 1 -0.21 -0.15 0.06 0.22 0.31 -0.21 0.00 0.03 0.00 6 1 -0.08 -0.41 -0.35 0.13 0.18 0.17 0.01 0.04 -0.05 7 6 0.00 0.00 -0.01 0.01 -0.01 0.01 0.00 0.17 0.08 8 1 0.04 -0.04 0.03 -0.18 0.12 -0.16 -0.35 0.38 -0.20 9 6 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 0.17 -0.08 10 1 0.04 0.04 0.03 -0.18 -0.12 -0.16 0.35 0.38 0.20 11 1 -0.01 -0.07 0.24 0.14 -0.03 0.18 -0.21 -0.07 -0.09 12 1 -0.01 0.07 0.24 0.14 0.03 0.18 0.21 -0.07 0.09 13 6 -0.05 -0.01 0.05 0.02 -0.01 0.04 0.04 0.02 0.03 14 1 -0.03 0.02 0.09 -0.26 0.01 -0.14 -0.13 0.01 -0.10 15 6 -0.05 0.01 0.05 0.02 0.01 0.04 -0.04 0.02 -0.03 16 1 -0.03 -0.02 0.09 -0.26 -0.01 -0.14 0.13 0.01 0.10 17 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 0.11 18 8 0.00 0.01 0.00 0.00 0.00 0.00 0.13 -0.11 -0.11 19 6 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 -0.12 0.00 20 1 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.16 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 22 1 -0.21 0.15 0.06 0.22 -0.31 -0.21 0.00 0.03 0.00 23 1 -0.08 0.41 -0.35 0.13 -0.18 0.17 -0.01 0.04 0.05 22 23 24 A A A Frequencies -- 924.8033 948.6826 961.8722 Red. masses -- 2.2214 3.1666 1.2944 Frc consts -- 1.1194 1.6791 0.7056 IR Inten -- 0.6116 48.4186 1.5861 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 0.14 0.01 -0.01 -0.04 0.00 -0.04 0.02 2 6 -0.02 -0.12 -0.09 0.00 0.03 0.02 -0.05 0.01 -0.06 3 6 0.02 -0.12 0.09 0.00 0.03 -0.02 -0.05 -0.01 -0.06 4 6 0.05 0.04 -0.14 -0.01 -0.01 0.04 0.00 0.04 0.02 5 1 -0.05 0.20 0.21 0.00 -0.05 -0.05 -0.02 -0.15 -0.02 6 1 0.09 0.24 -0.28 -0.02 -0.06 0.06 -0.03 -0.01 -0.01 7 6 -0.03 0.00 0.01 -0.04 -0.01 0.03 0.00 -0.03 -0.03 8 1 0.01 -0.10 0.11 -0.39 -0.20 0.06 0.12 -0.20 0.15 9 6 0.03 0.00 -0.01 0.04 -0.01 -0.03 0.00 0.03 -0.03 10 1 -0.01 -0.10 -0.11 0.39 -0.20 -0.06 0.12 0.20 0.15 11 1 0.05 -0.11 0.25 -0.06 0.02 -0.08 0.50 0.07 0.15 12 1 -0.05 -0.11 -0.25 0.06 0.02 0.08 0.50 -0.07 0.15 13 6 -0.04 0.04 0.04 -0.02 -0.01 -0.04 0.03 -0.03 0.04 14 1 -0.22 0.24 0.07 0.22 -0.03 0.11 -0.24 -0.10 -0.20 15 6 0.04 0.04 -0.04 0.02 -0.01 0.04 0.03 0.03 0.04 16 1 0.22 0.24 -0.07 -0.22 -0.03 -0.11 -0.24 0.10 -0.20 17 8 0.01 0.04 -0.01 -0.03 0.16 0.03 -0.01 -0.02 0.01 18 8 -0.01 0.04 0.01 0.03 0.16 -0.03 -0.01 0.02 0.01 19 6 0.00 -0.06 0.00 0.00 -0.32 0.00 -0.01 0.00 0.01 20 1 0.00 -0.12 0.00 0.00 -0.47 0.00 0.00 0.00 0.00 21 1 0.00 -0.05 0.00 0.00 -0.19 0.00 -0.02 0.00 0.01 22 1 0.05 0.20 -0.21 0.00 -0.05 0.05 -0.02 0.15 -0.02 23 1 -0.09 0.24 0.28 0.02 -0.06 -0.06 -0.03 0.01 -0.01 25 26 27 A A A Frequencies -- 962.4940 1007.0705 1012.0955 Red. masses -- 1.7863 5.4125 1.7601 Frc consts -- 0.9750 3.2342 1.0623 IR Inten -- 12.9718 19.6645 7.3889 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.06 -0.01 0.02 -0.01 -0.02 -0.03 0.08 2 6 0.01 0.10 0.02 0.02 -0.03 0.04 -0.05 0.09 -0.04 3 6 -0.01 0.10 -0.02 0.02 0.03 0.04 0.05 0.09 0.04 4 6 -0.02 -0.04 -0.06 -0.01 -0.02 -0.01 0.02 -0.03 -0.08 5 1 -0.06 -0.08 0.12 0.04 0.12 0.00 -0.01 -0.05 0.06 6 1 0.02 -0.06 0.09 0.02 0.04 0.00 0.04 -0.01 -0.05 7 6 -0.01 -0.01 -0.01 0.21 -0.06 -0.18 -0.02 0.02 -0.01 8 1 -0.07 -0.04 -0.01 0.15 -0.24 -0.08 0.08 -0.01 0.05 9 6 0.01 -0.01 0.01 0.21 0.06 -0.18 0.02 0.02 0.01 10 1 0.07 -0.04 0.01 0.15 0.24 -0.08 -0.08 -0.01 -0.05 11 1 0.13 0.11 -0.01 -0.23 0.00 -0.02 -0.49 0.00 -0.34 12 1 -0.13 0.11 0.01 -0.23 0.00 -0.02 0.49 0.00 0.33 13 6 0.03 -0.04 0.12 0.00 0.01 -0.03 -0.08 -0.06 0.05 14 1 -0.51 -0.13 -0.33 0.09 0.01 0.04 0.15 0.02 0.27 15 6 -0.03 -0.04 -0.12 0.00 -0.01 -0.03 0.08 -0.06 -0.05 16 1 0.51 -0.13 0.33 0.09 -0.01 0.04 -0.15 0.02 -0.27 17 8 0.00 0.02 0.00 -0.05 -0.17 0.02 0.01 -0.01 0.00 18 8 0.00 0.02 0.00 -0.05 0.16 0.02 -0.01 -0.01 0.00 19 6 0.00 -0.03 0.00 -0.27 0.00 0.27 0.00 0.02 0.00 20 1 0.00 -0.06 0.00 -0.27 0.00 0.26 0.00 0.02 0.00 21 1 0.00 -0.03 0.00 -0.26 0.00 0.27 0.00 0.00 0.00 22 1 0.06 -0.08 -0.12 0.04 -0.12 0.00 0.01 -0.05 -0.06 23 1 -0.02 -0.06 -0.09 0.02 -0.04 0.00 -0.04 -0.01 0.05 28 29 30 A A A Frequencies -- 1022.2372 1053.6317 1071.1435 Red. masses -- 2.7683 1.9941 2.0400 Frc consts -- 1.7044 1.3043 1.3790 IR Inten -- 5.1887 5.9469 96.9606 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.15 0.06 0.17 0.01 0.01 0.01 -0.01 -0.02 2 6 -0.05 -0.13 -0.02 -0.07 -0.04 -0.05 0.03 0.00 0.04 3 6 -0.05 0.13 -0.02 0.07 -0.04 0.05 0.03 0.00 0.04 4 6 -0.03 -0.15 0.06 -0.17 0.01 -0.01 0.01 0.01 -0.02 5 1 -0.03 0.17 0.06 -0.25 -0.05 0.38 0.00 0.12 0.05 6 1 -0.05 -0.32 0.23 0.02 0.13 0.44 0.03 0.10 -0.06 7 6 -0.01 -0.02 0.00 -0.03 0.01 0.03 0.04 -0.11 -0.03 8 1 0.01 -0.13 0.09 -0.06 0.00 0.03 -0.29 -0.50 0.16 9 6 -0.01 0.02 0.00 0.03 0.01 -0.03 0.04 0.11 -0.03 10 1 0.01 0.13 0.09 0.06 0.00 -0.03 -0.29 0.50 0.16 11 1 -0.15 0.17 0.33 -0.13 -0.07 -0.06 -0.14 -0.03 -0.08 12 1 -0.15 -0.17 0.33 0.13 -0.07 0.06 -0.14 0.03 -0.08 13 6 0.11 0.11 -0.07 0.03 0.02 -0.06 -0.01 -0.03 0.00 14 1 -0.03 0.07 -0.21 0.00 0.01 -0.08 0.05 -0.08 0.01 15 6 0.11 -0.11 -0.07 -0.03 0.02 0.06 -0.01 0.03 0.00 16 1 -0.03 -0.07 -0.21 0.00 0.01 0.08 0.05 0.08 0.01 17 8 -0.01 0.00 0.01 0.02 -0.01 -0.01 -0.08 0.00 0.06 18 8 -0.01 0.00 0.01 -0.02 -0.01 0.01 -0.08 0.00 0.06 19 6 0.03 0.00 -0.03 0.00 0.02 0.00 0.12 0.00 -0.13 20 1 0.03 0.00 -0.03 0.00 -0.02 0.00 0.12 0.00 -0.11 21 1 0.01 0.00 -0.02 0.00 -0.05 0.00 0.09 0.00 -0.11 22 1 -0.03 -0.17 0.06 