Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10023532/Gau-32207.inp" -scrdir="/home/scan-user-1/run/10023532/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 32208. 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 30-Nov-2016 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.3142677.cx1b/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; ------------------------------ NOV 30 HLY EX2 EXO TS OPT 631G ------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.62826 0.70075 -0.99606 H 0.36797 1.41719 -1.75184 C 0.62823 -0.70005 -0.99661 H 0.36801 -1.41596 -1.7529 O 1.69697 -1.16502 -0.19886 O 1.69731 1.16505 -0.1983 C 2.36143 -0.00022 0.35889 H 3.40321 -0.00028 0.01141 H 2.21908 -0.00048 1.44719 C -1.09391 1.35486 0.10175 C -2.02319 0.70381 -0.7022 C -2.02347 -0.70256 -0.70293 C -1.09454 -1.35483 0.10039 H -0.93437 2.42876 0.00955 H -2.61771 1.24936 -1.42809 H -2.61819 -1.24711 -1.42941 H -0.93538 -2.42868 0.00698 C -0.70319 -0.77125 1.43406 H 0.28827 -1.16139 1.74031 H -1.42169 -1.14337 2.1941 C -0.70299 0.76971 1.43488 H 0.28845 1.15926 1.7419 H -1.42163 1.14118 2.1951 Add virtual bond connecting atoms C10 and C1 Dist= 4.05D+00. Add virtual bond connecting atoms C13 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms H19 and H9 Dist= 4.29D+00. Add virtual bond connecting atoms H22 and H9 Dist= 4.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0734 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4008 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4124 calculate D2E/DX2 analytically ! ! R4 R(1,10) 2.1445 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.0734 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.4124 calculate D2E/DX2 analytically ! ! R7 R(3,13) 2.1448 calculate D2E/DX2 analytically ! ! R8 R(5,7) 1.4524 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.4524 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.0982 calculate D2E/DX2 analytically ! ! R11 R(7,9) 1.0976 calculate D2E/DX2 analytically ! ! R12 R(9,19) 2.2719 calculate D2E/DX2 analytically ! ! R13 R(9,22) 2.2714 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.3906 calculate D2E/DX2 analytically ! ! R15 R(10,14) 1.0896 calculate D2E/DX2 analytically ! ! R16 R(10,21) 1.5075 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.4064 calculate D2E/DX2 analytically ! ! R18 R(11,15) 1.0853 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.3906 calculate D2E/DX2 analytically ! ! R20 R(12,16) 1.0854 calculate D2E/DX2 analytically ! ! R21 R(13,17) 1.0896 calculate D2E/DX2 analytically ! ! R22 R(13,18) 1.5075 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.1086 calculate D2E/DX2 analytically ! ! R24 R(18,20) 1.1101 calculate D2E/DX2 analytically ! ! R25 R(18,21) 1.541 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.1086 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.1101 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 131.8476 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 111.2117 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 87.8288 calculate D2E/DX2 analytically ! ! A4 A(3,1,6) 109.2068 calculate D2E/DX2 analytically ! ! A5 A(3,1,10) 107.7701 calculate D2E/DX2 analytically ! ! A6 A(6,1,10) 102.6164 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 131.8542 calculate D2E/DX2 analytically ! ! A8 A(1,3,5) 109.2063 calculate D2E/DX2 analytically ! ! A9 A(1,3,13) 107.765 calculate D2E/DX2 analytically ! ! A10 A(4,3,5) 111.2122 calculate D2E/DX2 analytically ! ! A11 A(4,3,13) 87.8241 calculate D2E/DX2 analytically ! ! A12 A(5,3,13) 102.6151 calculate D2E/DX2 analytically ! ! A13 A(3,5,7) 107.4019 calculate D2E/DX2 analytically ! ! A14 A(1,6,7) 107.4003 calculate D2E/DX2 analytically ! ! A15 A(5,7,6) 106.6745 calculate D2E/DX2 analytically ! ! A16 A(5,7,8) 108.2066 calculate D2E/DX2 analytically ! ! A17 A(5,7,9) 108.7392 calculate D2E/DX2 analytically ! ! A18 A(6,7,8) 108.2058 calculate D2E/DX2 analytically ! ! A19 A(6,7,9) 108.7403 calculate D2E/DX2 analytically ! ! A20 A(8,7,9) 115.8983 calculate D2E/DX2 analytically ! ! A21 A(7,9,19) 103.7848 calculate D2E/DX2 analytically ! ! A22 A(7,9,22) 103.8144 calculate D2E/DX2 analytically ! ! A23 A(19,9,22) 61.432 calculate D2E/DX2 analytically ! ! A24 A(1,10,11) 95.6182 calculate D2E/DX2 analytically ! ! A25 A(1,10,14) 98.0321 calculate D2E/DX2 analytically ! ! A26 A(1,10,21) 97.2424 calculate D2E/DX2 analytically ! ! A27 A(11,10,14) 120.6876 calculate D2E/DX2 analytically ! ! A28 A(11,10,21) 120.1874 calculate D2E/DX2 analytically ! ! A29 A(14,10,21) 114.7995 calculate D2E/DX2 analytically ! ! A30 A(10,11,12) 117.9441 calculate D2E/DX2 analytically ! ! A31 A(10,11,15) 121.1563 calculate D2E/DX2 analytically ! ! A32 A(12,11,15) 120.1453 calculate D2E/DX2 analytically ! ! A33 A(11,12,13) 117.9458 calculate D2E/DX2 analytically ! ! A34 A(11,12,16) 120.1444 calculate D2E/DX2 analytically ! ! A35 A(13,12,16) 121.156 calculate D2E/DX2 analytically ! ! A36 A(3,13,12) 95.6183 calculate D2E/DX2 analytically ! ! A37 A(3,13,17) 98.0305 calculate D2E/DX2 analytically ! ! A38 A(3,13,18) 97.2267 calculate D2E/DX2 analytically ! ! A39 A(12,13,17) 120.6873 calculate D2E/DX2 analytically ! ! A40 A(12,13,18) 120.1938 calculate D2E/DX2 analytically ! ! A41 A(17,13,18) 114.8004 calculate D2E/DX2 analytically ! ! A42 A(13,18,19) 109.8978 calculate D2E/DX2 analytically ! ! A43 A(13,18,20) 107.9342 calculate D2E/DX2 analytically ! ! A44 A(13,18,21) 112.8073 calculate D2E/DX2 analytically ! ! A45 A(19,18,20) 105.7675 calculate D2E/DX2 analytically ! ! A46 A(19,18,21) 110.5886 calculate D2E/DX2 analytically ! ! A47 A(20,18,21) 109.5685 calculate D2E/DX2 analytically ! ! A48 A(9,19,18) 122.9968 calculate D2E/DX2 analytically ! ! A49 A(10,21,18) 112.8095 calculate D2E/DX2 analytically ! ! A50 A(10,21,22) 109.9032 calculate D2E/DX2 analytically ! ! A51 A(10,21,23) 107.93 calculate D2E/DX2 analytically ! ! A52 A(18,21,22) 110.5889 calculate D2E/DX2 analytically ! ! A53 A(18,21,23) 109.5665 calculate D2E/DX2 analytically ! ! A54 A(22,21,23) 105.7654 calculate D2E/DX2 analytically ! ! A55 A(9,22,21) 123.0116 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0069 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 145.744 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,13) -103.4953 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) -145.7176 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 0.0196 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,13) 110.7802 calculate D2E/DX2 analytically ! ! D7 D(10,1,3,4) 103.5175 calculate D2E/DX2 analytically ! ! D8 D(10,1,3,5) -110.7454 calculate D2E/DX2 analytically ! ! D9 D(10,1,3,13) 0.0153 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,7) -155.3153 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,7) -2.0595 calculate D2E/DX2 analytically ! ! D12 D(10,1,6,7) 112.0926 calculate D2E/DX2 analytically ! ! D13 D(2,1,10,11) 75.2672 calculate D2E/DX2 analytically ! ! D14 D(2,1,10,14) -46.8587 calculate D2E/DX2 analytically ! ! D15 D(2,1,10,21) -163.2782 calculate D2E/DX2 analytically ! ! D16 D(3,1,10,11) -58.2783 calculate D2E/DX2 analytically ! ! D17 D(3,1,10,14) 179.5958 calculate D2E/DX2 analytically ! ! D18 D(3,1,10,21) 63.1763 calculate D2E/DX2 analytically ! ! D19 D(6,1,10,11) -173.476 calculate D2E/DX2 analytically ! ! D20 D(6,1,10,14) 64.398 calculate D2E/DX2 analytically ! ! D21 D(6,1,10,21) -52.0215 calculate D2E/DX2 analytically ! ! D22 D(1,3,5,7) 2.0284 calculate D2E/DX2 analytically ! ! D23 D(4,3,5,7) 155.2965 calculate D2E/DX2 analytically ! ! D24 D(13,3,5,7) -112.117 calculate D2E/DX2 analytically ! ! D25 D(1,3,13,12) 58.2515 calculate D2E/DX2 analytically ! ! D26 D(1,3,13,17) -179.6231 calculate D2E/DX2 analytically ! ! D27 D(1,3,13,18) -63.2065 calculate D2E/DX2 analytically ! ! D28 D(4,3,13,12) -75.2978 calculate D2E/DX2 analytically ! ! D29 D(4,3,13,17) 46.8276 calculate D2E/DX2 analytically ! ! D30 D(4,3,13,18) 163.2441 calculate D2E/DX2 analytically ! ! D31 D(5,3,13,12) 173.4461 calculate D2E/DX2 analytically ! ! D32 D(5,3,13,17) -64.4285 calculate D2E/DX2 analytically ! ! D33 D(5,3,13,18) 51.988 calculate D2E/DX2 analytically ! ! D34 D(3,5,7,6) -3.2278 calculate D2E/DX2 analytically ! ! D35 D(3,5,7,8) -119.45 calculate D2E/DX2 analytically ! ! D36 D(3,5,7,9) 113.8866 calculate D2E/DX2 analytically ! ! D37 D(1,6,7,5) 3.2394 calculate D2E/DX2 analytically ! ! D38 D(1,6,7,8) 119.4621 calculate D2E/DX2 analytically ! ! D39 D(1,6,7,9) -113.8743 calculate D2E/DX2 analytically ! ! D40 D(5,7,9,19) -26.1434 calculate D2E/DX2 analytically ! ! D41 D(5,7,9,22) -89.6098 calculate D2E/DX2 analytically ! ! D42 D(6,7,9,19) 89.6452 calculate D2E/DX2 analytically ! ! D43 D(6,7,9,22) 26.1788 calculate D2E/DX2 analytically ! ! D44 D(8,7,9,19) -148.2492 calculate D2E/DX2 analytically ! ! D45 D(8,7,9,22) 148.2845 calculate D2E/DX2 analytically ! ! D46 D(7,9,19,18) -69.3117 calculate D2E/DX2 analytically ! ! D47 D(22,9,19,18) 29.104 calculate D2E/DX2 analytically ! ! D48 D(7,9,22,21) 69.241 calculate D2E/DX2 analytically ! ! D49 D(19,9,22,21) -29.1254 calculate D2E/DX2 analytically ! ! D50 D(1,10,11,12) 66.4691 calculate D2E/DX2 analytically ! ! D51 D(1,10,11,15) -103.5947 calculate D2E/DX2 analytically ! ! D52 D(14,10,11,12) 169.2748 calculate D2E/DX2 analytically ! ! D53 D(14,10,11,15) -0.7889 calculate D2E/DX2 analytically ! ! D54 D(21,10,11,12) -35.2887 calculate D2E/DX2 analytically ! ! D55 D(21,10,11,15) 154.6476 calculate D2E/DX2 analytically ! ! D56 D(1,10,21,18) -67.2208 calculate D2E/DX2 analytically ! ! D57 D(1,10,21,22) 56.6964 calculate D2E/DX2 analytically ! ! D58 D(1,10,21,23) 171.5853 calculate D2E/DX2 analytically ! ! D59 D(11,10,21,18) 33.6208 calculate D2E/DX2 analytically ! ! D60 D(11,10,21,22) 157.538 calculate D2E/DX2 analytically ! ! D61 D(11,10,21,23) -87.5731 calculate D2E/DX2 analytically ! ! D62 D(14,10,21,18) -169.5706 calculate D2E/DX2 analytically ! ! D63 D(14,10,21,22) -45.6534 calculate D2E/DX2 analytically ! ! D64 D(14,10,21,23) 69.2355 calculate D2E/DX2 analytically ! ! D65 D(10,11,12,13) 0.0046 calculate D2E/DX2 analytically ! ! D66 D(10,11,12,16) -170.1664 calculate D2E/DX2 analytically ! ! D67 D(15,11,12,13) 170.1727 calculate D2E/DX2 analytically ! ! D68 D(15,11,12,16) 0.0017 calculate D2E/DX2 analytically ! ! D69 D(11,12,13,3) -66.4638 calculate D2E/DX2 analytically ! ! D70 D(11,12,13,17) -169.2676 calculate D2E/DX2 analytically ! ! D71 D(11,12,13,18) 35.277 calculate D2E/DX2 analytically ! ! D72 D(16,12,13,3) 103.6028 calculate D2E/DX2 analytically ! ! D73 D(16,12,13,17) 0.799 calculate D2E/DX2 analytically ! ! D74 D(16,12,13,18) -154.6564 calculate D2E/DX2 analytically ! ! D75 D(3,13,18,19) -56.678 calculate D2E/DX2 analytically ! ! D76 D(3,13,18,20) -171.5688 calculate D2E/DX2 analytically ! ! D77 D(3,13,18,21) 67.2331 calculate D2E/DX2 analytically ! ! D78 D(12,13,18,19) -157.5116 calculate D2E/DX2 analytically ! ! D79 D(12,13,18,20) 87.5976 calculate D2E/DX2 analytically ! ! D80 D(12,13,18,21) -33.6005 calculate D2E/DX2 analytically ! ! D81 D(17,13,18,19) 45.6623 calculate D2E/DX2 analytically ! ! D82 D(17,13,18,20) -69.2285 calculate D2E/DX2 analytically ! ! D83 D(17,13,18,21) 169.5734 calculate D2E/DX2 analytically ! ! D84 D(13,18,19,9) 98.6752 calculate D2E/DX2 analytically ! ! D85 D(20,18,19,9) -145.0627 calculate D2E/DX2 analytically ! ! D86 D(21,18,19,9) -26.5181 calculate D2E/DX2 analytically ! ! D87 D(13,18,21,10) -0.012 calculate D2E/DX2 analytically ! ! D88 D(13,18,21,22) -123.5504 calculate D2E/DX2 analytically ! ! D89 D(13,18,21,23) 120.2474 calculate D2E/DX2 analytically ! ! D90 D(19,18,21,10) 123.5174 calculate D2E/DX2 analytically ! ! D91 D(19,18,21,22) -0.021 calculate D2E/DX2 analytically ! ! D92 D(19,18,21,23) -116.2232 calculate D2E/DX2 analytically ! ! D93 D(20,18,21,10) -120.2767 calculate D2E/DX2 analytically ! ! D94 D(20,18,21,22) 116.1849 calculate D2E/DX2 analytically ! ! D95 D(20,18,21,23) -0.0173 calculate D2E/DX2 analytically ! ! D96 D(10,21,22,9) -98.636 calculate D2E/DX2 analytically ! ! D97 D(18,21,22,9) 26.5642 calculate D2E/DX2 analytically ! ! D98 D(23,21,22,9) 145.1052 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.628264 0.700745 -0.996061 2 1 0 0.367970 1.417187 -1.751836 3 6 0 0.628227 -0.700045 -0.996614 4 1 0 0.368014 -1.415963 -1.752904 5 8 0 1.696967 -1.165021 -0.198859 6 8 0 1.697312 1.165052 -0.198296 7 6 0 2.361434 -0.000220 0.358892 8 1 0 3.403208 -0.000282 0.011410 9 1 0 2.219080 -0.000475 1.447186 10 6 0 -1.093905 1.354859 0.101746 11 6 0 -2.023195 0.703808 -0.702204 12 6 0 -2.023475 -0.702559 -0.702932 13 6 0 -1.094542 -1.354834 0.100389 14 1 0 -0.934374 2.428759 0.009545 15 1 0 -2.617707 1.249359 -1.428090 16 1 0 -2.618190 -1.247108 -1.429409 17 1 0 -0.935375 -2.428679 0.006984 18 6 0 -0.703194 -0.771250 1.434063 19 1 0 0.288269 -1.161386 1.740313 20 1 0 -1.421686 -1.143374 2.194101 21 6 0 -0.702992 0.769707 1.434876 22 1 0 0.288448 1.159261 1.741896 23 1 0 -1.421631 1.141182 2.195104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073423 0.000000 3 C 1.400790 2.262911 0.000000 4 H 2.262961 2.833150 1.073417 0.000000 5 O 2.293194 3.293291 1.412381 2.060132 0.000000 6 O 1.412400 2.060148 2.293216 3.293247 2.330073 7 C 2.308924 3.230807 2.308930 3.230748 1.452365 8 H 3.034263 3.785621 3.034189 3.785414 2.076557 9 H 2.998643 3.958550 2.998728 3.958614 2.082843 10 C 2.144507 2.361510 2.897372 3.640658 3.772151 11 C 2.667695 2.707085 3.014551 3.363819 4.193505 12 C 3.014450 3.363411 2.667917 2.707509 3.782810 13 C 2.897528 3.640574 2.144784 2.361674 2.813912 14 H 2.537541 2.412849 3.639161 4.425418 4.458996 15 H 3.320234 3.007864 3.810831 4.015467 5.094767 16 H 3.810694 4.014919 3.320514 3.008417 4.487936 17 H 3.639280 4.425250 2.537762 2.412804 2.927188 18 C 3.137683 4.010811 2.772353 3.423434 2.929550 19 H 3.327292 4.341716 2.796279 3.503389 2.396838 20 H 4.216658 5.032868 3.818291 4.342370 3.930995 21 C 2.772445 3.423642 3.137588 4.010754 3.488849 22 H 2.796805 3.504142 3.327447 4.341859 3.339572 23 H 3.818323 4.342486 4.216527 5.032751 4.557991 6 7 8 9 10 6 O 0.000000 7 C 1.452369 0.000000 8 H 2.076550 1.098197 0.000000 9 H 2.082860 1.097565 1.861078 0.000000 10 C 2.813706 3.720448 4.697722 3.824004 0.000000 11 C 3.782703 4.565802 5.518228 4.807576 1.390605 12 C 4.193672 4.565980 5.518366 4.807827 2.396784 13 C 3.772729 3.720964 4.698136 3.824688 2.709693 14 H 2.926760 4.109055 4.971404 4.232288 1.089593 15 H 4.487637 5.435678 6.315472 5.764010 2.161828 16 H 5.094871 5.435936 6.315676 5.764380 3.382028 17 H 4.459606 4.109769 4.971965 4.233313 3.788043 18 C 3.489454 3.338027 4.413714 3.022243 2.539304 19 H 3.340048 2.748571 3.747014 2.271931 3.305570 20 H 4.558568 4.357383 5.417601 3.888351 3.275142 21 C 2.930018 3.337849 4.413617 3.021893 1.507465 22 H 2.397765 2.748521 3.747112 2.271383 2.153892 23 H 3.931506 4.357299 5.417613 3.888128 2.129603 11 12 13 14 15 11 C 0.000000 12 C 1.406367 0.000000 13 C 2.396781 1.390577 0.000000 14 H 2.160457 3.391005 3.788071 0.000000 15 H 1.085348 2.165398 3.382026 2.508264 0.000000 16 H 2.165391 1.085352 2.161802 4.291599 2.496467 17 H 3.390984 2.160424 1.089588 4.857439 4.291578 18 C 2.912359 2.512888 1.507451 3.510378 3.992511 19 H 3.845478 3.394721 2.153820 4.168879 4.929013 20 H 3.487474 2.991533 2.129640 4.215435 4.502877 21 C 2.512845 2.912296 2.539260 2.199445 3.477467 22 H 3.394813 3.845588 3.305734 2.471428 4.301473 23 H 2.991249 3.487149 3.274891 2.583010 3.817045 16 17 18 19 20 16 H 0.000000 17 H 2.508227 0.000000 18 C 3.477517 2.199439 0.000000 19 H 4.301394 2.471389 1.108600 0.000000 20 H 3.817356 2.583019 1.110119 1.769235 0.000000 21 C 3.992450 3.510349 1.540957 2.192033 2.180097 22 H 4.929131 4.169050 2.192028 2.320648 2.903649 23 H 4.502530 4.215237 2.180076 2.903862 2.284556 21 22 23 21 C 0.000000 22 H 1.108588 0.000000 23 H 1.110127 1.769207 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 0.628264 0.700745 -0.996061 2 1 0 0.367970 1.417187 -1.751836 3 6 0 0.628227 -0.700045 -0.996614 4 1 0 0.368014 -1.415963 -1.752904 5 8 0 1.696967 -1.165021 -0.198859 6 8 0 1.697312 1.165052 -0.198296 7 6 0 2.361434 -0.000220 0.358892 8 1 0 3.403208 -0.000282 0.011410 9 1 0 2.219080 -0.000475 1.447186 10 6 0 -1.093905 1.354859 0.101746 11 6 0 -2.023195 0.703808 -0.702204 12 6 0 -2.023475 -0.702559 -0.702932 13 6 0 -1.094542 -1.354834 0.100389 14 1 0 -0.934374 2.428759 0.009545 15 1 0 -2.617707 1.249359 -1.428090 16 1 0 -2.618190 -1.247108 -1.429409 17 1 0 -0.935375 -2.428679 0.006984 18 6 0 -0.703194 -0.771250 1.434063 19 1 0 0.288269 -1.161386 1.740313 20 1 0 -1.421686 -1.143374 2.194101 21 6 0 -0.702992 0.769707 1.434876 22 1 0 0.288448 1.159261 1.741896 23 1 0 -1.421631 1.141182 2.195104 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8999799 1.0978531 1.0232316 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.187247176457 1.324216212211 -1.882282271194 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 1.187247176457 1.324216212211 -1.882282271194 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 1.187247176457 1.324216212211 -1.882282271194 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.187247176457 1.324216212211 -1.882282271194 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 0.695362850325 2.678095399711 -3.310490039275 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 0.695362850325 2.678095399711 -3.310490039275 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 1.187177162934 -1.322893257472 -1.883327289745 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 8 SP 3 bf 19 - 22 1.187177162934 -1.322893257472 -1.883327289745 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 9 SP 1 bf 23 - 26 1.187177162934 -1.322893257472 -1.883327289745 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 1.187177162934 -1.322893257472 -1.883327289745 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 0.695445808851 -2.675782193677 -3.312508266785 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 0.695445808851 -2.675782193677 -3.312508266785 0.1612777588D+00 0.1000000000D+01 Atom O5 Shell 13 S 6 bf 35 - 35 3.206803039106 -2.201570627292 -0.375788818605 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 O5 Shell 14 SP 3 bf 36 - 39 3.206803039106 -2.201570627292 -0.375788818605 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 O5 Shell 15 SP 1 bf 40 - 43 3.206803039106 -2.201570627292 -0.375788818605 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O5 Shell 16 D 1 bf 44 - 49 3.206803039106 -2.201570627292 -0.375788818605 0.8000000000D+00 0.1000000000D+01 Atom O6 Shell 17 S 6 bf 50 - 50 3.207455150410 2.201629212316 -0.374724902792 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 O6 Shell 18 SP 3 bf 51 - 54 3.207455150410 2.201629212316 -0.374724902792 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 O6 Shell 19 SP 1 bf 55 - 58 3.207455150410 2.201629212316 -0.374724902792 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O6 Shell 20 D 1 bf 59 - 64 3.207455150410 2.201629212316 -0.374724902792 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 4.462463771324 -0.000415782407 0.678207821738 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 4.462463771324 -0.000415782407 0.678207821738 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 4.462463771324 -0.000415782407 0.678207821738 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 4.462463771324 -0.000415782407 0.678207821738 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 6.431131323681 -0.000533015080 0.021562005631 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 6.431131323681 -0.000533015080 0.021562005631 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 4.193453697387 -0.000897653053 2.734785433801 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 4.193453697387 -0.000897653053 2.734785433801 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 -2.067180544354 2.560312647041 0.192272305571 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 C10 Shell 30 SP 3 bf 85 - 88 -2.067180544354 2.560312647041 0.192272305571 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 C10 Shell 31 SP 1 bf 89 - 92 -2.067180544354 2.560312647041 0.192272305571 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 -2.067180544354 2.560312647041 0.192272305571 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 -3.823284185913 1.330004620631 -1.326973018962 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 C11 Shell 34 SP 3 bf 100 - 103 -3.823284185913 1.330004620631 -1.326973018962 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 C11 Shell 35 SP 1 bf 104 - 107 -3.823284185913 1.330004620631 -1.326973018962 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 -3.823284185913 1.330004620631 -1.326973018962 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 37 S 6 bf 114 - 114 -3.823813403259 -1.327643851678 -1.328348739587 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 C12 Shell 38 SP 3 bf 115 - 118 -3.823813403259 -1.327643851678 -1.328348739587 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 C12 Shell 39 SP 1 bf 119 - 122 -3.823813403259 -1.327643851678 -1.328348739587 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 40 D 1 bf 123 - 128 -3.823813403259 -1.327643851678 -1.328348739587 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 41 S 6 bf 129 - 129 -2.068384481070 -2.560265027114 0.189707947209 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 42 SP 3 bf 130 - 133 -2.068384481070 -2.560265027114 0.189707947209 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 43 SP 1 bf 134 - 137 -2.068384481070 -2.560265027114 0.189707947209 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 44 D 1 bf 138 - 143 -2.068384481070 -2.560265027114 0.189707947209 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 45 S 3 bf 144 - 144 -1.765710572848 4.589689530480 0.018037666393 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 46 S 1 bf 145 - 145 -1.765710572848 4.589689530480 0.018037666393 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 47 S 3 bf 146 - 146 -4.946749012152 2.360946641902 -2.698698762658 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 48 S 1 bf 147 - 147 -4.946749012152 2.360946641902 -2.698698762658 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 49 S 3 bf 148 - 148 -4.947661916787 -2.356692287852 -2.701191311428 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 50 S 1 bf 149 - 149 -4.947661916787 -2.356692287852 -2.701191311428 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 51 S 3 bf 150 - 150 -1.767602513474 -4.589537996925 0.013198077766 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 52 S 1 bf 151 - 151 -1.767602513474 -4.589537996925 0.013198077766 0.1612777588D+00 0.1000000000D+01 Atom C18 Shell 53 S 6 bf 152 - 152 -1.328843899399 -1.457451117746 2.709986557759 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 C18 Shell 54 SP 3 bf 153 - 156 -1.328843899399 -1.457451117746 2.709986557759 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 C18 Shell 55 SP 1 bf 157 - 160 -1.328843899399 -1.457451117746 2.709986557759 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C18 Shell 56 D 1 bf 161 - 166 -1.328843899399 -1.457451117746 2.709986557759 0.8000000000D+00 0.1000000000D+01 Atom H19 Shell 57 S 3 bf 167 - 167 0.544749615405 -2.194701378614 3.288715185955 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 58 S 1 bf 168 - 168 0.544749615405 -2.194701378614 3.288715185955 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 59 S 3 bf 169 - 169 -2.686597032949 -2.160663517181 4.146250228345 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 60 S 1 bf 170 - 170 -2.686597032949 -2.160663517181 4.146250228345 0.1612777588D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -1.328462071693 1.454535594794 2.711522905105 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 -1.328462071693 1.454535594794 2.711522905105 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 -1.328462071693 1.454535594794 2.711522905105 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -1.328462071693 1.454535594794 2.711522905105 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 0.545088031541 2.190685902477 3.291706622423 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 0.545088031541 2.190685902477 3.291706622423 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -2.686492945267 2.156521658056 4.148145623656 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 -2.686492945267 2.156521658056 4.148145623656 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 660.4955021179 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) = -500.481833011 A.U. after 15 cycles NFock= 15 Conv=0.33D-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= 1.57D-01 2.29D-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= 3.47D-02 4.50D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.01D-04 2.03D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.10D-06 1.28D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.88D-09 4.69D-06. 