0.25 -0.05 -0.38 0.00 -0.12 0.05 23 1 -0.05 0.32 0.23 -0.02 0.13 -0.44 0.03 -0.10 -0.06 31 32 33 A A A Frequencies -- 1095.3062 1111.4549 1158.1907 Red. masses -- 3.1550 1.7231 1.4830 Frc consts -- 2.2301 1.2541 1.1721 IR Inten -- 0.6399 0.6255 6.9894 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.01 0.02 -0.11 -0.05 0.00 0.00 0.00 2 6 0.02 0.01 0.02 -0.04 0.00 0.06 0.00 0.00 0.00 3 6 -0.02 0.01 -0.02 -0.04 0.00 0.06 0.00 0.00 0.00 4 6 0.04 0.00 0.01 0.02 0.11 -0.05 0.00 0.00 0.00 5 1 0.05 0.01 -0.08 0.03 -0.24 -0.11 0.01 -0.03 -0.02 6 1 -0.01 -0.05 -0.09 0.01 0.16 -0.12 -0.01 -0.03 0.02 7 6 -0.13 0.00 0.21 0.01 -0.01 0.00 0.02 0.01 -0.01 8 1 -0.58 0.12 -0.04 -0.03 -0.03 0.00 0.02 0.01 -0.01 9 6 0.13 0.00 -0.21 0.01 0.01 0.00 0.02 -0.01 -0.01 10 1 0.58 0.12 0.04 -0.03 0.03 0.00 0.02 -0.01 -0.01 11 1 0.04 0.03 0.01 -0.10 0.03 0.31 0.02 0.00 -0.02 12 1 -0.04 0.03 -0.01 -0.10 -0.03 0.31 0.02 0.00 -0.02 13 6 -0.02 -0.01 0.01 0.04 0.10 -0.03 0.00 0.00 0.00 14 1 0.01 -0.01 0.02 -0.13 0.47 0.10 -0.01 0.02 0.01 15 6 0.02 -0.01 -0.01 0.04 -0.10 -0.03 0.00 0.00 0.00 16 1 -0.01 -0.01 -0.02 -0.13 -0.47 0.10 -0.01 -0.02 0.01 17 8 0.10 -0.04 -0.10 -0.01 0.00 0.00 0.02 0.01 0.05 18 8 -0.10 -0.04 0.10 -0.01 0.00 0.00 0.02 -0.01 0.05 19 6 0.00 0.12 0.00 0.01 0.00 -0.01 -0.12 0.00 -0.14 20 1 0.00 -0.16 0.00 0.01 0.00 -0.01 -0.27 0.00 0.65 21 1 0.00 -0.19 0.00 0.01 0.00 -0.01 0.61 0.00 -0.29 22 1 -0.05 0.01 0.08 0.03 0.24 -0.11 0.01 0.03 -0.02 23 1 0.01 -0.05 0.09 0.01 -0.16 -0.12 -0.01 0.03 0.02 34 35 36 A A A Frequencies -- 1184.5442 1184.7832 1206.1962 Red. masses -- 1.1409 1.1724 1.8404 Frc consts -- 0.9432 0.9696 1.5776 IR Inten -- 47.0127 0.0017 208.2526 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 0.01 -0.01 -0.01 0.02 0.00 -0.01 2 6 0.02 0.00 -0.01 -0.04 -0.04 0.05 -0.01 -0.01 0.00 3 6 0.02 0.00 -0.01 0.04 -0.04 -0.05 -0.01 0.01 0.00 4 6 -0.01 -0.02 0.00 -0.01 -0.01 0.01 0.02 0.00 -0.01 5 1 0.02 -0.03 -0.05 0.01 -0.10 -0.05 -0.07 0.27 0.20 6 1 -0.06 -0.28 0.19 -0.01 -0.06 0.04 0.02 0.01 -0.02 7 6 0.03 0.01 -0.01 0.00 0.00 0.00 -0.06 -0.05 0.05 8 1 0.00 0.03 -0.05 0.00 0.00 0.01 -0.31 -0.31 0.18 9 6 0.03 -0.01 -0.01 0.00 0.00 0.00 -0.06 0.05 0.05 10 1 0.00 -0.03 -0.05 0.00 0.00 -0.01 -0.31 0.31 0.18 11 1 0.18 -0.02 -0.37 0.29 -0.05 -0.46 0.10 0.00 -0.18 12 1 0.18 0.02 -0.37 -0.29 -0.05 0.46 0.10 0.00 -0.18 13 6 -0.01 0.02 0.01 -0.02 0.03 0.02 0.00 0.01 0.00 14 1 -0.17 0.38 0.15 -0.16 0.36 0.15 -0.10 0.23 0.09 15 6 -0.01 -0.02 0.01 0.02 0.03 -0.02 0.00 -0.01 0.00 16 1 -0.17 -0.38 0.15 0.16 0.36 -0.15 -0.10 -0.23 0.09 17 8 -0.03 0.00 0.02 0.00 0.00 0.00 0.10 -0.02 -0.08 18 8 -0.03 0.00 0.02 0.00 0.00 0.00 0.10 0.02 -0.08 19 6 0.04 0.00 -0.01 0.00 0.00 0.00 -0.09 0.00 0.06 20 1 0.04 0.00 -0.06 0.00 0.02 0.00 -0.09 0.00 0.09 21 1 -0.05 0.00 0.01 0.00 -0.02 0.00 0.03 0.00 0.03 22 1 0.02 0.03 -0.05 -0.01 -0.10 0.05 -0.07 -0.27 0.20 23 1 -0.06 0.28 0.19 0.01 -0.06 -0.04 0.02 -0.01 -0.02 37 38 39 A A A Frequencies -- 1208.1131 1236.3027 1298.8963 Red. masses -- 1.0528 1.1805 1.0918 Frc consts -- 0.9053 1.0631 1.0853 IR Inten -- 0.0164 22.2970 3.1957 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 0.00 0.00 -0.05 -0.01 -0.02 2 6 0.00 0.00 0.00 -0.04 -0.01 -0.02 -0.02 0.00 -0.01 3 6 0.00 0.00 0.00 -0.04 0.01 -0.02 0.02 0.00 0.01 4 6 0.00 0.00 0.00 0.04 0.00 0.00 0.05 -0.01 0.02 5 1 0.00 0.01 0.00 -0.10 0.41 0.33 -0.04 0.51 0.21 6 1 0.00 -0.01 0.00 0.06 0.22 -0.21 -0.07 -0.40 0.14 7 6 0.00 0.00 0.01 0.01 0.01 -0.03 0.01 0.01 -0.01 8 1 -0.02 -0.03 0.02 0.21 0.15 -0.07 -0.03 -0.05 0.02 9 6 0.00 0.00 -0.01 0.01 -0.01 -0.03 -0.01 0.01 0.01 10 1 0.02 -0.03 -0.02 0.21 -0.15 -0.07 0.03 -0.05 -0.02 11 1 -0.01 0.00 0.01 0.10 0.02 -0.03 0.01 -0.01 -0.04 12 1 0.01 0.00 -0.01 0.10 -0.02 -0.03 -0.01 -0.01 0.04 13 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 14 1 0.00 -0.01 0.00 -0.05 0.14 0.05 -0.02 0.02 0.00 15 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 16 1 0.00 -0.01 0.00 -0.05 -0.14 0.05 0.02 0.02 0.00 17 8 0.02 0.01 0.02 -0.03 0.01 0.03 0.00 0.00 0.00 18 8 -0.02 0.01 -0.02 -0.03 -0.01 0.03 0.00 0.00 0.00 19 6 0.00 -0.03 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 20 1 0.00 0.71 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 21 1 0.00 -0.70 0.00 0.02 0.00 -0.02 0.00 0.03 0.00 22 1 0.00 0.01 0.00 -0.10 -0.41 0.33 0.04 0.51 -0.21 23 1 0.00 -0.01 0.00 0.06 -0.22 -0.21 0.07 -0.40 -0.14 40 41 42 A A A Frequencies -- 1307.2807 1318.7107 1371.3559 Red. masses -- 1.2655 1.9469 1.3132 Frc consts -- 1.2743 1.9947 1.4551 IR Inten -- 0.0002 6.0249 0.8590 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.01 0.12 0.08 -0.02 0.08 0.06 2 6 0.00 0.00 0.00 0.05 -0.02 -0.10 -0.02 -0.01 0.03 3 6 0.00 0.00 0.00 0.05 0.02 -0.10 0.02 -0.01 -0.03 4 6 0.00 0.00 0.01 -0.01 -0.12 0.08 0.02 0.08 -0.06 5 1 -0.01 0.05 0.03 0.07 -0.23 -0.17 0.08 -0.24 -0.18 6 1 -0.01 -0.04 0.01 0.09 0.42 -0.34 -0.06 -0.36 0.27 7 6 -0.06 -0.06 0.05 0.02 0.03 0.01 0.00 0.00 0.00 8 1 0.38 0.46 -0.23 -0.16 -0.08 0.04 0.00 0.00 0.00 9 6 0.06 -0.06 -0.05 0.02 -0.03 0.01 0.00 0.00 0.00 10 1 -0.38 0.46 0.23 -0.16 0.08 0.04 0.00 0.00 0.00 11 1 0.00 0.00 0.00 -0.02 0.02 -0.02 -0.17 -0.01 0.28 12 1 0.00 0.00 0.00 -0.02 -0.02 -0.02 0.17 -0.01 -0.28 13 6 0.00 0.00 0.00 -0.05 0.05 0.05 0.02 -0.04 -0.02 14 1 -0.01 0.01 0.00 -0.09 0.14 0.09 -0.11 0.24 0.09 15 6 0.00 0.00 0.00 -0.05 -0.05 0.05 -0.02 -0.04 0.02 16 1 0.01 0.01 0.00 -0.09 -0.14 0.09 0.11 0.24 -0.09 17 8 -0.01 0.03 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 18 8 0.01 0.03 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 19 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.25 0.00 0.01 0.00 -0.03 0.00 -0.03 0.00 21 1 0.00 -0.28 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 22 1 0.01 0.05 -0.03 0.07 0.23 -0.17 -0.08 -0.24 0.18 23 1 0.01 -0.04 -0.01 0.09 -0.42 -0.34 0.06 -0.36 -0.27 43 44 45 A A A Frequencies -- 1403.4391 1453.8223 1464.5508 Red. masses -- 1.5892 2.5662 1.3329 Frc consts -- 1.8442 3.1957 1.6844 IR Inten -- 2.7746 81.0521 4.2216 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 -0.09 0.01 -0.07 0.00 0.00 -0.01 0.00 2 6 -0.04 0.04 0.09 0.02 0.05 -0.08 0.00 0.00 0.00 3 6 0.04 0.04 -0.09 0.02 -0.05 -0.08 0.00 0.00 0.00 4 6 -0.03 -0.05 0.09 0.01 0.07 0.00 0.00 -0.01 0.00 5 1 -0.07 0.16 0.11 -0.02 0.24 0.17 0.02 0.02 -0.01 6 1 0.01 0.24 -0.16 -0.07 -0.20 0.11 0.02 0.05 0.00 7 6 0.00 0.00 0.00 0.07 0.21 -0.01 0.04 0.03 -0.03 8 1 -0.01 0.00 -0.01 -0.39 -0.15 0.17 -0.10 -0.14 0.05 9 6 0.00 0.00 0.00 0.07 -0.21 -0.01 -0.04 0.03 0.03 10 1 0.01 0.00 0.01 -0.39 0.15 0.17 0.10 -0.14 -0.05 11 1 -0.21 0.05 0.30 -0.04 -0.03 0.27 -0.01 0.00 0.00 12 1 0.21 0.05 -0.30 -0.04 0.03 0.27 0.01 0.00 0.00 13 6 0.01 -0.06 0.00 -0.03 0.06 0.03 0.00 0.00 0.00 14 1 -0.20 0.39 0.16 0.05 -0.07 0.00 0.00 0.01 0.01 15 6 -0.01 -0.06 0.00 -0.03 -0.06 0.03 0.00 0.00 0.00 16 1 0.20 0.39 -0.16 0.05 0.07 0.00 0.00 0.01 -0.01 17 8 0.00 0.00 0.00 -0.02 -0.03 0.00 -0.04 -0.02 0.03 18 8 0.00 0.00 0.00 -0.02 0.03 0.00 0.04 -0.02 -0.03 19 6 0.00 -0.01 0.00 0.02 0.00 -0.02 0.00 0.12 0.00 20 1 0.00 0.04 0.00 0.02 0.00 0.01 0.00 -0.64 0.00 21 1 0.00 0.04 0.00 -0.02 0.00 -0.01 0.00 -0.70 0.00 22 1 0.07 0.16 -0.11 -0.02 -0.24 0.17 -0.02 0.02 0.01 23 1 -0.01 0.24 0.16 -0.07 0.20 0.11 -0.02 0.05 0.00 46 47 48 A A A Frequencies -- 1482.8116 1521.1440 1540.2815 Red. masses -- 1.9114 1.1015 1.2956 Frc consts -- 2.4762 1.5017 1.8110 IR Inten -- 17.0296 1.3326 6.2115 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.01 -0.01 -0.04 0.04 0.01 0.04 -0.05 2 6 -0.09 0.00 0.12 0.01 0.01 -0.01 -0.02 -0.02 0.02 3 6 -0.09 0.00 0.12 -0.01 0.01 0.01 -0.02 0.02 0.02 4 6 0.01 -0.03 -0.01 0.01 -0.04 -0.04 0.01 -0.04 -0.05 5 1 0.06 -0.05 -0.10 0.36 0.25 -0.21 -0.35 -0.26 0.18 6 1 0.01 0.09 -0.17 0.23 0.26 0.37 0.23 0.26 0.34 7 6 0.01 0.07 0.00 0.00 0.00 0.00 0.01 0.06 -0.01 8 1 -0.11 -0.04 0.06 0.01 0.01 0.00 -0.06 -0.03 0.05 9 6 0.01 -0.07 0.00 0.00 0.00 0.00 0.01 -0.06 -0.01 10 1 -0.11 0.04 0.06 -0.01 0.01 0.00 -0.06 0.03 0.05 11 1 0.30 0.00 -0.41 0.02 0.01 -0.02 0.00 0.02 -0.03 12 1 0.30 0.00 -0.41 -0.02 0.01 0.02 0.00 -0.02 -0.03 13 6 0.02 0.11 -0.03 0.02 -0.01 -0.02 0.02 -0.06 -0.02 14 1 0.20 -0.23 -0.18 -0.02 0.06 0.01 -0.03 0.05 0.02 15 6 0.02 -0.11 -0.03 -0.02 -0.01 0.02 0.02 0.06 -0.02 16 1 0.20 0.23 -0.18 0.02 0.06 -0.01 -0.03 -0.05 0.02 17 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 18 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 19 6 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 20 1 0.00 0.00 0.01 0.00 0.03 0.00 0.01 0.00 -0.08 21 1 -0.01 0.00 0.00 0.00 0.02 0.00 0.09 0.00 -0.02 22 1 0.06 0.05 -0.10 -0.36 0.25 0.21 -0.35 0.26 0.18 23 1 0.01 -0.09 -0.17 -0.23 0.26 -0.37 0.23 -0.26 0.34 49 50 51 A A A Frequencies -- 1559.5852 1583.0526 1601.7099 Red. masses -- 2.9911 1.0960 3.6474 Frc consts -- 4.2865 1.6183 5.5132 IR Inten -- 8.0784 7.1277 1.9660 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.03 0.00 -0.01 0.00 0.02 0.00 -0.03 2 6 0.05 0.08 -0.06 0.00 0.00 0.00 -0.14 -0.08 0.17 3 6 0.05 -0.08 -0.06 0.00 0.00 0.00 0.14 -0.08 -0.17 4 6 0.01 0.01 -0.03 0.00 0.01 0.00 -0.02 0.00 0.03 5 1 -0.28 -0.08 0.22 0.04 0.03 -0.03 0.11 0.06 -0.09 6 1 0.14 0.07 0.37 -0.03 -0.04 -0.03 0.04 0.01 0.23 7 6 0.00 -0.13 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 8 1 0.09 0.06 -0.14 0.00 0.00 -0.01 0.02 0.00 0.01 9 6 0.00 0.13 0.01 0.01 0.00 0.00 0.01 0.00 0.00 10 1 0.09 -0.06 -0.14 0.00 0.00 -0.01 -0.02 0.00 -0.01 11 1 0.06 -0.09 -0.02 0.00 0.00 0.00 -0.14 -0.10 0.25 12 1 0.06 0.09 -0.02 0.00 0.00 0.00 0.14 -0.10 -0.25 13 6 -0.07 0.22 0.05 0.00 0.00 0.00 -0.16 0.12 0.16 14 1 0.15 -0.21 -0.10 0.00 0.00 0.00 0.09 -0.45 -0.04 15 6 -0.07 -0.22 0.05 0.00 0.00 0.00 0.16 0.12 -0.16 16 1 0.15 0.21 -0.10 0.00 0.00 0.00 -0.09 -0.45 0.04 17 8 0.00 0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 18 8 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 19 6 -0.01 0.00 0.01 -0.06 0.00 0.06 0.00 0.00 0.00 20 1 0.00 0.00 -0.04 0.09 0.00 -0.68 0.00 0.00 0.00 21 1 0.03 0.00 0.00 0.70 0.00 -0.12 0.00 0.00 0.00 22 1 -0.28 0.08 0.22 0.04 -0.03 -0.03 -0.11 0.06 0.09 23 1 0.14 -0.07 0.37 -0.03 0.04 -0.03 -0.04 0.01 -0.23 52 53 54 A A A Frequencies -- 3017.4196 3020.9116 3036.3426 Red. masses -- 1.0737 1.0553 1.0695 Frc consts -- 5.7595 5.6743 5.8096 IR Inten -- 20.5765 106.7123 72.4718 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.04 0.00 0.00 0.00 -0.02 0.02 -0.04 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 0.03 0.02 0.04 0.00 0.00 0.00 -0.02 -0.02 -0.04 5 1 0.46 -0.22 0.47 0.02 -0.01 0.01 0.45 -0.21 0.45 6 1 0.12 -0.04 -0.02 -0.04 