52 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.80D-12 1.45D-07. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.38D-15 4.60D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 385 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 -- -19.17043 -19.17042 -10.29325 -10.24122 -10.24070 Alpha occ. eigenvalues -- -10.18820 -10.18817 -10.18050 -10.18031 -10.16678 Alpha occ. eigenvalues -- -10.16627 -1.08807 -0.99938 -0.83508 -0.76056 Alpha occ. eigenvalues -- -0.73413 -0.73231 -0.64132 -0.61237 -0.59943 Alpha occ. eigenvalues -- -0.58712 -0.52754 -0.51144 -0.49356 -0.47094 Alpha occ. eigenvalues -- -0.44316 -0.44293 -0.43499 -0.40648 -0.39957 Alpha occ. eigenvalues -- -0.38839 -0.38586 -0.37218 -0.35578 -0.34715 Alpha occ. eigenvalues -- -0.32446 -0.31752 -0.31364 -0.27944 -0.20259 Alpha occ. eigenvalues -- -0.18386 Alpha virt. eigenvalues -- 0.00070 0.01777 0.08054 0.10705 0.11394 Alpha virt. eigenvalues -- 0.12100 0.12597 0.13278 0.14450 0.14640 Alpha virt. eigenvalues -- 0.16447 0.16839 0.17584 0.19159 0.19228 Alpha virt. eigenvalues -- 0.20307 0.22874 0.23539 0.24294 0.25297 Alpha virt. eigenvalues -- 0.30956 0.31390 0.32791 0.35852 0.43749 Alpha virt. eigenvalues -- 0.47155 0.47597 0.49324 0.51332 0.52268 Alpha virt. eigenvalues -- 0.54236 0.54443 0.55283 0.56181 0.57468 Alpha virt. eigenvalues -- 0.60550 0.61901 0.63678 0.64622 0.67782 Alpha virt. eigenvalues -- 0.68827 0.70862 0.72263 0.74508 0.77134 Alpha virt. eigenvalues -- 0.77857 0.80107 0.80766 0.81614 0.83406 Alpha virt. eigenvalues -- 0.85085 0.85168 0.85700 0.88178 0.88270 Alpha virt. eigenvalues -- 0.88865 0.89393 0.89601 0.91398 0.92473 Alpha virt. eigenvalues -- 0.94192 0.95262 1.00790 1.01488 1.02677 Alpha virt. eigenvalues -- 1.03801 1.09771 1.09868 1.12962 1.18744 Alpha virt. eigenvalues -- 1.18868 1.22328 1.23681 1.28180 1.29238 Alpha virt. eigenvalues -- 1.37844 1.37952 1.42828 1.44443 1.45113 Alpha virt. eigenvalues -- 1.48260 1.50277 1.51875 1.53107 1.62205 Alpha virt. eigenvalues -- 1.64701 1.66560 1.71381 1.73664 1.77200 Alpha virt. eigenvalues -- 1.77560 1.79562 1.85595 1.86283 1.89943 Alpha virt. eigenvalues -- 1.91557 1.93144 1.96923 1.98779 1.99393 Alpha virt. eigenvalues -- 2.00532 2.02761 2.03243 2.05743 2.10424 Alpha virt. eigenvalues -- 2.12864 2.15868 2.16389 2.21798 2.24011 Alpha virt. eigenvalues -- 2.25822 2.27018 2.30442 2.31425 2.32077 Alpha virt. eigenvalues -- 2.38544 2.40987 2.41152 2.44510 2.45770 Alpha virt. eigenvalues -- 2.48418 2.52550 2.54761 2.59565 2.62926 Alpha virt. eigenvalues -- 2.67333 2.69129 2.69859 2.70414 2.73703 Alpha virt. eigenvalues -- 2.75657 2.83406 2.84923 2.85993 2.94544 Alpha virt. eigenvalues -- 3.11859 3.14247 4.01459 4.14542 4.14964 Alpha virt. eigenvalues -- 4.25174 4.27632 4.37381 4.41240 4.46798 Alpha virt. eigenvalues -- 4.51207 4.67788 4.94101 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17043 -19.17042 -10.29325 -10.24122 -10.24070 1 1 C 1S 0.00000 0.00001 -0.00014 0.70595 -0.69858 2 2S 0.00002 0.00027 -0.00042 0.03490 -0.03573 3 2PX -0.00010 0.00024 0.00001 0.00033 -0.00027 4 2PY -0.00002 0.00015 0.00013 0.00018 0.00017 5 2PZ -0.00006 0.00018 0.00001 0.00059 -0.00071 6 3S 0.00063 -0.00207 0.00098 -0.00807 0.02197 7 3PX 0.00058 -0.00087 0.00065 0.00011 0.00052 8 3PY 0.00015 -0.00070 -0.00051 -0.00063 -0.00573 9 3PZ 0.00054 -0.00073 0.00076 -0.00115 0.00433 10 4XX -0.00006 0.00013 0.00006 -0.00639 0.00603 11 4YY -0.00012 0.00007 -0.00004 -0.00641 0.00568 12 4ZZ -0.00004 0.00006 -0.00005 -0.00634 0.00592 13 4XY 0.00000 0.00009 -0.00004 0.00008 0.00006 14 4XZ -0.00004 0.00008 0.00016 0.00016 -0.00012 15 4YZ 0.00001 0.00008 0.00000 -0.00011 0.00002 16 2 H 1S 0.00002 0.00013 0.00006 -0.00022 0.00016 17 2S 0.00007 0.00009 0.00033 0.00146 -0.00017 18 3 C 1S 0.00001 0.00000 -0.00014 0.69820 0.70632 19 2S 0.00023 0.00013 -0.00042 0.03450 0.03612 20 2PX 0.00026 0.00002 0.00001 0.00033 0.00027 21 2PY -0.00014 -0.00005 -0.00013 -0.00018 0.00017 22 2PZ 0.00019 0.00002 0.00001 0.00058 0.00072 23 3S -0.00214 -0.00032 0.00097 -0.00783 -0.02206 24 3PX -0.00104 0.00015 0.00065 0.00011 -0.00052 25 3PY 0.00070 0.00017 0.00051 0.00069 -0.00572 26 3PZ -0.00089 0.00017 0.00075 -0.00110 -0.00435 27 4XX 0.00014 0.00000 0.00006 -0.00633 -0.00610 28 4YY 0.00012 -0.00007 -0.00004 -0.00635 -0.00575 29 4ZZ 0.00007 -0.00001 -0.00005 -0.00628 -0.00599 30 4XY -0.00008 -0.00004 0.00004 -0.00008 0.00005 31 4XZ 0.00009 0.00000 0.00016 0.00016 0.00012 32 4YZ -0.00007 -0.00004 0.00000 0.00011 0.00002 33 4 H 1S 0.00010 0.00008 0.00006 -0.00022 -0.00016 34 2S 0.00005 0.00010 0.00033 0.00145 0.00018 35 5 O 1S 0.96818 0.21932 -0.00008 -0.00005 -0.00016 36 2S 0.02506 0.00575 -0.00007 -0.00002 -0.00050 37 2PX -0.00019 -0.00004 -0.00008 0.00008 0.00004 38 2PY 0.00084 0.00018 0.00000 0.00003 -0.00003 39 2PZ -0.00014 -0.00001 -0.00006 0.00006 0.00002 40 3S 0.01278 0.00271 0.00167 0.00067 0.00466 41 3PX -0.00041 0.00001 0.00058 -0.00049 -0.00093 42 3PY 0.00034 0.00016 -0.00011 -0.00053 0.00056 43 3PZ -0.00014 -0.00002 0.00044 -0.00018 -0.00018 44 4XX -0.00801 -0.00179 -0.00017 -0.00020 -0.00038 45 4YY -0.00808 -0.00186 -0.00050 -0.00006 -0.00044 46 4ZZ -0.00802 -0.00178 -0.00007 -0.00015 -0.00042 47 4XY -0.00002 0.00001 -0.00018 0.00006 0.00013 48 4XZ -0.00004 -0.00003 -0.00018 -0.00029 -0.00034 49 4YZ -0.00001 0.00000 -0.00016 0.00007 0.00012 50 6 O 1S -0.21930 0.96819 -0.00008 -0.00005 0.00016 51 2S -0.00561 0.02509 -0.00007 -0.00003 0.00050 52 2PX 0.00005 -0.00019 -0.00008 0.00008 -0.00004 53 2PY 0.00020 -0.00084 0.00000 -0.00003 -0.00003 54 2PZ 0.00005 -0.00013 -0.00006 0.00006 -0.00002 55 3S -0.00306 0.01270 0.00166 0.00072 -0.00466 56 3PX 0.00018 -0.00036 0.00058 -0.00051 0.00092 57 3PY 0.00000 -0.00037 0.00011 0.00052 0.00057 58 3PZ 0.00004 -0.00013 0.00044 -0.00018 0.00017 59 4XX 0.00184 -0.00800 -0.00017 -0.00020 0.00037 60 4YY 0.00181 -0.00810 -0.00050 -0.00007 0.00044 61 4ZZ 0.00185 -0.00800 -0.00007 -0.00015 0.00042 62 4XY -0.00001 0.00001 0.00018 -0.00006 0.00013 63 4XZ -0.00001 -0.00005 -0.00018 -0.00029 0.00034 64 4YZ 0.00000 0.00001 0.00016 -0.00007 0.00012 65 7 C 1S 0.00001 0.00002 0.99307 0.00001 0.00000 66 2S 0.00014 0.00022 0.04855 -0.00060 0.00000 67 2PX -0.00009 -0.00014 -0.00077 -0.00006 0.00000 68 2PY -0.00033 0.00021 0.00000 0.00000 0.00013 69 2PZ -0.00009 -0.00015 -0.00052 -0.00005 0.00000 70 3S -0.00148 -0.00235 -0.01409 0.00255 0.00001 71 3PX 0.00027 0.00042 0.00090 -0.00117 -0.00001 72 3PY 0.00088 -0.00056 0.00000 0.00000 0.00010 73 3PZ 0.00025 0.00039 0.00027 -0.00089 -0.00001 74 4XX 0.00007 0.00011 -0.00870 0.00008 0.00000 75 4YY 0.00023 0.00037 -0.00878 -0.00001 0.00000 76 4ZZ 0.00006 0.00010 -0.00871 -0.00004 0.00000 77 4XY 0.00015 -0.00010 0.00000 0.00000 0.00000 78 4XZ 0.00006 0.00010 -0.00003 0.00022 0.00000 79 4YZ 0.00015 -0.00009 0.00000 0.00000 0.00002 80 8 H 1S 0.00009 0.00015 -0.00018 -0.00010 0.00000 81 2S 0.00006 0.00009 0.00246 0.00002 0.00000 82 9 H 1S 0.00006 0.00010 -0.00008 -0.00011 0.00000 83 2S 0.00012 0.00019 0.00274 0.00000 0.00000 84 10 C 1S 0.00001 -0.00002 0.00006 -0.00006 0.00021 85 2S 0.00007 -0.00014 0.00018 -0.00047 0.00108 86 2PX 0.00000 0.00005 0.00003 -0.00004 -0.00002 87 2PY 0.00001 0.00001 -0.00006 0.00007 -0.00013 88 2PZ 0.00000 0.00002 0.00002 -0.00005 0.00017 89 3S -0.00078 0.00117 -0.00118 0.00191 -0.00513 90 3PX -0.00004 -0.00026 -0.00025 0.00103 -0.00110 91 3PY 0.00037 -0.00053 0.00082 -0.00046 0.00183 92 3PZ -0.00009 -0.00034 -0.00040 -0.00010 0.00005 93 4XX -0.00002 0.00004 0.00005 -0.00003 0.00008 94 4YY 0.00000 0.00000 0.00004 -0.00019 0.00029 95 4ZZ 0.00000 0.00001 0.00006 -0.00012 0.00021 96 4XY 0.00000 0.00002 0.00003 -0.00008 0.00014 97 4XZ -0.00002 0.00001 -0.00004 -0.00010 0.00015 98 4YZ 0.00001 0.00002 0.00002 0.00003 -0.00007 99 11 C 1S -0.00001 0.00002 -0.00002 -0.00010 0.00004 100 2S -0.00006 0.00012 -0.00008 -0.00018 0.00011 101 2PX 0.00000 -0.00001 -0.00001 -0.00007 0.00004 102 2PY -0.00001 -0.00001 0.00005 0.00002 0.00001 103 2PZ 0.00000 -0.00003 0.00001 0.00001 0.00003 104 3S 0.00074 -0.00123 0.00029 0.00046 0.00134 105 3PX 0.00035 -0.00048 0.00030 0.00004 0.00070 106 3PY -0.00024 -0.00001 -0.00026 0.00012 -0.00044 107 3PZ 0.00025 -0.00028 0.00022 -0.00008 0.00075 108 4XX 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 109 4YY 0.00000 0.00002 -0.00003 -0.00007 0.00007 110 4ZZ -0.00001 0.00003 -0.00003 -0.00011 0.00005 111 4XY 0.00000 -0.00001 -0.00001 0.00002 -0.00001 112 4XZ 0.00001 -0.00003 0.00002 -0.00002 0.00001 113 4YZ 0.00001 -0.00001 0.00000 0.00007 -0.00007 114 12 C 1S 0.00002 0.00000 -0.00002 -0.00010 -0.00004 115 2S 0.00013 0.00000 -0.00008 -0.00017 -0.00011 116 2PX -0.00001 -0.00001 -0.00001 -0.00006 -0.00004 117 2PY 0.00001 0.00002 -0.00005 -0.00002 0.00001 118 2PZ -0.00002 -0.00001 0.00001 0.00001 -0.00003 119 3S -0.00142 0.00014 0.00029 0.00047 -0.00133 120 3PX -0.00059 0.00011 0.00030 0.00005 -0.00070 121 3PY -0.00010 0.00022 0.00026 -0.00011 -0.00044 122 3PZ -0.00036 0.00011 0.00022 -0.00007 -0.00075 123 4XX 0.00000 -0.00001 -0.00001 -0.00003 0.00001 124 4YY 0.00002 0.00000 -0.00003 -0.00007 -0.00007 125 4ZZ 0.00004 0.00000 -0.00003 -0.00011 -0.00005 126 4XY 0.00001 0.00001 0.00001 -0.00002 -0.00001 127 4XZ -0.00003 -0.00001 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2S 0.00011 -0.00007 0.00014 -0.00020 0.00037 148 16 H 1S 0.00001 0.00002 0.00003 0.00002 -0.00003 149 2S -0.00011 0.00007 0.00014 -0.00020 -0.00037 150 17 H 1S 0.00002 0.00001 -0.00001 -0.00008 -0.00010 151 2S 0.00013 -0.00002 -0.00027 -0.00006 0.00003 152 18 C 1S 0.00001 -0.00002 -0.00004 -0.00011 -0.00015 153 2S 0.00004 -0.00008 -0.00010 -0.00016 -0.00035 154 2PX 0.00005 -0.00002 -0.00009 -0.00013 -0.00014 155 2PY 0.00000 -0.00001 -0.00007 -0.00005 0.00002 156 2PZ -0.00006 -0.00001 0.00002 0.00021 0.00029 157 3S -0.00037 0.00065 0.00077 -0.00016 0.00023 158 3PX 0.00001 0.00012 0.00010 0.00061 0.00159 159 3PY -0.00038 0.00009 0.00001 0.00020 0.00098 160 3PZ 0.00056 -0.00021 -0.00057 -0.00026 -0.00039 161 4XX 0.00004 -0.00002 -0.00006 -0.00007 -0.00012 162 4YY 0.00002 -0.00001 -0.00005 -0.00011 -0.00012 163 4ZZ 0.00000 -0.00002 -0.00001 -0.00011 -0.00017 164 4XY 0.00000 0.00001 -0.00003 -0.00001 0.00006 165 4XZ -0.00004 0.00000 0.00003 -0.00001 0.00000 166 4YZ 0.00001 -0.00001 0.00002 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0.52593 170 2S 0.33048 171 21 C 1S 1.99221 172 2S 0.68102 173 2PX 0.71910 174 2PY 0.68985 175 2PZ 0.69610 176 3S 0.58732 177 3PX 0.33865 178 3PY 0.26386 179 3PZ 0.28333 180 4XX 0.00486 181 4YY -0.00227 182 4ZZ -0.00063 183 4XY 0.00702 184 4XZ 0.00957 185 4YZ 0.00772 186 22 H 1S 0.52756 187 2S 0.32789 188 23 H 1S 0.52593 189 2S 0.33047 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.956525 0.382444 0.453079 -0.039916 -0.032248 0.209142 2 H 0.382444 0.551259 -0.039916 -0.001041 0.002416 -0.037951 3 C 0.453079 -0.039916 4.956563 0.382453 0.209143 -0.032243 4 H -0.039916 -0.001041 0.382453 0.551232 -0.037954 0.002414 5 O -0.032248 0.002416 0.209143 -0.037954 8.238508 -0.040232 6 O 0.209142 -0.037951 -0.032243 0.002414 -0.040232 8.238525 7 C -0.052120 0.005572 -0.052131 0.005571 0.246425 0.246440 8 H 0.003056 0.000111 0.003051 0.000111 -0.037539 -0.037545 9 H 0.005194 -0.000368 0.005202 -0.000368 -0.047715 -0.047711 10 C 0.159042 -0.031323 -0.011945 0.001795 -0.000633 -0.021078 11 C -0.034500 -0.006346 -0.033017 0.002520 0.000994 0.001072 12 C -0.033005 0.002519 -0.034442 -0.006348 0.001071 0.000993 13 C -0.011944 0.001795 0.158997 -0.031300 -0.021064 -0.000629 14 H -0.014270 -0.001372 0.001870 -0.000049 -0.000023 0.001400 15 H 0.001181 0.000554 -0.000002 0.000003 0.000002 -0.000032 16 H -0.000001 0.000003 0.001182 0.000552 -0.000032 0.000002 17 H 0.001868 -0.000049 -0.014262 -0.001369 0.001398 -0.000023 18 C -0.018625 0.000292 -0.009641 0.001365 -0.007200 0.001085 19 H 0.001399 -0.000069 -0.012468 0.000687 0.016386 -0.000046 20 H 0.000377 0.000006 0.002672 -0.000098 0.000098 -0.000035 21 C -0.009649 0.001369 -0.018632 0.000292 0.001091 -0.007173 22 H -0.012448 0.000686 0.001398 -0.000069 -0.000047 0.016356 23 H 0.002673 -0.000098 0.000377 0.000006 -0.000035 0.000097 7 8 9 10 11 12 1 C -0.052120 0.003056 0.005194 0.159042 -0.034500 -0.033005 2 H 0.005572 0.000111 -0.000368 -0.031323 -0.006346 0.002519 3 C -0.052131 0.003051 0.005202 -0.011945 -0.033017 -0.034442 4 H 0.005571 0.000111 -0.000368 0.001795 0.002520 -0.006348 5 O 0.246425 -0.037539 -0.047715 -0.000633 0.000994 0.001071 6 O 0.246440 -0.037545 -0.047711 -0.021078 0.001072 0.000993 7 C 4.680531 0.364810 0.357250 0.000314 -0.000147 -0.000147 8 H 0.364810 0.610450 -0.062048 -0.000132 0.000013 0.000013 9 H 0.357250 -0.062048 0.641416 0.000907 -0.000070 -0.000069 10 C 0.000314 -0.000132 0.000907 5.029710 0.511445 -0.044474 11 C -0.000147 0.000013 -0.000070 0.511445 4.926757 0.551090 12 C -0.000147 0.000013 -0.000069 -0.044474 0.551090 4.926598 13 C 0.000317 -0.000132 0.000906 -0.023865 -0.044479 0.511523 14 H -0.000094 0.000001 0.000011 0.363142 -0.041432 0.007152 15 H 0.000000 0.000000 0.000000 -0.053720 0.368706 -0.050674 16 H 0.000000 0.000000 0.000000 0.006256 -0.050679 0.368706 17 H -0.000093 0.000001 0.000011 0.000206 0.007152 -0.041435 18 C -0.000417 0.000097 0.000560 -0.035356 -0.030725 -0.021561 19 H -0.000782 0.000316 -0.001634 0.001750 0.000944 0.003915 20 H -0.000022 -0.000002 0.000046 0.002050 0.002111 -0.006106 21 C -0.000416 0.000098 0.000555 0.375292 -0.021553 -0.030726 22 H -0.000779 0.000316 -0.001633 -0.034005 0.003917 0.000944 23 H -0.000022 -0.000002 0.000046 -0.038343 -0.006113 0.002114 13 14 15 16 17 18 1 C -0.011944 -0.014270 0.001181 -0.000001 0.001868 -0.018625 2 H 0.001795 -0.001372 0.000554 0.000003 -0.000049 0.000292 3 C 0.158997 0.001870 -0.000002 0.001182 -0.014262 -0.009641 4 H -0.031300 -0.000049 0.000003 0.000552 -0.001369 0.001365 5 O -0.021064 -0.000023 0.000002 -0.000032 0.001398 -0.007200 6 O -0.000629 0.001400 -0.000032 0.000002 -0.000023 0.001085 7 C 0.000317 -0.000094 0.000000 0.000000 -0.000093 -0.000417 8 H -0.000132 0.000001 0.000000 0.000000 0.000001 0.000097 9 H 0.000906 0.000011 0.000000 0.000000 0.000011 0.000560 10 C -0.023865 0.363142 -0.053720 0.006256 0.000206 -0.035356 11 C -0.044479 -0.041432 0.368706 -0.050679 0.007152 -0.030725 12 C 0.511523 0.007152 -0.050674 0.368706 -0.041435 -0.021561 13 C 5.029631 0.000206 0.006256 -0.053720 0.363142 0.375308 14 H 0.000206 0.610279 -0.007466 -0.000136 -0.000004 0.005443 15 H 0.006256 -0.007466 0.622256 -0.007452 -0.000136 -0.000187 16 H -0.053720 -0.000136 -0.007452 0.622260 -0.007467 0.005457 17 H 0.363142 -0.000004 -0.000136 -0.007467 0.610289 -0.050009 18 C 0.375308 0.005443 -0.000187 0.005457 -0.050009 5.061532 19 H -0.034009 -0.000175 0.000016 -0.000192 -0.000701 0.352012 20 H -0.038341 -0.000125 0.000006 -0.000043 -0.000810 0.372521 21 C -0.035365 -0.050004 0.005457 -0.000188 0.005444 0.339174 22 H 0.001753 -0.000702 -0.000192 0.000016 -0.000175 -0.030482 23 H 0.002048 -0.000810 -0.000043 0.000006 -0.000125 -0.032918 19 20 21 22 23 1 C 0.001399 0.000377 -0.009649 -0.012448 0.002673 2 H -0.000069 0.000006 0.001369 0.000686 -0.000098 3 C -0.012468 0.002672 -0.018632 0.001398 0.000377 4 H 0.000687 -0.000098 0.000292 -0.000069 0.000006 5 O 0.016386 0.000098 0.001091 -0.000047 -0.000035 6 O -0.000046 -0.000035 -0.007173 0.016356 0.000097 7 C -0.000782 -0.000022 -0.000416 -0.000779 -0.000022 8 H 0.000316 -0.000002 0.000098 0.000316 -0.000002 9 H -0.001634 0.000046 0.000555 -0.001633 0.000046 10 C 0.001750 0.002050 0.375292 -0.034005 -0.038343 11 C 0.000944 0.002111 -0.021553 0.003917 -0.006113 12 C 0.003915 -0.006106 -0.030726 0.000944 0.002114 13 C -0.034009 -0.038341 -0.035365 0.001753 0.002048 14 H -0.000175 -0.000125 -0.050004 -0.000702 -0.000810 15 H 0.000016 0.000006 0.005457 -0.000192 -0.000043 16 H -0.000192 -0.000043 -0.000188 0.000016 0.000006 17 H -0.000701 -0.000810 0.005444 -0.000175 -0.000125 18 C 0.352012 0.372521 0.339174 -0.030482 -0.032918 19 H 0.608659 -0.040768 -0.030474 -0.014022 0.004663 20 H -0.040768 0.604310 -0.032918 0.004662 -0.013180 21 C -0.030474 -0.032918 5.061497 0.352021 0.372524 22 H -0.014022 0.004662 0.352021 0.608704 -0.040771 23 H 0.004663 -0.013180 0.372524 -0.040771 0.604310 Mulliken charges: 1 1 C 0.082746 2 H 0.169507 3 C 0.082713 4 H 0.169509 5 O -0.492811 6 O -0.492829 7 C 0.199940 8 H 0.154955 9 H 0.149511 10 C -0.157035 11 C -0.107660 12 C -0.107648 13 C -0.157034 14 H 0.127159 15 H 0.115469 16 H 0.115471 17 H 0.127148 18 C -0.277726 19 H 0.144593 20 H 0.143589 21 C -0.277714 22 H 0.144553 23 H 0.143596 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.252252 3 C 0.252222 5 O -0.492811 6 O -0.492829 7 C 0.504406 10 C -0.029876 11 C 0.007809 12 C 0.007823 13 C -0.029886 18 C 0.010455 21 C 0.010435 APT charges: 1 1 C -0.365136 2 H 0.517968 3 C -0.365261 4 H 0.518020 5 O -0.345483 6 O -0.345514 7 C -0.539909 8 H 0.630443 9 H 0.320115 10 C -0.593021 11 C -0.484314 12 C -0.484266 13 C -0.593034 14 H 0.460241 15 H 0.584541 16 H 0.584552 17 H 0.460252 18 C -0.861126 19 H 0.334861 20 H 0.546189 21 C -0.861203 22 H 0.334922 23 H 0.546160 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.152832 3 C 0.152760 5 O -0.345483 6 O -0.345514 7 C 0.410650 10 C -0.132781 11 C 0.100227 12 C 0.100287 13 C -0.132782 18 C 0.019925 21 C 0.019879 Electronic spatial extent (au): = 1390.8175 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3107 Y= -0.0001 Z= -0.2102 Tot= 0.3751 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8578 YY= -66.1582 ZZ= -61.7268 XY= -0.0016 XZ= 2.5997 YZ= -0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2769 YY= -1.5773 ZZ= 2.8541 XY= -0.0016 XZ= 2.5997 YZ= -0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 34.8805 YYY= 0.0063 ZZZ= -2.9478 XYY= -5.2685 XXY= -0.0059 XXZ= 1.4945 XZZ= 3.9418 YZZ= -0.0033 YYZ= -5.0897 XYZ= -0.0016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.5712 YYYY= -454.7208 ZZZZ= -407.1572 XXXY= -0.0162 XXXZ= 19.5215 YYYX= -0.0016 YYYZ= -0.0010 ZZZX= -0.3670 ZZZY= 0.0109 XXYY= -253.5426 XXZZ= -216.4198 YYZZ= -137.9530 XXYZ= -0.0079 YYXZ= 3.5003 ZZXY= 0.0028 N-N= 6.604955021179D+02 E-N=-2.486045540651D+03 KE= 4.958097657565D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.170430 29.026858 2 O -19.170422 29.026940 3 O -10.293252 15.889667 4 O -10.241224 15.882505 5 O -10.240696 15.893945 6 O -10.188196 15.891588 7 O -10.188172 15.884894 8 O -10.180503 15.882658 9 O -10.180306 15.889290 10 O -10.166783 15.876189 11 O -10.166271 15.886104 12 O -1.088066 2.283549 13 O -0.999377 2.767630 14 O -0.835078 1.394744 15 O -0.760558 1.677571 16 O -0.734132 1.497475 17 O -0.732313 1.513728 18 O -0.641315 1.900791 19 O -0.612371 1.610717 20 O -0.599432 1.542538 21 O -0.587115 1.401510 22 O -0.527540 1.247188 23 O -0.511442 1.103921 24 O -0.493561 1.049457 25 O -0.470938 1.359490 26 O -0.443158 1.028168 27 O -0.442933 1.608534 28 O -0.434988 1.689784 29 O -0.406481 1.392591 30 O -0.399569 1.219091 31 O -0.388386 1.811832 32 O -0.385864 1.223523 33 O -0.372177 1.422441 34 O -0.355783 1.384789 35 O -0.347154 2.474342 36 O -0.324456 1.482176 37 O -0.317516 1.405658 38 O -0.313640 1.774095 39 O -0.279437 1.502795 40 O -0.202592 1.352007 41 O -0.183863 1.752111 42 V 0.000699 1.510583 43 V 0.017768 1.637759 44 V 0.080537 0.954715 45 V 0.107048 1.041039 46 V 0.113938 1.991261 47 V 0.121000 0.961903 48 V 0.125966 1.514388 49 V 0.132778 1.334355 50 V 0.144502 1.273649 51 V 0.146396 1.254362 52 V 0.164468 1.924646 53 V 0.168392 1.646672 54 V 0.175842 1.299090 55 V 0.191588 1.262924 56 V 0.192281 1.997862 57 V 0.203074 1.233140 58 V 0.228738 1.229071 59 V 0.235387 1.167307 60 V 0.242939 1.427026 61 V 0.252974 1.464674 62 V 0.309558 1.689337 63 V 0.313899 1.507966 64 V 0.327912 1.919400 65 V 0.358517 2.545009 66 V 0.437492 1.981525 67 V 0.471549 1.808709 68 V 0.475966 1.813557 69 V 0.493236 1.677187 70 V 0.513318 2.067217 71 V 0.522684 1.954668 72 V 0.542361 2.476182 73 V 0.544428 1.921278 74 V 0.552825 1.951791 75 V 0.561814 2.276689 76 V 0.574682 2.142075 77 V 0.605496 2.269862 78 V 0.619010 1.980710 79 V 0.636783 1.989837 80 V 0.646221 2.490494 81 V 0.677819 2.473586 82 V 0.688274 2.500567 83 V 0.708618 2.479193 84 V 0.722632 2.480797 85 V 0.745080 2.569263 86 V 0.771339 2.525937 87 V 0.778571 2.228907 88 V 0.801067 2.668496 89 V 0.807664 2.458722 90 V 0.816137 2.576018 91 V 0.834057 2.514311 92 V 0.850850 2.703638 93 V 0.851680 2.261376 94 V 0.856997 2.778604 95 V 0.881780 2.805780 96 V 0.882696 2.626951 97 V 0.888651 2.728121 98 V 0.893935 2.460764 99 V 0.896007 2.577679 100 V 0.913977 2.683471 101 V 0.924734 2.584036 102 V 0.941918 2.582372 103 V 0.952620 2.695643 104 V 1.007900 2.239720 105 V 1.014877 2.432070 106 V 1.026768 2.835876 107 V 1.038007 2.336663 108 V 1.097710 3.175834 109 V 1.098684 2.941455 110 V 1.129622 2.461398 111 V 1.187440 2.701976 112 V 1.188680 3.036920 113 V 1.223280 2.411758 114 V 1.236811 2.496294 115 V 1.281799 2.619740 116 V 1.292379 2.575474 117 V 1.378441 2.658751 118 V 1.379515 2.833425 119 V 1.428284 2.612204 120 V 1.444430 2.590177 121 V 1.451131 2.633017 122 V 1.482603 2.611955 123 V 1.502767 2.854165 124 V 1.518752 2.815236 125 V 1.531071 2.760487 126 V 1.622052 2.793349 127 V 1.647009 2.764926 128 V 1.665598 2.877661 129 V 1.713809 2.911082 130 V 1.736635 2.905709 131 V 1.772000 2.929624 132 V 1.775600 3.074964 133 V 1.795619 3.099126 134 V 1.855951 3.224051 135 V 1.862834 3.107716 136 V 1.899427 3.317654 137 V 1.915572 3.229603 138 V 1.931438 3.860102 139 V 1.969233 3.391169 140 V 1.987794 3.402664 141 V 1.993931 3.617607 142 V 2.005321 3.415257 143 V 2.027609 3.666258 144 V 2.032434 3.533217 145 V 2.057432 3.452287 146 V 2.104239 3.471124 147 V 2.128640 3.540639 148 V 2.158675 3.709387 149 V 2.163887 3.696370 150 V 2.217982 3.479121 151 V 2.240107 3.497820 152 V 2.258222 3.596263 153 V 2.270184 3.523041 154 V 2.304416 3.965191 155 V 2.314246 3.629471 156 V 2.320767 3.612352 157 V 2.385436 3.744707 158 V 2.409874 3.826124 159 V 2.411518 3.714484 160 V 2.445102 3.898476 161 V 2.457696 3.856343 162 V 2.484178 3.901208 163 V 2.525496 3.951689 164 V 2.547609 4.029747 165 V 2.595653 4.300203 166 V 2.629264 4.423224 167 V 2.673327 4.227702 168 V 2.691292 4.250928 169 V 2.698592 4.367788 170 V 2.704135 4.335357 171 V 2.737030 4.261405 172 V 2.756573 4.301712 173 V 2.834061 4.416024 174 V 2.849233 4.641240 175 V 2.859931 4.635397 176 V 2.945440 4.770710 177 V 3.118593 4.888356 178 V 3.142470 4.867339 179 V 4.014589 10.856500 180 V 4.145424 10.684834 181 V 4.149643 10.153401 182 V 4.251737 10.325730 183 V 4.276321 10.302664 184 V 4.373814 10.564805 185 V 4.412405 10.414853 186 V 4.467979 10.422158 187 V 4.512066 10.458691 188 V 4.677880 10.784127 189 V 4.941014 11.865132 Total kinetic energy from orbitals= 4.958097657565D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 194.501 -0.005 175.155 1.202 0.018 128.431 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 0.001386258 0.021219613 0.022366224 2 1 0.003593789 -0.005356950 -0.009560236 3 6 0.001374230 -0.021231696 0.022358021 4 1 0.003585545 0.005361424 -0.009556714 5 8 0.007556127 0.017447130 -0.001540014 6 8 0.007539280 -0.017453173 -0.001535718 7 6 -0.021049270 0.000013101 -0.021539921 8 1 0.000681780 -0.000001409 0.008314249 9 1 0.007448640 -0.000002369 -0.001851203 10 6 0.019776910 -0.001080495 -0.006994584 11 6 -0.018797971 -0.018681104 0.000417150 12 6 -0.018794302 0.018700022 0.000422557 13 6 0.019794068 0.001067290 -0.006983209 14 1 -0.004464561 0.000248741 0.000197131 15 1 0.000357493 0.000825484 -0.002243746 16 1 0.000357236 -0.000823364 -0.002241727 17 1 -0.004466796 -0.000251484 0.000199340 18 6 0.000909650 -0.008992181 0.012507006 19 1 -0.008491745 0.000244874 -0.003077828 20 1 0.004642465 0.001711145 -0.004547129 21 6 0.000896190 0.008978043 0.012525227 22 1 -0.008481662 -0.000235594 -0.003084981 23 1 0.004646644 -0.001707046 -0.004549895 ------------------------------------------------------------------- Cartesian Forces: Max 0.022366224 RMS 0.010075359 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015353037 RMS 0.003646823 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 0.00056 0.00209 0.00370 Eigenvalues --- 0.00736 0.01351 0.01369 0.01493 0.01591 Eigenvalues --- 0.01863 0.01977 0.02292 0.02366 0.02510 Eigenvalues --- 0.02912 0.03108 0.03317 0.03321 0.03726 Eigenvalues --- 0.04193 0.04291 0.04731 0.05019 0.05281 Eigenvalues --- 0.05302 0.05453 0.05785 0.06217 0.06466 Eigenvalues --- 0.08244 0.08439 0.08849 0.09480 0.11214 Eigenvalues --- 0.11795 0.12189 0.12734 0.15493 0.16235 Eigenvalues --- 0.16925 0.18889 0.23095 0.23913 0.25539 Eigenvalues --- 0.26081 0.27579 0.28274 0.29852 0.30387 Eigenvalues --- 0.31020 0.32081 0.33257 0.33972 0.35161 Eigenvalues --- 0.35181 0.36042 0.36145 0.38804 0.38928 Eigenvalues --- 0.40731 0.41001 0.43353 Eigenvectors required to have negative eigenvalues: R4 R7 D4 D2 D23 1 0.55210 0.55197 -0.18651 0.18646 0.13884 D10 R2 D3 D7 D74 1 -0.13882 -0.13838 0.11764 -0.11763 -0.11475 RFO step: Lambda0=4.412896672D-03 Lambda=-1.42416219D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.697 Iteration 1 RMS(Cart)= 0.03193616 RMS(Int)= 0.00050477 Iteration 2 RMS(Cart)= 0.00052658 RMS(Int)= 0.00021469 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021469 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02848 0.00228 0.00000 0.00379 0.00379 2.03226 R2 2.64711 0.00406 0.00000 -0.01751 -0.01697 2.63014 R3 2.66905 -0.00857 0.00000 -0.02614 -0.02633 2.64271 R4 4.05253 0.00083 0.00000 0.17507 0.17524 4.22777 R5 2.02846 0.00229 0.00000 0.00379 0.00379 2.03226 R6 2.66901 -0.00857 0.00000 -0.02612 -0.02632 2.64270 R7 4.05305 0.00083 0.00000 0.17503 0.17520 4.22826 R8 2.74457 -0.01321 0.00000 -0.03748 -0.03753 2.70705 R9 2.74458 -0.01322 0.00000 -0.03750 -0.03755 2.70703 R10 2.07529 -0.00198 0.00000 0.00039 0.00039 2.07568 R11 2.07410 -0.00234 0.00000 -0.00115 -0.00142 2.07268 R12 4.29333 0.00203 0.00000 0.05764 0.05770 4.35103 R13 4.29229 0.00203 0.00000 0.05767 0.05774 4.35003 R14 2.62786 0.01534 0.00000 -0.00352 -0.00377 2.62409 R15 2.05903 -0.00043 0.00000 -0.00087 -0.00087 2.05816 R16 2.84870 0.00303 0.00000 0.00831 0.00844 2.85713 R17 2.65765 -0.01365 0.00000 -0.00170 -0.00222 2.65543 R18 2.05101 0.00172 0.00000 0.00359 0.00359 2.05460 R19 2.62781 0.01535 0.00000 -0.00349 -0.00374 2.62407 R20 2.05102 0.00172 0.00000 0.00359 0.00359 2.05461 R21 2.05902 -0.00042 0.00000 -0.00087 -0.00087 2.05816 R22 2.84867 0.00303 0.00000 0.00831 0.00844 2.85711 R23 2.09495 -0.00749 0.00000 -0.01619 -0.01604 2.07891 R24 2.09782 -0.00669 0.00000 -0.01456 -0.01456 2.08326 R25 2.91199 0.00339 0.00000 0.02078 0.02070 2.93269 R26 2.09493 -0.00748 0.00000 -0.01618 -0.01603 2.07890 R27 2.09784 -0.00670 0.00000 -0.01457 -0.01457 2.08327 A1 2.30118 -0.00510 0.00000 -0.03763 -0.03742 2.26375 A2 1.94101 0.00391 0.00000 0.03389 0.03379 1.97480 A3 1.53290 0.00303 0.00000 0.00503 0.00436 1.53727 A4 1.90602 -0.00242 0.00000 -0.00155 -0.00171 1.90431 A5 1.88094 -0.00063 0.00000 -0.00870 -0.00865 1.87230 A6 1.79099 0.00539 0.00000 0.01997 0.01981 1.81081 A7 2.30129 -0.00510 0.00000 -0.03766 -0.03745 2.26384 A8 1.90601 -0.00242 0.00000 -0.00156 -0.00171 1.90430 A9 1.88085 -0.00063 0.00000 -0.00868 -0.00862 1.87223 A10 1.94102 0.00391 0.00000 0.03389 0.03379 1.97481 A11 1.53282 0.00303 0.00000 0.00501 0.00435 1.53717 A12 1.79097 0.00539 0.00000 0.02002 0.01987 1.81084 A13 1.87452 0.00011 0.00000 -0.00451 -0.00451 1.87001 A14 1.87449 0.00011 0.00000 -0.00450 -0.00450 1.86999 A15 1.86182 0.00452 0.00000 0.01074 0.01080 1.87262 A16 1.88856 0.00115 0.00000 0.01768 0.01732 1.90588 A17 1.89786 -0.00031 0.00000 0.00783 0.00759 1.90545 A18 1.88855 0.00115 0.00000 0.01769 0.01733 1.90588 A19 1.89788 -0.00031 0.00000 0.00780 0.00757 1.90544 A20 2.02281 -0.00536 0.00000 -0.05675 -0.05655 1.96626 A21 1.81139 -0.00010 0.00000 -0.00096 -0.00098 1.81041 A22 1.81190 -0.00010 0.00000 -0.00101 -0.00102 1.81088 A23 1.07219 -0.00009 0.00000 -0.00572 -0.00591 1.06628 A24 1.66885 0.00670 0.00000 0.03139 0.03116 1.70001 A25 1.71098 0.00003 0.00000 0.00498 0.00549 1.71647 A26 1.69720 -0.00310 0.00000 -0.03399 -0.03406 1.66314 A27 2.10640 -0.00135 0.00000 -0.01240 -0.01282 2.09358 A28 2.09767 -0.00051 0.00000 0.00061 0.00111 2.09878 A29 2.00363 0.00024 0.00000 0.01008 0.01003 2.01366 A30 2.05851 -0.00022 0.00000 0.00587 0.00563 2.06415 A31 2.11458 -0.00009 0.00000 -0.00850 -0.00858 2.10599 A32 2.09693 -0.00005 0.00000 -0.00218 -0.00233 2.09460 A33 2.05854 -0.00022 0.00000 0.00587 0.00564 2.06418 A34 2.09692 -0.00005 0.00000 -0.00217 -0.00233 2.09459 A35 2.11457 -0.00009 0.00000 -0.00851 -0.00859 2.10598 A36 1.66885 0.00670 0.00000 0.03138 0.03115 1.70001 A37 1.71095 0.00004 0.00000 0.00502 0.00553 1.71648 A38 1.69693 -0.00310 0.00000 -0.03398 -0.03404 1.66288 A39 2.10639 -0.00134 0.00000 -0.01240 -0.01282 2.09357 A40 2.09778 -0.00051 0.00000 0.00059 0.00110 2.09887 A41 2.00365 0.00024 0.00000 0.01008 0.01003 2.01368 A42 1.91808 -0.00015 0.00000 0.00343 0.00381 1.92189 A43 1.88381 0.00037 0.00000 -0.00510 -0.00514 1.87867 A44 1.96886 -0.00115 0.00000 -0.00095 -0.00131 1.96755 A45 1.84599 -0.00035 0.00000 -0.00172 -0.00184 1.84415 A46 1.93013 0.00093 0.00000 0.00724 0.00706 1.93719 A47 1.91233 0.00039 0.00000 -0.00332 -0.00303 1.90930 A48 2.14670 -0.00066 0.00000 0.00470 0.00484 2.15154 A49 1.96890 -0.00115 0.00000 -0.00094 -0.00131 1.96759 A50 1.91817 -0.00015 0.00000 0.00341 0.00380 1.92197 A51 1.88373 0.00037 0.00000 -0.00510 -0.00514 1.87859 A52 1.93014 0.00092 0.00000 0.00723 0.00704 1.93718 A53 1.91230 0.00040 0.00000 -0.00330 -0.00302 1.90927 A54 1.84595 -0.00035 0.00000 -0.00171 -0.00183 1.84413 A55 2.14696 -0.00066 0.00000 0.00471 0.00484 2.15180 D1 0.00012 0.00000 0.00000 -0.00003 -0.00003 0.00009 D2 2.54371 -0.00576 0.00000 0.00366 0.00360 2.54731 D3 -1.80633 -0.00098 0.00000 0.02187 0.02156 -1.78477 D4 -2.54325 0.00576 0.00000 -0.00379 -0.00373 -2.54698 D5 0.00034 0.00000 0.00000 -0.00010 -0.00010 0.00025 D6 1.93348 0.00478 0.00000 0.01812 0.01786 1.95134 D7 1.80672 0.00097 0.00000 -0.02193 -0.02162 1.78510 D8 -1.93287 -0.00479 0.00000 -0.01823 -0.01798 -1.95085 D9 0.00027 0.00000 0.00000 -0.00002 -0.00002 0.00024 D10 -2.71076 0.00651 0.00000 0.00823 0.00848 -2.70228 D11 -0.03594 -0.00082 0.00000 -0.01261 -0.01252 -0.04846 D12 1.95638 0.00009 0.00000 -0.01345 -0.01342 1.94296 D13 1.31366 -0.00195 0.00000 -0.02335 -0.02342 1.29025 D14 -0.81784 -0.00210 0.00000 -0.01877 -0.01889 -0.83673 D15 -2.84974 -0.00168 0.00000 -0.02272 -0.02293 -2.87267 D16 -1.01715 0.00249 0.00000 0.01744 0.01719 -0.99996 D17 3.13454 0.00234 0.00000 0.02203 0.02172 -3.12693 D18 1.10263 0.00276 0.00000 0.01807 0.01768 1.12031 D19 -3.02773 0.00299 0.00000 0.01347 0.01353 -3.01420 D20 1.12396 0.00284 0.00000 0.01806 0.01806 1.14201 D21 -0.90795 0.00326 0.00000 0.01410 0.01402 -0.89393 D22 0.03540 0.00082 0.00000 0.01276 0.01267 0.04808 D23 2.71043 -0.00650 0.00000 -0.00812 -0.00838 2.70206 D24 -1.95681 -0.00008 0.00000 0.01356 0.01353 -1.94328 D25 1.01668 -0.00249 0.00000 -0.01744 -0.01719 0.99950 D26 -3.13501 -0.00234 0.00000 -0.02202 -0.02171 3.12646 D27 -1.10316 -0.00276 0.00000 -0.01805 -0.01765 -1.12081 D28 -1.31419 0.00195 0.00000 0.02338 0.02345 -1.29075 D29 0.81730 0.00211 0.00000 0.01880 0.01892 0.83622 D30 2.84915 0.00168 0.00000 0.02278 0.02298 2.87213 D31 3.02721 -0.00299 0.00000 -0.01344 -0.01350 3.01371 D32 -1.12449 -0.00283 0.00000 -0.01802 -0.01802 -1.14251 D33 0.90736 -0.00326 0.00000 -0.01405 -0.01396 0.89340 D34 -0.05634 -0.00152 0.00000 -0.02054 -0.02058 -0.07692 D35 -2.08480 -0.00575 0.00000 -0.05542 -0.05574 -2.14053 D36 1.98770 0.00037 0.00000 -0.00166 -0.00175 1.98594 D37 0.05654 0.00152 0.00000 0.02049 0.02053 0.07706 D38 2.08501 0.00575 0.00000 0.05535 0.05567 2.14068 D39 -1.98748 -0.00037 0.00000 0.00159 0.00168 -1.98580 D40 -0.45629 -0.00258 0.00000 -0.01377 -0.01391 -0.47020 D41 -1.56399 -0.00246 0.00000 -0.00751 -0.00746 -1.57145 D42 1.56460 0.00245 0.00000 0.00742 0.00737 1.57198 D43 0.45691 0.00257 0.00000 0.01368 0.01382 0.47073 D44 -2.58744 -0.00006 0.00000 -0.00317 -0.00327 -2.59071 D45 2.58805 0.00006 0.00000 0.00308 0.00318 2.59123 D46 -1.20972 -0.00071 0.00000 -0.02203 -0.02212 -1.23184 D47 0.50796 -0.00079 0.00000 -0.02365 -0.02378 0.48418 D48 1.20848 0.00071 0.00000 0.02212 0.02222 1.23071 D49 -0.50833 0.00079 0.00000 0.02367 0.02381 -0.48453 D50 1.16010 -0.00334 0.00000 -0.01122 -0.01152 1.14858 D51 -1.80807 -0.00098 0.00000 0.02035 0.02021 -1.78786 D52 2.95440 0.00061 0.00000 0.01158 0.01128 2.96569 D53 -0.01377 0.00297 0.00000 0.04315 0.04302 0.02925 D54 -0.61590 -0.00369 0.00000 0.00939 0.00921 -0.60669 D55 2.69911 -0.00133 0.00000 0.04096 0.04095 2.74006 D56 -1.17322 -0.00265 0.00000 -0.02743 -0.02700 -1.20022 D57 0.98954 -0.00239 0.00000 -0.01614 -0.01588 0.97365 D58 2.99473 -0.00268 0.00000 -0.01917 -0.01889 2.97583 D59 0.58679 0.00323 0.00000 -0.01115 -0.01096 0.57583 D60 2.74956 0.00349 0.00000 0.00014 0.00015 2.74971 D61 -1.52844 0.00320 0.00000 -0.00289 -0.00286 -1.53130 D62 -2.95957 -0.00120 0.00000 -0.01834 -0.01820 -2.97776 D63 -0.79680 -0.00093 0.00000 -0.00706 -0.00708 -0.80388 D64 1.20839 -0.00122 0.00000 -0.01009 -0.01009 1.19830 D65 0.00008 0.00000 0.00000 -0.00002 -0.00002 0.00006 D66 -2.96996 0.00234 0.00000 0.03189 0.03216 -2.93780 D67 2.97007 -0.00234 0.00000 -0.03192 -0.03219 2.93788 D68 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D69 -1.16001 0.00334 0.00000 0.01123 0.01154 -1.14848 D70 -2.95428 -0.00061 0.00000 -0.01160 -0.01131 -2.96559 D71 0.61570 0.00369 0.00000 -0.00937 -0.00919 0.60651 D72 1.80821 0.00098 0.00000 -0.02034 -0.02020 1.78801 D73 0.01395 -0.00297 0.00000 -0.04318 -0.04305 -0.02910 D74 -2.69926 0.00133 0.00000 -0.04094 -0.04092 -2.74019 D75 -0.98922 0.00239 0.00000 0.01610 0.01584 -0.97337 D76 -2.99444 0.00268 0.00000 0.01914 0.01886 -2.97558 D77 1.17344 0.00265 0.00000 0.02741 0.02699 1.20043 D78 -2.74910 -0.00349 0.00000 -0.00017 -0.00019 -2.74928 D79 1.52887 -0.00320 0.00000 0.00287 0.00283 1.53170 D80 -0.58644 -0.00323 0.00000 0.01114 0.01096 -0.57548 D81 0.79696 0.00093 0.00000 0.00707 0.00709 0.80405 D82 -1.20827 0.00122 0.00000 0.01011 0.01011 -1.19816 D83 2.95961 0.00120 0.00000 0.01838 0.01823 2.97785 D84 1.72221 -0.00040 0.00000 0.02534 0.02537 1.74757 D85 -2.53182 -0.00023 0.00000 0.02012 0.02021 -2.51161 D86 -0.46283 0.00052 0.00000 0.01898 0.01924 -0.44359 D87 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D88 -2.15636 0.00033 0.00000 -0.00922 -0.00937 -2.16573 D89 2.09871 -0.00001 0.00000 -0.00938 -0.00943 2.08928 D90 2.15579 -0.00033 0.00000 0.00925 0.00940 2.16519 D91 -0.00037 0.00000 0.00000 0.00003 0.00003 -0.00034 D92 -2.02848 -0.00034 0.00000 -0.00014 -0.00003 -2.02851 D93 -2.09923 0.00001 0.00000 0.00940 0.00945 -2.08977 D94 2.02781 0.00034 0.00000 0.00018 0.00008 2.02789 D95 -0.00030 0.00000 0.00000 0.00002 0.00002 -0.00029 D96 -1.72152 0.00040 0.00000 -0.02539 -0.02541 -1.74694 D97 0.46363 -0.00052 0.00000 -0.01905 -0.01930 0.44433 D98 2.53256 0.00023 0.00000 -0.02017 -0.02026 2.51230 Item Value Threshold Converged? Maximum Force 0.015353 0.000450 NO RMS Force 0.003647 0.000300 NO Maximum Displacement 0.121706 0.001800 NO RMS Displacement 0.031939 0.001200 NO Predicted change in Energy=-4.941156D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.689539 0.696251 -1.003170 2 1 0 0.419188 1.383565 -1.784870 3 6 0 0.689490 -0.695561 -1.003713 4 1 0 0.419177 -1.382316 -1.785912 5 8 0 1.746499 -1.153698 -0.210922 6 8 0 1.746780 1.153711 -0.210280 7 6 0 2.384262 -0.000223 0.350176 8 1 0 3.445365 -0.000270 0.066366 9 1 0 2.237608 -0.000504 1.437140 10 6 0 -1.134917 1.360243 0.108460 11 6 0 -2.072349 0.703217 -0.677528 12 6 0 -2.072629 -0.701974 -0.678247 13 6 0 -1.135534 -1.360215 0.107104 14 1 0 -0.998769 2.436102 0.007472 15 1 0 -2.656453 1.247530 -1.415537 16 1 0 -2.656942 -1.245288 -1.416828 17 1 0 -0.999779 -2.436009 0.004924 18 6 0 -0.710012 -0.776726 1.435398 19 1 0 0.275725 -1.171123 1.723526 20 1 0 -1.412742 -1.143125 2.201713 21 6 0 -0.709818 0.775187 1.436215 22 1 0 0.275922 1.169020 1.725090 23 1 0 -1.412682 1.140931 2.202723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075428 0.000000 3 C 1.391812 2.237417 0.000000 4 H 2.237459 2.765881 1.075425 0.000000 5 O 2.273132 3.267532 1.398454 2.072352 0.000000 6 O 1.398464 2.072358 2.273149 3.267504 2.307409 7 C 2.277873 3.214779 2.277885 3.214749 1.432507 8 H 3.037042 3.807863 3.036997 3.807729 2.072059 9 H 2.972726 3.950145 2.972799 3.950211 2.070544 10 C 2.237241 2.449588 2.965083 3.677701 3.837246 11 C 2.781029 2.810131 3.112994 3.433026 4.271937 12 C 3.112906 3.432672 2.781235 2.810495 3.874040 13 C 2.965241 3.677642 2.237497 2.449719 2.906872 14 H 2.626569 2.516132 3.698651 4.450518 4.524472 15 H 3.416082 3.100722 3.891083 4.063590 5.157806 16 H 3.890968 4.063115 3.416354 3.101211 4.566497 17 H 3.698798 4.450390 2.626811 2.516108 3.038578 18 C 3.174117 4.038821 2.813264 3.466792 2.981094 19 H 3.330645 4.342332 2.799141 3.518712 2.430138 20 H 4.251372 5.062901 3.859332 4.394803 3.975138 21 C 2.813367 3.467011 3.174021 4.038756 3.530885 22 H 2.799642 3.519428 3.330775 4.342462 3.362403 23 H 3.859382 4.394942 4.251242 5.062776 4.590363 6 7 8 9 10 6 O 0.000000 7 C 1.432500 0.000000 8 H 2.072052 1.098403 0.000000 9 H 2.070536 1.096813 1.826937 0.000000 10 C 2.906617 3.780729 4.778258 3.871814 0.000000 11 C 3.873889 4.627351 5.611902 4.852089 1.388611 12 C 4.272054 4.627525 5.612049 4.852326 2.398114 13 C 3.837746 3.781220 4.778676 3.872454 2.720459 14 H 3.038088 4.183063 5.068501 4.295944 1.089131 15 H 4.566169 5.484836 6.401970 5.800619 2.156466 16 H 5.157880 5.485092 6.402194 5.800969 3.381104 17 H 4.525041 4.183776 5.069113 4.296929 3.800068 18 C 3.531384 3.369747 4.443455 3.048112 2.551068 19 H 3.362805 2.775432 3.763468 2.302466 3.317553 20 H 4.590833 4.376260 5.428354 3.900668 3.275018 21 C 2.981459 3.369580 4.443351 3.047788 1.511930 22 H 2.430908 2.775358 3.763505 2.301936 2.154188 23 H 3.975544 4.376180 5.428350 3.900463 2.123956 11 12 13 14 15 11 C 0.000000 12 C 1.405191 0.000000 13 C 2.398129 1.388599 0.000000 14 H 2.150509 3.386872 3.800086 0.000000 15 H 1.087249 2.164488 3.381118 2.487081 0.000000 16 H 2.164483 1.087251 2.156446 4.281449 2.492818 17 H 3.386870 2.150491 1.089130 4.872112 4.281441 18 C 2.917301 2.515911 1.511917 3.527693 4.001758 19 H 3.845993 3.391664 2.154119 4.193000 4.929631 20 H 3.483401 2.987346 2.123996 4.218641 4.510714 21 C 2.515866 2.917226 2.551022 2.209850 3.484966 22 H 3.391743 3.846081 3.317698 2.486071 4.297502 23 H 2.987072 3.483076 3.274777 2.582231 3.827549 16 17 18 19 20 16 H 0.000000 17 H 2.487044 0.000000 18 C 3.485008 2.209851 0.000000 19 H 4.297425 2.486049 1.100111 0.000000 20 H 3.827834 2.582242 1.102414 1.755098 0.000000 21 C 4.001684 3.527670 1.551914 2.200446 2.181745 22 H 4.929729 4.193163 2.200435 2.340143 2.902545 23 H 4.510364 4.218449 2.181730 2.902748 2.284056 21 22 23 21 C 0.000000 22 H 1.100107 0.000000 23 H 1.102416 1.755080 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 0.698424 0.696206 -0.993797 2 1 0 0.439347 1.383475 -1.779345 3 6 0 0.698394 -0.695606 -0.994265 4 1 0 0.439375 -1.382406 -1.780238 5 8 0 1.743884 -1.153690 -0.186316 6 8 0 1.744136 1.153719 -0.185793 7 6 0 2.373494 -0.000179 0.383843 8 1 0 3.438573 -0.000232 0.115338 9 1 0 2.211207 -0.000403 1.468584 10 6 0 -1.141852 1.360240 0.091418 11 6 0 -2.067867 0.703163 -0.707948 12 6 0 -2.068124 -0.702028 -0.708596 13 6 0 -1.142426 -1.360218 0.090199 14 1 0 -1.004274 2.436095 -0.007659 15 1 0 -2.641290 1.247430 -1.454320 16 1 0 -2.641740 -1.245388 -1.455483 17 1 0 -1.005205 -2.436016 -0.009958 18 6 0 -0.736076 -0.776654 1.424450 19 1 0 0.245415 -1.171025 1.726760 20 1 0 -1.449761 -1.143017 2.180589 21 6 0 -0.735906 0.775260 1.425186 22 1 0 0.245569 1.169117 1.728200 23 1 0 -1.449736 1.141039 2.181476 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9063225 1.0592353 0.9899796 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 656.3018910407 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 0.000025 0.006233 -0.000005 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) = -500.486807169 A.U. after 13 cycles NFock= 13 Conv=0.27D-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 -0.000798750 0.009546602 0.009112368 2 1 0.001635200 -0.002786457 -0.004250380 3 6 -0.000802373 -0.009551194 0.009110388 4 1 0.001629474 0.002789167 -0.004247791 5 8 0.004070887 0.005740632 -0.001407134 6 8 0.004061590 -0.005742545 -0.001402608 7 6 -0.007245805 0.000005093 -0.007823345 8 1 0.000428149 -0.000000607 0.003739702 9 1 0.003954864 -0.000003653 0.000136192 10 6 0.008622740 -0.000581391 -0.003656060 11 6 -0.008269394 -0.006043101 0.001194936 12 6 -0.008267700 0.006048468 0.001196468 13 6 0.008630569 0.000577381 -0.003653470 14 1 -0.002385971 0.000223182 0.000479259 15 1 0.000584408 0.000241370 -0.001146462 16 1 0.000583874 -0.000240607 -0.001145256 17 1 -0.002387414 -0.000224304 0.000481013 18 6 -0.000198955 -0.002877728 0.004838801 19 1 -0.003326705 -0.000538327 -0.001791892 20 1 0.001502860 0.000581902 -0.001407363 21 6 -0.000203823 0.002872207 0.004847653 22 1 -0.003322606 0.000544424 -0.001797338 23 1 0.001504881 -0.000580514 -0.001407684 ------------------------------------------------------------------- Cartesian Forces: Max 0.009551194 RMS 0.004098900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005760811 RMS 0.001409014 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 --- -0.04203 0.00052 0.00056 0.00208 0.00370 Eigenvalues --- 0.00737 0.01363 0.01369 0.01493 0.01582 Eigenvalues --- 0.01827 0.01977 0.02291 0.02358 0.02510 Eigenvalues --- 0.02908 0.03108 0.03316 0.03320 0.03726 Eigenvalues --- 0.04171 0.04290 0.04730 0.05030 0.05279 Eigenvalues --- 0.05302 0.05452 0.05631 0.06218 0.06465 Eigenvalues --- 0.08241 0.08399 0.08866 0.09430 0.11208 Eigenvalues --- 0.11790 0.12181 0.12729 0.15491 0.16238 Eigenvalues --- 0.16922 0.18901 0.23092 0.23910 0.25534 Eigenvalues --- 0.26073 0.27576 0.28270 0.29837 0.30387 Eigenvalues --- 0.31002 0.32080 0.33290 0.33983 0.35161 Eigenvalues --- 0.35182 0.36042 0.36146 0.38804 0.38927 Eigenvalues --- 0.40727 0.41000 0.43296 Eigenvectors required to have negative eigenvalues: R4 R7 D4 D2 D23 1 0.55581 0.55569 -0.18272 0.18268 0.14314 D10 R2 D3 D7 D74 1 -0.14312 -0.13454 0.11437 -0.11436 -0.11012 RFO step: Lambda0=7.610359395D-04 Lambda=-3.69337302D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02752617 RMS(Int)= 0.00035387 Iteration 2 RMS(Cart)= 0.00034755 RMS(Int)= 0.00016684 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016684 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03226 0.00090 0.00000 0.00291 0.00291 2.03517 R2 2.63014 0.00241 0.00000 -0.00812 -0.00770 2.62244 R3 2.64271 -0.00220 0.00000 -0.01146 -0.01145 2.63126 R4 4.22777 0.00085 0.00000 0.12822 0.12835 4.35613 R5 2.03226 0.00090 0.00000 0.00291 0.00291 2.03517 R6 2.64270 -0.00220 0.00000 -0.01145 -0.01144 2.63125 R7 4.22826 0.00085 0.00000 0.12811 0.12825 4.35650 R8 2.70705 -0.00401 0.00000 -0.01493 -0.01504 2.69201 R9 2.70703 -0.00401 0.00000 -0.01493 -0.01504 2.69199 R10 2.07568 -0.00055 0.00000 0.00031 0.00031 2.07599 R11 2.07268 -0.00059 0.00000 0.00197 0.00182 2.07450 R12 4.35103 0.00153 0.00000 0.07359 0.07359 4.42461 R13 4.35003 0.00153 0.00000 0.07392 0.07391 4.42394 R14 2.62409 0.00576 0.00000 -0.00470 -0.00483 2.61926 R15 2.05816 -0.00012 0.00000 -0.00021 -0.00021 2.05795 R16 2.85713 0.00124 0.00000 0.00506 0.00511 2.86224 R17 2.65543 -0.00454 0.00000 0.00380 0.00353 2.65896 R18 2.05460 0.00059 0.00000 0.00191 0.00191 2.05651 R19 2.62407 0.00576 0.00000 -0.00468 -0.00481 2.61926 R20 2.05461 0.00058 0.00000 0.00190 0.00190 2.05651 R21 2.05816 -0.00012 0.00000 -0.00021 -0.00021 2.05795 R22 2.85711 0.00124 0.00000 0.00507 0.00511 2.86222 R23 2.07891 -0.00229 0.00000 -0.00845 -0.00846 2.07045 R24 2.08326 -0.00213 0.00000 -0.00673 -0.00673 2.07653 R25 2.93269 0.00133 0.00000 0.01205 0.01198 2.94467 R26 2.07890 -0.00229 0.00000 -0.00845 -0.00845 2.07045 R27 2.08327 -0.00213 0.00000 -0.00673 -0.00673 2.07653 A1 2.26375 -0.00235 0.00000 -0.03652 -0.03634 2.22742 A2 1.97480 0.00161 0.00000 0.02144 0.02096 1.99576 A3 1.53727 0.00144 0.00000 0.00836 0.00786 1.54513 A4 1.90431 -0.00096 0.00000 -0.00064 -0.00088 1.90343 A5 1.87230 -0.00033 0.00000 -0.00654 -0.00652 1.86578 A6 1.81081 0.00234 0.00000 0.03143 0.03135 1.84216 A7 2.26384 -0.00235 0.00000 -0.03656 -0.03638 2.22746 A8 1.90430 -0.00096 0.00000 -0.00063 -0.00088 1.90342 A9 1.87223 -0.00033 0.00000 -0.00651 -0.00650 1.86573 A10 1.97481 0.00161 0.00000 0.02144 0.02095 1.99577 A11 1.53717 0.00144 0.00000 0.00835 0.00785 1.54502 A12 1.81084 0.00234 0.00000 0.03147 0.03140 1.84224 A13 1.87001 0.00008 0.00000 -0.00299 -0.00315 1.86686 A14 1.86999 0.00008 0.00000 -0.00298 -0.00314 1.86685 A15 1.87262 0.00166 0.00000 0.00326 0.00292 1.87554 A16 1.90588 0.00048 0.00000 0.01017 0.01009 1.91597 A17 1.90545 -0.00011 0.00000 0.01091 0.01096 1.91641 A18 1.90588 0.00048 0.00000 0.01018 0.01010 1.91598 A19 1.90544 -0.00011 0.00000 0.01090 0.01095 1.91639 A20 1.96626 -0.00221 0.00000 -0.04331 -0.04327 1.92298 A21 1.81041 -0.00015 0.00000 -0.00259 -0.00259 1.80782 A22 1.81088 -0.00015 0.00000 -0.00276 -0.00275 1.80813 A23 1.06628 -0.00019 0.00000 -0.00778 -0.00786 1.05842 A24 1.70001 0.00292 0.00000 0.02267 0.02254 1.72256 A25 1.71647 0.00018 0.00000 0.01631 0.01653 1.73300 A26 1.66314 -0.00130 0.00000 -0.02535 -0.02531 1.63783 A27 2.09358 -0.00069 0.00000 -0.01169 -0.01212 2.08146 A28 2.09878 -0.00030 0.00000 0.00093 0.00116 2.09994 A29 2.01366 0.00020 0.00000 0.00484 0.00494 2.01860 A30 2.06415 -0.00015 0.00000 0.00345 0.00332 2.06747 A31 2.10599 -0.00008 0.00000 -0.00659 -0.00682 2.09917 A32 2.09460 0.00001 0.00000 -0.00352 -0.00380 2.09081 A33 2.06418 -0.00015 0.00000 0.00344 0.00332 2.06750 A34 2.09459 0.00001 0.00000 -0.00351 -0.00379 2.09080 A35 2.10598 -0.00008 0.00000 -0.00659 -0.00682 2.09916 A36 1.70001 0.00292 0.00000 0.02266 0.02254 1.72254 A37 1.71648 0.00018 0.00000 0.01634 0.01657 1.73305 A38 1.66288 -0.00130 0.00000 -0.02529 -0.02525 1.63763 A39 2.09357 -0.00069 0.00000 -0.01169 -0.01212 2.08145 A40 2.09887 -0.00030 0.00000 0.00089 0.00113 2.10000 A41 2.01368 0.00020 0.00000 0.00484 0.00494 2.01861 A42 1.92189 0.00000 0.00000 -0.00737 -0.00712 1.91477 A43 1.87867 0.00009 0.00000 -0.00034 -0.00038 1.87829 A44 1.96755 -0.00039 0.00000 -0.00013 -0.00031 1.96724 A45 1.84415 -0.00013 0.00000 -0.00041 -0.00047 1.84368 A46 1.93719 0.00030 0.00000 0.01026 0.01013 1.94732 A47 1.90930 0.00015 0.00000 -0.00235 -0.00218 1.90711 A48 2.15154 0.00000 0.00000 0.00508 0.00491 2.15645 A49 1.96759 -0.00039 0.00000 -0.00013 -0.00032 1.96727 A50 1.92197 0.00000 0.00000 -0.00740 -0.00715 1.91482 A51 1.87859 0.00009 0.00000 -0.00032 -0.00036 1.87824 A52 1.93718 0.00030 0.00000 0.01026 0.01012 1.94731 A53 1.90927 0.00015 0.00000 -0.00234 -0.00217 1.90710 A54 1.84413 -0.00013 0.00000 -0.00039 -0.00045 1.84367 A55 2.15180 0.00000 0.00000 0.00501 0.00483 2.15663 D1 0.00009 0.00000 0.00000 -0.00007 -0.00007 0.00001 D2 2.54731 -0.00262 0.00000 -0.02044 -0.02029 2.52702 D3 -1.78477 -0.00053 0.00000 0.01251 0.01247 -1.77230 D4 -2.54698 0.00262 0.00000 0.02022 0.02008 -2.52691 D5 0.00025 0.00000 0.00000 -0.00014 -0.00014 0.00010 D6 1.95134 0.00209 0.00000 0.03280 0.03263 1.98397 D7 1.78510 0.00052 0.00000 -0.01266 -0.01262 1.77248 D8 -1.95085 -0.00209 0.00000 -0.03302 -0.03284 -1.98370 D9 0.00024 0.00000 0.00000 -0.00008 -0.00007 0.00017 D10 -2.70228 0.00288 0.00000 0.01002 0.01054 -2.69175 D11 -0.04846 -0.00057 0.00000 -0.02685 -0.02687 -0.07533 D12 1.94296 -0.00021 0.00000 -0.01921 -0.01914 1.92382 D13 1.29025 -0.00100 0.00000 -0.02559 -0.02564 1.26460 D14 -0.83673 -0.00107 0.00000 -0.02317 -0.02340 -0.86013 D15 -2.87267 -0.00103 0.00000 -0.02568 -0.02582 -2.89850 D16 -0.99996 0.00104 0.00000 0.01182 0.01168 -0.98827 D17 -3.12693 0.00097 0.00000 0.01425 0.01392 -3.11301 D18 1.12031 0.00101 0.00000 0.01174 0.01150 1.13181 D19 -3.01420 0.00118 0.00000 0.00081 0.00090 -3.01330 D20 1.14201 0.00111 0.00000 0.00324 0.00314 1.14515 D21 -0.89393 0.00115 0.00000 0.00073 0.00072 -0.89321 D22 0.04808 0.00057 0.00000 0.02708 0.02710 0.07517 D23 2.70206 -0.00288 0.00000 -0.00986 -0.01038 2.69168 D24 -1.94328 0.00021 0.00000 0.01938 0.01931 -1.92397 D25 0.99950 -0.00104 0.00000 -0.01171 -0.01157 0.98793 D26 3.12646 -0.00097 0.00000 -0.01413 -0.01380 3.11266 D27 -1.12081 -0.00101 0.00000 -0.01160 -0.01136 -1.13217 D28 -1.29075 0.00100 0.00000 0.02575 0.02580 -1.26495 D29 0.83622 0.00107 0.00000 0.02333 0.02357 0.85979 D30 2.87213 0.00103 0.00000 0.02586 0.02600 2.89813 D31 3.01371 -0.00118 0.00000 -0.00066 -0.00074 3.01297 D32 -1.14251 -0.00111 0.00000 -0.00308 -0.00297 -1.14548 D33 0.89340 -0.00115 0.00000 -0.00055 -0.00054 0.89287 D34 -0.07692 -0.00102 0.00000 -0.04329 -0.04346 -0.12038 D35 -2.14053 -0.00278 0.00000 -0.06273 -0.06279 -2.20332 D36 1.98594 -0.00028 0.00000 -0.02263 -0.02265 1.96330 D37 0.07706 0.00102 0.00000 0.04321 0.04338 0.12044 D38 2.14068 0.00278 0.00000 0.06263 0.06270 2.20338 D39 -1.98580 0.00028 0.00000 0.02253 0.02255 -1.96325 D40 -0.47020 -0.00106 0.00000 -0.01271 -0.01275 -0.48295 D41 -1.57145 -0.00082 0.00000 -0.00381 -0.00378 -1.57523 D42 1.57198 0.00081 0.00000 0.00359 0.00356 1.57554 D43 0.47073 0.00105 0.00000 0.01248 0.01252 0.48325 D44 -2.59071 -0.00012 0.00000 -0.00456 -0.00459 -2.59530 D45 2.59123 0.00012 0.00000 0.00433 0.00437 2.59560 D46 -1.23184 -0.00048 0.00000 -0.02825 -0.02825 -1.26009 D47 0.48418 -0.00060 0.00000 -0.03137 -0.03136 0.45282 D48 1.23071 0.00048 0.00000 0.02863 0.02863 1.25933 D49 -0.48453 0.00060 0.00000 0.03148 0.03147 -0.45306 D50 1.14858 -0.00144 0.00000 -0.00818 -0.00830 1.14029 D51 -1.78786 -0.00026 0.00000 0.02880 0.02879 -1.75907 D52 2.96569 0.00042 0.00000 0.02213 0.02185 2.98753 D53 0.02925 0.00160 0.00000 0.05911 0.05893 0.08818 D54 -0.60669 -0.00163 0.00000 0.00757 0.00745 -0.59924 D55 2.74006 -0.00045 0.00000 0.04455 0.04454 2.78459 D56 -1.20022 -0.00110 0.00000 -0.01963 -0.01941 -1.21964 D57 0.97365 -0.00100 0.00000 -0.01193 -0.01185 0.96180 D58 2.97583 -0.00111 0.00000 -0.01641 -0.01627 2.95957 D59 0.57583 0.00147 0.00000 -0.00832 -0.00820 0.56763 D60 2.74971 0.00157 0.00000 -0.00063 -0.00064 2.74907 D61 -1.53130 0.00147 0.00000 -0.00511 -0.00506 -1.53635 D62 -2.97776 -0.00069 0.00000 -0.02611 -0.02610 -3.00386 D63 -0.80388 -0.00059 0.00000 -0.01842 -0.01854 -0.82242 D64 1.19830 -0.00069 0.00000 -0.02290 -0.02296 1.17534 D65 0.00006 0.00000 0.00000 -0.00004 -0.00004 0.00003 D66 -2.93780 0.00119 0.00000 0.03709 0.03725 -2.90055 D67 2.93788 -0.00119 0.00000 -0.03715 -0.03731 2.90057 D68 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D69 -1.14848 0.00144 0.00000 0.00819 0.00830 -1.14017 D70 -2.96559 -0.00042 0.00000 -0.02217 -0.02188 -2.98747 D71 0.60651 0.00163 0.00000 -0.00750 -0.00738 0.59913 D72 1.78801 0.00026 0.00000 -0.02881 -0.02880 1.75921 D73 -0.02910 -0.00160 0.00000 -0.05916 -0.05898 -0.08808 D74 -2.74019 0.00045 0.00000 -0.04450 -0.04448 -2.78467 D75 -0.97337 0.00100 0.00000 0.01184 0.01176 -0.96161 D76 -2.97558 0.00111 0.00000 0.01634 0.01619 -2.95939 D77 1.20043 0.00110 0.00000 0.01958 0.01936 1.21979 D78 -2.74928 -0.00157 0.00000 0.00051 0.00053 -2.74875 D79 1.53170 -0.00147 0.00000 0.00501 0.00496 1.53666 D80 -0.57548 -0.00147 0.00000 0.00825 0.00813 -0.56735 D81 0.80405 0.00059 0.00000 0.01840 0.01852 0.82257 D82 -1.19816 0.00069 0.00000 0.02290 0.02296 -1.17520 D83 2.97785 0.00069 0.00000 0.02614 0.02613 3.00398 D84 1.74757 0.00017 0.00000 0.02720 0.02723 1.77481 D85 -2.51161 0.00020 0.00000 0.02296 0.02307 -2.48854 D86 -0.44359 0.00046 0.00000 0.02533 0.02555 -0.41804 D87 -0.00021 0.00000 0.00000 0.00004 0.00004 -0.00017 D88 -2.16573 0.00007 0.00000 0.00203 0.00194 -2.16378 D89 2.08928 -0.00004 0.00000 -0.00205 -0.00209 2.08719 D90 2.16519 -0.00007 0.00000 -0.00190 -0.00181 2.16338 D91 -0.00034 0.00000 0.00000 0.00009 0.00010 -0.00024 D92 -2.02851 -0.00011 0.00000 -0.00398 -0.00394 -2.03245 D93 -2.08977 0.00004 0.00000 0.00215 0.00220 -2.08757 D94 2.02789 0.00011 0.00000 0.00415 0.00410 2.03199 D95 -0.00029 0.00000 0.00000 0.00007 0.00007 -0.00022 D96 -1.74694 -0.00017 0.00000 -0.02739 -0.02742 -1.77436 D97 0.44433 -0.00046 0.00000 -0.02556 -0.02578 0.41855 D98 2.51230 -0.00020 0.00000 -0.02317 -0.02328 2.48902 Item Value Threshold Converged? Maximum Force 0.005761 0.000450 NO RMS Force 0.001409 0.000300 NO Maximum Displacement 0.117774 0.001800 NO RMS Displacement 0.027484 0.001200 NO Predicted change in Energy=-1.629494D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.731472 0.694229 -1.002552 2 1 0 0.455176 1.352008 -1.809303 3 6 0 0.731395 -0.693508 -1.003131 4 1 0 0.455047 -1.350623 -1.810402 5 8 0 1.797638 -1.148542 -0.231869 6 8 0 1.797845 1.148510 -0.231019 7 6 0 2.415435 -0.000278 0.341851 8 1 0 3.489000 -0.000290 0.108801 9 1 0 2.263964 -0.000654 1.429129 10 6 0 -1.169748 1.364027 0.115709 11 6 0 -2.111460 0.704124 -0.658149 12 6 0 -2.111715 -0.702935 -0.658850 13 6 0 -1.170280 -1.363986 0.114360 14 1 0 -1.061092 2.443075 0.016670 15 1 0 -2.676893 1.245346 -1.414238 16 1 0 -2.677349 -1.243192 -1.415479 17 1 0 -1.062005 -2.442967 0.014173 18 6 0 -0.721214 -0.779867 1.437699 19 1 0 0.261905 -1.182976 1.704909 20 1 0 -1.410679 -1.142826 2.212538 21 6 0 -0.721037 0.778385 1.438507 22 1 0 0.262114 1.180977 1.706372 23 1 0 -1.410592 1.140686 2.213574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076967 0.000000 3 C 1.387737 2.215930 0.000000 4 H 2.215954 2.702632 1.076966 0.000000 5 O 2.264171 3.247038 1.392400 2.082103 0.000000 6 O 1.392403 2.082102 2.264178 3.247033 2.297052 7 C 2.263956 3.209168 2.263965 3.209166 1.424548 8 H 3.053101 3.835612 3.053085 3.835571 2.072497 9 H 2.957105 3.948272 2.957144 3.948311 2.072202 10 C 2.305162 2.519166 3.016553 3.703942 3.903741 11 C 2.863734 2.886613 3.186567 3.483767 4.346854 12 C 3.186520 3.483571 2.863894 2.886839 3.957767 13 C 3.016687 3.703946 2.305362 2.519241 2.995801 14 H 2.703805 2.612216 3.753819 4.475379 4.597154 15 H 3.477091 3.158688 3.942662 4.087181 5.210578 16 H 3.942609 4.086916 3.477315 3.159021 4.629838 17 H 3.753970 4.475349 2.704034 2.612229 3.148592 18 C 3.199700 4.058547 2.841686 3.501359 3.044338 19 H 3.327873 4.337416 2.791680 3.524602 2.471997 20 H 4.277895 5.087319 3.889845 4.439388 4.033417 21 C 2.841766 3.501541 3.199628 4.058480 3.584261 22 H 2.792041 3.525123 3.327961 4.337502 3.397244 23 H 3.889888 4.439514 4.277799 5.087201 4.638264 6 7 8 9 10 6 O 0.000000 7 C 1.424540 0.000000 8 H 2.072492 1.098569 0.000000 9 H 2.072182 1.097778 1.801106 0.000000 10 C 2.995543 3.842657 4.854415 3.921454 0.000000 11 C 3.957598 4.689240 5.696452 4.898752 1.386055 12 C 4.346901 4.689373 5.696578 4.898920 2.399911 13 C 3.904060 3.843020 4.854749 3.921902 2.728013 14 H 3.148137 4.261685 5.165449 4.361519 1.089018 15 H 4.629542 5.528764 6.472209 5.835179 2.150886 16 H 5.210619 5.528969 6.472410 5.835432 3.378607 17 H 4.597561 4.262241 5.165973 4.362231 3.809871 18 C 3.584538 3.412801 4.483259 3.085211 2.558343 19 H 3.397463 2.809696 3.789518 2.341405 3.326019 20 H 4.638514 4.409539 5.453251 3.926994 3.277049 21 C 3.044515 3.412687 4.483176 3.084999 1.514632 22 H 2.472449 2.809639 3.789514 2.341050 2.148010 23 H 4.033629 4.409493 5.453247 3.926878 2.123422 11 12 13 14 15 11 C 0.000000 12 C 1.407059 0.000000 13 C 2.399931 1.386053 0.000000 14 H 2.140702 3.384895 3.809879 0.000000 15 H 1.088258 2.164679 3.378625 2.468373 0.000000 16 H 2.164675 1.088259 2.150874 4.272225 2.488539 17 H 3.384901 2.140692 1.089018 4.886043 4.272221 18 C 2.920204 2.516928 1.514622 3.538671 4.007457 19 H 3.844222 3.384060 2.147967 4.212922 4.925683 20 H 3.484704 2.988282 2.123454 4.219328 4.523292 21 C 2.516894 2.920137 2.558307 2.215502 3.490211 22 H 3.384111 3.844277 3.326123 2.489751 4.287204 23 H 2.988075 3.484441 3.276863 2.577742 3.843890 16 17 18 19 20 16 H 0.000000 17 H 2.468340 0.000000 18 C 3.490238 2.215506 0.000000 19 H 4.287150 2.489760 1.095636 0.000000 20 H 3.844091 2.577741 1.098853 1.748380 0.000000 21 C 4.007389 3.538657 1.558252 2.209995 2.183067 22 H 4.925748 4.213051 2.209984 2.363953 2.907662 23 H 4.523005 4.219176 2.183059 2.907815 2.283512 21 22 23 21 C 0.000000 22 H 1.095636 0.000000 23 H 1.098853 1.748378 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 0.747777 0.694060 -0.982668 2 1 0 0.493649 1.351666 -1.796813 3 6 0 0.747760 -0.693677 -0.982967 4 1 0 0.493635 -1.350965 -1.797367 5 8 0 1.792506 -1.148516 -0.182715 6 8 0 1.792617 1.148536 -0.182325 7 6 0 2.394331 -0.000114 0.407469 8 1 0 3.473872 -0.000133 0.203893 9 1 0 2.213153 -0.000276 1.490193 10 6 0 -1.183362 1.364013 0.082995 11 6 0 -2.103517 0.703919 -0.716217 12 6 0 -2.103708 -0.703139 -0.716640 13 6 0 -1.183771 -1.364000 0.082185 14 1 0 -1.072069 2.443046 -0.013251 15 1 0 -2.648058 1.244968 -1.487611 16 1 0 -2.648402 -1.243570 -1.488359 17 1 0 -1.072761 -2.442997 -0.014781 18 6 0 -0.771116 -0.779597 1.417202 19 1 0 0.204332 -1.182615 1.711305 20 1 0 -1.481521 -1.142425 2.172952 21 6 0 -0.771011 0.778655 1.417698 22 1 0 0.204428 1.181337 1.712294 23 1 0 -1.481535 1.141087 2.173526 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9097857 1.0247993 0.9593745 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 652.1169889120 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 0.000070 0.005301 -0.000013 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) = -500.488546269 A.U. after 13 cycles NFock= 13 Conv=0.26D-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 -0.000528760 0.001375376 0.001108430 2 1 0.000290214 -0.000356253 -0.000551170 3 6 -0.000526858 -0.001375858 0.001106023 4 1 0.000288493 0.000357029 -0.000550738 5 8 0.001353952 0.000043177 -0.000357778 6 8 0.001353074 -0.000042396 -0.000356765 7 6 0.000130898 0.000000505 -0.000642794 8 1 0.000049471 -0.000000049 0.000216048 9 1 0.000252818 -0.000003037 0.000343976 10 6 0.000982267 0.000058515 -0.000511428 11 6 -0.001321773 -0.000250857 0.000000974 12 6 -0.001319897 0.000249674 0.000000738 13 6 0.000982694 -0.000057648 -0.000512611 14 1 -0.000295214 0.000081399 0.000327358 15 1 -0.000000910 -0.000009010 -0.000054134 16 1 -0.000001117 0.000008888 -0.000053853 17 1 -0.000295197 -0.000081715 0.000328407 18 6 -0.000469320 0.000035694 0.000445689 19 1 -0.000232537 -0.000222063 -0.000406887 20 1 0.000003960 0.000012960 0.000040967 21 6 -0.000468792 -0.000036300 0.000447700 22 1 -0.000232565 0.000224674 -0.000409893 23 1 0.000005100 -0.000012703 0.000041741 ------------------------------------------------------------------- Cartesian Forces: Max 0.001375858 RMS 0.000542124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001011399 RMS 0.000249052 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 --- -0.04112 0.00052 0.00057 0.00208 0.00370 Eigenvalues --- 0.00736 0.01368 0.01422 0.01492 0.01528 Eigenvalues --- 0.01782 0.01977 0.02290 0.02353 0.02508 Eigenvalues --- 0.02901 0.03107 0.03311 0.03319 0.03725 Eigenvalues --- 0.04127 0.04286 0.04727 0.05037 0.05276 Eigenvalues --- 0.05293 0.05448 0.05469 0.06221 0.06463 Eigenvalues --- 0.08232 0.08348 0.08869 0.09356 0.11189 Eigenvalues --- 0.11772 0.12153 0.12716 0.15484 0.16228 Eigenvalues --- 0.16913 0.18890 0.23044 0.23904 0.25520 Eigenvalues --- 0.26041 0.27574 0.28250 0.29814 0.30386 Eigenvalues --- 0.30984 0.32068 0.33291 0.33976 0.35161 Eigenvalues --- 0.35181 0.36041 0.36144 0.38804 0.38926 Eigenvalues --- 0.40720 0.40983 0.43207 Eigenvectors required to have negative eigenvalues: R4 R7 D4 D2 D23 1 0.55810 0.55801 -0.18002 0.18001 0.14543 D10 R2 D3 D7 D54 1 -0.14543 -0.13255 0.11199 -0.11197 0.10537 RFO step: Lambda0=3.005609461D-06 Lambda=-2.24655157D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00862447 RMS(Int)= 0.00007926 Iteration 2 RMS(Cart)= 0.00007112 RMS(Int)= 0.00004512 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004512 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03517 0.00012 0.00000 0.00057 0.00057 2.03574 R2 2.62244 0.00089 0.00000 0.00197 0.00206 2.62450 R3 2.63126 0.00053 0.00000 0.00101 0.00107 2.63233 R4 4.35613 0.00065 0.00000 0.02366 0.02369 4.37981 R5 2.03517 0.00012 0.00000 0.00058 0.00058 2.03575 R6 2.63125 0.00053 0.00000 0.00104 0.00111 2.63236 R7 4.35650 0.00065 0.00000 0.02314 0.02317 4.37967 R8 2.69201 -0.00014 0.00000 0.00078 0.00075 2.69276 R9 2.69199 -0.00013 0.00000 0.00081 0.00077 2.69276 R10 2.07599 0.00000 0.00000 -0.00090 -0.00090 2.07510 R11 2.07450 0.00027 0.00000 0.00177 0.00180 2.07630 R12 4.42461 0.00052 0.00000 -0.00150 -0.00151 4.42310 R13 4.42394 0.00052 0.00000 -0.00091 -0.00092 4.42302 R14 2.61926 0.00101 0.00000 0.00046 0.00045 2.61972 R15 2.05795 0.00002 0.00000 0.00010 0.00010 2.05805 R16 2.86224 0.00009 0.00000 0.00072 0.00069 2.86293 R17 2.65896 -0.00009 0.00000 0.00189 0.00189 2.66084 R18 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R19 2.61926 0.00101 0.00000 0.00048 0.00048 2.61974 R20 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R21 2.05795 0.00002 0.00000 0.00010 0.00010 2.05805 R22 2.86222 0.00009 0.00000 0.00075 0.00072 2.86294 R23 2.07045 0.00016 0.00000 -0.00019 -0.00025 2.07021 R24 2.07653 0.00002 0.00000 0.00012 0.00012 2.07665 R25 2.94467 -0.00003 0.00000 0.00036 0.00033 2.94500 R26 2.07045 0.00016 0.00000 -0.00019 -0.00024 2.07021 R27 2.07653 0.00002 0.00000 0.00013 0.00013 2.07666 A1 2.22742 -0.00024 0.00000 -0.00790 -0.00790 2.21951 A2 1.99576 0.00010 0.00000 -0.00081 -0.00087 1.99489 A3 1.54513 0.00015 0.00000 -0.00013 -0.00017 1.54496 A4 1.90343 -0.00017 0.00000 -0.00080 -0.00092 1.90251 A5 1.86578 -0.00010 0.00000 -0.00149 -0.00149 1.86428 A6 1.84216 0.00054 0.00000 0.01961 0.01965 1.86181 A7 2.22746 -0.00024 0.00000 -0.00799 -0.00799 2.21948 A8 1.90342 -0.00017 0.00000 -0.00082 -0.00094 1.90248 A9 1.86573 -0.00010 0.00000 -0.00140 -0.00141 1.86432 A10 1.99577 0.00010 0.00000 -0.00084 -0.00090 1.99486 A11 1.54502 0.00015 0.00000 0.00003 -0.00001 1.54501 A12 1.84224 0.00054 0.00000 0.01959 0.01963 1.86187 A13 1.86686 -0.00004 0.00000 -0.00117 -0.00140 1.86546 A14 1.86685 -0.00004 0.00000 -0.00117 -0.00139 1.86546 A15 1.87554 0.00038 0.00000 -0.00168 -0.00192 1.87362 A16 1.91597 -0.00005 0.00000 -0.00022 -0.00018 1.91579 A17 1.91641 -0.00023 0.00000 0.00261 0.00273 1.91913 A18 1.91598 -0.00005 0.00000 -0.00023 -0.00019 1.91578 A19 1.91639 -0.00023 0.00000 0.00262 0.00273 1.91912 A20 1.92298 0.00018 0.00000 -0.00304 -0.00310 1.91988 A21 1.80782 0.00013 0.00000 0.01485 0.01481 1.82263 A22 1.80813 0.00013 0.00000 0.01460 0.01456 1.82268 A23 1.05842 -0.00018 0.00000 0.00294 0.00294 1.06136 A24 1.72256 0.00058 0.00000 0.00437 0.00439 1.72694 A25 1.73300 0.00002 0.00000 0.00628 0.00627 1.73927 A26 1.63783 -0.00025 0.00000 -0.00368 -0.00370 1.63413 A27 2.08146 -0.00005 0.00000 -0.00065 -0.00069 2.08077 A28 2.09994 -0.00011 0.00000 -0.00059 -0.00060 2.09935 A29 2.01860 0.00000 0.00000 -0.00181 -0.00180 2.01680 A30 2.06747 -0.00010 0.00000 0.00028 0.00028 2.06775 A31 2.09917 0.00008 0.00000 0.00008 0.00009 2.09926 A32 2.09081 0.00001 0.00000 -0.00065 -0.00065 2.09016 A33 2.06750 -0.00010 0.00000 0.00024 0.00024 2.06774 A34 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09016 A35 2.09916 0.00008 0.00000 0.00010 0.00010 2.09926 A36 1.72254 0.00058 0.00000 0.00444 0.00445 1.72700 A37 1.73305 0.00002 0.00000 0.00626 0.00625 1.73930 A38 1.63763 -0.00025 0.00000 -0.00349 -0.00351 1.63412 A39 2.08145 -0.00005 0.00000 -0.00065 -0.00068 2.08076 A40 2.10000 -0.00011 0.00000 -0.00067 -0.00067 2.09933 A41 2.01861 0.00000 0.00000 -0.00184 -0.00183 2.01678 A42 1.91477 0.00000 0.00000 -0.00488 -0.00491 1.90986 A43 1.87829 -0.00003 0.00000 0.00156 0.00157 1.87986 A44 1.96724 0.00007 0.00000 0.00051 0.00052 1.96776 A45 1.84368 0.00003 0.00000 0.00026 0.00027 1.84395 A46 1.94732 -0.00006 0.00000 0.00254 0.00255 1.94987 A47 1.90711 0.00000 0.00000 0.00002 0.00000 1.90711 A48 2.15645 0.00021 0.00000 -0.00169 -0.00172 2.15473 A49 1.96727 0.00007 0.00000 0.00048 0.00049 1.96776 A50 1.91482 0.00000 0.00000 -0.00493 -0.00496 1.90986 A51 1.87824 -0.00003 0.00000 0.00161 0.00163 1.87986 A52 1.94731 -0.00006 0.00000 0.00255 0.00256 1.94987 A53 1.90710 0.00000 0.00000 0.00002 0.00001 1.90711 A54 1.84367 0.00003 0.00000 0.00026 0.00028 1.84395 A55 2.15663 0.00021 0.00000 -0.00185 -0.00188 2.15475 D1 0.00001 0.00000 0.00000 0.00011 0.00011 0.00012 D2 2.52702 -0.00050 0.00000 -0.01667 -0.01667 2.51035 D3 -1.77230 -0.00001 0.00000 0.00500 0.00501 -1.76728 D4 -2.52691 0.00050 0.00000 0.01665 0.01665 -2.51026 D5 0.00010 0.00000 0.00000 -0.00013 -0.00013 -0.00003 D6 1.98397 0.00049 0.00000 0.02153 0.02155 2.00552 D7 1.77248 0.00001 0.00000 -0.00502 -0.00503 1.76745 D8 -1.98370 -0.00049 0.00000 -0.02180 -0.02181 -2.00551 D9 0.00017 0.00000 0.00000 -0.00013 -0.00013 0.00004 D10 -2.69175 0.00041 0.00000 -0.00743 -0.00740 -2.69914 D11 -0.07533 -0.00013 0.00000 -0.02432 -0.02433 -0.09967 D12 1.92382 -0.00006 0.00000 -0.01647 -0.01642 1.90741 D13 1.26460 -0.00010 0.00000 -0.00688 -0.00689 1.25772 D14 -0.86013 -0.00022 0.00000 -0.00921 -0.00924 -0.86937 D15 -2.89850 -0.00017 0.00000 -0.00755 -0.00757 -2.90606 D16 -0.98827 0.00011 0.00000 0.00191 0.00192 -0.98636 D17 -3.11301 -0.00001 0.00000 -0.00042 -0.00044 -3.11344 D18 1.13181 0.00004 0.00000 0.00125 0.00124 1.13305 D19 -3.01330 0.00010 0.00000 -0.00579 -0.00577 -3.01907 D20 1.14515 -0.00002 0.00000 -0.00812 -0.00812 1.13703 D21 -0.89321 0.00003 0.00000 -0.00645 -0.00645 -0.89966 D22 0.07517 0.00013 0.00000 0.02454 0.02454 0.09972 D23 2.69168 -0.00041 0.00000 0.00741 0.00738 2.69905 D24 -1.92397 0.00006 0.00000 0.01661 0.01655 -1.90742 D25 0.98793 -0.00011 0.00000 -0.00165 -0.00165 0.98628 D26 3.11266 0.00001 0.00000 0.00070 0.00072 3.11338 D27 -1.13217 -0.00004 0.00000 -0.00096 -0.00095 -1.13312 D28 -1.26495 0.00010 0.00000 0.00716 0.00716 -1.25779 D29 0.85979 0.00022 0.00000 0.00951 0.00953 0.86932 D30 2.89813 0.00017 0.00000 0.00785 0.00787 2.90600 D31 3.01297 -0.00010 0.00000 0.00605 0.00603 3.01900 D32 -1.14548 0.00002 0.00000 0.00840 0.00840 -1.13708 D33 0.89287 -0.00003 0.00000 0.00674 0.00674 0.89960 D34 -0.12038 -0.00025 0.00000 -0.03914 -0.03916 -0.15954 D35 -2.20332 -0.00038 0.00000 -0.03775 -0.03769 -2.24101 D36 1.96330 -0.00043 0.00000 -0.03551 -0.03547 1.92783 D37 0.12044 0.00025 0.00000 0.03906 0.03908 0.15952 D38 2.20338 0.00038 0.00000 0.03768 0.03762 2.24100 D39 -1.96325 0.00043 0.00000 0.03544 0.03539 -1.92785 D40 -0.48295 -0.00017 0.00000 0.00302 0.00317 -0.47978 D41 -1.57523 -0.00002 0.00000 -0.00437 -0.00436 -1.57959 D42 1.57554 0.00002 0.00000 0.00410 0.00410 1.57964 D43 0.48325 0.00017 0.00000 -0.00329 -0.00343 0.47982 D44 -2.59530 -0.00007 0.00000 0.00356 0.00363 -2.59167 D45 2.59560 0.00007 0.00000 -0.00383 -0.00390 2.59170 D46 -1.26009 -0.00019 0.00000 -0.01611 -0.01613 -1.27622 D47 0.45282 -0.00013 0.00000 -0.00663 -0.00661 0.44621 D48 1.25933 0.00019 0.00000 0.01676 0.01677 1.27610 D49 -0.45306 0.00014 0.00000 0.00686 0.00683 -0.44623 D50 1.14029 -0.00022 0.00000 -0.00133 -0.00134 1.13895 D51 -1.75907 -0.00012 0.00000 0.00006 0.00006 -1.75901 D52 2.98753 0.00015 0.00000 0.00866 0.00866 2.99619 D53 0.08818 0.00025 0.00000 0.01006 0.01005 0.09823 D54 -0.59924 -0.00025 0.00000 0.00048 0.00049 -0.59875 D55 2.78459 -0.00015 0.00000 0.00187 0.00188 2.78647 D56 -1.21964 -0.00022 0.00000 -0.00323 -0.00324 -1.22288 D57 0.96180 -0.00025 0.00000 -0.00329 -0.00331 0.95849 D58 2.95957 -0.00023 0.00000 -0.00464 -0.00465 2.95492 D59 0.56763 0.00029 0.00000 -0.00047 -0.00047 0.56716 D60 2.74907 0.00025 0.00000 -0.00053 -0.00054 2.74853 D61 -1.53635 0.00027 0.00000 -0.00188 -0.00188 -1.53823 D62 -3.00386 -0.00011 0.00000 -0.00810 -0.00810 -3.01196 D63 -0.82242 -0.00014 0.00000 -0.00816 -0.00817 -0.83059 D64 1.17534 -0.00012 0.00000 -0.00951 -0.00951 1.16584 D65 0.00003 0.00000 0.00000 -0.00007 -0.00007 -0.00005 D66 -2.90055 0.00009 0.00000 0.00128 0.00128 -2.89927 D67 2.90057 -0.00009 0.00000 -0.00136 -0.00136 2.89922 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -1.14017 0.00022 0.00000 0.00126 0.00127 -1.13890 D70 -2.98747 -0.00015 0.00000 -0.00875 -0.00875 -2.99621 D71 0.59913 0.00025 0.00000 -0.00031 -0.00031 0.59882 D72 1.75921 0.00012 0.00000 -0.00021 -0.00020 1.75901 D73 -0.08808 -0.00025 0.00000 -0.01022 -0.01021 -0.09830 D74 -2.78467 0.00015 0.00000 -0.00177 -0.00178 -2.78645 D75 -0.96161 0.00025 0.00000 0.00315 0.00317 -0.95844 D76 -2.95939 0.00023 0.00000 0.00451 0.00452 -2.95487 D77 1.21979 0.00022 0.00000 0.00312 0.00314 1.22293 D78 -2.74875 -0.00025 0.00000 0.00021 0.00022 -2.74853 D79 1.53666 -0.00027 0.00000 0.00157 0.00157 1.53823 D80 -0.56735 -0.00029 0.00000 0.00019 0.00019 -0.56716 D81 0.82257 0.00014 0.00000 0.00809 0.00810 0.83067 D82 -1.17520 0.00012 0.00000 0.00945 0.00944 -1.16576 D83 3.00398 0.00011 0.00000 0.00806 0.00806 3.01204 D84 1.77481 0.00015 0.00000 0.00473 0.00469 1.77950 D85 -2.48854 0.00013 0.00000 0.00432 0.00430 -2.48423 D86 -0.41804 0.00011 0.00000 0.00586 0.00583 -0.41221 D87 -0.00017 0.00000 0.00000 0.00016 0.00016 -0.00001 D88 -2.16378 0.00000 0.00000 0.00434 0.00437 -2.15941 D89 2.08719 0.00000 0.00000 0.00251 0.00252 2.08971 D90 2.16338 0.00000 0.00000 -0.00396 -0.00399 2.15939 D91 -0.00024 0.00000 0.00000 0.00023 0.00023 -0.00001 D92 -2.03245 0.00000 0.00000 -0.00161 -0.00162 -2.03408 D93 -2.08757 0.00000 0.00000 -0.00214 -0.00216 -2.08973 D94 2.03199 0.00000 0.00000 0.00205 0.00206 2.03405 D95 -0.00022 0.00000 0.00000 0.00021 0.00021 -0.00001 D96 -1.77436 -0.00015 0.00000 -0.00514 -0.00510 -1.77946 D97 0.41855 -0.00011 0.00000 -0.00633 -0.00631 0.41224 D98 2.48902 -0.00013 0.00000 -0.00478 -0.00476 2.48426 Item Value Threshold Converged? Maximum Force 0.001011 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.043618 0.001800 NO RMS Displacement 0.008610 0.001200 NO Predicted change in Energy=-1.127455D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.740010 0.694796 -1.000701 2 1 0 0.460785 1.346052 -1.812125 3 6 0 0.739847 -0.694031 -1.001344 4 1 0 0.460563 -1.344440 -1.813431 5 8 0 1.820706 -1.148118 -0.249038 6 8 0 1.820927 1.147961 -0.247956 7 6 0 2.426997 -0.000415 0.338889 8 1 0 3.504593 -0.000414 0.127705 9 1 0 2.256769 -0.000903 1.424353 10 6 0 -1.176460 1.364989 0.117202 11 6 0 -2.118966 0.704574 -0.655682 12 6 0 -2.119134 -0.703483 -0.656381 13 6 0 -1.176737 -1.364884 0.115811 14 1 0 -1.074358 2.445186 0.023259 15 1 0 -2.684495 1.245178 -1.412220 16 1 0 -2.684796 -1.243199 -1.413453 17 1 0 -1.074908 -2.445014 0.020804 18 6 0 -0.726322 -0.779878 1.438733 19 1 0 0.257059 -1.185509 1.700570 20 1 0 -1.413237 -1.142866 2.215913 21 6 0 -0.726172 0.778548 1.439528 22 1 0 0.257287 1.183722 1.701792 23 1 0 -1.413027 1.140872 2.217072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077270 0.000000 3 C 1.388827 2.212957 0.000000 4 H 2.212940 2.690492 1.077273 0.000000 5 O 2.264780 3.242454 1.392988 2.082272 0.000000 6 O 1.392970 2.082271 2.264788 3.242433 2.296079 7 C 2.263569 3.210269 2.263583 3.210257 1.424946 8 H 3.065866 3.852360 3.065889 3.852341 2.072350 9 H 2.943712 3.938862 2.943720 3.938870 2.075209 10 C 2.317698 2.530461 3.027036 3.707856 3.928466 11 C 2.879735 2.898961 3.201311 3.491821 4.372510 12 C 3.201319 3.491751 2.879733 2.899039 3.985720 13 C 3.027011 3.707774 2.317622 2.530443 3.027336 14 H 2.721083 2.633135 3.767737 4.482263 4.622486 15 H 3.492779 3.172206 3.956699 4.093712 5.232369 16 H 3.956701 4.093634 3.492792 3.172304 4.654509 17 H 3.767731 4.482205 2.721041 2.633126 3.184232 18 C 3.205562 4.061636 2.847982 3.507706 3.077584 19 H 3.326507 4.334666 2.788364 3.523475 2.499472 20 H 4.284866 5.092324 3.897175 4.448300 4.066252 21 C 2.848055 3.507731 3.205551 4.061669 3.612462 22 H 2.788465 3.523546 3.326524 4.334711 3.418697 23 H 3.897257 4.448337 4.284850 5.092354 4.666712 6 7 8 9 10 6 O 0.000000 7 C 1.424948 0.000000 8 H 2.072346 1.098094 0.000000 9 H 2.075202 1.098731 1.799545 0.000000 10 C 3.027337 3.859842 4.876135 3.919358 0.000000 11 C 3.985673 4.706587 5.721461 4.896049 1.386296 12 C 4.372498 4.706610 5.721486 4.896080 2.401176 13 C 3.928448 3.859850 4.876143 3.919399 2.729874 14 H 3.184184 4.282531 5.192173 4.363808 1.089071 15 H 4.654438 5.544839 6.498283 5.832234 2.151199 16 H 5.232358 5.544876 6.498324 5.832282 3.379442 17 H 4.622506 4.282591 5.192237 4.363909 3.812575 18 C 3.612473 3.429379 4.497444 3.083155 2.559204 19 H 3.418701 2.822632 3.798003 2.340604 3.326721 20 H 4.666729 4.424456 5.463594 3.924232 3.278718 21 C 3.077626 3.429382 4.497447 3.083133 1.514997 22 H 2.499553 2.822645 3.798016 2.340563 2.144624 23 H 4.066309 4.424465 5.463604 3.924214 2.125005 11 12 13 14 15 11 C 0.000000 12 C 1.408057 0.000000 13 C 2.401177 1.386306 0.000000 14 H 2.140537 3.386383 3.812569 0.000000 15 H 1.088313 2.165226 3.379443 2.468433 0.000000 16 H 2.165225 1.088312 2.151208 4.273387 2.488377 17 H 3.386383 2.140541 1.089071 4.890200 4.273387 18 C 