0.01 0.01 -0.19 0.07 0.04 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 11 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 12 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.03 0.00 0.06 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.52 0.00 0.11 -0.01 0.00 0.00 21 1 0.00 0.00 0.00 -0.19 0.00 -0.82 0.01 0.00 0.05 22 1 -0.46 -0.22 -0.47 0.02 0.01 0.01 0.45 0.21 0.45 23 1 -0.12 -0.04 0.02 -0.04 -0.01 0.01 -0.19 -0.07 0.04 55 56 57 A A A Frequencies -- 3061.1881 3069.1175 3087.3872 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1577 6.0495 6.1418 IR Inten -- 86.4760 7.6576 35.9237 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.06 0.02 -0.01 -0.06 -0.02 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 -0.06 0.02 0.01 -0.06 0.02 0.00 5 1 0.00 0.00 0.00 -0.07 0.04 -0.08 0.12 -0.07 0.14 6 1 0.06 -0.02 -0.02 0.62 -0.25 -0.18 0.60 -0.24 -0.18 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.03 0.00 12 1 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.08 0.00 -0.06 0.00 0.00 0.00 0.01 0.00 0.01 20 1 0.84 0.00 0.15 0.00 0.00 0.00 -0.05 0.00 -0.01 21 1 0.09 0.00 0.50 0.00 0.00 0.00 -0.02 0.00 -0.09 22 1 0.00 0.00 0.00 0.07 0.04 0.08 0.12 0.07 0.14 23 1 0.06 0.02 -0.02 -0.62 -0.25 0.18 0.60 0.24 -0.18 58 59 60 A A A Frequencies -- 3153.4882 3159.2491 3171.8829 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3508 6.3937 6.4743 IR Inten -- 4.9214 5.7966 49.5595 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 -0.01 -0.04 0.00 0.01 0.05 0.00 -0.01 -0.04 0.00 3 6 0.01 -0.04 0.00 0.01 -0.05 0.00 0.01 -0.04 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 -0.01 6 1 -0.02 0.01 0.01 -0.03 0.01 0.01 -0.01 0.00 0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.05 0.50 -0.04 -0.07 0.63 -0.06 -0.05 0.49 -0.04 12 1 0.05 0.50 0.04 -0.07 -0.63 -0.06 0.05 0.49 0.04 13 6 0.02 0.02 -0.03 0.01 0.01 -0.02 -0.02 -0.02 0.03 14 1 -0.25 -0.25 0.35 -0.15 -0.15 0.21 0.25 0.25 -0.36 15 6 -0.02 0.02 0.03 0.01 -0.01 -0.02 0.02 -0.02 -0.03 16 1 0.25 -0.25 -0.35 -0.15 0.15 0.21 -0.25 0.25 0.36 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 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 1 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.01 23 1 0.02 0.01 -0.01 -0.03 -0.01 0.01 0.01 0.00 -0.01 61 62 63 A A A Frequencies -- 3185.8074 3290.9006 3307.6396 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9544 7.0985 IR Inten -- 30.7697 0.0858 1.5884 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 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 0.03 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 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.02 -0.04 -0.05 0.02 -0.04 -0.05 8 1 0.00 0.00 0.00 -0.18 0.43 0.53 -0.18 0.43 0.53 9 6 0.00 0.00 0.00 -0.02 -0.04 0.05 0.02 0.04 -0.05 10 1 0.00 0.00 0.00 0.18 0.43 -0.53 -0.18 -0.43 0.53 11 1 0.03 -0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.03 0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.32 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 22 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 944.855831782.037821902.37465 X 0.99987 0.00000 -0.01599 Y 0.00000 1.00000 0.00001 Z 0.01599 -0.00001 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09167 0.04860 0.04553 Rotational constants (GHZ): 1.91007 1.01274 0.94868 1 imaginary frequencies ignored. Zero-point vibrational energy 509188.5 (Joules/Mol) 121.69898 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.74 177.33 194.43 248.98 287.87 (Kelvin) 351.43 400.51 531.85 730.65 776.19 853.08 856.99 1017.78 1072.97 1126.41 1168.28 1201.26 1208.83 1231.08 1260.11 1330.58 1364.94 1383.92 1384.81 1448.95 1456.18 1470.77 1515.94 1541.13 1575.90 1599.13 1666.38 1704.29 1704.64 1735.45 1738.20 1778.76 1868.82 1880.88 1897.33 1973.07 2019.23 2091.72 2107.16 2133.43 2188.58 2216.12 2243.89 2277.66 2304.50 4341.39 4346.41 4368.61 4404.36 4415.77 4442.06 4537.16 4545.45 4563.63 4583.66 4734.87 4758.95 Zero-point correction= 0.193940 (Hartree/Particle) Thermal correction to Energy= 0.203260 Thermal correction to Enthalpy= 0.204204 Thermal correction to Gibbs Free Energy= 0.159504 Sum of electronic and zero-point Energies= -500.294729 Sum of electronic and thermal Energies= -500.285409 Sum of electronic and thermal Enthalpies= -500.284465 Sum of electronic and thermal Free Energies= -500.329165 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.548 36.599 94.079 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.550 Vibrational 125.770 30.638 23.560 Vibration 1 0.604 1.950 3.483 Vibration 2 0.610 1.930 3.049 Vibration 3 0.613 1.918 2.872 Vibration 4 0.627 1.876 2.402 Vibration 5 0.638 1.840 2.132 Vibration 6 0.660 1.772 1.772 Vibration 7 0.679 1.714 1.544 Vibration 8 0.742 1.535 1.081 Vibration 9 0.863 1.233 0.639 Vibration 10 0.895 1.163 0.566 Vibration 11 0.950 1.047 0.462 Vibration 12 0.953 1.041 0.457 Q Log10(Q) Ln(Q) Total Bot 0.429752D-73 -73.366782 -168.933258 Total V=0 0.690374D+16 15.839084 36.470840 Vib (Bot) 0.909920D-87 -87.040997 -200.419301 Vib (Bot) 1 0.208378D+01 0.318853 0.734185 Vib (Bot) 2 0.165683D+01 0.219277 0.504905 Vib (Bot) 3 0.150663D+01 0.178008 0.409878 Vib (Bot) 4 0.116338D+01 0.065723 0.151333 Vib (Bot) 5 0.996538D+00 -0.001506 -0.003468 Vib (Bot) 6 0.801205D+00 -0.096256 -0.221638 Vib (Bot) 7 0.691270D+00 -0.160352 -0.369225 Vib (Bot) 8 0.492625D+00 -0.307484 -0.708007 Vib (Bot) 9 0.321382D+00 -0.492978 -1.135124 Vib (Bot) 10 0.293827D+00 -0.531909 -1.224765 Vib (Bot) 11 0.253671D+00 -0.595728 -1.371716 Vib (Bot) 12 0.251811D+00 -0.598925 -1.379076 Vib (V=0) 0.146174D+03 2.164869 4.984796 Vib (V=0) 1 0.264293D+01 0.422086 0.971889 Vib (V=0) 2 0.223063D+01 0.348428 0.802284 Vib (V=0) 3 0.208743D+01 0.319613 0.735935 Vib (V=0) 4 0.176628D+01 0.247059 0.568875 Vib (V=0) 5 0.161494D+01 0.208156 0.479297 Vib (V=0) 6 0.144442D+01 0.159694 0.367708 Vib (V=0) 7 0.135314D+01 0.131344 0.302430 Vib (V=0) 8 0.120191D+01 0.079872 0.183913 Vib (V=0) 9 0.109438D+01 0.039168 0.090187 Vib (V=0) 10 0.107994D+01 0.033401 0.076908 Vib (V=0) 11 0.106067D+01 0.025580 0.058899 Vib (V=0) 12 0.105983D+01 0.025236 0.058108 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.640672D+06 5.806636 13.370273 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000086 0.000000042 0.000001910 2 6 -0.000000617 0.000001060 -0.000000358 3 6 0.000000957 -0.000002864 -0.000000215 4 6 0.000000129 0.000000585 0.000000675 5 1 -0.000000161 -0.000000398 0.000000737 6 1 -0.000000809 0.000001039 0.000000529 7 6 0.000003931 -0.000001610 -0.000000857 8 1 0.000000849 -0.000000232 0.000000071 9 6 0.000001327 0.000002017 -0.000001083 10 1 0.000001108 0.000000159 0.000000683 11 1 -0.000000484 -0.000000185 -0.000001826 12 1 0.000000195 0.000000040 -0.000001455 13 6 -0.000001268 0.000001278 0.000002471 14 1 -0.000000866 -0.000000176 -0.000000673 15 6 0.000000809 -0.000000510 0.000001692 16 1 -0.000000687 0.000000225 -0.000000466 17 8 -0.000002344 -0.000002243 0.000000576 18 8 -0.000001124 0.000002166 0.000000021 19 6 -0.000002258 -0.000000083 -0.000000282 20 1 0.000000392 0.000000232 -0.000000198 21 1 0.000001562 0.000000106 -0.000001550 22 1 0.000000142 0.000000432 0.000000508 23 1 -0.000000697 -0.000001080 -0.000000911 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003931 RMS 0.000001187 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002589 RMS 0.000000591 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 --- -0.03189 0.00087 0.00111 0.00176 0.00430 Eigenvalues --- 0.00508 0.01274 0.01368 0.01441 0.01594 Eigenvalues --- 0.01687 0.01857 0.02067 0.02137 0.02234 Eigenvalues --- 0.02574 0.02661 0.03099 0.03272 0.03677 Eigenvalues --- 0.03991 0.04145 0.04595 0.04650 0.04939 Eigenvalues --- 0.05186 0.05246 0.05743 0.05913 0.06425 Eigenvalues --- 0.06813 0.07163 0.08898 0.09283 0.11253 Eigenvalues --- 0.11861 0.12444 0.12617 0.15481 0.16307 Eigenvalues --- 0.18370 0.18745 0.23372 0.24269 0.26917 Eigenvalues --- 0.27588 0.29672 0.30155 0.30787 0.32286 Eigenvalues --- 0.32448 0.32888 0.34622 0.35303 0.35333 Eigenvalues --- 0.35475 0.35567 0.36577 0.38193 0.38370 Eigenvalues --- 0.41332 0.41741 0.43946 Eigenvectors required to have negative eigenvalues: R5 R9 D71 D73 D76 1 -0.56539 -0.56537 -0.16959 0.16959 0.14496 D80 D69 D67 R16 D31 1 -0.14495 -0.11838 0.11838 0.11436 -0.11054 Angle between quadratic step and forces= 75.89 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006707 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R2 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R3 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R4 2.07028 0.00000 0.00000 0.00000 0.00000 2.07029 R5 4.37582 0.00000 0.00000 0.00008 0.00008 4.37589 R6 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R7 2.62030 0.00000 0.00000 -0.00001 -0.00001 2.62029 R8 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R9 4.37595 0.00000 0.00000 -0.00005 -0.00005 4.37590 R10 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R11 2.62030 0.00000 0.00000 -0.00001 -0.00001 2.62029 R12 2.07028 0.00000 0.00000 0.00000 0.00000 2.07029 R13 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R14 4.44155 0.00000 0.00000 -0.00040 -0.00040 4.44116 R15 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R16 2.62524 0.00000 0.00000 0.00000 0.00000 2.62525 R17 2.63219 0.00000 0.00000 0.00001 0.00001 2.63220 R18 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R19 2.63220 0.00000 0.00000 0.00001 0.00001 2.63220 R20 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R21 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R22 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R23 2.69179 0.00000 0.00000 0.00000 0.00000 2.69179 R24 2.69179 0.00000 0.00000 0.00000 0.00000 2.69179 R25 2.07492 0.00000 0.00000 -0.00001 -0.00001 2.07491 R26 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 R27 4.44165 0.00000 0.00000 -0.00049 -0.00049 4.44116 A1 1.96752 0.00000 0.00000 -0.00001 -0.00001 1.96752 A2 1.87946 0.00000 0.00000 0.00001 0.00001 1.87947 A3 1.91101 0.00000 0.00000 -0.00001 -0.00001 1.91100 A4 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A5 1.94891 0.00000 0.00000 0.00001 0.00001 1.94893 A6 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A7 1.63579 0.00000 0.00000 0.00000 0.00000 1.63579 A8 2.01643 0.00000 0.00000 0.00001 0.00001 2.01644 A9 2.09876 0.00000 0.00000 0.00001 0.00001 2.09878 A10 1.73925 0.00000 0.00000 -0.00001 -0.00001 1.73924 A11 1.72737 0.00000 0.00000 -0.00003 -0.00003 1.72734 A12 2.08082 0.00000 0.00000 -0.00001 -0.00001 2.08081 A13 1.63573 0.00000 0.00000 0.00006 0.00006 1.63578 A14 