2.920553 2.516995 1.515001 3.539172 4.007895 19 H 3.843154 3.381400 2.144624 4.215209 4.924474 20 H 3.486710 2.990221 2.125007 4.218612 4.525726 21 C 2.516992 2.920547 2.559206 2.214663 3.490736 22 H 3.381396 3.843163 3.326732 2.486371 4.284265 23 H 2.990221 3.486684 3.278710 2.574635 3.846982 16 17 18 19 20 16 H 0.000000 17 H 2.468439 0.000000 18 C 3.490738 2.214658 0.000000 19 H 4.284272 2.486384 1.095506 0.000000 20 H 3.846976 2.574599 1.098918 1.748510 0.000000 21 C 4.007888 3.539172 1.558426 2.211878 2.183269 22 H 4.924484 4.215232 2.211880 2.369231 2.909980 23 H 4.525693 4.218589 2.183267 2.909984 2.283738 21 22 23 21 C 0.000000 22 H 1.095509 0.000000 23 H 1.098919 1.748513 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 0.758190 0.694407 -0.974449 2 1 0 0.505735 1.345245 -1.794928 3 6 0 0.758171 -0.694420 -0.974426 4 1 0 0.505792 -1.345248 -1.794940 5 8 0 1.813755 -1.148032 -0.186775 6 8 0 1.813737 1.148047 -0.186795 7 6 0 2.400289 0.000016 0.420212 8 1 0 3.484245 0.000027 0.244566 9 1 0 2.194469 0.000031 1.499493 10 6 0 -1.194053 1.364939 0.079524 11 6 0 -2.110583 0.704054 -0.723607 12 6 0 -2.110604 -0.704003 -0.723631 13 6 0 -1.194043 -1.364935 0.079444 14 1 0 -1.089013 2.445101 -0.011534 15 1 0 -2.650984 1.244235 -1.498589 16 1 0 -2.651025 -1.244141 -1.498628 17 1 0 -1.089051 -2.445100 -0.011642 18 6 0 -0.787413 -0.779247 1.416175 19 1 0 0.186865 -1.184650 1.710394 20 1 0 -1.499474 -1.141933 2.170529 21 6 0 -0.787427 0.779179 1.416221 22 1 0 0.186843 1.184581 1.710477 23 1 0 -1.499504 1.141805 2.170590 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9093562 1.0139422 0.9497320 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 650.6368303752 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 0.000137 0.002122 -0.000027 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) = -500.488665558 A.U. after 11 cycles NFock= 11 Conv=0.47D-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 0.000280610 -0.000244230 0.000053096 2 1 -0.000051501 0.000006117 0.000045639 3 6 0.000288485 0.000243764 0.000048318 4 1 -0.000052683 -0.000006281 0.000046894 5 8 0.000162379 0.000157900 0.000215674 6 8 0.000166470 -0.000156612 0.000215095 7 6 0.000092375 -0.000000149 -0.000605229 8 1 -0.000071557 -0.000000468 -0.000029217 9 1 -0.000198028 -0.000000388 -0.000114820 10 6 -0.000353876 -0.000044910 -0.000027515 11 6 0.000038852 0.000063204 0.000008146 12 6 0.000044706 -0.000065472 0.000007579 13 6 -0.000358370 0.000048033 -0.000025685 14 1 0.000033887 -0.000005994 0.000011511 15 1 -0.000015455 0.000006978 0.000024279 16 1 -0.000015271 -0.000007307 0.000024164 17 1 0.000035032 0.000006128 0.000010435 18 6 -0.000000415 0.000014687 0.000017030 19 1 0.000011358 0.000089546 0.000077537 20 1 -0.000024326 0.000003109 -0.000048500 21 6 0.000001010 -0.000015019 0.000017396 22 1 0.000010040 -0.000089997 0.000076930 23 1 -0.000023722 -0.000002638 -0.000048757 ------------------------------------------------------------------- Cartesian Forces: Max 0.000605229 RMS 0.000133865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000324665 RMS 0.000062282 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 --- -0.04201 0.00052 0.00119 0.00208 0.00370 Eigenvalues --- 0.00705 0.01368 0.01400 0.01492 0.01500 Eigenvalues --- 0.01822 0.01976 0.02290 0.02364 0.02508 Eigenvalues --- 0.02903 0.03107 0.03306 0.03318 0.03725 Eigenvalues --- 0.04102 0.04284 0.04726 0.05029 0.05274 Eigenvalues --- 0.05284 0.05447 0.05484 0.06209 0.06462 Eigenvalues --- 0.08226 0.08326 0.08867 0.09324 0.11184 Eigenvalues --- 0.11770 0.12149 0.12713 0.15476 0.16220 Eigenvalues --- 0.16905 0.18876 0.22984 0.23901 0.25514 Eigenvalues --- 0.26023 0.27568 0.28223 0.29810 0.30386 Eigenvalues --- 0.30983 0.32064 0.33284 0.33970 0.35161 Eigenvalues --- 0.35181 0.36041 0.36144 0.38804 0.38925 Eigenvalues --- 0.40717 0.40975 0.43207 Eigenvectors required to have negative eigenvalues: R4 R7 D4 D2 D23 1 0.56340 0.56317 -0.17309 0.17307 0.14709 D10 R2 D7 D3 D54 1 -0.14707 -0.13291 -0.11383 0.11383 0.10524 RFO step: Lambda0=2.414557250D-06 Lambda=-8.02098865D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00186886 RMS(Int)= 0.00000313 Iteration 2 RMS(Cart)= 0.00000255 RMS(Int)= 0.00000167 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03574 -0.00002 0.00000 0.00003 0.00003 2.03578 R2 2.62450 -0.00016 0.00000 0.00068 0.00069 2.62519 R3 2.63233 -0.00001 0.00000 -0.00013 -0.00013 2.63221 R4 4.37981 0.00024 0.00000 -0.00270 -0.00270 4.37712 R5 2.03575 -0.00002 0.00000 0.00002 0.00002 2.03577 R6 2.63236 -0.00001 0.00000 -0.00020 -0.00020 2.63216 R7 4.37967 0.00024 0.00000 -0.00213 -0.00212 4.37755 R8 2.69276 -0.00032 0.00000 -0.00112 -0.00112 2.69164 R9 2.69276 -0.00032 0.00000 -0.00114 -0.00114 2.69162 R10 2.07510 -0.00006 0.00000 -0.00017 -0.00017 2.07493 R11 2.07630 0.00007 0.00000 -0.00015 -0.00015 2.07615 R12 4.42310 0.00003 0.00000 0.01170 0.01170 4.43480 R13 4.42302 0.00003 0.00000 0.01180 0.01180 4.43483 R14 2.61972 -0.00006 0.00000 0.00045 0.00045 2.62017 R15 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R16 2.86293 -0.00003 0.00000 0.00029 0.00029 2.86322 R17 2.66084 0.00001 0.00000 -0.00050 -0.00050 2.66034 R18 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R19 2.61974 -0.00007 0.00000 0.00040 0.00040 2.62014 R20 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R21 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R22 2.86294 -0.00004 0.00000 0.00026 0.00026 2.86320 R23 2.07021 0.00002 0.00000 0.00004 0.00004 2.07024 R24 2.07665 -0.00002 0.00000 -0.00007 -0.00007 2.07658 R25 2.94500 -0.00014 0.00000 -0.00043 -0.00044 2.94456 R26 2.07021 0.00002 0.00000 0.00003 0.00003 2.07024 R27 2.07666 -0.00002 0.00000 -0.00008 -0.00008 2.07658 A1 2.21951 0.00003 0.00000 -0.00107 -0.00107 2.21844 A2 1.99489 -0.00001 0.00000 -0.00018 -0.00018 1.99471 A3 1.54496 -0.00007 0.00000 -0.00021 -0.00021 1.54475 A4 1.90251 -0.00002 0.00000 -0.00030 -0.00030 1.90221 A5 1.86428 -0.00002 0.00000 0.00002 0.00002 1.86430 A6 1.86181 0.00011 0.00000 0.00301 0.00301 1.86483 A7 2.21948 0.00003 0.00000 -0.00097 -0.00097 2.21851 A8 1.90248 -0.00002 0.00000 -0.00022 -0.00022 1.90226 A9 1.86432 -0.00002 0.00000 -0.00012 -0.00012 1.86421 A10 1.99486 -0.00001 0.00000 -0.00011 -0.00011 1.99475 A11 1.54501 -0.00007 0.00000 -0.00040 -0.00040 1.54461 A12 1.86187 0.00011 0.00000 0.00294 0.00294 1.86481 A13 1.86546 -0.00006 0.00000 -0.00002 -0.00001 1.86545 A14 1.86546 -0.00006 0.00000 -0.00001 0.00000 1.86546 A15 1.87362 0.00017 0.00000 0.00069 0.00069 1.87431 A16 1.91579 -0.00001 0.00000 0.00037 0.00037 1.91616 A17 1.91913 -0.00013 0.00000 -0.00115 -0.00115 1.91798 A18 1.91578 -0.00001 0.00000 0.00039 0.00039 1.91617 A19 1.91912 -0.00013 0.00000 -0.00112 -0.00112 1.91800 A20 1.91988 0.00011 0.00000 0.00081 0.00081 1.92069 A21 1.82263 0.00011 0.00000 0.00109 0.00108 1.82371 A22 1.82268 0.00011 0.00000 0.00104 0.00104 1.82372 A23 1.06136 -0.00005 0.00000 -0.00406 -0.00405 1.05731 A24 1.72694 0.00007 0.00000 0.00052 0.00052 1.72746 A25 1.73927 -0.00002 0.00000 0.00048 0.00048 1.73975 A26 1.63413 -0.00006 0.00000 0.00089 0.00089 1.63503 A27 2.08077 -0.00001 0.00000 -0.00006 -0.00007 2.08071 A28 2.09935 0.00002 0.00000 -0.00035 -0.00035 2.09900 A29 2.01680 -0.00001 0.00000 -0.00042 -0.00042 2.01638 A30 2.06775 -0.00002 0.00000 -0.00024 -0.00024 2.06750 A31 2.09926 0.00001 0.00000 0.00009 0.00009 2.09935 A32 2.09016 0.00002 0.00000 0.00030 0.00030 2.09046 A33 2.06774 -0.00002 0.00000 -0.00020 -0.00020 2.06754 A34 2.09016 0.00002 0.00000 0.00029 0.00029 2.09045 A35 2.09926 0.00001 0.00000 0.00008 0.00008 2.09934 A36 1.72700 0.00007 0.00000 0.00038 0.00038 1.72738 A37 1.73930 -0.00002 0.00000 0.00045 0.00045 1.73975 A38 1.63412 -0.00006 0.00000 0.00081 0.00081 1.63493 A39 2.08076 -0.00001 0.00000 -0.00004 -0.00004 2.08072 A40 2.09933 0.00002 0.00000 -0.00029 -0.00030 2.09904 A41 2.01678 -0.00001 0.00000 -0.00039 -0.00039 2.01640 A42 1.90986 0.00000 0.00000 0.00061 0.00062 1.91048 A43 1.87986 -0.00001 0.00000 -0.00020 -0.00020 1.87966 A44 1.96776 0.00000 0.00000 -0.00017 -0.00017 1.96759 A45 1.84395 0.00003 0.00000 0.00037 0.00037 1.84432 A46 1.94987 -0.00001 0.00000 -0.00082 -0.00083 1.94904 A47 1.90711 -0.00001 0.00000 0.00027 0.00027 1.90738 A48 2.15473 0.00002 0.00000 0.00110 0.00109 2.15582 A49 1.96776 0.00000 0.00000 -0.00017 -0.00017 1.96759 A50 1.90986 0.00000 0.00000 0.00061 0.00061 1.91047 A51 1.87986 -0.00001 0.00000 -0.00021 -0.00021 1.87965 A52 1.94987 -0.00001 0.00000 -0.00082 -0.00083 1.94904 A53 1.90711 -0.00001 0.00000 0.00028 0.00028 1.90739 A54 1.84395 0.00003 0.00000 0.00038 0.00038 1.84433 A55 2.15475 0.00002 0.00000 0.00105 0.00104 2.15579 D1 0.00012 0.00000 0.00000 -0.00036 -0.00036 -0.00023 D2 2.51035 -0.00001 0.00000 -0.00254 -0.00254 2.50781 D3 -1.76728 0.00010 0.00000 0.00072 0.00072 -1.76656 D4 -2.51026 0.00001 0.00000 0.00227 0.00227 -2.50799 D5 -0.00003 0.00000 0.00000 0.00008 0.00008 0.00005 D6 2.00552 0.00011 0.00000 0.00335 0.00335 2.00886 D7 1.76745 -0.00010 0.00000 -0.00112 -0.00112 1.76633 D8 -2.00551 -0.00011 0.00000 -0.00330 -0.00330 -2.00881 D9 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00001 D10 -2.69914 0.00005 0.00000 0.00307 0.00307 -2.69607 D11 -0.09967 0.00005 0.00000 0.00046 0.00046 -0.09920 D12 1.90741 0.00008 0.00000 0.00191 0.00191 1.90932 D13 1.25772 0.00000 0.00000 -0.00124 -0.00124 1.25647 D14 -0.86937 -0.00001 0.00000 -0.00147 -0.00147 -0.87084 D15 -2.90606 0.00002 0.00000 -0.00131 -0.00131 -2.90738 D16 -0.98636 0.00000 0.00000 -0.00003 -0.00003 -0.98638 D17 -3.11344 -0.00001 0.00000 -0.00025 -0.00025 -3.11370 D18 1.13305 0.00002 0.00000 -0.00009 -0.00010 1.13295 D19 -3.01907 -0.00002 0.00000 -0.00116 -0.00116 -3.02023 D20 1.13703 -0.00003 0.00000 -0.00139 -0.00139 1.13564 D21 -0.89966 0.00000 0.00000 -0.00123 -0.00123 -0.90090 D22 0.09972 -0.00005 0.00000 -0.00060 -0.00060 0.09912 D23 2.69905 -0.00005 0.00000 -0.00281 -0.00281 2.69624 D24 -1.90742 -0.00008 0.00000 -0.00188 -0.00188 -1.90930 D25 0.98628 0.00000 0.00000 0.00008 0.00008 0.98636 D26 3.11338 0.00001 0.00000 0.00029 0.00029 3.11367 D27 -1.13312 -0.00002 0.00000 0.00014 0.00014 -1.13298 D28 -1.25779 0.00000 0.00000 0.00129 0.00129 -1.25650 D29 0.86932 0.00001 0.00000 0.00149 0.00149 0.87081 D30 2.90600 -0.00002 0.00000 0.00134 0.00135 2.90734 D31 3.01900 0.00002 0.00000 0.00120 0.00120 3.02021 D32 -1.13708 0.00003 0.00000 0.00141 0.00141 -1.13567 D33 0.89960 0.00000 0.00000 0.00126 0.00126 0.90086 D34 -0.15954 0.00006 0.00000 0.00079 0.00079 -0.15875 D35 -2.24101 -0.00002 0.00000 -0.00029 -0.00030 -2.24131 D36 1.92783 -0.00007 0.00000 -0.00080 -0.00080 1.92702 D37 0.15952 -0.00006 0.00000 -0.00074 -0.00074 0.15878 D38 2.24100 0.00002 0.00000 0.00034 0.00034 2.24133 D39 -1.92785 0.00007 0.00000 0.00087 0.00087 -1.92698 D40 -0.47978 -0.00003 0.00000 -0.00172 -0.00172 -0.48150 D41 -1.57959 -0.00002 0.00000 0.00218 0.00218 -1.57741 D42 1.57964 0.00002 0.00000 -0.00224 -0.00224 1.57740 D43 0.47982 0.00003 0.00000 0.00166 0.00165 0.48148 D44 -2.59167 -0.00001 0.00000 -0.00196 -0.00196 -2.59363 D45 2.59170 0.00001 0.00000 0.00194 0.00194 2.59364 D46 -1.27622 -0.00002 0.00000 0.00517 0.00517 -1.27104 D47 0.44621 0.00004 0.00000 0.00510 0.00510 0.45131 D48 1.27610 0.00002 0.00000 -0.00514 -0.00514 1.27096 D49 -0.44623 -0.00004 0.00000 -0.00514 -0.00514 -0.45137 D50 1.13895 -0.00002 0.00000 -0.00016 -0.00016 1.13879 D51 -1.75901 -0.00003 0.00000 -0.00087 -0.00087 -1.75988 D52 2.99619 0.00000 0.00000 0.00072 0.00072 2.99691 D53 0.09823 -0.00001 0.00000 0.00000 0.00000 0.09824 D54 -0.59875 0.00001 0.00000 -0.00145 -0.00145 -0.60020 D55 2.78647 0.00000 0.00000 -0.00216 -0.00216 2.78431 D56 -1.22288 -0.00005 0.00000 0.00030 0.00030 -1.22258 D57 0.95849 -0.00006 0.00000 -0.00044 -0.00044 0.95805 D58 2.95492 -0.00003 0.00000 0.00021 0.00020 2.95512 D59 0.56716 0.00000 0.00000 0.00139 0.00139 0.56854 D60 2.74853 -0.00001 0.00000 0.00065 0.00065 2.74917 D61 -1.53823 0.00002 0.00000 0.00129 0.00129 -1.53694 D62 -3.01196 0.00001 0.00000 -0.00062 -0.00061 -3.01258 D63 -0.83059 -0.00001 0.00000 -0.00135 -0.00135 -0.83195 D64 1.16584 0.00002 0.00000 -0.00071 -0.00071 1.16513 D65 -0.00005 0.00000 0.00000 0.00010 0.00010 0.00005 D66 -2.89927 -0.00001 0.00000 -0.00068 -0.00068 -2.89995 D67 2.89922 0.00001 0.00000 0.00078 0.00078 2.90000 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -1.13890 0.00002 0.00000 0.00014 0.00014 -1.13876 D70 -2.99621 0.00000 0.00000 -0.00062 -0.00062 -2.99684 D71 0.59882 -0.00001 0.00000 0.00126 0.00126 0.60008 D72 1.75901 0.00003 0.00000 0.00095 0.00095 1.75997 D73 -0.09830 0.00001 0.00000 0.00019 0.00019 -0.09811 D74 -2.78645 0.00000 0.00000 0.00207 0.00207 -2.78438 D75 -0.95844 0.00006 0.00000 0.00042 0.00042 -0.95802 D76 -2.95487 0.00003 0.00000 -0.00022 -0.00022 -2.95509 D77 1.22293 0.00005 0.00000 -0.00032 -0.00032 1.22261 D78 -2.74853 0.00001 0.00000 -0.00047 -0.00047 -2.74900 D79 1.53823 -0.00002 0.00000 -0.00111 -0.00111 1.53712 D80 -0.56716 0.00000 0.00000 -0.00120 -0.00120 -0.56836 D81 0.83067 0.00001 0.00000 0.00126 0.00126 0.83193 D82 -1.16576 -0.00002 0.00000 0.00062 0.00062 -1.16514 D83 3.01204 -0.00001 0.00000 0.00053 0.00053 3.01257 D84 1.77950 -0.00005 0.00000 -0.00536 -0.00536 1.77413 D85 -2.48423 -0.00004 0.00000 -0.00511 -0.00511 -2.48934 D86 -0.41221 -0.00004 0.00000 -0.00501 -0.00501 -0.41721 D87 -0.00001 0.00000 0.00000 -0.00009 -0.00009 -0.00010 D88 -2.15941 0.00001 0.00000 -0.00013 -0.00013 -2.15954 D89 2.08971 -0.00001 0.00000 -0.00028 -0.00028 2.08943 D90 2.15939 -0.00001 0.00000 -0.00004 -0.00004 2.15935 D91 -0.00001 0.00000 0.00000 -0.00008 -0.00008 -0.00009 D92 -2.03408 -0.00003 0.00000 -0.00023 -0.00023 -2.03430 D93 -2.08973 0.00001 0.00000 0.00009 0.00009 -2.08964 D94 2.03405 0.00003 0.00000 0.00005 0.00005 2.03410 D95 -0.00001 0.00000 0.00000 -0.00010 -0.00010 -0.00011 D96 -1.77946 0.00005 0.00000 0.00547 0.00547 -1.77399 D97 0.41224 0.00004 0.00000 0.00511 0.00511 0.41735 D98 2.48426 0.00004 0.00000 0.00523 0.00523 2.48949 Item Value Threshold Converged? Maximum Force 0.000325 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.009954 0.001800 NO RMS Displacement 0.001868 0.001200 NO Predicted change in Energy=-2.803130D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.740077 0.695020 -0.998498 2 1 0 0.460691 1.345395 -1.810595 3 6 0 0.739998 -0.694169 -0.999224 4 1 0 0.460365 -1.343720 -1.811888 5 8 0 1.822691 -1.147905 -0.249546 6 8 0 1.822895 1.147795 -0.248378 7 6 0 2.430330 -0.000402 0.335940 8 1 0 3.507378 -0.000395 0.122437 9 1 0 2.261590 -0.000949 1.421554 10 6 0 -1.176237 1.364667 0.117041 11 6 0 -2.118714 0.704430 -0.656456 12 6 0 -2.118890 -0.703361 -0.657139 13 6 0 -1.176643 -1.364615 0.115744 14 1 0 -1.074404 2.444951 0.023736 15 1 0 -2.684343 1.245301 -1.412711 16 1 0 -2.684658 -1.243352 -1.413920 17 1 0 -1.075037 -2.444823 0.021338 18 6 0 -0.728430 -0.779774 1.439646 19 1 0 0.254825 -1.184571 1.703324 20 1 0 -1.416737 -1.143011 2.215423 21 6 0 -0.728272 0.778421 1.440415 22 1 0 0.255038 1.182755 1.704584 23 1 0 -1.416586 1.141035 2.216474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077286 0.000000 3 C 1.389190 2.212727 0.000000 4 H 2.212759 2.689115 1.077281 0.000000 5 O 2.264807 3.241676 1.392880 2.082112 0.000000 6 O 1.392903 2.082106 2.264789 3.241712 2.295700 7 C 2.263027 3.209090 2.263006 3.209117 1.424352 8 H 3.065624 3.850982 3.065589 3.851029 2.072033 9 H 2.942113 3.937343 2.942102 3.937334 2.073817 10 C 2.316271 2.528969 3.026022 3.706021 3.929500 11 C 2.879195 2.897620 3.200907 3.490213 4.373944 12 C 3.200889 3.490287 2.879297 2.897596 3.987457 13 C 3.026127 3.706184 2.316498 2.529031 3.029258 14 H 2.720213 2.632548 3.767304 4.480966 4.623468 15 H 3.492998 3.171682 3.957098 4.092866 5.233903 16 H 3.957104 4.092943 3.493114 3.171690 4.656294 17 H 3.767403 4.481093 2.720421 2.632605 3.186252 18 C 3.205632 4.061332 2.848104 3.507669 3.081738 19 H 3.326886 4.334828 2.789203 3.524811 2.504646 20 H 4.284798 5.091731 3.897040 4.447812 4.070625 21 C 2.848035 3.507729 3.205648 4.061258 3.615814 22 H 2.789229 3.524944 3.326952 4.334837 3.421715 23 H 3.896944 4.447833 4.284804 5.091626 4.670484 6 7 8 9 10 6 O 0.000000 7 C 1.424346 0.000000 8 H 2.072034 1.098005 0.000000 9 H 2.073823 1.098651 1.799915 0.000000 10 C 3.029086 3.862468 4.878491 3.922412 0.000000 11 C 3.987403 4.709080 5.723317 4.899260 1.386532 12 C 4.373961 4.709114 5.723355 4.899280 2.400976 13 C 3.929633 3.862617 4.878646 3.922520 2.729282 14 H 3.186064 4.284902 5.194438 4.366369 1.089077 15 H 4.656218 5.547020 6.499680 5.835105 2.151458 16 H 5.233938 5.547074 6.499742 5.835139 3.379487 17 H 4.623599 4.285063 5.194611 4.366486 3.812036 18 C 3.615828 3.435601 4.503836 3.089840 2.558992 19 H 3.421684 2.829279 3.805336 2.346798 3.326085 20 H 4.670474 4.431471 5.471112 3.932508 3.278642 21 C 3.081706 3.435578 4.503815 3.089830 1.515149 22 H 2.504688 2.829301 3.805357 2.346808 2.145212 23 H 4.070600 4.431485 5.471131 3.932557 2.124947 11 12 13 14 15 11 C 0.000000 12 C 1.407791 0.000000 13 C 2.400987 1.386519 0.000000 14 H 2.140714 3.386208 3.812048 0.000000 15 H 1.088301 2.165158 3.379496 2.468692 0.000000 16 H 2.165156 1.088302 2.151438 4.273564 2.488653 17 H 3.386217 2.140713 1.089076 4.889775 4.273567 18 C 2.920512 2.517086 1.515140 3.538834 4.007800 19 H 3.843250 3.381992 2.145210 4.214415 4.924699 20 H 3.486187 2.989636 2.124948 4.218311 4.524844 21 C 2.517076 2.920484 2.558983 2.214522 3.490633 22 H 3.382012 3.843267 3.326141 2.487128 4.285021 23 H 2.989538 3.486069 3.278555 2.573982 3.845655 16 17 18 19 20 16 H 0.000000 17 H 2.468680 0.000000 18 C 3.490640 2.214525 0.000000 19 H 4.285000 2.487136 1.095526 0.000000 20 H 3.845754 2.574002 1.098880 1.748740 0.000000 21 C 4.007773 3.538832 1.558195 2.211094 2.183237 22 H 4.924721 4.214468 2.211090 2.367326 2.909463 23 H 4.524718 4.218253 2.183238 2.909533 2.284046 21 22 23 21 C 0.000000 22 H 1.095523 0.000000 23 H 1.098878 1.748743 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 0.758478 0.694670 -0.971735 2 1 0 0.506425 1.344682 -1.793014 3 6 0 0.758512 -0.694520 -0.971876 4 1 0 0.506313 -1.344434 -1.793181 5 8 0 1.815500 -1.147856 -0.186142 6 8 0 1.815519 1.147844 -0.185938 7 6 0 2.403103 -0.000061 0.418894 8 1 0 3.486701 -0.000059 0.241609 9 1 0 2.198074 -0.000165 1.498244 10 6 0 -1.194189 1.364636 0.078670 11 6 0 -2.110170 0.704001 -0.725700 12 6 0 -2.110234 -0.703790 -0.725793 13 6 0 -1.194377 -1.364646 0.078514 14 1 0 -1.089355 2.444888 -0.011626 15 1 0 -2.650171 1.244510 -1.500715 16 1 0 -2.650287 -1.244143 -1.500883 17 1 0 -1.089596 -2.444886 -0.011978 18 6 0 -0.790823 -0.779214 1.416446 19 1 0 0.183068 -1.183824 1.713100 20 1 0 -1.504720 -1.142178 2.168872 21 6 0 -0.790790 0.778981 1.416562 22 1 0 0.183089 1.183502 1.713367 23 1 0 -1.504750 1.141868 2.168963 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100624 1.0129601 0.9488565 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 650.5605917704 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 -0.000033 0.000344 0.000010 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) = -500.488668681 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000060287 -0.000132843 -0.000036106 2 1 -0.000024780 0.000017731 0.000032962 3 6 0.000050060 0.000131762 -0.000033199 4 1 -0.000022013 -0.000017850 0.000030756 5 8 -0.000012117 -0.000069903 -0.000021244 6 8 -0.000012882 0.000070248 -0.000019822 7 6 0.000095749 0.000000542 -0.000003863 8 1 -0.000003215 0.000000315 -0.000014699 9 1 -0.000016187 0.000000333 0.000010695 10 6 -0.000108637 -0.000010574 0.000024156 11 6 0.000036248 0.000053508 0.000005852 12 6 0.000031146 -0.000053209 0.000003487 13 6 -0.000101310 0.000009776 0.000023064 14 1 0.000029444 -0.000005999 -0.000014522 15 1 -0.000004926 0.000004551 0.000008066 16 1 -0.000005055 -0.000004354 0.000008289 17 1 0.000027328 0.000005661 -0.000013557 18 6 0.000006250 -0.000002174 -0.000034001 19 1 -0.000004623 0.000010577 0.000046335 20 1 -0.000011862 -0.000000203 -0.000006432 21 6 0.000006572 0.000002194 -0.000037176 22 1 -0.000003216 -0.000010526 0.000047411 23 1 -0.000012260 0.000000436 -0.000006451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132843 RMS 0.000039827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050706 RMS 0.000013005 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 --- -0.04018 0.00053 0.00103 0.00208 0.00370 Eigenvalues --- 0.00462 0.01368 0.01438 0.01478 0.01492 Eigenvalues --- 0.01811 0.01976 0.02290 0.02358 0.02508 Eigenvalues --- 0.02905 0.03107 0.03310 0.03318 0.03725 Eigenvalues --- 0.04103 0.04284 0.04726 0.05000 0.05274 Eigenvalues --- 0.05287 0.05447 0.05477 0.06162 0.06462 Eigenvalues --- 0.08226 0.08322 0.08875 0.09331 0.11184 Eigenvalues --- 0.11771 0.12149 0.12714 0.15477 0.16192 Eigenvalues --- 0.16905 0.18894 0.23027 0.23901 0.25515 Eigenvalues --- 0.26020 0.27565 0.28223 0.29802 0.30386 Eigenvalues --- 0.30982 0.32062 0.33288 0.33981 0.35161 Eigenvalues --- 0.35182 0.36041 0.36144 0.38804 0.38925 Eigenvalues --- 0.40718 0.40982 0.43201 Eigenvectors required to have negative eigenvalues: R7 R4 D4 D2 D23 1 0.56742 0.56578 -0.16989 0.16886 0.14637 D10 R2 D7 D3 D71 1 -0.14545 -0.13203 -0.11850 0.11714 -0.10488 RFO step: Lambda0=2.330012245D-07 Lambda=-1.01826848D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00120506 RMS(Int)= 0.00000165 Iteration 2 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000081 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03578 -0.00001 0.00000 -0.00005 -0.00005 2.03572 R2 2.62519 -0.00005 0.00000 0.00005 0.00005 2.62524 R3 2.63221 0.00002 0.00000 -0.00009 -0.00009 2.63212 R4 4.37712 0.00004 0.00000 -0.00042 -0.00042 4.37670 R5 2.03577 -0.00001 0.00000 0.00001 0.00001 2.03577 R6 2.63216 0.00002 0.00000 0.00018 0.00018 2.63235 R7 4.37755 0.00004 0.00000 -0.00298 -0.00298 4.37457 R8 2.69164 0.00003 0.00000 0.00030 0.00030 2.69193 R9 2.69162 0.00003 0.00000 0.00038 0.00038 2.69201 R10 2.07493 0.00000 0.00000 -0.00001 -0.00001 2.07492 R11 2.07615 0.00005 0.00000 0.00001 0.00001 2.07616 R12 4.43480 0.00002 0.00000 0.00893 0.00893 4.44374 R13 4.43483 0.00001 0.00000 0.00882 0.00882 4.44365 R14 2.62017 -0.00004 0.00000 0.00010 0.00010 2.62027 R15 2.05806 0.00000 0.00000 -0.00002 -0.00002 2.05804 R16 2.86322 -0.00001 0.00000 -0.00011 -0.00011 2.86310 R17 2.66034 0.00003 0.00000 -0.00007 -0.00007 2.66027 R18 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R19 2.62014 -0.00004 0.00000 0.00026 0.00026 2.62040 R20 2.05659 0.00000 0.00000 -0.00001 -0.00001 2.05658 R21 2.05806 0.00000 0.00000 -0.00001 -0.00001 2.05805 R22 2.86320 -0.00001 0.00000 0.00000 0.00000 2.86320 R23 2.07024 0.00002 0.00000 0.00001 0.00001 2.07026 R24 2.07658 0.00000 0.00000 0.00001 0.00001 2.07660 R25 2.94456 -0.00001 0.00000 -0.00007 -0.00007 2.94449 R26 2.07024 0.00002 0.00000 0.00004 0.00004 2.07028 R27 2.07658 0.00000 0.00000 0.00003 0.00003 2.07661 A1 2.21844 0.00001 0.00000 0.00019 0.00019 2.21863 A2 1.99471 -0.00002 0.00000 -0.00007 -0.00007 1.99464 A3 1.54475 -0.00002 0.00000 -0.00093 -0.00093 1.54382 A4 1.90221 0.00002 0.00000 0.00023 0.00023 1.90245 A5 1.86430 0.00000 0.00000 -0.00023 -0.00023 1.86408 A6 1.86483 0.00000 0.00000 0.00067 0.00067 1.86550 A7 2.21851 0.00001 0.00000 -0.00024 -0.00024 2.21827 A8 1.90226 0.00002 0.00000 -0.00004 -0.00004 1.90222 A9 1.86421 0.00000 0.00000 0.00034 0.00034 1.86455 A10 1.99475 -0.00002 0.00000 -0.00034 -0.00034 1.99441 A11 1.54461 -0.00002 0.00000 -0.00009 -0.00009 1.54452 A12 1.86481 0.00000 0.00000 0.00080 0.00080 1.86561 A13 1.86545 -0.00001 0.00000 0.00004 0.00004 1.86548 A14 1.86546 -0.00002 0.00000 -0.00001 -0.00001 1.86544 A15 1.87431 0.00000 0.00000 0.00000 0.00000 1.87431 A16 1.91616 0.00000 0.00000 0.00001 0.00001 1.91618 A17 1.91798 -0.00001 0.00000 -0.00005 -0.00005 1.91793 A18 1.91617 0.00000 0.00000 -0.00005 -0.00005 1.91612 A19 1.91800 -0.00001 0.00000 -0.00014 -0.00014 1.91786 A20 1.92069 0.00002 0.00000 0.00021 0.00022 1.92090 A21 1.82371 0.00001 0.00000 -0.00014 -0.00014 1.82357 A22 1.82372 0.00001 0.00000 -0.00028 -0.00028 1.82344 A23 1.05731 -0.00001 0.00000 -0.00250 -0.00250 1.05481 A24 1.72746 0.00000 0.00000 -0.00031 -0.00031 1.72715 A25 1.73975 -0.00001 0.00000 -0.00050 -0.00050 1.73925 A26 1.63503 0.00000 0.00000 0.00064 0.00064 1.63566 A27 2.08071 0.00000 0.00000 0.00019 0.00019 2.08090 A28 2.09900 0.00000 0.00000 -0.00020 -0.00021 2.09879 A29 2.01638 0.00000 0.00000 0.00009 0.00009 2.01647 A30 2.06750 0.00000 0.00000 -0.00002 -0.00002 2.06748 