2.01643 0.00000 0.00000 0.00001 0.00001 2.01644 A15 2.09878 0.00000 0.00000 0.00000 0.00000 2.09878 A16 1.73929 0.00000 0.00000 -0.00005 -0.00005 1.73924 A17 1.72735 0.00000 0.00000 -0.00002 -0.00002 1.72734 A18 2.08082 0.00000 0.00000 0.00000 0.00000 2.08081 A19 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A20 1.94892 0.00000 0.00000 0.00001 0.00001 1.94893 A21 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A22 1.91099 0.00000 0.00000 0.00001 0.00001 1.91100 A23 1.87947 0.00000 0.00000 -0.00001 -0.00001 1.87947 A24 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A25 2.15579 0.00000 0.00000 -0.00012 -0.00012 2.15568 A26 1.54418 0.00000 0.00000 -0.00004 -0.00004 1.54414 A27 1.86430 0.00000 0.00000 -0.00001 -0.00001 1.86429 A28 1.86552 0.00000 0.00000 0.00005 0.00005 1.86557 A29 2.21852 0.00000 0.00000 0.00001 0.00001 2.21853 A30 1.99453 0.00000 0.00000 -0.00001 -0.00001 1.99452 A31 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A32 1.86429 0.00000 0.00000 0.00000 0.00000 1.86429 A33 1.54416 0.00000 0.00000 -0.00003 -0.00003 1.54413 A34 1.86553 0.00000 0.00000 0.00004 0.00004 1.86557 A35 2.21853 0.00000 0.00000 0.00000 0.00000 2.21853 A36 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A37 1.99453 0.00000 0.00000 -0.00001 -0.00001 1.99452 A38 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A39 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A40 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A41 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A42 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A43 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A44 1.86546 0.00000 0.00000 -0.00002 -0.00002 1.86544 A45 1.86546 0.00000 0.00000 -0.00002 -0.00002 1.86544 A46 1.87432 0.00000 0.00000 -0.00001 -0.00001 1.87432 A47 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A48 1.91789 0.00000 0.00000 -0.00001 -0.00001 1.91789 A49 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A50 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A51 1.92091 0.00000 0.00000 0.00001 0.00001 1.92092 A52 1.82375 0.00000 0.00000 0.00024 0.00024 1.82398 A53 1.05540 0.00000 0.00000 0.00013 0.00013 1.05553 A54 1.82380 0.00000 0.00000 0.00019 0.00019 1.82398 A55 2.15574 0.00000 0.00000 -0.00006 -0.00006 2.15568 D1 -1.22216 0.00000 0.00000 -0.00002 -0.00002 -1.22219 D2 -3.01199 0.00000 0.00000 -0.00001 -0.00001 -3.01200 D3 0.56927 0.00000 0.00000 -0.00006 -0.00006 0.56921 D4 2.95584 0.00000 0.00000 -0.00002 -0.00002 2.95582 D5 1.16601 0.00000 0.00000 -0.00001 -0.00001 1.16600 D6 -1.53591 0.00000 0.00000 -0.00006 -0.00006 -1.53597 D7 0.95866 0.00000 0.00000 -0.00002 -0.00002 0.95864 D8 -0.83117 0.00000 0.00000 -0.00001 -0.00001 -0.83118 D9 2.75009 0.00000 0.00000 -0.00006 -0.00006 2.75004 D10 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D11 2.15990 0.00000 0.00000 0.00009 0.00009 2.15999 D12 -2.08927 0.00000 0.00000 0.00009 0.00009 -2.08918 D13 2.08910 0.00000 0.00000 0.00008 0.00008 2.08918 D14 -2.03411 0.00000 0.00000 0.00010 0.00010 -2.03401 D15 -0.00010 0.00000 0.00000 0.00009 0.00009 0.00000 D16 -2.16008 0.00000 0.00000 0.00009 0.00009 -2.15999 D17 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D18 2.03391 0.00000 0.00000 0.00010 0.00010 2.03401 D19 -1.77119 0.00000 0.00000 -0.00005 -0.00005 -1.77124 D20 0.42037 0.00000 0.00000 -0.00005 -0.00005 0.42032 D21 2.49229 0.00000 0.00000 -0.00005 -0.00005 2.49224 D22 -2.90772 0.00000 0.00000 0.00001 0.00001 -2.90771 D23 1.13273 0.00000 0.00000 0.00001 0.00001 1.13274 D24 -0.90154 0.00000 0.00000 -0.00001 -0.00001 -0.90154 D25 -0.87105 0.00000 0.00000 0.00002 0.00002 -0.87103 D26 -3.11378 0.00000 0.00000 0.00002 0.00002 -3.11376 D27 1.13514 0.00000 0.00000 0.00001 0.00001 1.13514 D28 1.25622 0.00000 0.00000 0.00000 0.00000 1.25621 D29 -0.98652 0.00000 0.00000 0.00000 0.00000 -0.98652 D30 -3.02079 0.00000 0.00000 -0.00002 -0.00002 -3.02080 D31 -0.60094 0.00000 0.00000 0.00001 0.00001 -0.60093 D32 2.78344 0.00000 0.00000 0.00006 0.00006 2.78350 D33 1.13884 0.00000 0.00000 0.00000 0.00000 1.13883 D34 -1.75997 0.00000 0.00000 0.00004 0.00004 -1.75993 D35 2.99634 0.00000 0.00000 -0.00004 -0.00004 2.99630 D36 0.09753 0.00000 0.00000 0.00001 0.00001 0.09754 D37 1.22223 0.00000 0.00000 -0.00004 -0.00004 1.22219 D38 -0.95858 0.00000 0.00000 -0.00006 -0.00006 -0.95864 D39 -2.95576 0.00000 0.00000 -0.00005 -0.00005 -2.95582 D40 3.01207 0.00000 0.00000 -0.00007 -0.00007 3.01200 D41 0.83126 0.00000 0.00000 -0.00008 -0.00008 0.83118 D42 -1.16592 0.00000 0.00000 -0.00008 -0.00008 -1.16600 D43 -0.56915 0.00000 0.00000 -0.00006 -0.00006 -0.56921 D44 -2.74996 0.00000 0.00000 -0.00007 -0.00007 -2.75003 D45 1.53605 0.00000 0.00000 -0.00007 -0.00007 1.53598 D46 -1.13276 0.00000 0.00000 0.00002 0.00002 -1.13274 D47 2.90768 0.00000 0.00000 0.00003 0.00003 2.90771 D48 0.90150 0.00000 0.00000 0.00004 0.00004 0.90154 D49 3.11375 0.00000 0.00000 0.00000 0.00000 3.11376 D50 0.87102 0.00000 0.00000 0.00001 0.00001 0.87103 D51 -1.13517 0.00000 0.00000 0.00003 0.00003 -1.13514 D52 0.98649 0.00000 0.00000 0.00003 0.00003 0.98652 D53 -1.25625 0.00000 0.00000 0.00003 0.00003 -1.25622 D54 3.02075 0.00000 0.00000 0.00005 0.00005 3.02080 D55 -2.78346 0.00000 0.00000 -0.00004 -0.00004 -2.78350 D56 0.60091 0.00000 0.00000 0.00001 0.00001 