A31 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A32 2.09046 0.00000 0.00000 0.00007 0.00007 2.09053 A33 2.06754 0.00000 0.00000 -0.00021 -0.00021 2.06732 A34 2.09045 0.00001 0.00000 0.00010 0.00010 2.09055 A35 2.09934 0.00000 0.00000 0.00009 0.00009 2.09942 A36 1.72738 0.00000 0.00000 0.00020 0.00020 1.72758 A37 1.73975 -0.00001 0.00000 -0.00049 -0.00049 1.73926 A38 1.63493 0.00000 0.00000 0.00121 0.00121 1.63614 A39 2.08072 0.00000 0.00000 0.00010 0.00010 2.08082 A40 2.09904 0.00000 0.00000 -0.00047 -0.00048 2.09856 A41 2.01640 0.00000 0.00000 -0.00003 -0.00003 2.01637 A42 1.91048 0.00001 0.00000 0.00063 0.00064 1.91112 A43 1.87966 -0.00001 0.00000 -0.00030 -0.00030 1.87936 A44 1.96759 0.00000 0.00000 -0.00004 -0.00004 1.96754 A45 1.84432 0.00000 0.00000 -0.00004 -0.00004 1.84428 A46 1.94904 -0.00001 0.00000 -0.00015 -0.00016 1.94888 A47 1.90738 0.00000 0.00000 -0.00010 -0.00010 1.90728 A48 2.15582 0.00001 0.00000 -0.00003 -0.00003 2.15578 A49 1.96759 0.00000 0.00000 -0.00008 -0.00008 1.96751 A50 1.91047 0.00001 0.00000 0.00063 0.00063 1.91111 A51 1.87965 -0.00001 0.00000 -0.00020 -0.00021 1.87945 A52 1.94904 -0.00001 0.00000 -0.00014 -0.00014 1.94890 A53 1.90739 0.00000 0.00000 -0.00012 -0.00012 1.90727 A54 1.84433 0.00000 0.00000 -0.00011 -0.00010 1.84422 A55 2.15579 0.00001 0.00000 0.00014 0.00014 2.15593 D1 -0.00023 0.00000 0.00000 0.00138 0.00138 0.00114 D2 2.50781 0.00002 0.00000 0.00022 0.00022 2.50803 D3 -1.76656 0.00002 0.00000 0.00131 0.00131 -1.76525 D4 -2.50799 -0.00001 0.00000 0.00081 0.00081 -2.50719 D5 0.00005 0.00000 0.00000 -0.00035 -0.00035 -0.00029 D6 2.00886 0.00001 0.00000 0.00074 0.00074 2.00961 D7 1.76633 -0.00002 0.00000 0.00003 0.00003 1.76636 D8 -2.00881 -0.00001 0.00000 -0.00113 -0.00113 -2.00993 D9 0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00003 D10 -2.69607 -0.00002 0.00000 0.00041 0.00041 -2.69567 D11 -0.09920 0.00000 0.00000 0.00098 0.00098 -0.09822 D12 1.90932 0.00001 0.00000 0.00118 0.00118 1.91050 D13 1.25647 0.00000 0.00000 -0.00026 -0.00026 1.25622 D14 -0.87084 0.00001 0.00000 -0.00022 -0.00022 -0.87106 D15 -2.90738 0.00001 0.00000 -0.00038 -0.00038 -2.90775 D16 -0.98638 0.00000 0.00000 -0.00007 -0.00007 -0.98645 D17 -3.11370 0.00000 0.00000 -0.00003 -0.00003 -3.11373 D18 1.13295 0.00000 0.00000 -0.00019 -0.00019 1.13277 D19 -3.02023 -0.00002 0.00000 -0.00055 -0.00055 -3.02078 D20 1.13564 -0.00002 0.00000 -0.00052 -0.00052 1.13512 D21 -0.90090 -0.00002 0.00000 -0.00067 -0.00067 -0.90157 D22 0.09912 0.00000 0.00000 -0.00042 -0.00042 0.09869 D23 2.69624 0.00002 0.00000 -0.00139 -0.00139 2.69485 D24 -1.90930 -0.00001 0.00000 -0.00122 -0.00122 -1.91053 D25 0.98636 0.00000 0.00000 0.00020 0.00020 0.98656 D26 3.11367 0.00000 0.00000 0.00022 0.00022 3.11389 D27 -1.13298 0.00000 0.00000 0.00038 0.00038 -1.13260 D28 -1.25650 0.00000 0.00000 0.00042 0.00042 -1.25608 D29 0.87081 -0.00001 0.00000 0.00043 0.00043 0.87125 D30 2.90734 -0.00001 0.00000 0.00060 0.00060 2.90794 D31 3.02021 0.00002 0.00000 0.00071 0.00071 3.02092 D32 -1.13567 0.00002 0.00000 0.00073 0.00073 -1.13494 D33 0.90086 0.00002 0.00000 0.00089 0.00089 0.90176 D34 -0.15875 0.00000 0.00000 0.00103 0.00103 -0.15772 D35 -2.24131 0.00000 0.00000 0.00108 0.00108 -2.24023 D36 1.92702 -0.00002 0.00000 0.00084 0.00084 1.92786 D37 0.15878 0.00000 0.00000 -0.00124 -0.00124 0.15754 D38 2.24133 0.00000 0.00000 -0.00125 -0.00125 2.24008 D39 -1.92698 0.00002 0.00000 -0.00111 -0.00111 -1.92809 D40 -0.48150 0.00001 0.00000 -0.00127 -0.00127 -0.48277 D41 -1.57741 0.00001 0.00000 0.00141 0.00140 -1.57601 D42 1.57740 -0.00001 0.00000 -0.00137 -0.00137 1.57602 D43 0.48148 -0.00001 0.00000 0.00130 0.00130 0.48278 D44 -2.59363 0.00000 0.00000 -0.00139 -0.00139 -2.59502 D45 2.59364 0.00000 0.00000 0.00128 0.00128 2.59492 D46 -1.27104 0.00001 0.00000 0.00458 0.00458 -1.26646 D47 0.45131 0.00001 0.00000 0.00389 0.00389 0.45520 D48 1.27096 -0.00001 0.00000 -0.00392 -0.00392 1.26704 D49 -0.45137 -0.00001 0.00000 -0.00347 -0.00347 -0.45485 D50 1.13879 0.00000 0.00000 -0.00006 -0.00006 1.13874 D51 -1.75988 0.00000 0.00000 -0.00030 -0.00030 -1.76019 D52 2.99691 -0.00001 0.00000 -0.00079 -0.00079 2.99613 D53 0.09824 -0.00001 0.00000 -0.00103 -0.00103 0.09720 D54 -0.60020 0.00000 0.00000 -0.00057 -0.00057 -0.60077 D55 2.78431 0.00000 0.00000 -0.00082 -0.00082 2.78349 D56 -1.22258 0.00000 0.00000 0.00037 0.00037 -1.22221 D57 0.95805 0.00000 0.00000 0.00061 0.00061 0.95867 D58 2.95512 0.00000 0.00000 0.00070 0.00070 2.95583 D59 0.56854 0.00000 0.00000 0.00036 0.00036 0.56890 D60 2.74917 0.00000 0.00000 0.00060 0.00060 2.74978 D61 -1.53694 0.00000 0.00000 0.00069 0.00069 -1.53625 D62 -3.01258 0.00001 0.00000 0.00060 0.00060 -3.01198 D63 -0.83195 0.00001 0.00000 0.00084 0.00084 -0.83111 D64 1.16513 0.00001 0.00000 0.00093 0.00093 1.16606 D65 0.00005 0.00000 0.00000 -0.00033 -0.00033 -0.00028 D66 -2.89995 0.00000 0.00000 -0.00024 -0.00024 -2.90018 D67 2.90000 0.00000 0.00000 -0.00010 -0.00010 2.89990 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -1.13876 0.00000 0.00000 -0.00009 -0.00009 -1.13885 D70 -2.99684 0.00001 0.00000 0.00034 0.00034 -2.99650 D71 0.60008 0.00000 0.00000 0.00135 0.00135 0.60143 D72 1.75997 0.00000 0.00000 -0.00018 -0.00018 1.75978 D73 -0.09811 0.00001 0.00000 0.00024 0.00024 -0.09787 D74 -2.78438 0.00000 0.00000 0.00126 0.00126 -2.78312 D75 -0.95802 0.00000 0.00000 -0.00085 -0.00085 -0.95887 D76 -2.95509 0.00000 0.00000 -0.00096 -0.00096 -2.95605 D77 1.22261 0.00000 0.00000 -0.00060 -0.00060 1.22201 D78 -2.74900 0.00000 0.00000 -0.00173 -0.00173 -2.75073 D79 1.53712 0.00000 0.00000 -0.00184 -0.00184 1.53528 D80 -0.56836 0.00000 0.00000 -0.00148 -0.00148 -0.56985 D81 0.83193 -0.00001 0.00000 -0.00079 -0.00079 0.83114 D82 -1.16514 -0.00001 0.00000 -0.00090 -0.00090 -1.16604 D83 3.01257 -0.00001 0.00000 -0.00054 -0.00054 3.01202 D84 1.77413 -0.00001 0.00000 -0.00384 -0.00384 1.77030 D85 -2.48934 -0.00001 0.00000 -0.00391 -0.00391 -2.49325 D86 -0.41721 -0.00001 0.00000 -0.00414 -0.00414 -0.42135 D87 -0.00010 0.00000 0.00000 0.00061 0.00061 0.00051 D88 -2.15954 -0.00001 0.00000 -0.00006 -0.00006 -2.15960 D89 2.08943 -0.00001 0.00000 0.00022 0.00022 2.08966 D90 2.15935 0.00001 0.00000 0.00130 0.00130 2.16065 D91 -0.00009 0.00000 0.00000 0.00062 0.00062 0.00053 D92 -2.03430 0.00000 0.00000 0.00091 0.00091 -2.03340 D93 -2.08964 0.00001 0.00000 0.00109 0.00109 -2.08855 D94 2.03410 0.00000 0.00000 0.00042 0.00042 2.03452 D95 -0.00011 0.00000 0.00000 0.00070 0.00070 0.00059 D96 -1.77399 0.00001 0.00000 0.00292 0.00292 -1.77107 D97 0.41735 0.00001 0.00000 0.00319 0.00319 0.42055 D98 2.48949 0.00001 0.00000 0.00291 0.00291 2.49240 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.006724 0.001800 NO RMS Displacement 0.001205 0.001200 NO Predicted change in Energy=-3.926316D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.740024 0.694920 -0.997930 2 1 0 0.459860 1.345397 -1.809639 3 6 0 0.739570 -0.694297 -0.998456 4 1 0 0.459826 -1.343685 -1.811218 5 8 0 1.822988 -1.148192 -0.249743 6 8 0 1.823339 1.147800 -0.248677 7 6 0 2.431932 -0.000585 0.334559 8 1 0 3.508543 -0.000620 0.118884 9 1 0 2.265148 -0.001024 1.420484 10 6 0 -1.176189 1.364679 0.117256 11 6 0 -2.118356 0.704380 -0.656663 12 6 0 -2.118354 -0.703376 -0.657445 13 6 0 -1.175838 -1.364372 0.115577 14 1 0 -1.073780 2.444875 0.023687 15 1 0 -2.683941 1.245303 -1.412916 16 1 0 -2.683927 -1.243479 -1.414283 17 1 0 -1.073621 -2.444510 0.021083 18 6 0 -0.729564 -0.779637 1.440179 19 1 0 0.253179 -1.184298 1.705992 20 1 0 -1.419422 -1.142781 2.214631 21 6 0 -0.729384 0.778521 1.440992 22 1 0 0.253600 1.182697 1.706705 23 1 0 -1.418706 1.141007 2.216241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077257 0.000000 3 C 1.389217 2.212828 0.000000 4 H 2.212658 2.689083 1.077285 0.000000 5 O 2.264874 3.241817 1.392978 2.081977 0.000000 6 O 1.392858 2.081999 2.264960 3.241635 2.295992 7 C 2.263141 3.209099 2.263240 3.208968 1.424509 8 H 3.065249 3.850381 3.065428 3.850168 2.072174 9 H 2.942630 3.937716 2.942667 3.937743 2.073924 10 C 2.316050 2.527835 3.025611 3.705508 3.929920 11 C 2.878695 2.896110 3.200134 3.489210 4.373991 12 C 3.200232 3.488870 2.878211 2.896239 3.987262 13 C 3.025080 3.704702 2.314921 2.527521 3.028721 14 H 2.719545 2.630966 3.766618 4.480179 4.623436 15 H 3.492659 3.170314 3.956544 4.092037 5.233946 16 H 3.956536 4.091697 3.492111 3.170296 4.655912 17 H 3.766127 4.479565 2.718523 2.630703 3.184985 18 C 3.205992 4.061012 2.848259 3.507760 3.083374 19 H 3.328614 4.336096 2.791185 3.526878 2.508087 20 H 4.284962 5.090921 3.896962 4.447403 4.072640 21 C 2.848594 3.507456 3.205920 4.061384 3.617376 22 H 2.790983 3.526143 3.328238 4.336002 3.423991 23 H 3.897435 4.447302 4.284947 5.091463 4.672268 6 7 8 9 10 6 O 0.000000 7 C 1.424548 0.000000 8 H 2.072168 1.098001 0.000000 9 H 2.073907 1.098659 1.800054 0.000000 10 C 3.029540 3.863897 4.879626 3.925092 0.000000 11 C 3.987485 4.710055 5.723678 4.901759 1.386588 12 C 4.373888 4.709893 5.723507 4.901651 2.400977 13 C 3.929218 3.863143 4.878858 3.924524 2.729051 14 H 3.185888 4.285665 5.194919 4.368284 1.089067 15 H 4.656236 5.547797 6.499660 5.837376 2.151509 16 H 5.233766 5.547544 6.499383 5.837203 3.379553 17 H 4.622752 4.284849 5.194072 4.367645 3.811782 18 C 3.617260 3.438659 4.507132 3.094338 2.558845 19 H 3.424152 2.833543 3.810170 2.351525 3.326328 20 H 4.672275 4.435337 5.475539 3.938317 3.278033 21 C 3.083463 3.438766 4.507222 3.094403 1.515088 22 H 2.507752 2.833384 3.809995 2.351476 2.145638 23 H 4.072681 4.435242 5.475399 3.938051 2.124755 11 12 13 14 15 11 C 0.000000 12 C 1.407756 0.000000 13 C 2.400922 1.386656 0.000000 14 H 2.140873 3.386231 3.811721 0.000000 15 H 1.088302 2.165173 3.379507 2.468890 0.000000 16 H 2.165182 1.088296 2.151608 4.273674 2.488782 17 H 3.386195 2.140891 1.089071 4.889385 4.273663 18 C 2.920239 2.516859 1.515138 3.538702 4.007508 19 H 3.843621 3.382498 2.145678 4.214483 4.925162 20 H 3.484945 2.988378 2.124726 4.217936 4.523389 21 C 2.516922 2.920393 2.558912 2.214520 3.490411 22 H 3.382377 3.843520 3.326040 2.487485 4.285452 23 H 2.988935 3.485589 3.278521 2.574168 3.844799 16 17 18 19 20 16 H 0.000000 17 H 2.468975 0.000000 18 C 3.490363 2.214499 0.000000 19 H 4.285582 2.487458 1.095533 0.000000 20 H 3.844233 2.574049 1.098887 1.748723 0.000000 21 C 4.007657 3.538723 1.558158 2.210953 2.183134 22 H 4.925035 4.214198 2.210974 2.366995 2.909441 23 H 4.524076 4.218262 2.183132 2.909055 2.283789 21 22 23 21 C 0.000000 22 H 1.095546 0.000000 23 H 1.098897 1.748706 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 0.758593 0.694209 -0.971216 2 1 0 0.505985 1.343877 -1.792559 3 6 0 0.758434 -0.695008 -0.970473 4 1 0 0.506540 -1.345205 -1.791652 5 8 0 1.815932 -1.147967 -0.185034 6 8 0 1.815790 1.148025 -0.186079 7 6 0 2.404484 0.000316 0.418520 8 1 0 3.487789 0.000331 0.239475 9 1 0 2.200974 0.000834 1.498165 10 6 0 -1.194465 1.364548 0.077733 11 6 0 -2.109716 0.703323 -0.727078 12 6 0 -2.109408 -0.704433 -0.726558 13 6 0 -1.193514 -1.364503 0.078590 14 1 0 -1.089157 2.444682 -0.013308 15 1 0 -2.649440 1.243422 -1.502574 16 1 0 -2.648884 -1.245361 -1.501639 17 1 0 -1.087936 -2.444703 -0.011386 18 6 0 -0.792529 -0.778451 1.417021 19 1 0 0.180716 -1.182641 1.716378 20 1 0 -1.508179 -1.141044 2.167971 21 6 0 -0.792687 0.779707 1.416399 22 1 0 0.180642 1.184354 1.714918 23 1 0 -1.507972 1.142746 2.167494 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100542 1.0126913 0.9486252 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 650.5222479446 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 0.000256 0.000193 -0.000059 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) = -500.488668951 A.U. after 9 cycles NFock= 9 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 -0.000028442 0.000033478 0.000023605 2 1 0.000009044 0.000002006 -0.000007151 3 6 0.000022372 -0.000029527 0.000006716 4 1 -0.000003423 -0.000002106 0.000003666 5 8 0.000009620 0.000052646 0.000019532 6 8 0.000019941 -0.000054311 0.000015443 7 6 -0.000046347 -0.000001834 -0.000040214 8 1 -0.000001046 -0.000001873 -0.000003526 9 1 -0.000010634 0.000000060 -0.000003803 10 6 0.000030216 -0.000004828 -0.000006794 11 6 -0.000016157 -0.000014099 -0.000007200 12 6 0.000012110 0.000010059 -0.000000508 13 6 -0.000004470 0.000013591 0.000002524 14 1 -0.000007550 0.000001249 -0.000000935 15 1 -0.000000443 -0.000001390 -0.000000354 16 1 0.000000769 0.000000414 -0.000001698 17 1 0.000002032 0.000000489 -0.000006800 18 6 -0.000006643 -0.000007134 0.000006548 19 1 0.000012232 -0.000005905 -0.000008069 20 1 0.000003294 0.000001039 0.000001825 21 6 -0.000007380 0.000004734 0.000017681 22 1 0.000007055 0.000005043 -0.000011126 23 1 0.000003850 -0.000001801 0.000000638 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054311 RMS 0.000016104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046609 RMS 0.000006482 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 --- -0.03932 0.00055 0.00117 0.00209 0.00369 Eigenvalues --- 0.00514 0.01368 0.01413 0.01475 0.01492 Eigenvalues --- 0.01795 0.01977 0.02290 0.02353 0.02509 Eigenvalues --- 0.02900 0.03107 0.03312 0.03319 0.03725 Eigenvalues --- 0.04110 0.04284 0.04726 0.04996 0.05274 Eigenvalues --- 0.05287 0.05447 0.05463 0.06154 0.06463 Eigenvalues --- 0.08226 0.08331 0.08876 0.09337 0.11184 Eigenvalues --- 0.11771 0.12149 0.12714 0.15478 0.16203 Eigenvalues --- 0.16906 0.18895 0.23010 0.23902 0.25517 Eigenvalues --- 0.26019 0.27563 0.28224 0.29804 0.30386 Eigenvalues --- 0.30981 0.32064 0.33289 0.33980 0.35161 Eigenvalues --- 0.35182 0.36041 0.36144 0.38804 0.38925 Eigenvalues --- 0.40718 0.40981 0.43202 Eigenvectors required to have negative eigenvalues: R7 R4 D4 D2 D23 1 0.56695 0.56311 -0.17250 0.17079 0.14924 D10 R2 D7 D3 D71 1 -0.14766 -0.13155 -0.11668 0.11466 -0.10633 RFO step: Lambda0=1.192572406D-08 Lambda=-1.43676234D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00047412 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03572 0.00000 0.00000 0.00007 0.00007 2.03580 R2 2.62524 0.00001 0.00000 0.00000 0.00000 2.62524 R3 2.63212 -0.00001 0.00000 0.00030 0.00030 2.63242 R4 4.37670 -0.00001 0.00000 -0.00292 -0.00292 4.37378 R5 2.03577 0.00000 0.00000 -0.00008 -0.00008 2.03569 R6 2.63235 -0.00002 0.00000 -0.00038 -0.00038 2.63197 R7 4.37457 -0.00001 0.00000 0.00338 0.00338 4.37794 R8 2.69193 -0.00005 0.00000 -0.00006 -0.00006 2.69187 R9 2.69201 -0.00004 0.00000 -0.00028 -0.00028 2.69172 R10 2.07492 0.00000 0.00000 0.00001 0.00001 2.07493 R11 2.07616 0.00000 0.00000 0.00000 0.00000 2.07617 R12 4.44374 -0.00001 0.00000 -0.00123 -0.00123 4.44251 R13 4.44365 0.00000 0.00000 -0.00092 -0.00092 4.44273 R14 2.62027 0.00001 0.00000 0.00016 0.00016 2.62043 R15 2.05804 0.00000 0.00000 0.00001 0.00001 2.05805 R16 2.86310 0.00000 0.00000 0.00015 0.00015 2.86325 R17 2.66027 -0.00001 0.00000 0.00000 0.00000 2.66027 R18 2.05659 0.00000 0.00000 -0.00002 -0.00002 2.05658 R19 2.62040 0.00000 0.00000 -0.00023 -0.00023 2.62017 R20 2.05658 0.00000 0.00000 0.00002 0.00002 2.05660 R21 2.05805 0.00000 0.00000 -0.00001 -0.00001 2.05804 R22 2.86320 0.00000 0.00000 -0.00013 -0.00013 2.86307 R23 2.07026 0.00000 0.00000 0.00005 0.00005 2.07031 R24 2.07660 0.00000 0.00000 0.00002 0.00002 2.07661 R25 2.94449 0.00000 0.00000 0.00004 0.00004 2.94453 R26 2.07028 0.00000 0.00000 -0.00002 -0.00002 2.07026 R27 2.07661 0.00000 0.00000 -0.00003 -0.00003 2.07658 A1 2.21863 0.00000 0.00000 -0.00045 -0.00045 2.21817 A2 1.99464 0.00001 0.00000 -0.00033 -0.00033 1.99431 A3 1.54382 0.00000 0.00000 0.00101 0.00101 1.54483 A4 1.90245 -0.00001 0.00000 -0.00038 -0.00038 1.90206 A5 1.86408 0.00000 0.00000 0.00069 0.00069 1.86476 A6 1.86550 0.00001 0.00000 0.00016 0.00016 1.86565 A7 2.21827 0.00000 0.00000 0.00061 0.00061 2.21887 A8 1.90222 -0.00001 0.00000 0.00029 0.00029 1.90251 A9 1.86455 0.00000 0.00000 -0.00072 -0.00072 1.86383 A10 1.99441 0.00000 0.00000 0.00034 0.00034 1.99476 A11 1.54452 0.00000 0.00000 -0.00107 -0.00107 1.54345 A12 1.86561 0.00001 0.00000 -0.00018 -0.00018 1.86543 A13 1.86548 0.00000 0.00000 -0.00005 -0.00005 1.86543 A14 1.86544 0.00001 0.00000 0.00007 0.00007 1.86551 A15 1.87431 0.00001 0.00000 0.00002 0.00002 1.87434 A16 1.91618 0.00000 0.00000 -0.00008 -0.00008 1.91610 A17 1.91793 0.00000 0.00000 -0.00012 -0.00012 1.91782 A18 1.91612 0.00000 0.00000 0.00009 0.00009 1.91621 A19 1.91786 0.00000 0.00000 0.00009 0.00009 1.91796 A20 1.92090 0.00000 0.00000 0.00000 0.00000 1.92090 A21 1.82357 0.00000 0.00000 -0.00006 -0.00006 1.82352 A22 1.82344 0.00000 0.00000 0.00029 0.00029 1.82374 A23 1.05481 0.00001 0.00000 0.00031 0.00031 1.05513 A24 1.72715 0.00000 0.00000 0.00060 0.00061 1.72776 A25 1.73925 0.00000 0.00000 0.00001 0.00001 1.73926 A26 1.63566 0.00000 0.00000 0.00060 0.00060 1.63627 A27 2.08090 0.00000 0.00000 -0.00015 -0.00015 2.08075 A28 2.09879 0.00000 0.00000 -0.00025 -0.00026 2.09854 A29 2.01647 0.00000 0.00000 -0.00014 -0.00014 2.01633 A30 2.06748 -0.00001 0.00000 -0.00023 -0.00023 2.06725 A31 2.09935 0.00000 0.00000 0.00010 0.00010 2.09945 A32 2.09053 0.00000 0.00000 0.00003 0.00003 2.09056 A33 2.06732 0.00000 0.00000 0.00024 0.00024 2.06756 A34 2.09055 0.00000 0.00000 -0.00004 -0.00004 2.09052 A35 2.09942 0.00000 0.00000 -0.00011 -0.00011 2.09932 A36 1.72758 0.00000 0.00000 -0.00066 -0.00066 1.72692 A37 1.73926 0.00000 0.00000 -0.00004 -0.00004 1.73923 A38 1.63614 0.00000 0.00000 -0.00080 -0.00080 1.63534 A39 2.08082 0.00000 0.00000 0.00008 0.00008 2.08090 A40 2.09856 0.00001 0.00000 0.00042 0.00042 2.09898 A41 2.01637 0.00000 0.00000 0.00017 0.00017 2.01653 A42 1.91112 -0.00001 0.00000 -0.00008 -0.00008 1.91103 A43 1.87936 0.00000 0.00000 0.00017 0.00017 1.87953 A44 1.96754 0.00000 0.00000 -0.00005 -0.00005 1.96749 A45 1.84428 0.00000 0.00000 -0.00007 -0.00007 1.84421 A46 1.94888 0.00000 0.00000 0.00004 0.00004 1.94893 A47 1.90728 0.00000 0.00000 -0.00001 -0.00001 1.90727 A48 2.15578 -0.00001 0.00000 0.00018 0.00018 2.15597 A49 1.96751 0.00000 0.00000 0.00003 0.00003 1.96755 A50 1.91111 -0.00001 0.00000 -0.00006 -0.00006 1.91105 A51 1.87945 0.00000 0.00000 -0.00008 -0.00008 1.87936 A52 1.94890 0.00000 0.00000 0.00000 0.00000 1.94889 A53 1.90727 0.00000 0.00000 0.00002 0.00002 1.90729 A54 1.84422 0.00000 0.00000 0.00009 0.00009 1.84431 A55 2.15593 -0.00001 0.00000 -0.00026 -0.00026 2.15567 D1 0.00114 -0.00001 0.00000 -0.00340 -0.00340 -0.00225 D2 2.50803 -0.00001 0.00000 -0.00120 -0.00120 2.50683 D3 -1.76525 0.00000 0.00000 -0.00165 -0.00165 -1.76689 D4 -2.50719 0.00000 0.00000 -0.00133 -0.00133 -2.50851 D5 -0.00029 0.00000 0.00000 0.00087 0.00087 0.00057 D6 2.00961 0.00001 0.00000 0.00042 0.00042 2.01003 D7 1.76636 0.00000 0.00000 -0.00168 -0.00168 1.76468 D8 -2.00993 0.00000 0.00000 0.00051 0.00052 -2.00942 D9 -0.00003 0.00000 0.00000 0.00007 0.00007 0.00004 D10 -2.69567 0.00001 0.00000 0.00100 0.00100 -2.69466 D11 -0.09822 0.00000 0.00000 -0.00082 -0.00082 -0.09904 D12 1.91050 0.00000 0.00000 -0.00012 -0.00012 1.91037 D13 1.25622 0.00000 0.00000 -0.00012 -0.00012 1.25610 D14 -0.87106 0.00000 0.00000 -0.00015 -0.00015 -0.87121 D15 -2.90775 0.00000 0.00000 -0.00014 -0.00014 -2.90790 D16 -0.98645 0.00000 0.00000 -0.00015 -0.00015 -0.98660 D17 -3.11373 0.00000 0.00000 -0.00018 -0.00018 -3.11391 D18 1.13277 0.00000 0.00000 -0.00017 -0.00017 1.13259 D19 -3.02078 0.00001 0.00000 -0.00013 -0.00013 -3.02091 D20 1.13512 0.00001 0.00000 -0.00015 -0.00015 1.13497 D21 -0.90157 0.00001 0.00000 -0.00015 -0.00015 -0.90172 D22 0.09869 0.00000 0.00000 -0.00057 -0.00057 0.09813 D23 2.69485 0.00000 0.00000 0.00143 0.00143 2.69628 D24 -1.91053 0.00000 0.00000 0.00022 0.00022 -1.91030 D25 0.98656 0.00000 0.00000 -0.00013 -0.00013 0.98643 D26 3.11389 0.00000 0.00000 -0.00026 -0.00026 3.11363 D27 -1.13260 0.00000 0.00000 -0.00027 -0.00027 -1.13287 D28 -1.25608 0.00000 0.00000 -0.00024 -0.00024 -1.25632 D29 0.87125 0.00000 0.00000 -0.00037 -0.00037 0.87088 D30 2.90794 -0.00001 0.00000 -0.00038 -0.00038 2.90756 D31 3.02092 0.00000 0.00000 -0.00024 -0.00024 3.02068 D32 -1.13494 -0.00001 0.00000 -0.00036 -0.00036 -1.13530 D33 0.90176 -0.00001 0.00000 -0.00037 -0.00037 0.90138 D34 -0.15772 0.00000 0.00000 0.00006 0.00006 -0.15767 D35 -2.24023 0.00000 0.00000 -0.00002 -0.00002 -2.24024 D36 1.92786 0.00000 0.00000 0.00012 0.00012 1.92798 D37 0.15754 0.00000 0.00000 0.00047 0.00047 0.15802 D38 2.24008 0.00000 0.00000 0.00044 0.00044 2.24052 D39 -1.92809 0.00000 0.00000 0.00055 0.00055 -1.92754 D40 -0.48277 0.00000 0.00000 0.00014 0.00014 -0.48262 D41 -1.57601 -0.00001 0.00000 -0.00022 -0.00022 -1.57623 D42 1.57602 0.00001 0.00000 0.00016 0.00016 1.57618 D43 0.48278 0.00000 0.00000 -0.00021 -0.00021 0.48257 D44 -2.59502 0.00000 0.00000 0.00032 0.00032 -2.59470 D45 2.59492 0.00000 0.00000 -0.00004 -0.00004 2.59488 D46 -1.26646 0.00000 0.00000 -0.00132 -0.00132 -1.26778 D47 0.45520 0.00000 0.00000 -0.00089 -0.00089 0.45431 D48 1.26704 0.00000 0.00000 -0.00031 -0.00031 1.26673 D49 -0.45485 0.00000 0.00000 -0.00014 -0.00014 -0.45499 D50 1.13874 0.00000 0.00000 0.00019 0.00019 1.13892 D51 -1.76019 0.00000 0.00000 0.00062 0.00062 -1.75957 D52 2.99613 0.00000 0.00000 0.00054 0.00054 2.99666 D53 0.09720 0.00000 0.00000 0.00096 0.00096 0.09817 D54 -0.60077 0.00000 0.00000 -0.00084 -0.00084 -0.60160 D55 2.78349 0.00000 0.00000 -0.00041 -0.00041 2.78309 D56 -1.22221 0.00000 0.00000 0.00021 0.00021 -1.22199 D57 0.95867 0.00000 0.00000 0.00018 0.00018 0.95885 D58 2.95583 0.00000 0.00000 0.00022 0.00022 2.95604 D59 0.56890 0.00000 0.00000 0.00124 0.00124 0.57015 D60 2.74978 0.00000 0.00000 0.00121 0.00121 2.75099 D61 -1.53625 0.00000 0.00000 0.00125 0.00125 -1.53500 D62 -3.01198 0.00000 0.00000 -0.00008 -0.00008 -3.01206 D63 -0.83111 0.00000 0.00000 -0.00011 -0.00011 -0.83122 D64 1.16606 0.00000 0.00000 -0.00008 -0.00008 1.16598 D65 -0.00028 0.00000 0.00000 0.00085 0.00085 0.00056 D66 -2.90018 0.00000 0.00000 0.00042 0.00042 -2.89976 D67 2.89990 0.00000 0.00000 0.00043 0.00043 2.90033 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -1.13885 0.00000 0.00000 0.00012 0.00012 -1.13873 D70 -2.99650 0.00000 0.00000 0.00055 0.00055 -2.99594 D71 0.60143 0.00000 0.00000 -0.00113 -0.00113 0.60030 D72 1.75978 0.00000 0.00000 0.00056 0.00056 1.76035 D73 -0.09787 0.00000 0.00000 0.00099 0.00099 -0.09687 D74 -2.78312 0.00000 0.00000 -0.00069 -0.00069 -2.78381 D75 -0.95887 0.00000 0.00000 0.00039 0.00039 -0.95848 D76 -2.95605 0.00000 0.00000 0.00041 0.00041 -2.95564 D77 1.22201 0.00000 0.00000 0.00034 0.00034 1.22235 D78 -2.75073 0.00000 0.00000 0.00157 0.00157 -2.74916 D79 1.53528 0.00000 0.00000 0.00159 0.00159 1.53687 D80 -0.56985 0.00000 0.00000 0.00152 0.00152 -0.56833 D81 0.83114 0.00000 0.00000 -0.00003 -0.00003 0.83111 D82 -1.16604 0.00000 0.00000 0.00000 0.00000 -1.16604 D83 3.01202 0.00000 0.00000 -0.00007 -0.00007 3.01195 D84 1.77030 0.00000 0.00000 0.00145 0.00145 1.77175 D85 -2.49325 0.00000 0.00000 0.00158 0.00158 -2.49167 D86 -0.42135 0.00000 0.00000 0.00155 0.00155 -0.41980 D87 0.00051 0.00000 0.00000 -0.00149 -0.00149 -0.00098 D88 -2.15960 0.00001 0.00000 -0.00143 -0.00143 -2.16104 D89 2.08966 0.00000 0.00000 -0.00156 -0.00156 2.08810 D90 2.16065 -0.00001 0.00000 -0.00161 -0.00161 2.15904 D91 0.00053 0.00000 0.00000 -0.00155 -0.00155 -0.00102 D92 -2.03340 0.00000 0.00000 -0.00167 -0.00167 -2.03507 D93 -2.08855 0.00000 0.00000 -0.00167 -0.00167 -2.09022 D94 2.03452 0.00000 0.00000 -0.00161 -0.00161 2.03291 D95 0.00059 0.00000 0.00000 -0.00174 -0.00174 -0.00114 D96 -1.77107 0.00000 0.00000 0.00079 0.00079 -1.77028 D97 0.42055 0.00000 0.00000 0.00079 0.00079 0.42133 D98 2.49240 0.00000 0.00000 0.00087 0.00087 2.49327 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001993 0.001800 NO RMS Displacement 0.000474 0.001200 YES Predicted change in Energy=-6.587536D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.739596 0.695205 -0.997734 2 1 0 0.460256 1.345428 -1.809983 3 6 0 0.740059 -0.694012 -0.998765 4 1 0 0.459486 -1.343786 -1.810876 5 8 0 1.823159 -1.147787 -0.249889 6 8 0 1.823172 1.148079 -0.248561 7 6 0 2.431741 -0.000147 0.334648 8 1 0 3.508413 -0.000088 0.119257 9 1 0 2.264675 -0.000851 1.420530 10 6 0 -1.175334 1.364368 0.116801 11 6 0 -2.118174 0.704456 -0.656778 12 6 0 -2.118593 -0.703300 -0.657323 13 6 0 -1.176831 -1.364683 0.116072 14 1 0 -1.072916 2.444587 0.023418 15 1 0 -2.683564 1.245446 -1.413115 16 1 0 -2.684323 -1.243331 -1.414109 17 1 0 -1.074675 -2.444799 0.021320 18 6 0 -0.729426 -0.779933 1.440207 19 1 0 0.253605 -1.184591 