0.60092 D57 1.76003 0.00000 0.00000 -0.00010 -0.00010 1.75993 D58 -1.13879 0.00000 0.00000 -0.00004 -0.00004 -1.13883 D59 -0.09751 0.00000 0.00000 -0.00002 -0.00002 -0.09754 D60 -2.99632 0.00000 0.00000 0.00003 0.00003 -2.99630 D61 -0.42023 0.00000 0.00000 -0.00008 -0.00008 -0.42031 D62 1.77131 0.00000 0.00000 -0.00007 -0.00007 1.77124 D63 -2.49215 0.00000 0.00000 -0.00008 -0.00008 -2.49223 D64 -1.26772 0.00000 0.00000 -0.00005 -0.00005 -1.26777 D65 0.45437 0.00000 0.00000 0.00006 0.00006 0.45443 D66 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D67 1.76582 0.00000 0.00000 -0.00004 -0.00004 1.76578 D68 -2.00969 0.00000 0.00000 -0.00006 -0.00006 -2.00976 D69 -1.76583 0.00000 0.00000 0.00005 0.00005 -1.76578 D70 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 D71 2.50765 0.00000 0.00000 -0.00001 -0.00001 2.50764 D72 2.00971 0.00000 0.00000 0.00005 0.00005 2.00976 D73 -2.50766 0.00000 0.00000 0.00001 0.00001 -2.50765 D74 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D75 1.91016 0.00000 0.00000 -0.00015 -0.00015 1.91001 D76 -2.69562 0.00000 0.00000 -0.00017 -0.00017 -2.69580 D77 -0.09876 0.00000 0.00000 -0.00017 -0.00017 -0.09893 D78 -1.91015 0.00000 0.00000 0.00015 0.00015 -1.91000 D79 0.09875 0.00000 0.00000 0.00018 0.00018 0.09893 D80 2.69563 0.00000 0.00000 0.00016 0.00016 2.69580 D81 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D82 2.90006 0.00000 0.00000 -0.00004 -0.00004 2.90002 D83 -2.90008 0.00000 0.00000 0.00006 0.00006 -2.90002 D84 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D85 0.15812 0.00000 0.00000 0.00027 0.00027 0.15839 D86 2.24064 0.00000 0.00000 0.00027 0.00027 2.24092 D87 -1.92749 0.00000 0.00000 0.00029 0.00029 -1.92720 D88 -0.15811 0.00000 0.00000 -0.00028 -0.00028 -0.15839 D89 -2.24064 0.00000 0.00000 -0.00028 -0.00028 -2.24092 D90 1.92749 0.00000 0.00000 -0.00029 -0.00029 1.92720 D91 1.57637 0.00000 0.00000 0.00009 0.00009 1.57646 D92 0.48243 0.00000 0.00000 -0.00011 -0.00011 0.48232 D93 -0.48242 0.00000 0.00000 0.00010 0.00010 -0.48232 D94 -1.57636 0.00000 0.00000 -0.00010 -0.00010 -1.57646 D95 -2.59462 0.00000 0.00000 0.00010 0.00010 -2.59452 D96 2.59463 0.00000 0.00000 -0.00011 -0.00011 2.59452 D97 -0.45443 0.00000 0.00000 0.00000 0.00000 -0.45443 D98 1.26757 0.00000 0.00000 0.00020 0.00020 1.26777 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000522 0.001800 YES RMS Displacement 0.000067 0.001200 YES Predicted change in Energy=-1.180060D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5151 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5582 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0989 -DE/DX = 0.0 ! ! R4 R(1,23) 1.0955 -DE/DX = 0.0 ! ! R5 R(2,7) 2.3156 -DE/DX = 0.0 ! ! R6 R(2,12) 1.0891 -DE/DX = 0.0 ! ! R7 R(2,15) 1.3866 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5151 -DE/DX = 0.0 ! ! R9 R(3,9) 2.3157 -DE/DX = 0.0 ! ! R10 R(3,11) 1.0891 -DE/DX = 0.0 ! ! R11 R(3,13) 1.3866 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0955 -DE/DX = 0.0 ! ! R13 R(4,22) 1.0989 -DE/DX = 0.0 ! ! R14 R(6,21) 2.3504 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0773 -DE/DX = 0.0 ! ! R16 R(7,9) 1.3892 -DE/DX = 0.0 ! ! R17 R(7,17) 1.3929 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0773 -DE/DX = 0.0 ! ! R19 R(9,18) 1.3929 -DE/DX = 0.0 ! ! R20 R(13,14) 1.0883 -DE/DX = 0.0 ! ! R21 R(13,15) 1.4078 -DE/DX = 0.0 ! ! R22 R(15,16) 1.0883 -DE/DX = 0.0 ! ! R23 R(17,19) 1.4244 -DE/DX = 0.0 ! ! R24 R(18,19) 1.4244 -DE/DX = 0.0 ! ! R25 R(19,20) 1.098 -DE/DX = 0.0 ! ! R26 R(19,21) 1.0987 -DE/DX = 0.0 ! ! R27 R(21,23) 2.3504 -DE/DX = 0.0 ! ! A1 A(2,1,4) 112.7307 -DE/DX = 0.0 ! ! A2 A(2,1,5) 107.685 -DE/DX = 0.0 ! ! A3 A(2,1,23) 109.4927 -DE/DX = 0.0 ! ! A4 A(4,1,5) 109.2792 -DE/DX = 0.0 ! ! A5 A(4,1,23) 111.6646 -DE/DX = 0.0 ! ! A6 A(5,1,23) 105.6692 -DE/DX = 0.0 ! ! A7 A(1,2,7) 93.7236 -DE/DX = 0.0 ! ! A8 A(1,2,12) 115.5327 -DE/DX = 0.0 ! ! A9 A(1,2,15) 120.2502 -DE/DX = 0.0 ! ! A10 A(7,2,12) 99.6517 -DE/DX = 0.0 ! ! A11 A(7,2,15) 98.9709 -DE/DX = 0.0 ! ! A12 A(12,2,15) 119.2222 -DE/DX = 0.0 ! ! A13 A(4,3,9) 93.7202 -DE/DX = 0.0 ! ! A14 A(4,3,11) 115.5327 -DE/DX = 0.0 ! ! A15 A(4,3,13) 120.2513 -DE/DX = 0.0 ! ! A16 A(9,3,11) 99.6539 -DE/DX = 0.0 ! ! A17 A(9,3,13) 98.97 -DE/DX = 0.0 ! ! A18 A(11,3,13) 119.2221 -DE/DX = 0.0 ! ! A19 A(1,4,3) 112.7305 -DE/DX = 0.0 ! ! A20 A(1,4,6) 111.6649 -DE/DX = 0.0 ! ! A21 A(1,4,22) 109.2793 -DE/DX = 0.0 ! ! A22 A(3,4,6) 109.4917 -DE/DX = 0.0 ! ! A23 A(3,4,22) 107.6859 -DE/DX = 0.0 ! ! A24 A(6,4,22) 105.6692 -DE/DX = 0.0 ! ! A25 A(4,6,21) 123.5179 -DE/DX = 0.0 ! ! A26 A(2,7,8) 88.4748 -DE/DX = 0.0 ! ! A27 A(2,7,9) 106.8168 -DE/DX = 0.0 ! ! A28 A(2,7,17) 106.8863 -DE/DX = 0.0 ! ! A29 A(8,7,9) 127.1118 -DE/DX = 0.0 ! ! A30 A(8,7,17) 114.278 -DE/DX = 0.0 ! ! A31 A(9,7,17) 108.9928 -DE/DX = 0.0 ! ! A32 A(3,9,7) 106.8159 -DE/DX = 0.0 ! ! A33 A(3,9,10) 88.474 -DE/DX = 0.0 ! ! A34 A(3,9,18) 106.8869 -DE/DX = 0.0 ! ! A35 A(7,9,10) 127.1124 -DE/DX = 0.0 ! ! A36 A(7,9,18) 108.9926 -DE/DX = 0.0 ! ! A37 A(10,9,18) 114.2783 -DE/DX = 0.0 ! ! A38 A(3,13,14) 120.2858 -DE/DX = 0.0 ! ! A39 A(3,13,15) 118.4541 -DE/DX = 0.0 ! ! A40 A(14,13,15) 119.7792 -DE/DX = 0.0 ! ! A41 A(2,15,13) 118.4538 -DE/DX = 0.0 ! ! A42 A(2,15,16) 120.286 -DE/DX = 0.0 ! ! A43 A(13,15,16) 119.7792 -DE/DX = 0.0 ! ! A44 A(7,17,19) 106.8831 -DE/DX = 0.0 ! ! A45 A(9,18,19) 106.8831 -DE/DX = 0.0 ! ! A46 A(17,19,18) 107.3908 -DE/DX = 0.0 ! ! A47 A(17,19,20) 109.7872 -DE/DX = 0.0 ! ! A48 A(17,19,21) 109.8871 -DE/DX = 0.0 ! ! A49 A(18,19,20) 109.7873 -DE/DX = 0.0 ! ! A50 A(18,19,21) 109.887 -DE/DX = 0.0 ! ! A51 A(20,19,21) 110.0598 -DE/DX = 0.0 ! ! A52 A(6,21,19) 104.4929 -DE/DX = 0.0 ! ! A53 A(6,21,23) 60.47 -DE/DX = 0.0 ! ! A54 A(19,21,23) 104.4958 -DE/DX = 0.0 ! ! A55 A(1,23,21) 123.5148 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -70.0248 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -172.5744 -DE/DX = 0.0 ! ! D3 D(4,1,2,15) 32.6166 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 169.3572 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 66.8076 -DE/DX = 0.0 ! ! D6 D(5,1,2,15) -88.0014 -DE/DX = 0.0 ! ! D7 D(23,1,2,7) 54.9272 -DE/DX = 0.0 ! ! D8 D(23,1,2,12) -47.6224 -DE/DX = 0.0 ! ! D9 D(23,1,2,15) 157.5686 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) -0.0044 -DE/DX = 0.0 ! ! D11 D(2,1,4,6) 123.7533 -DE/DX = 0.0 ! ! D12 D(2,1,4,22) -119.7065 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) 119.6965 -DE/DX = 0.0 ! ! D14 D(5,1,4,6) -116.5458 -DE/DX = 0.0 ! ! D15 D(5,1,4,22) -0.0055 -DE/DX = 0.0 ! ! D16 D(23,1,4,3) -123.7635 -DE/DX = 0.0 ! ! D17 D(23,1,4,6) -0.0058 -DE/DX = 0.0 ! ! D18 D(23,1,4,22) 116.5345 -DE/DX = 0.0 ! ! D19 D(2,1,23,21) -101.4819 -DE/DX = 0.0 ! ! D20 D(4,1,23,21) 24.0855 -DE/DX = 0.0 ! ! D21 D(5,1,23,21) 142.7974 -DE/DX = 0.0 ! ! D22 D(1,2,7,8) -166.6001 -DE/DX = 0.0 ! ! D23 D(1,2,7,9) 64.9007 -DE/DX = 0.0 ! ! D24 D(1,2,7,17) -51.6543 -DE/DX = 0.0 ! ! D25 D(12,2,7,8) -49.9072 -DE/DX = 0.0 ! ! D26 D(12,2,7,9) -178.4065 -DE/DX = 0.0 ! ! D27 D(12,2,7,17) 65.0386 -DE/DX = 0.0 ! ! D28 D(15,2,7,8) 71.9759 -DE/DX = 0.0 ! ! D29 D(15,2,7,9) -56.5234 -DE/DX = 0.0 ! ! D30 D(15,2,7,17) -173.0784 -DE/DX = 0.0 ! ! D31 D(1,2,15,13) -34.4312 -DE/DX = 0.0 ! ! D32 D(1,2,15,16) 159.4793 -DE/DX = 0.0 ! ! D33 D(7,2,15,13) 65.2505 -DE/DX = 0.0 ! ! D34 D(7,2,15,16) -100.8389 -DE/DX = 0.0 ! ! D35 D(12,2,15,13) 171.6776 -DE/DX = 0.0 ! ! D36 D(12,2,15,16) 5.5881 -DE/DX = 0.0 ! ! D37 D(9,3,4,1) 70.0287 -DE/DX = 0.0 ! ! D38 D(9,3,4,6) -54.9227 -DE/DX = 0.0 ! ! D39 D(9,3,4,22) -169.3527 -DE/DX = 0.0 ! ! D40 D(11,3,4,1) 172.579 -DE/DX = 0.0 ! ! D41 D(11,3,4,6) 47.6276 -DE/DX = 0.0 ! ! D42 D(11,3,4,22) -66.8023 -DE/DX = 0.0 ! ! D43 D(13,3,4,1) -32.6097 -DE/DX = 0.0 ! ! D44 D(13,3,4,6) -157.5611 -DE/DX = 0.0 ! ! D45 D(13,3,4,22) 88.0089 -DE/DX = 0.0 ! ! D46 D(4,3,9,7) -64.9026 -DE/DX = 0.0 ! ! D47 D(4,3,9,10) 166.598 -DE/DX = 0.0 ! ! D48 D(4,3,9,18) 51.6521 -DE/DX = 0.0 ! ! D49 D(11,3,9,7) 178.405 -DE/DX = 0.0 ! ! D50 D(11,3,9,10) 49.9056 -DE/DX = 0.0 ! ! D51 D(11,3,9,18) -65.0404 -DE/DX = 0.0 ! ! D52 D(13,3,9,7) 56.5217 -DE/DX = 0.0 ! ! D53 D(13,3,9,10) -71.9777 -DE/DX = 0.0 ! ! D54 D(13,3,9,18) 173.0763 -DE/DX = 0.0 ! ! D55 D(4,3,13,14) -159.4806 -DE/DX = 0.0 ! ! D56 D(4,3,13,15) 34.4297 -DE/DX = 0.0 ! ! D57 D(9,3,13,14) 100.842 -DE/DX = 0.0 ! ! D58 D(9,3,13,15) -65.2477 -DE/DX = 0.0 ! ! D59 D(11,3,13,14) -5.587 -DE/DX = 0.0 ! ! D60 D(11,3,13,15) -171.6768 -DE/DX = 0.0 ! ! D61 D(1,4,6,21) -24.0776 -DE/DX = 0.0 ! ! D62 D(3,4,6,21) 101.4889 -DE/DX = 0.0 ! ! D63 D(22,4,6,21) -142.7898 -DE/DX = 0.0 ! ! D64 D(4,6,21,19) -72.6349 -DE/DX = 0.0 ! ! D65 D(4,6,21,23) 26.0333 -DE/DX = 0.0 ! ! D66 D(2,7,9,3) 0.0006 -DE/DX = 0.0 ! ! D67 D(2,7,9,10) 101.1743 -DE/DX = 0.0 ! ! D68 D(2,7,9,18) -115.147 -DE/DX = 0.0 ! ! D69 D(8,7,9,3) -101.1746 -DE/DX = 0.0 ! ! D70 D(8,7,9,10) -0.0009 -DE/DX = 0.0 ! ! D71 D(8,7,9,18) 143.6778 -DE/DX = 0.0 ! ! D72 D(17,7,9,3) 115.148 -DE/DX = 0.0 ! ! D73 D(17,7,9,10) -143.6783 -DE/DX = 0.0 ! ! D74 D(17,7,9,18) 0.0004 -DE/DX = 0.0 ! ! D75 D(2,7,17,19) 109.4439 -DE/DX = 0.0 ! ! D76 D(8,7,17,19) -154.4478 -DE/DX = 0.0 ! ! D77 D(9,7,17,19) -5.6586 -DE/DX = 0.0 ! ! D78 D(3,9,18,19) -109.4438 -DE/DX = 0.0 ! ! D79 D(7,9,18,19) 5.6579 -DE/DX = 0.0 ! ! D80 D(10,9,18,19) 154.4484 -DE/DX = 0.0 ! ! D81 D(3,13,15,2) -0.0005 -DE/DX = 0.0 ! ! D82 D(3,13,15,16) 166.1614 -DE/DX = 0.0 ! ! D83 D(14,13,15,2) -166.1626 -DE/DX = 0.0 ! ! D84 D(14,13,15,16) -0.0007 -DE/DX = 0.0 ! ! D85 D(7,17,19,18) 9.0594 -DE/DX = 0.0 ! ! D86 D(7,17,19,20) 128.3795 -DE/DX = 0.0 ! ! D87 D(7,17,19,21) -110.4368 -DE/DX = 0.0 ! ! D88 D(9,18,19,17) -9.0592 -DE/DX = 0.0 ! ! D89 D(9,18,19,20) -128.3792 -DE/DX = 0.0 ! ! D90 D(9,18,19,21) 110.437 -DE/DX = 0.0 ! ! D91 D(17,19,21,6) 90.3194 -DE/DX = 0.0 ! ! D92 D(17,19,21,23) 27.6413 -DE/DX = 0.0 ! ! D93 D(18,19,21,6) -27.6406 -DE/DX = 0.0 ! ! D94 D(18,19,21,23) -90.3187 -DE/DX = 0.0 ! ! D95 D(20,19,21,6) -148.6607 -DE/DX = 0.0 ! ! D96 D(20,19,21,23) 148.6612 -DE/DX = 0.0 ! ! D97 D(6,21,23,1) -26.0367 -DE/DX = 0.0 ! ! 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THE POSITION OF A VISITOR FROM ANOTHER DIMENSION WHO COMES TO EARTH AND SEES A CHESS MATCH. ASSUMING HE KNOWS IT'S A GAME, HE'S GOT TWO PROBLEMS: FIRST, FIGURE OUT THE RULES, AND SECOND, FIGURE OUT HOW TO WIN. NINETY PERCENT OF SCIENCE (INCLUDING VIRTUALLY ALL OF CHEMISRY) IS IN THAT SECOND CATEGORY. THEY'RE TRYING TO APPLY THE LAWS THAT ARE ALREADY KNOWN. -- SHELDON GLASHOW, 1979 Job cpu time: 0 days 0 hours 33 minutes 8.7 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Thu Nov 2 11:30:53 2017.