1.705076 20 1 0 -1.418461 -1.143036 2.215425 21 6 0 -0.729303 0.778245 1.440905 22 1 0 0.253512 1.182469 1.707132 23 1 0 -1.419148 1.140783 2.215641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077297 0.000000 3 C 1.389217 2.212618 0.000000 4 H 2.212950 2.689215 1.077243 0.000000 5 O 2.264950 3.241530 1.392778 2.081994 0.000000 6 O 1.393016 2.081953 2.264782 3.241892 2.295866 7 C 2.263208 3.208858 2.263013 3.209117 1.424476 8 H 3.065526 3.850148 3.065173 3.850571 2.072091 9 H 2.942509 3.937589 2.942433 3.937533 2.073812 10 C 2.314503 2.527452 3.024921 3.704414 3.928911 11 C 2.878052 2.896382 3.200338 3.488778 4.373839 12 C 3.200147 3.489466 2.878986 2.896101 3.987603 13 C 3.025953 3.706001 2.316707 2.528063 3.030002 14 H 2.718140 2.630614 3.765971 4.479360 4.622455 15 H 3.491895 3.170348 3.956561 4.091589 5.233661 16 H 3.956578 4.092282 3.492944 3.170339 4.656385 17 H 3.766919 4.480570 2.720127 2.631126 3.186414 18 C 3.205872 4.061557 2.848747 3.507277 3.083412 19 H 3.327913 4.335821 2.790711 3.525571 2.507337 20 H 4.284942 5.091752 3.897672 4.447256 4.072578 21 C 2.848073 3.507852 3.206019 4.060827 3.617104 22 H 2.791059 3.526954 3.328632 4.335986 3.424006 23 H 3.896728 4.447436 4.284980 5.090696 4.672145 6 7 8 9 10 6 O 0.000000 7 C 1.424398 0.000000 8 H 2.072103 1.098005 0.000000 9 H 2.073844 1.098659 1.800054 0.000000 10 C 3.028418 3.862687 4.878446 3.923926 0.000000 11 C 3.987187 4.709684 5.723381 4.901228 1.386671 12 C 4.374037 4.709986 5.723703 4.901422 2.400886 13 C 3.930261 3.864133 4.879922 3.924998 2.729051 14 H 3.184687 4.284414 5.193668 4.367104 1.089074 15 H 4.655786 5.547299 6.499238 5.836768 2.151637 16 H 5.234010 5.547771 6.499757 5.837080 3.379471 17 H 4.623757 4.285960 5.195277 4.368287 3.811693 18 C 3.617309 3.438503 4.506922 3.093864 2.558958 19 H 3.423681 2.832889 3.809415 2.350874 3.325910 20 H 4.672111 4.434814 5.474882 3.937249 3.278781 21 C 3.083213 3.438299 4.506749 3.093753 1.515169 22 H 2.507938 2.833192 3.809746 2.350992 2.145657 23 H 4.072467 4.434997 5.475149 3.937775 2.124750 11 12 13 14 15 11 C 0.000000 12 C 1.407756 0.000000 13 C 2.400991 1.386536 0.000000 14 H 2.140862 3.386154 3.811813 0.000000 15 H 1.088293 2.165184 3.379560 2.468958 0.000000 16 H 2.165167 1.088306 2.151444 4.273623 2.488777 17 H 3.386224 2.140827 1.089066 4.889387 4.273644 18 C 2.920511 2.517000 1.515070 3.538758 4.007776 19 H 3.843461 3.382291 2.145580 4.214091 4.924953 20 H 3.486026 2.989353 2.124804 4.218452 4.524559 21 C 2.516880 2.920216 2.558828 2.214506 3.490393 22 H 3.382524 3.843651 3.326460 2.487417 4.285595 23 H 2.988279 3.484793 3.277844 2.574028 3.844161 16 17 18 19 20 16 H 0.000000 17 H 2.468794 0.000000 18 C 3.490484 2.214547 0.000000 19 H 4.285345 2.487466 1.095561 0.000000 20 H 3.845254 2.574270 1.098897 1.748710 0.000000 21 C 4.007490 3.538716 1.558178 2.211022 2.183149 22 H 4.925193 4.214631 2.210981 2.367061 2.908922 23 H 4.523245 4.217831 2.183154 2.909663 2.283819 21 22 23 21 C 0.000000 22 H 1.095536 0.000000 23 H 1.098879 1.748745 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 0.758372 0.695375 -0.970198 2 1 0 0.506801 1.345877 -1.791250 3 6 0 0.758687 -0.693842 -0.971629 4 1 0 0.505708 -1.343337 -1.792976 5 8 0 1.815729 -1.147991 -0.186618 6 8 0 1.816000 1.147874 -0.184602 7 6 0 2.404306 -0.000610 0.418549 8 1 0 3.487658 -0.000640 0.239765 9 1 0 2.200540 -0.001611 1.498146 10 6 0 -1.193137 1.364480 0.079011 11 6 0 -2.109309 0.704930 -0.726270 12 6 0 -2.109895 -0.702826 -0.727250 13 6 0 -1.194967 -1.364570 0.077414 14 1 0 -1.087470 2.444712 -0.010523 15 1 0 -2.648675 1.246223 -1.501168 16 1 0 -2.649727 -1.242553 -1.502933 17 1 0 -1.089801 -2.444673 -0.014146 18 6 0 -0.792610 -0.780275 1.416124 19 1 0 0.180828 -1.185150 1.714029 20 1 0 -1.507565 -1.143510 2.167439 21 6 0 -0.792305 0.777902 1.417293 22 1 0 0.180977 1.181909 1.716791 23 1 0 -1.507958 1.140309 2.168317 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100694 1.0127104 0.9486515 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 650.5289998614 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 -0.000625 -0.000013 0.000145 Ang= -0.07 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) = -500.488668931 A.U. after 8 cycles NFock= 8 Conv=0.34D-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 0.000047241 0.000000783 -0.000016914 2 1 -0.000012836 0.000000204 0.000010259 3 6 -0.000053536 -0.000008004 0.000016809 4 1 0.000011850 -0.000000046 -0.000011128 5 8 0.000012257 0.000001685 -0.000003229 6 8 -0.000009178 0.000001621 0.000003604 7 6 0.000000407 0.000003192 -0.000000277 8 1 -0.000000113 0.000003723 -0.000000434 9 1 -0.000003858 -0.000000113 0.000002717 10 6 -0.000031111 -0.000009447 0.000010092 11 6 0.000027016 0.000002954 0.000006543 12 6 -0.000029168 0.000005565 -0.000005853 13 6 0.000037214 -0.000008459 -0.000008682 14 1 0.000008677 -0.000001725 -0.000006724 15 1 0.000001584 0.000000687 -0.000001588 16 1 -0.000000846 0.000001204 0.000001037 17 1 -0.000010191 -0.000001809 0.000004888 18 6 -0.000001036 0.000002218 0.000014354 19 1 -0.000003124 -0.000000263 -0.000007834 20 1 0.000001293 0.000000945 -0.000000550 21 6 0.000000454 0.000002892 -0.000007358 22 1 0.000006746 0.000001819 -0.000001504 23 1 0.000000260 0.000000375 0.000001773 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053536 RMS 0.000012983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017641 RMS 0.000003501 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 --- -0.03902 0.00089 0.00116 0.00218 0.00465 Eigenvalues --- 0.00512 0.01369 0.01412 0.01473 0.01492 Eigenvalues --- 0.01790 0.01984 0.02296 0.02351 0.02518 Eigenvalues --- 0.02899 0.03112 0.03310 0.03329 0.03728 Eigenvalues --- 0.04109 0.04285 0.04726 0.04991 0.05274 Eigenvalues --- 0.05289 0.05447 0.05456 0.06146 0.06463 Eigenvalues --- 0.08226 0.08330 0.08879 0.09346 0.11184 Eigenvalues --- 0.11771 0.12151 0.12716 0.15480 0.16204 Eigenvalues --- 0.16906 0.18910 0.23045 0.23903 0.25519 Eigenvalues --- 0.26019 0.27568 0.28224 0.29804 0.30386 Eigenvalues --- 0.30981 0.32065 0.33293 0.33990 0.35161 Eigenvalues --- 0.35182 0.36041 0.36145 0.38805 0.38925 Eigenvalues --- 0.40723 0.40986 0.43202 Eigenvectors required to have negative eigenvalues: R4 R7 D4 D2 D10 1 0.56582 0.56454 -0.17127 0.17122 -0.14926 D23 R2 D7 D3 D54 1 0.14919 -0.13133 -0.11583 0.11565 0.10626 RFO step: Lambda0=2.380699179D-10 Lambda=-1.28829745D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00034066 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03580 0.00000 0.00000 -0.00005 -0.00005 2.03575 R2 2.62524 0.00000 0.00000 0.00001 0.00001 2.62525 R3 2.63242 0.00000 0.00000 -0.00022 -0.00022 2.63219 R4 4.37378 0.00000 0.00000 0.00216 0.00216 4.37594 R5 2.03569 0.00001 0.00000 0.00005 0.00005 2.03575 R6 2.63197 0.00001 0.00000 0.00023 0.00023 2.63220 R7 4.37794 -0.00001 0.00000 -0.00210 -0.00210 4.37584 R8 2.69187 0.00000 0.00000 -0.00009 -0.00009 2.69178 R9 2.69172 0.00000 0.00000 0.00006 0.00006 2.69178 R10 2.07493 0.00000 0.00000 -0.00001 -0.00001 2.07492 R11 2.07617 0.00000 0.00000 0.00001 0.00001 2.07618 R12 4.44251 0.00000 0.00000 -0.00097 -0.00097 4.44154 R13 4.44273 -0.00001 0.00000 -0.00129 -0.00129 4.44144 R14 2.62043 -0.00002 0.00000 -0.00013 -0.00013 2.62030 R15 2.05805 0.00000 0.00000 -0.00001 -0.00001 2.05804 R16 2.86325 -0.00001 0.00000 -0.00009 -0.00009 2.86316 R17 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R18 2.05658 0.00000 0.00000 0.00001 0.00001 2.05659 R19 2.62017 0.00002 0.00000 0.00012 0.00012 2.62030 R20 2.05660 0.00000 0.00000 -0.00001 -0.00001 2.05659 R21 2.05804 0.00000 0.00000 0.00001 0.00001 2.05804 R22 2.86307 0.00001 0.00000 0.00010 0.00010 2.86316 R23 2.07031 0.00000 0.00000 -0.00002 -0.00002 2.07029 R24 2.07661 0.00000 0.00000 -0.00002 -0.00002 2.07660 R25 2.94453 0.00000 0.00000 0.00000 0.00000 2.94453 R26 2.07026 0.00000 0.00000 0.00002 0.00002 2.07028 R27 2.07658 0.00000 0.00000 0.00001 0.00001 2.07660 A1 2.21817 0.00000 0.00000 0.00036 0.00036 2.21853 A2 1.99431 0.00000 0.00000 0.00022 0.00022 1.99453 A3 1.54483 0.00000 0.00000 -0.00068 -0.00068 1.54415 A4 1.90206 0.00001 0.00000 0.00021 0.00021 1.90228 A5 1.86476 0.00000 0.00000 -0.00047 -0.00047 1.86429 A6 1.86565 0.00000 0.00000 -0.00011 -0.00011 1.86555 A7 2.21887 0.00000 0.00000 -0.00035 -0.00035 2.21852 A8 1.90251 -0.00001 0.00000 -0.00023 -0.00023 1.90228 A9 1.86383 0.00000 0.00000 0.00047 0.00047 1.86430 A10 1.99476 0.00000 0.00000 -0.00023 -0.00023 1.99452 A11 1.54345 0.00000 0.00000 0.00072 0.00072 1.54416 A12 1.86543 0.00000 0.00000 0.00011 0.00011 1.86553 A13 1.86543 0.00000 0.00000 0.00002 0.00002 1.86546 A14 1.86551 0.00000 0.00000 -0.00006 -0.00006 1.86546 A15 1.87434 0.00000 0.00000 -0.00001 -0.00001 1.87433 A16 1.91610 0.00000 0.00000 0.00006 0.00006 1.91615 A17 1.91782 0.00000 0.00000 0.00007 0.00007 1.91789 A18 1.91621 0.00000 0.00000 -0.00006 -0.00006 1.91615 A19 1.91796 0.00000 0.00000 -0.00007 -0.00007 1.91789 A20 1.92090 0.00000 0.00000 0.00001 0.00001 1.92091 A21 1.82352 0.00000 0.00000 0.00034 0.00034 1.82386 A22 1.82374 0.00000 0.00000 0.00009 0.00009 1.82382 A23 1.05513 0.00000 0.00000 0.00031 0.00031 1.05543 A24 1.72776 0.00000 0.00000 -0.00042 -0.00042 1.72734 A25 1.73926 0.00000 0.00000 0.00001 0.00001 1.73927 A26 1.63627 0.00000 0.00000 -0.00052 -0.00052 1.63574 A27 2.08075 0.00000 0.00000 0.00007 0.00007 2.08082 A28 2.09854 0.00000 0.00000 0.00025 0.00025 2.09878 A29 2.01633 0.00000 0.00000 0.00010 0.00010 2.01643 A30 2.06725 0.00001 0.00000 0.00016 0.00016 2.06741 A31 2.09945 0.00000 0.00000 -0.00007 -0.00007 2.09938 A32 2.09056 0.00000 0.00000 -0.00002 -0.00002 2.09054 A33 2.06756 -0.00001 0.00000 -0.00015 -0.00015 2.06741 A34 2.09052 0.00000 0.00000 0.00002 0.00002 2.09054 A35 2.09932 0.00000 0.00000 0.00007 0.00007 2.09939 A36 1.72692 0.00000 0.00000 0.00044 0.00044 1.72736 A37 1.73923 0.00000 0.00000 0.00002 0.00002 1.73924 A38 1.63534 0.00000 0.00000 0.00045 0.00045 1.63579 A39 2.08090 0.00000 0.00000 -0.00008 -0.00008 2.08082 A40 2.09898 0.00000 0.00000 -0.00022 -0.00022 2.09876 A41 2.01653 0.00000 0.00000 -0.00010 -0.00010 2.01643 A42 1.91103 0.00000 0.00000 -0.00002 -0.00002 1.91101 A43 1.87953 0.00000 0.00000 -0.00008 -0.00008 1.87946 A44 1.96749 0.00000 0.00000 0.00003 0.00003 1.96752 A45 1.84421 0.00000 0.00000 0.00006 0.00006 1.84427 A46 1.94893 0.00000 0.00000 -0.00001 -0.00001 1.94892 A47 1.90727 0.00000 0.00000 0.00001 0.00001 1.90728 A48 2.15597 0.00000 0.00000 -0.00025 -0.00025 2.15571 A49 1.96755 0.00000 0.00000 -0.00003 -0.00003 1.96752 A50 1.91105 0.00000 0.00000 -0.00005 -0.00005 1.91100 A51 1.87936 0.00000 0.00000 0.00011 0.00011 1.87947 A52 1.94889 0.00000 0.00000 0.00003 0.00003 1.94892 A53 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A54 1.84431 0.00000 0.00000 -0.00004 -0.00004 1.84427 A55 2.15567 0.00000 0.00000 0.00010 0.00009 2.15577 D1 -0.00225 0.00001 0.00000 0.00227 0.00227 0.00002 D2 2.50683 0.00000 0.00000 0.00083 0.00083 2.50766 D3 -1.76689 0.00001 0.00000 0.00108 0.00108 -1.76581 D4 -2.50851 0.00000 0.00000 0.00087 0.00087 -2.50764 D5 0.00057 -0.00001 0.00000 -0.00057 -0.00057 0.00000 D6 2.01003 0.00000 0.00000 -0.00032 -0.00032 2.00972 D7 1.76468 0.00001 0.00000 0.00114 0.00114 1.76582 D8 -2.00942 0.00000 0.00000 -0.00030 -0.00030 -2.00972 D9 0.00004 0.00000 0.00000 -0.00005 -0.00005 -0.00001 D10 -2.69466 0.00000 0.00000 -0.00102 -0.00102 -2.69568 D11 -0.09904 0.00001 0.00000 0.00024 0.00024 -0.09880 D12 1.91037 0.00000 0.00000 -0.00026 -0.00026 1.91011 D13 1.25610 0.00000 0.00000 0.00014 0.00014 1.25624 D14 -0.87121 0.00000 0.00000 0.00019 0.00019 -0.87101 D15 -2.90790 0.00000 0.00000 0.00021 0.00021 -2.90769 D16 -0.98660 0.00000 0.00000 0.00010 0.00010 -0.98650 D17 -3.11391 0.00000 0.00000 0.00015 0.00015 -3.11375 D18 1.13259 0.00000 0.00000 0.00017 0.00017 1.13276 D19 -3.02091 0.00000 0.00000 0.00014 0.00014 -3.02077 D20 1.13497 0.00000 0.00000 0.00019 0.00019 1.13516 D21 -0.90172 0.00000 0.00000 0.00021 0.00021 -0.90151 D22 0.09813 0.00001 0.00000 0.00067 0.00067 0.09880 D23 2.69628 0.00000 0.00000 -0.00061 -0.00061 2.69567 D24 -1.91030 0.00000 0.00000 0.00018 0.00018 -1.91012 D25 0.98643 0.00000 0.00000 0.00009 0.00009 0.98652 D26 3.11363 0.00000 0.00000 0.00014 0.00014 3.11377 D27 -1.13287 0.00000 0.00000 0.00014 0.00014 -1.13273 D28 -1.25632 0.00000 0.00000 0.00011 0.00011 -1.25622 D29 0.87088 0.00000 0.00000 0.00016 0.00016 0.87104 D30 2.90756 0.00000 0.00000 0.00015 0.00015 2.90772 D31 3.02068 0.00000 0.00000 0.00011 0.00011 3.02079 D32 -1.13530 0.00000 0.00000 0.00016 0.00016 -1.13514 D33 0.90138 0.00000 0.00000 0.00015 0.00015 0.90154 D34 -0.15767 0.00000 0.00000 -0.00052 -0.00052 -0.15819 D35 -2.24024 0.00000 0.00000 -0.00048 -0.00048 -2.24072 D36 1.92798 0.00000 0.00000 -0.00057 -0.00057 1.92741 D37 0.15802 0.00000 0.00000 0.00017 0.00017 0.15819 D38 2.24052 0.00000 0.00000 0.00020 0.00020 2.24072 D39 -1.92754 0.00000 0.00000 0.00013 0.00013 -1.92741 D40 -0.48262 0.00000 0.00000 0.00022 0.00022 -0.48240 D41 -1.57623 0.00000 0.00000 -0.00016 -0.00016 -1.57639 D42 1.57618 0.00000 0.00000 0.00021 0.00021 1.57639 D43 0.48257 0.00000 0.00000 -0.00018 -0.00018 0.48239 D44 -2.59470 0.00000 0.00000 0.00010 0.00010 -2.59460 D45 2.59488 0.00000 0.00000 -0.00028 -0.00028 2.59459 D46 -1.26778 0.00000 0.00000 0.00017 0.00017 -1.26761 D47 0.45431 0.00000 0.00000 0.00014 0.00014 0.45445 D48 1.26673 0.00000 0.00000 0.00099 0.00099 1.26772 D49 -0.45499 0.00000 0.00000 0.00058 0.00058 -0.45440 D50 1.13892 0.00000 0.00000 -0.00012 -0.00012 1.13880 D51 -1.75957 0.00000 0.00000 -0.00042 -0.00042 -1.75999 D52 2.99666 0.00000 0.00000 -0.00035 -0.00035 2.99631 D53 0.09817 0.00000 0.00000 -0.00065 -0.00065 0.09752 D54 -0.60160 0.00000 0.00000 0.00069 0.00069 -0.60091 D55 2.78309 0.00000 0.00000 0.00039 0.00039 2.78348 D56 -1.22199 0.00000 0.00000 -0.00023 -0.00023 -1.22222 D57 0.95885 0.00000 0.00000 -0.00026 -0.00026 0.95859 D58 2.95604 0.00000 0.00000 -0.00027 -0.00027 2.95577 D59 0.57015 0.00000 0.00000 -0.00099 -0.00099 0.56916 D60 2.75099 0.00000 0.00000 -0.00102 -0.00102 2.74998 D61 -1.53500 0.00000 0.00000 -0.00103 -0.00103 -1.53603 D62 -3.01206 0.00000 0.00000 0.00001 0.00001 -3.01205 D63 -0.83122 0.00000 0.00000 -0.00002 -0.00002 -0.83124 D64 1.16598 0.00000 0.00000 -0.00004 -0.00004 1.16594 D65 0.00056 -0.00001 0.00000 -0.00056 -0.00056 0.00000 D66 -2.89976 0.00000 0.00000 -0.00029 -0.00029 -2.90005 D67 2.90033 0.00000 0.00000 -0.00027 -0.00027 2.90006 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D69 -1.13873 0.00000 0.00000 -0.00011 -0.00011 -1.13884 D70 -2.99594 0.00000 0.00000 -0.00038 -0.00038 -2.99632 D71 0.60030 0.00000 0.00000 0.00063 0.00063 0.60094 D72 1.76035 0.00000 0.00000 -0.00039 -0.00039 1.75995 D73 -0.09687 0.00000 0.00000 -0.00066 -0.00066 -0.09754 D74 -2.78381 0.00000 0.00000 0.00035 0.00035 -2.78346 D75 -0.95848 0.00000 0.00000 -0.00018 -0.00018 -0.95866 D76 -2.95564 0.00000 0.00000 -0.00020 -0.00020 -2.95584 D77 1.22235 0.00000 0.00000 -0.00019 -0.00019 1.22216 D78 -2.74916 0.00000 0.00000 -0.00093 -0.00093 -2.75009 D79 1.53687 0.00000 0.00000 -0.00095 -0.00095 1.53592 D80 -0.56833 0.00000 0.00000 -0.00093 -0.00093 -0.56926 D81 0.83111 0.00000 0.00000 0.00005 0.00005 0.83116 D82 -1.16604 0.00000 0.00000 0.00002 0.00002 -1.16602 D83 3.01195 0.00000 0.00000 0.00004 0.00004 3.01199 D84 1.77175 0.00000 0.00000 -0.00056 -0.00056 1.77119 D85 -2.49167 0.00000 0.00000 -0.00063 -0.00063 -2.49229 D86 -0.41980 0.00000 0.00000 -0.00058 -0.00058 -0.42038 D87 -0.00098 0.00000 0.00000 0.00105 0.00105 0.00006 D88 -2.16104 0.00000 0.00000 0.00112 0.00112 -2.15992 D89 2.08810 0.00000 0.00000 0.00116 0.00116 2.08926 D90 2.15904 0.00000 0.00000 0.00103 0.00103 2.16007 D91 -0.00102 0.00000 0.00000 0.00110 0.00110 0.00008 D92 -2.03507 0.00000 0.00000 0.00114 0.00114 -2.03392 D93 -2.09022 0.00000 0.00000 0.00111 0.00111 -2.08911 D94 2.03291 0.00000 0.00000 0.00118 0.00118 2.03409 D95 -0.00114 0.00000 0.00000 0.00123 0.00123 0.00008 D96 -1.77028 0.00000 0.00000 -0.00100 -0.00100 -1.77128 D97 0.42133 0.00000 0.00000 -0.00106 -0.00106 0.42027 D98 2.49327 0.00000 0.00000 -0.00109 -0.00109 2.49219 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001322 0.001800 YES RMS Displacement 0.000341 0.001200 YES Predicted change in Energy=-6.429559D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0773 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3892 -DE/DX = 0.0 ! ! R3 R(1,6) 1.393 -DE/DX = 0.0 ! ! R4 R(1,10) 2.3145 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0772 -DE/DX = 0.0 ! ! R6 R(3,5) 1.3928 -DE/DX = 0.0 ! ! R7 R(3,13) 2.3167 -DE/DX = 0.0 ! ! R8 R(5,7) 1.4245 -DE/DX = 0.0 ! ! R9 R(6,7) 1.4244 -DE/DX = 0.0 ! ! R10 R(7,8) 1.098 -DE/DX = 0.0 ! ! R11 R(7,9) 1.0987 -DE/DX = 0.0 ! ! R12 R(9,19) 2.3509 -DE/DX = 0.0 ! ! R13 R(9,22) 2.351 -DE/DX = 0.0 ! ! R14 R(10,11) 1.3867 -DE/DX = 0.0 ! ! R15 R(10,14) 1.0891 -DE/DX = 0.0 ! ! R16 R(10,21) 1.5152 -DE/DX = 0.0 ! ! R17 R(11,12) 1.4078 -DE/DX = 0.0 ! ! R18 R(11,15) 1.0883 -DE/DX = 0.0 ! ! R19 R(12,13) 1.3865 -DE/DX = 0.0 ! ! R20 R(12,16) 1.0883 -DE/DX = 0.0 ! ! R21 R(13,17) 1.0891 -DE/DX = 0.0 ! ! R22 R(13,18) 1.5151 -DE/DX = 0.0 ! ! R23 R(18,19) 1.0956 -DE/DX = 0.0 ! ! R24 R(18,20) 1.0989 -DE/DX = 0.0 ! ! R25 R(18,21) 1.5582 -DE/DX = 0.0 ! ! R26 R(21,22) 1.0955 -DE/DX = 0.0 ! ! R27 R(21,23) 1.0989 -DE/DX = 0.0 ! ! A1 A(2,1,3) 127.0919 -DE/DX = 0.0 ! ! A2 A(2,1,6) 114.2655 -DE/DX = 0.0 ! ! A3 A(2,1,10) 88.5122 -DE/DX = 0.0 ! ! A4 A(3,1,6) 108.9803 -DE/DX = 0.0 ! ! A5 A(3,1,10) 106.843 -DE/DX = 0.0 ! ! A6 A(6,1,10) 106.8941 -DE/DX = 0.0 ! ! A7 A(1,3,4) 127.1321 -DE/DX = 0.0 ! ! A8 A(1,3,5) 109.0059 -DE/DX = 0.0 ! ! A9 A(1,3,13) 106.7897 -DE/DX = 0.0 ! ! A10 A(4,3,5) 114.2911 -DE/DX = 0.0 ! ! A11 A(4,3,13) 88.4331 -DE/DX = 0.0 ! ! A12 A(5,3,13) 106.881 -DE/DX = 0.0 ! ! A13 A(3,5,7) 106.8814 -DE/DX = 0.0 ! ! A14 A(1,6,7) 106.8861 -DE/DX = 0.0 ! ! A15 A(5,7,6) 107.3917 -DE/DX = 0.0 ! ! A16 A(5,7,8) 109.7842 -DE/DX = 0.0 ! ! A17 A(5,7,9) 109.8828 -DE/DX = 0.0 ! ! A18 A(6,7,8) 109.7906 -DE/DX = 0.0 ! ! A19 A(6,7,9) 109.8908 -DE/DX = 0.0 ! ! A20 A(8,7,9) 110.0594 -DE/DX = 0.0 ! ! A21 A(7,9,19) 104.4797 -DE/DX = 0.0 ! ! A22 A(7,9,22) 104.4923 -DE/DX = 0.0 ! ! A23 A(19,9,22) 60.4544 -DE/DX = 0.0 ! ! A24 A(1,10,11) 98.9934 -DE/DX = 0.0 ! ! A25 A(1,10,14) 99.6524 -DE/DX = 0.0 ! ! A26 A(1,10,21) 93.7511 -DE/DX = 0.0 ! ! A27 A(11,10,14) 119.2181 -DE/DX = 0.0 ! ! A28 A(11,10,21) 120.2373 -DE/DX = 0.0 ! ! A29 A(14,10,21) 115.5272 -DE/DX = 0.0 ! ! A30 A(10,11,12) 118.445 -DE/DX = 0.0 ! ! A31 A(10,11,15) 120.2898 -DE/DX = 0.0 ! ! A32 A(12,11,15) 119.7804 -DE/DX = 0.0 ! ! A33 A(11,12,13) 118.4627 -DE/DX = 0.0 ! ! A34 A(11,12,16) 119.7777 -DE/DX = 0.0 ! ! A35 A(13,12,16) 120.282 -DE/DX = 0.0 ! ! A36 A(3,13,12) 98.9454 -DE/DX = 0.0 ! ! A37 A(3,13,17) 99.6503 -DE/DX = 0.0 ! ! A38 A(3,13,18) 93.6982 -DE/DX = 0.0 ! ! A39 A(12,13,17) 119.2267 -DE/DX = 0.0 ! ! A40 A(12,13,18) 120.2629 -DE/DX = 0.0 ! ! A41 A(17,13,18) 115.5388 -DE/DX = 0.0 ! ! A42 A(13,18,19) 109.4942 -DE/DX = 0.0 ! ! A43 A(13,18,20) 107.6893 -DE/DX = 0.0 ! ! A44 A(13,18,21) 112.7288 -DE/DX = 0.0 ! ! A45 A(19,18,20) 105.6654 -DE/DX = 0.0 ! ! A46 A(19,18,21) 111.6652 -DE/DX = 0.0 ! ! A47 A(20,18,21) 109.2784 -DE/DX = 0.0 ! ! A48 A(9,19,18) 123.5277 -DE/DX = 0.0 ! ! A49 A(10,21,18) 112.7321 -DE/DX = 0.0 ! ! A50 A(10,21,22) 109.4949 -DE/DX = 0.0 ! ! A51 A(10,21,23) 107.6796 -DE/DX = 0.0 ! ! A52 A(18,21,22) 111.6634 -DE/DX = 0.0 ! ! A53 A(18,21,23) 109.2798 -DE/DX = 0.0 ! ! A54 A(22,21,23) 105.6714 -DE/DX = 0.0 ! ! A55 A(9,22,21) 123.5108 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.1291 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 143.631 -DE/DX = 0.0 ! ! D3 D(2,1,3,13) -101.2355 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -143.7273 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 0.0328 -DE/DX = 0.0 ! ! D6 D(6,1,3,13) 115.1663 -DE/DX = 0.0 ! ! D7 D(10,1,3,4) 101.1087 -DE/DX = 0.0 ! ! D8 D(10,1,3,5) -115.1312 -DE/DX = 0.0 ! ! D9 D(10,1,3,13) 0.0023 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) -154.3929 -DE/DX = 0.0 ! ! D11 D(3,1,6,7) -5.6747 -DE/DX = 0.0 ! ! D12 D(10,1,6,7) 109.4563 -DE/DX = 0.0 ! ! D13 D(2,1,10,11) 71.969 -DE/DX = 0.0 ! ! D14 D(2,1,10,14) -49.9166 -DE/DX = 0.0 ! ! D15 D(2,1,10,21) -166.6101 -DE/DX = 0.0 ! ! D16 D(3,1,10,11) -56.5282 -DE/DX = 0.0 ! ! D17 D(3,1,10,14) -178.4138 -DE/DX = 0.0 ! ! D18 D(3,1,10,21) 64.8927 -DE/DX = 0.0 ! ! D19 D(6,1,10,11) -173.0855 -DE/DX = 0.0 ! ! D20 D(6,1,10,14) 65.029 -DE/DX = 0.0 ! ! D21 D(6,1,10,21) -51.6646 -DE/DX = 0.0 ! ! D22 D(1,3,5,7) 5.6223 -DE/DX = 0.0 ! ! D23 D(4,3,5,7) 154.4854 -DE/DX = 0.0 ! ! D24 D(13,3,5,7) -109.4523 -DE/DX = 0.0 ! ! D25 D(1,3,13,12) 56.5181 -DE/DX = 0.0 ! ! D26 D(1,3,13,17) 178.3979 -DE/DX = 0.0 ! ! D27 D(1,3,13,18) -64.9089 -DE/DX = 0.0 ! ! D28 D(4,3,13,12) -71.982 -DE/DX = 0.0 ! ! D29 D(4,3,13,17) 49.8977 -DE/DX = 0.0 ! ! D30 D(4,3,13,18) 166.591 -DE/DX = 0.0 ! ! D31 D(5,3,13,12) 173.0724 -DE/DX = 0.0 ! ! D32 D(5,3,13,17) -65.0478 -DE/DX = 0.0 ! ! D33 D(5,3,13,18) 51.6454 -DE/DX = 0.0 ! ! D34 D(3,5,7,6) -9.0337 -DE/DX = 0.0 ! ! D35 D(3,5,7,8) -128.3564 -DE/DX = 0.0 ! ! D36 D(3,5,7,9) 110.4651 -DE/DX = 0.0 ! ! D37 D(1,6,7,5) 9.0537 -DE/DX = 0.0 ! ! D38 D(1,6,7,8) 128.3724 -DE/DX = 0.0 ! ! D39 D(1,6,7,9) -110.4399 -DE/DX = 0.0 ! ! D40 D(5,7,9,19) -27.6522 -DE/DX = 0.0 ! ! D41 D(5,7,9,22) -90.3114 -DE/DX = 0.0 ! ! D42 D(6,7,9,19) 90.3085 -DE/DX = 0.0 ! ! D43 D(6,7,9,22) 27.6493 -DE/DX = 0.0 ! ! D44 D(8,7,9,19) -148.6653 -DE/DX = 0.0 ! ! D45 D(8,7,9,22) 148.6755 -DE/DX = 0.0 ! ! D46 D(7,9,19,18) -72.6384 -DE/DX = 0.0 ! ! D47 D(22,9,19,18) 26.03 -DE/DX = 0.0 ! ! D48 D(7,9,22,21) 72.5783 -DE/DX = 0.0 ! ! D49 D(19,9,22,21) -26.0687 -DE/DX = 0.0 ! ! D50 D(1,10,11,12) 65.2556 -DE/DX = 0.0 ! ! D51 D(1,10,11,15) -100.816 -DE/DX = 0.0 ! ! D52 D(14,10,11,12) 171.6961 -DE/DX = 0.0 ! ! D53 D(14,10,11,15) 5.6246 -DE/DX = 0.0 ! ! D54 D(21,10,11,12) -34.4694 -DE/DX = 0.0 ! ! D55 D(21,10,11,15) 159.4591 -DE/DX = 0.0 ! ! D56 D(1,10,21,18) -70.0151 -DE/DX = 0.0 ! ! D57 D(1,10,21,22) 54.938 -DE/DX = 0.0 ! ! D58 D(1,10,21,23) 169.3689 -DE/DX = 0.0 ! ! D59 D(11,10,21,18) 32.667 -DE/DX = 0.0 ! ! D60 D(11,10,21,22) 157.6201 -DE/DX = 0.0 ! ! D61 D(11,10,21,23) -87.949 -DE/DX = 0.0 ! ! D62 D(14,10,21,18) -172.5784 -DE/DX = 0.0 ! ! D63 D(14,10,21,22) -47.6252 -DE/DX = 0.0 ! ! D64 D(14,10,21,23) 66.8056 -DE/DX = 0.0 ! ! D65 D(10,11,12,13) 0.0323 -DE/DX = 0.0 ! ! D66 D(10,11,12,16) -166.1442 -DE/DX = 0.0 ! ! D67 D(15,11,12,13) 166.1767 -DE/DX = 0.0 ! ! D68 D(15,11,12,16) 0.0002 -DE/DX = 0.0 ! ! D69 D(11,12,13,3) -65.2442 -DE/DX = 0.0 ! ! D70 D(11,12,13,17) -171.6549 -DE/DX = 0.0 ! ! D71 D(11,12,13,18) 34.3949 -DE/DX = 0.0 ! ! D72 D(16,12,13,3) 100.8604 -DE/DX = 0.0 ! ! D73 D(16,12,13,17) -5.5503 -DE/DX = 0.0 ! ! D74 D(16,12,13,18) -159.5005 -DE/DX = 0.0 ! ! D75 D(3,13,18,19) -54.9169 -DE/DX = 0.0 ! ! D76 D(3,13,18,20) -169.3455 -DE/DX = 0.0 ! ! D77 D(3,13,18,21) 70.0357 -DE/DX = 0.0 ! ! D78 D(12,13,18,19) -157.5153 -DE/DX = 0.0 ! ! D79 D(12,13,18,20) 88.0561 -DE/DX = 0.0 ! ! D80 D(12,13,18,21) -32.5626 -DE/DX = 0.0 ! ! D81 D(17,13,18,19) 47.6193 -DE/DX = 0.0 ! ! D82 D(17,13,18,20) -66.8093 -DE/DX = 0.0 ! ! D83 D(17,13,18,21) 172.572 -DE/DX = 0.0 ! ! D84 D(13,18,19,9) 101.5136 -DE/DX = 0.0 ! ! D85 D(20,18,19,9) -142.7619 -DE/DX = 0.0 ! ! D86 D(21,18,19,9) -24.0529 -DE/DX = 0.0 ! ! D87 D(13,18,21,10) -0.0562 -DE/DX = 0.0 ! ! D88 D(13,18,21,22) -123.8183 -DE/DX = 0.0 ! ! D89 D(13,18,21,23) 119.6392 -DE/DX = 0.0 ! ! D90 D(19,18,21,10) 123.7038 -DE/DX = 0.0 ! ! D91 D(19,18,21,22) -0.0582 -DE/DX = 0.0 ! ! D92 D(19,18,21,23) -116.6008 -DE/DX = 0.0 ! ! D93 D(20,18,21,10) -119.7608 -DE/DX = 0.0 ! ! D94 D(20,18,21,22) 116.4771 -DE/DX = 0.0 ! ! D95 D(20,18,21,23) -0.0654 -DE/DX = 0.0 ! ! D96 D(10,21,22,9) -101.4295 -DE/DX = 0.0 ! ! D97 D(18,21,22,9) 24.1405 -DE/DX = 0.0 ! ! D98 D(23,21,22,9) 142.8539 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.739596 0.695205 -0.997734 2 1 0 0.460256 1.345428 -1.809983 3 6 0 0.740059 -0.694012 -0.998765 4 1 0 0.459486 -1.343786 -1.810876 5 8 0 1.823159 -1.147787 -0.249889 6 8 0 1.823172 1.148079 -0.248561 7 6 0 2.431741 -0.000147 0.334648 8 1 0 3.508413 -0.000088 0.119257 9 1 0 2.264675 -0.000851 1.420530 10 6 0 -1.175334 1.364368 0.116801 11 6 0 -2.118174 0.704456 -0.656778 12 6 0 -2.118593 -0.703300 -0.657323 13 6 0 -1.176831 -1.364683 0.116072 14 1 0 -1.072916 2.444587 0.023418 15 1 0 -2.683564 1.245446 -1.413115 16 1 0 -2.684323 -1.243331 -1.414109 17 1 0 -1.074675 -2.444799 0.021320 18 6 0 -0.729426 -0.779933 1.440207 19 1 0 0.253605 -1.184591 1.705076 20 1 0 -1.418461 -1.143036 2.215425 21 6 0 -0.729303 0.778245 1.440905 22 1 0 0.253512 1.182469 1.707132 23 1 0 -1.419148 1.140783 2.215641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077297 0.000000 3 C 1.389217 2.212618 0.000000 4 H 2.212950 2.689215 1.077243 0.000000 5 O 2.264950 3.241530 1.392778 2.081994 0.000000 6 O 1.393016 2.081953 2.264782 3.241892 2.295866 7 C 2.263208 3.208858 2.263013 3.209117 1.424476 8 H 3.065526 3.850148 3.065173 3.850571 2.072091 9 H 2.942509 3.937589 2.942433 3.937533 2.073812 10 C 2.314503 2.527452 3.024921 3.704414 3.928911 11 C 2.878052 2.896382 3.200338 3.488778 4.373839 12 C 3.200147 3.489466 2.878986 2.896101 3.987603 13 C 3.025953 3.706001 2.316707 2.528063 3.030002 14 H 2.718140 2.630614 3.765971 4.479360 4.622455 15 H 3.491895 3.170348 3.956561 4.091589 5.233661 16 H 3.956578 4.092282 3.492944 3.170339 4.656385 17 H 3.766919 4.480570 2.720127 2.631126 3.186414 18 C 3.205872 4.061557 2.848747 3.507277 3.083412 19 H 3.327913 4.335821 2.790711 3.525571 2.507337 20 H 4.284942 5.091752 3.897672 4.447256 4.072578 21 C 2.848073 3.507852 3.206019 4.060827 3.617104 22 H 2.791059 3.526954 3.328632 4.335986 3.424006 23 H 3.896728 4.447436 4.284980 5.090696 4.672145 6 7 8 9 10 6 O 0.000000 7 C 1.424398 0.000000 8 H 2.072103 1.098005 0.000000 9 H 2.073844 1.098659 1.800054 0.000000 10 C 3.028418 3.862687 4.878446 3.923926 0.000000 11 C 3.987187 4.709684 5.723381 4.901228 1.386671 12 C 4.374037 4.709986 5.723703 4.901422 2.400886 13 C 3.930261 3.864133 4.879922 3.924998 2.729051 14 H 3.184687 4.284414 5.193668 4.367104 1.089074 15 H 4.655786 5.547299 6.499238 5.836768 2.151637 16 H 5.234010 5.547771 6.499757 5.837080 3.379471 17 H 4.623757 4.285960 5.195277 4.368287 3.811693 18 C 3.617309 3.438503 4.506922 3.093864 2.558958 19 H 3.423681 2.832889 3.809415 2.350874 3.325910 20 H 4.672111 4.434814 5.474882 3.937249 3.278781 21 C 3.083213 3.438299 4.506749 3.093753 1.515169 22 H 2.507938 2.833192 3.809746 2.350992 2.145657 23 H 4.072467 4.434997 5.475149 3.937775 2.124750 11 12 13 14 15 11 C 0.000000 12 C 1.407756 0.000000 13 C 2.400991 1.386536 0.000000 14 H 2.140862 3.386154 3.811813 0.000000 15 H 1.088293 2.165184 3.379560 2.468958 0.000000 16 H 2.165167 1.088306 2.151444 4.273623 2.488777 17 H 3.386224 2.140827 1.089066 4.889387 4.273644 18 C 2.920511 2.517000 1.515070 3.538758 4.007776 19 H 3.843461 3.382291 2.145580 4.214091 4.924953 20 H 3.486026 2.989353 2.124804 4.218452 4.524559 21 C 2.516880 2.920216 2.558828 2.214506 3.490393 22 H 3.382524 3.843651 3.326460 2.487417 4.285595 23 H 2.988279 3.484793 3.277844 2.574028 3.844161 16 17 18 19 20 16 H 0.000000 17 H 2.468794 0.000000 18 C 3.490484 2.214547 0.000000 19 H 4.285345 2.487466 1.095561 0.000000 20 H 3.845254 2.574270 1.098897 1.748710 0.000000 21 C 4.007490 3.538716 1.558178 2.211022 2.183149 22 H 4.925193 4.214631 2.210981 2.367061 2.908922 23 H 4.523245 4.217831 2.183154 2.909663 2.283819 21 22 23 21 C 0.000000 22 H 1.095536 0.000000 23 H 1.098879 1.748745 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 0.758372 0.695375 -0.970198 2 1 0 0.506801 1.345877 -1.791250 3 6 0 0.758687 -0.693842 -0.971629 4 1 0 0.505708 -1.343337 -1.792976 5 8 0 1.815729 -1.147991 -0.186618 6 8 0 1.816000 1.147874 -0.184602 7 6 0 2.404306 -0.000610 0.418549 8 1 0 3.487658 -0.000640 0.239765 9 1 0 2.200540 -0.001611 1.498146 10 6 0 -1.193137 1.364480 0.079011 11 6 0 -2.109309 0.704930 -0.726270 12 6 0 -2.109895 -0.702826 -0.727250 13 6 0 -1.194967 -1.364570 0.077414 14 1 0 -1.087470 2.444712 -0.010523 15 1 0 -2.648675 1.246223 -1.501168 16 1 0 -2.649727 -1.242553 -1.502933 17 1 0 -1.089801 -2.444673 -0.014146 18 6 0 -0.792610 -0.780275 1.416124 19 1 0 0.180828 -1.185150 1.714029 20 1 0 -1.507565 -1.143510 2.167439 21 6 0 -0.792305 0.777902 1.417293 22 1 0 0.180977 1.181909 1.716791 23 1 0 -1.507958 1.140309 2.168317 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100694 1.0127104 0.9486515 ********************************************************************** 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 -- -19.17687 -19.17679 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18645 -10.18640 -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 -- -0.58467 -0.53237 -0.51153 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44672 -0.44355 -0.44106 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38415 -0.37328 -0.35526 -0.34881 Alpha occ. eigenvalues -- -0.32858 -0.31943 -0.31708 -0.28626 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00698 0.01019 0.08378 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12248 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17145 0.17765 0.19270 0.19776 Alpha virt. eigenvalues -- 0.20300 0.22885 0.23612 0.24271 0.24912 Alpha virt. eigenvalues -- 0.30439 0.31363 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50829 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54788 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60744 0.61336 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71284 0.72293 0.74095 0.75191 Alpha virt. eigenvalues -- 0.77536 0.79576 0.79877 0.81068 0.82848 Alpha virt. eigenvalues -- 0.84205 0.85443 0.86451 0.88061 0.88446 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91382 0.93717 Alpha virt. eigenvalues -- 0.94029 0.95122 1.00794 1.01440 1.02297 Alpha virt. eigenvalues -- 1.02722 1.09206 1.09919 1.11415 1.14920 Alpha virt. eigenvalues -- 1.15183 1.18942 1.20406 1.25129 1.26441 Alpha virt. eigenvalues -- 1.36726 1.37043 1.39833 1.42712 1.43216 Alpha virt. eigenvalues -- 1.43858 1.47573 1.49205 1.52643 1.58529 Alpha virt. eigenvalues -- 1.63998 1.66107 1.72043 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86000 1.87777 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93559 1.95825 1.97651 1.97837 Alpha virt. eigenvalues -- 1.98103 2.00055 2.01937 2.04156 2.08888 Alpha virt. eigenvalues -- 2.12024 2.14080 2.16026 2.23008 2.25487 Alpha virt. eigenvalues -- 2.26204 2.27984 2.29195 2.30957 2.31854 Alpha virt. eigenvalues -- 2.37118 2.40151 2.43437 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48407 2.52229 2.54539 2.59890 2.62740 Alpha virt. eigenvalues -- 2.64517 2.67570 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76595 2.80387 2.86686 2.87993 2.94456 Alpha virt. eigenvalues -- 3.10578 3.13118 4.00625 4.10574 4.12767 Alpha virt. eigenvalues -- 4.25202 4.26810 4.36205 4.37019 4.44856 Alpha virt. eigenvalues -- 4.48935 4.64964 4.87450 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17687 -19.17679 -10.29230 -10.23860 -10.23802 1 1 C 1S -0.00001 0.00001 -0.00012 0.69517 0.70917 2 2S 0.00005 0.00031 -0.00038 0.03425 0.03594 3 2PX -0.00005 0.00026 0.00006 0.00040 0.00036 4 2PY 0.00002 0.00015 0.00014 0.00024 -0.00010 5 2PZ -0.00004 0.00020 0.00002 0.00060 0.00067 6 3S 0.00033 -0.00223 0.00089 -0.00698 -0.01907 7 3PX 0.00042 -0.00102 0.00066 0.00005 -0.00024 8 3PY -0.00004 -0.00064 -0.00057 -0.00052 0.00480 9 3PZ 0.00045 -0.00086 0.00080 -0.00078 -0.00265 10 4XX -0.00004 0.00012 0.00007 -0.00633 -0.00617 11 4YY -0.00011 0.00010 -0.00003 -0.00639 -0.00596 12 4ZZ -0.00004 0.00005 -0.00003 -0.00629 -0.00611 13 4XY 0.00002 0.00008 -0.00004 0.00009 -0.00002 14 4XZ -0.00002 0.00007 0.00018 0.00019 0.00019 15 4YZ 0.00002 0.00007 0.00000 -0.00007 -0.00001 16 2 H 1S 0.00005 0.00011 0.00006 -0.00026 -0.00012 17 2S 0.00011 0.00004 0.00039 0.00139 0.00072 18 3 C 1S 0.00001 -0.00001 -0.00012 0.70883 -0.69551 19 2S 0.00030 0.00007 -0.00038 0.03494 -0.03527 20 2PX 0.00026 -0.00004 0.00006 0.00041 -0.00036 21 2PY -0.00015 -0.00002 -0.00014 -0.00024 -0.00010 22 2PZ 0.00021 -0.00003 0.00002 0.00061 -0.00066 23 3S -0.00225 0.00022 0.00089 -0.00733 0.01892 24 3PX -0.00104 0.00037 0.00066 0.00005 0.00024 25 3PY 0.00064 0.00007 0.00057 0.00043 0.00481 26 3PZ -0.00088 0.00041 0.00081 -0.00083 0.00264 27 4XX 0.00012 -0.00003 0.00007 -0.00645 0.00605 28 4YY 0.00010 -0.00011 -0.00003 -0.00651 0.00583 29 4ZZ 0.00006 -0.00003 -0.00003 -0.00641 0.00598 30 4XY -0.00008 -0.00003 0.00004 -0.00009 -0.00002 31 4XZ 0.00007 -0.00001 0.00018 0.00019 -0.00019 32 4YZ -0.00007 -0.00003 0.00000 0.00007 -0.00001 33 4 H 1S 0.00010 0.00006 0.00006 -0.00026 0.00012 34 2S 0.00003 0.00012 0.00039 0.00140 -0.00069 35 5 O 1S 0.99242 0.02385 -0.00007 -0.00003 0.00014 36 2S 0.02572 0.00068 0.00001 0.00009 0.00035 37 2PX -0.00026 -0.00001 -0.00009 0.00008 -0.00006 38 2PY 0.00088 0.00000 0.00000 0.00004 0.00003 39 2PZ -0.00010 0.00002 -0.00006 0.00006 -0.00002 40 3S 0.01320 0.00013 0.00114 0.00003 -0.00351 41 3PX -0.00036 0.00010 0.00053 -0.00028 0.00045 42 3PY 0.00038 0.00010 -0.00039 -0.00072 -0.00032 43 3PZ -0.00015 0.00000 0.00039 -0.00014 -0.00008 44 4XX -0.00822 -0.00017 -0.00010 -0.00016 0.00038 45 4YY -0.00830 -0.00024 -0.00050 -0.00004 0.00038 46 4ZZ -0.00822 -0.00018 -0.00002 -0.00008 0.00034 47 4XY -0.00001 0.00001 -0.00016 0.00009 -0.00017 48 4XZ -0.00004 -0.00002 -0.00020 -0.00032 0.00037 49 4YZ -0.00002 0.00000 -0.00020 0.00005 -0.00013 50 6 O 1S -0.02384 0.99242 -0.00007 -0.00003 -0.00014 51 2S -0.00055 0.02573 0.00001 0.00009 -0.00035 52 2PX 0.00001 -0.00026 -0.00009 0.00008 0.00006 53 2PY 0.00004 -0.00088 0.00000 -0.00004 0.00003 54 2PZ 0.00002 -0.00010 -0.00006 0.00006 0.00002 55 3S -0.00051 0.01319 0.00114 -0.00003 0.00352 56 3PX 0.00012 -0.00035 0.00053 -0.00028 -0.00045 57 3PY -0.00009 -0.00038 0.00039 0.00072 -0.00031 58 3PZ 0.00001 -0.00015 0.00039 -0.00014 0.00007 59 4XX 0.00022 -0.00822 -0.00010 -0.00015 -0.00039 60 4YY 0.00016 -0.00830 -0.00050 -0.00003 -0.00038 61 4ZZ 0.00022 -0.00822 -0.00002 -0.00008 -0.00034 62 4XY -0.00001 0.00001 0.00016 -0.00009 -0.00017 63 4XZ -0.00002 -0.00004 -0.00020 -0.00031 -0.00038 64 4YZ 0.00000 0.00002 0.00020 -0.00004 -0.00013 65 7 C 1S 0.00001 0.00002 0.99303 0.00001 0.00000 66 2S 0.00024 0.00025 0.04864 -0.00058 -0.00001 67 2PX -0.00011 -0.00012 -0.00077 -0.00008 0.00000 68 2PY -0.00031 0.00029 0.00000 0.00000 -0.00008 69 2PZ -0.00014 -0.00015 -0.00067 -0.00010 0.00000 70 3S -0.00197 -0.00207 -0.01350 0.00274 0.00003 71 3PX 0.00029 0.00031 0.00060 -0.00136 -0.00001 72 3PY 0.00082 -0.00079 0.00000 0.00000 -0.00025 73 3PZ 0.00040 0.00042 -0.00001 -0.00099 -0.00001 74 4XX 0.00006 0.00006 -0.00875 0.00007 0.00000 75 4YY 0.00027 0.00028 -0.00875 0.00003 0.00000 76 4ZZ 0.00007 0.00007 -0.00878 0.00002 0.00000 77 4XY 0.00010 -0.00009 0.00000 0.00000 -0.00002 78 4XZ 0.00007 0.00007 0.00006 0.00025 0.00000 79 4YZ 0.00012 -0.00011 0.00000 0.00000 -0.00003 80 8 H 1S 0.00012 0.00013 -0.00018 -0.00007 0.00000 81 2S 0.00009 0.00010 0.00240 0.00015 0.00000 82 9 H 1S 0.00008 0.00008 -0.00007 -0.00013 0.00000 83 2S 0.00012 0.00012 0.00276 -0.00005 0.00000 84 10 C 1S 0.00001 -0.00002 0.00004 -0.00010 -0.00023 85 2S 0.00004 -0.00015 0.00012 -0.00040 -0.00085 86 2PX 0.00002 0.00002 0.00003 -0.00010 -0.00008 87 2PY 0.00000 0.00000 -0.00006 0.00008 0.00015 88 2PZ 0.00001 0.00001 0.00003 -0.00002 -0.00010 89 3S -0.00043 0.00106 -0.00080 0.00145 0.00370 90 3PX -0.00010 -0.00008 -0.00019 0.00090 0.00077 91 3PY 0.00024 -0.00043 0.00067 -0.00035 -0.00137 92 3PZ -0.00017 -0.00016 -0.00037 0.00000 -0.00002 93 4XX 0.00000 0.00003 0.00004 -0.00005 -0.00013 94 4YY 0.00000 -0.00002 0.00004 -0.00019 -0.00028 95 4ZZ 0.00001 -0.00001 0.00003 -0.00012 -0.00020 96 4XY 0.00001 0.00002 0.00002 -0.00007 -0.00010 97 4XZ -0.00001 0.00001 -0.00003 -0.00009 -0.00012 98 4YZ 0.00001 0.00000 0.00002 0.00003 0.00005 99 11 C 1S 0.00000 0.00002 -0.00002 -0.00008 -0.00004 100 2S -0.00003 0.00011 -0.00007 -0.00010 -0.00006 101 2PX 0.00000 0.00001 -0.00002 -0.00007 -0.00005 102 2PY -0.00001 -0.00001 0.00005 0.00001 0.00000 103 2PZ -0.00001 -0.00002 0.00001 0.00003 -0.00001 104 3S 0.00042 -0.00109 0.00019 0.00042 -0.00109 105 3PX 0.00018 -0.00043 0.00024 -0.00001 -0.00054 106 3PY -0.00025 0.00009 -0.00025 0.00017 0.00036 107 3PZ 0.00016 -0.00024 0.00019 -0.00006 -0.00056 108 4XX 0.00000 0.00001 -0.00001 -0.00006 -0.00003 109 4YY 0.00000 0.00002 -0.00003 -0.00006 -0.00005 110 4ZZ 0.00000 0.00004 -0.00003 -0.00007 -0.00004 111 4XY -0.00001 0.00000 -0.00001 0.00002 0.00001 112 4XZ 0.00000 -0.00002 0.00002 0.00000 0.00001 113 4YZ 0.00000 -0.00001 0.00000 0.00006 0.00006 114 12 C 1S 0.00002 0.00000 -0.00002 -0.00009 0.00004 115 2S 0.00011 -0.00002 -0.00007 -0.00010 0.00006 116 2PX 0.00001 0.00000 -0.00002 -0.00007 0.00005 117 2PY 0.00000 0.00001 -0.00005 -0.00001 0.00000 118 2PZ -0.00002 -0.00001 0.00001 0.00003 0.00001 119 3S -0.00111 0.00037 0.00019 0.00040 0.00111 120 3PX -0.00043 0.00016 0.00024 -0.00002 0.00054 121 3PY -0.00010 0.00025 0.00025 -0.00018 0.00035 122 3PZ -0.00024 0.00015 0.00019 -0.00007 0.00056 123 4XX 0.00001 0.00000 -0.00001 -0.00007 0.00003 124 4YY 0.00002 0.00000 -0.00003 -0.00006 0.00005 125 4ZZ 0.00004 0.00000 -0.00003 -0.00007 0.00004 126 4XY 0.00000 0.00001 0.00001 -0.00002 0.00001 127 4XZ -0.00002 0.00000 0.00002 0.00000 -0.00001 128 4YZ 0.00001 0.00000 0.00000 -0.00006 0.00006 129 13 C 1S -0.00002 0.00001 0.00004 -0.00011 0.00022 130 2S -0.00015 0.00003 0.00012 -0.00042 0.00084 131 2PX 0.00002 0.00002 0.00003 -0.00010 0.00008 132 2PY 0.00000 0.00000 0.00006 -0.00008 0.00015 133 2PZ 0.00001 0.00001 0.00003 -0.00003 0.00010 134 3S 0.00108 -0.00038 -0.00079 0.00151 -0.00367 135 3PX -0.00008 -0.00010 -0.00019 0.00091 -0.00075 136 3PY 0.00044 -0.00022 -0.00067 0.00038 -0.00136 137 3PZ -0.00015 -0.00018 -0.00037 0.00000 0.00002 138 4XX 0.00003 0.00000 0.00004 -0.00005 0.00013 139 4YY -0.00002 0.00000 0.00004 -0.00020 0.00028 140 4ZZ -0.00001 0.00001 0.00003 -0.00013 0.00020 141 4XY -0.00001 -0.00001 -0.00002 0.00007 -0.00010 142 4XZ 0.00001 -0.00001 -0.00003 -0.00009 0.00011 143 4YZ 0.00000 -0.00001 -0.00002 -0.00003 0.00005 144 14 H 1S 0.00000 -0.00001 -0.00002 -0.00006 -0.00005 145 2S -0.00005 0.00009 -0.00025 -0.00007 0.00000 146 15 H 1S 0.00001 0.00002 0.00003 0.00001 -0.00001 147 2S 0.00008 -0.00006 0.00012 -0.00020 -0.00028 148 16 H 1S 0.00002 0.00001 0.00003 0.00001 0.00002 149 2S -0.00006 0.00008 0.00012 -0.00020 0.00028 150 17 H 1S -0.00001 0.00000 -0.00002 -0.00006 0.00005 151 2S 0.00009 -0.00005 -0.00025 -0.00007 -0.00001 152 18 C 1S 0.00000 -0.00001 -0.00002 -0.00010 0.00014 153 2S -0.00002 -0.00006 -0.00005 -0.00012 0.00029 154 2PX 0.00002 -0.00002 -0.00006 -0.00013 0.00015 155 2PY 0.00000 -0.00001 -0.00004 -0.00004 -0.00001 156 2PZ -0.00003 0.00000 0.00000 0.00021 -0.00027 157 3S -0.00004 0.00049 0.00051 -0.00023 -0.00029 158 3PX 0.00011 0.00005 0.00001 0.00055 -0.00140 159 3PY -0.00019 0.00007 -0.00001 0.00020 -0.00084 160 3PZ 0.00039 -0.00025 -0.00041 -0.00027 0.00056 161 4XX 0.00002 -0.00002 -0.00003 -0.00006 0.00011 162 4YY -0.00001 -0.00001 -0.00002 -0.00010 0.00010 163 4ZZ -0.00002 -0.00002 0.00002 -0.00011 0.00016 164 4XY 0.00000 0.00000 -0.00002 -0.00001 -0.00005 165 4XZ -0.00003 0.00001 0.00003 0.00001 -0.00003 166 4YZ 0.00000 -0.00001 0.00001 0.00004 0.00003 167 19 H 1S 0.00009 -0.00003 -0.00007 -0.00005 0.00018 168 2S -0.00045 -0.00002 0.00011 -0.00027 0.00023 169 20 H 1S -0.00003 0.00000 0.00001 0.00005 -0.00013 170 2S -0.00011 0.00006 0.00012 0.00050 -0.00082 171 21 C 1S -0.00001 0.00000 -0.00002 -0.00010 -0.00014 172 2S -0.00006 -0.00002 -0.00005 -0.00012 -0.00029 173 2PX -0.00002 0.00002 -0.00006 -0.00013 -0.00015 174 2PY 0.00001 0.00000 0.00004 0.00004 -0.00001 175 2PZ 0.00000 -0.00003 0.00000 0.00020 0.00028 176 3S 0.00050 -0.00001 0.00051 -0.00024 0.00028 177 3PX 0.00005 0.00011 0.00002 0.00053 0.00141 178 3PY -0.00008 0.00018 0.00001 -0.00018 -0.00084 179 3PZ -0.00027 0.00037 -0.00042 -0.00026 -0.00057 180 4XX -0.00002 0.00002 -0.00003 -0.00006 -0.00011 181 4YY -0.00001 -0.00001 -0.00002 -0.00010 -0.00010 182 4ZZ -0.00001 -0.00002 0.00002 -0.00011 -0.00017 183 4XY 0.00000 0.00000 0.00002 0.00002 -0.00005 184 4XZ 0.00001 -0.00003 0.00003 0.00001 0.00003 185 4YZ 0.00001 0.00000 -0.00001 -0.00004 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-0.031233 22 H -0.000290 0.000258 -0.001798 -0.033814 0.003497 0.001072 23 H -0.000014 -0.000002 0.000088 -0.039431 -0.005873 0.001692 13 14 15 16 17 18 1 C -0.006315 -0.008921 0.000629 -0.000073 0.001096 -0.014397 2 H 0.001041 -0.000384 0.000299 0.000020 -0.000033 0.000285 3 C 0.109532 0.001103 -0.000075 0.000633 -0.008885 -0.004076 4 H -0.018579 -0.000034 0.000020 0.000297 -0.000376 0.000456 5 O -0.010786 -0.000011 0.000001 -0.000014 0.000523 -0.004502 6 O -0.000387 0.000524 -0.000014 0.000001 -0.000011 0.000317 7 C 0.000262 -0.000038 0.000000 0.000000 -0.000038 -0.000448 8 H -0.000074 0.000000 0.000000 0.000000 0.000000 0.000065 9 H 0.000712 0.000009 0.000000 0.000000 0.000009 0.000525 10 C -0.022709 0.361910 -0.052129 0.006078 0.000136 -0.033017 11 C -0.043972 -0.042418 0.367140 -0.051764 0.007378 -0.031227 12 C 0.553595 0.007381 -0.051738 0.367123 -0.042415 -0.023533 13 C 4.999126 0.000138 0.006076 -0.052125 0.361917 0.374515 14 H 0.000138 0.613636 -0.007993 -0.000145 -0.000004 0.005215 15 H 0.006076 -0.007993 0.624206 -0.007408 -0.000145 -0.000155 16 H -0.052125 -0.000145 -0.007408 0.624234 -0.007996 0.005699 17 H 0.361917 -0.000004 -0.000145 -0.007996 0.613632 -0.051205 18 C 0.374515 0.005215 -0.000155 0.005699 -0.051205 5.060544 19 H -0.033809 -0.000156 0.000017 -0.000199 -0.000665 0.352735 20 H -0.039441 -0.000112 -0.000001 -0.000050 -0.000656 0.375832 21 C -0.033030 -0.051194 0.005697 -0.000156 0.005215 0.333674 22 H 0.001393 -0.000667 -0.000199 0.000017 -0.000156 -0.027678 23 H 0.002378 -0.000657 -0.000050 -0.000001 -0.000112 -0.034052 19 20 21 22 23 1 C 0.000553 0.000341 -0.004164 -0.010484 0.002067 2 H -0.000050 0.000003 0.000466 0.000522 -0.000059 3 C -0.010526 0.002061 -0.014441 0.000554 0.000341 4 H 0.000522 -0.000059 0.000286 -0.000050 0.000003 5 O 0.013091 0.000029 0.000323 0.000123 -0.000028 6 O 0.000124 -0.000028 -0.004490 0.013062 0.000029 7 C -0.000292 -0.000014 -0.000444 -0.000290 -0.000014 8 H 0.000259 -0.000002 0.000065 0.000258 -0.000002 9 H -0.001805 0.000088 0.000520 -0.001798 0.000088 10 C 0.001384 0.002390 0.374443 -0.033814 -0.039431 11 C 0.001075 0.001684 -0.023505 0.003497 -0.005873 12 C 0.003488 -0.005855 -0.031233 0.001072 0.001692 13 C -0.033809 -0.039441 -0.033030 0.001393 0.002378 14 H -0.000156 -0.000112 -0.051194 -0.000667 -0.000657 15 H 0.000017 -0.000001 0.005697 -0.000199 -0.000050 16 H -0.000199 -0.000050 -0.000156 0.000017 -0.000001 17 H -0.000665 -0.000656 0.005215 -0.000156 -0.000112 18 C 0.352735 0.375832 0.333674 -0.027678 -0.034052 19 H 0.605961 -0.042583 -0.027668 -0.012410 0.004407 20 H -0.042583 0.602112 -0.034070 0.004403 -0.012448 21 C -0.027668 -0.034070 5.060597 0.352762 0.375813 22 H -0.012410 0.004403 0.352762 0.605916 -0.042558 23 H 0.004407 -0.012448 0.375813 -0.042558 0.602083 Mulliken charges: 1 1 C 0.074695 2 H 0.168140 3 C 0.074862 4 H 0.168187 5 O -0.473899 6 O -0.474034 7 C 0.199166 8 H 0.150518 9 H 0.140572 10 C -0.149487 11 C -0.110664 12 C -0.110649 13 C -0.149457 14 H 0.122817 15 H 0.115821 16 H 0.115830 17 H 0.122792 18 C -0.285573 19 H 0.146546 20 H 0.146373 21 C -0.285465 22 H 0.146524 23 H 0.146384 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.242835 3 C 0.243049 5 O -0.473899 6 O -0.474034 7 C 0.490256 10 C -0.026670 11 C 0.005157 12 C 0.005182 13 C -0.026665 18 C 0.007346 21 C 0.007442 Electronic spatial extent (au): = 1462.9114 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2915 Y= -0.0009 Z= -0.2506 Tot= 0.3844 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0607 YY= -66.2576 ZZ= -61.0978 XY= -0.0028 XZ= 2.5913 YZ= -0.0039 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5887 YY= -1.7856 ZZ= 3.3743 XY= -0.0028 XZ= 2.5913 YZ= -0.0039 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3376 YYY= 0.0088 ZZZ= -4.5878 XYY= -4.5856 XXY= -0.0138 XXZ= 2.3230 XZZ= 4.2933 YZZ= -0.0049 YYZ= -4.6297 XYZ= -0.0098 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3963 YYYY= -454.0224 ZZZZ= -400.8084 XXXY= -0.0326 XXXZ= 25.2353 YYYX= 0.0022 YYYZ= -0.0028 ZZZX= -1.4160 ZZZY= 0.0201 XXYY= -270.3161 XXZZ= -230.4641 YYZZ= -137.0173 XXYZ= -0.0201 YYXZ= 2.4748 ZZXY= 0.0054 N-N= 6.505289998614D+02 E-N=-2.466026605939D+03 KE= 4.958566963751D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176874 29.026248 2 O -19.176791 29.026255 3 O -10.292298 15.888379 4 O -10.238598 15.880971 5 O -10.238016 15.892083 6 O -10.186445 15.888591 7 O -10.186401 15.885923 8 O -10.180368 15.882765 9 O -10.180191 15.889177 10 O -10.169362 15.876098 11 O -10.168859 15.885779 12 O -1.107166 2.296514 13 O -1.013194 2.785726 14 O -0.829083 1.400527 15 O -0.765909 1.721694 16 O -0.733693 1.473748 17 O -0.728676 1.513930 18 O -0.643758 1.895225 19 O -0.614530 1.756574 20 O -0.603985 1.457174 21 O -0.584674 1.408520 22 O -0.532371 1.336106 23 O -0.511528 1.178853 24 O -0.494177 0.996014 25 O -0.470195 1.352498 26 O -0.446715 1.573900 27 O -0.443552 1.142370 28 O -0.441057 1.574335 29 O -0.405579 1.357448 30 O -0.397902 1.212972 31 O -0.389632 1.719237 32 O -0.384145 1.292249 33 O -0.373276 1.574759 34 O -0.355256 2.367217 35 O -0.348812 1.413609 36 O -0.328582 1.796803 37 O -0.319425 1.469985 38 O -0.317077 1.391314 39 O -0.286256 1.368488 40 O -0.198003 1.279581 41 O -0.185595 1.798709 42 V -0.006984 1.479552 43 V 0.010187 1.673681 44 V 0.083777 0.939948 45 V 0.112321 0.984371 46 V 0.119130 1.770338 47 V 0.122480 1.842268 48 V 0.123162 1.000566 49 V 0.135171 1.073485 50 V 0.144248 1.535403 51 V 0.145258 1.041244 52 V 0.163938 1.653302 53 V 0.171446 1.388482 54 V 0.177646 1.367718 55 V 0.192701 1.270983 56 V 0.197764 2.353168 57 V 0.203003 1.219662 58 V 0.228846 1.314908 59 V 0.236118 1.143504 60 V 0.242708 1.412226 61 V 0.249120 1.439820 62 V 0.304392 1.683466 63 V 0.313626 1.479590 64 V 0.326620 1.752156 65 V 0.370134 2.525741 66 V 0.432160 1.929596 67 V 0.473977 1.814286 68 V 0.477968 1.842631 69 V 0.491398 1.615940 70 V 0.508290 2.036173 71 V 0.523166 2.095733 72 V 0.546525 2.522300 73 V 0.547875 1.756223 74 V 0.548670 2.108262 75 V 0.568901 2.371437 76 V 0.579349 2.171829 77 V 0.607435 2.323777 78 V 0.613357 1.950970 79 V 0.618231 1.942511 80 V 0.636311 2.358934 81 V 0.663093 2.521653 82 V 0.678634 2.531996 83 V 0.712836 2.399544 84 V 0.722932 2.418545 85 V 0.740945 2.512553 86 V 0.751906 2.579641 87 V 0.775356 2.174176 88 V 0.795757 2.393665 89 V 0.798768 2.614788 90 V 0.810679 2.533389 91 V 0.828476 2.500818 92 V 0.842048 2.285597 93 V 0.854433 2.766088 94 V 0.864511 2.706375 95 V 0.880609 2.597147 96 V 0.884456 2.489888 97 V 0.885201 2.710124 98 V 0.887091 2.868273 99 V 0.898058 2.577303 100 V 0.913820 2.700630 101 V 0.937170 2.656058 102 V 0.940292 2.589341 103 V 0.951223 2.714887 104 V 1.007940 2.256274 105 V 1.014400 2.335833 106 V 1.022972 2.836227 107 V 1.027216 2.465413 108 V 1.092065 3.076143 109 V 1.099190 2.654720 110 V 1.114149 2.823009 111 V 1.149197 2.615992 112 V 1.151830 2.999903 113 V 1.189420 2.470839 114 V 1.204055 2.548075 115 V 1.251288 2.394804 116 V 1.264412 2.522652 117 V 1.367265 2.620224 118 V 1.370429 2.851718 119 V 1.398330 2.557532 120 V 1.427118 2.655574 121 V 1.432157 2.569741 122 V 1.438582 2.643543 123 V 1.475733 2.604509 124 V 1.492050 2.727396 125 V 1.526430 2.731792 126 V 1.585293 2.729148 127 V 1.639978 2.848185 128 V 1.661071 2.867781 129 V 1.720431 2.847724 130 V 1.723418 2.956010 131 V 1.758449 2.890026 132 V 1.770892 3.084059 133 V 1.794195 3.089677 134 V 1.860004 3.080331 135 V 1.877766 3.223109 136 V 1.885335 3.369049 137 V 1.908418 3.243842 138 V 1.935594 3.247679 139 V 1.958248 3.419634 140 V 1.976510 3.549565 141 V 1.978369 3.699651 142 V 1.981026 3.551207 143 V 2.000548 3.502618 144 V 2.019374 3.666183 145 V 2.041560 3.521423 146 V 2.088885 3.490908 147 V 2.120238 3.689724 148 V 2.140800 3.517727 149 V 2.160261 3.640863 150 V 2.230083 3.505895 151 V 2.254873 3.549589 152 V 2.262043 3.557656 153 V 2.279842 3.600132 154 V 2.291950 3.680096 155 V 2.309565 3.817514 156 V 2.318537 3.601925 157 V 2.371176 3.779124 158 V 2.401507 3.844962 159 V 2.434365 3.875146 160 V 2.448093 3.771408 161 V 2.451442 3.854181 162 V 2.484074 3.927507 163 V 2.522285 3.909407 164 V 2.545393 4.007176 165 V 2.598895 4.362563 166 V 2.627399 4.427840 167 V 2.645173 4.262165 168 V 2.675695 4.223217 169 V 2.692957 4.304557 170 V 2.694420 4.369005 171 V 2.736156 4.291627 172 V 2.765949 4.303105 173 V 2.803872 4.577587 174 V 2.866859 4.485898 175 V 2.879928 4.651869 176 V 2.944565 4.768113 177 V 3.105783 4.916602 178 V 3.131185 4.838722 179 V 4.006250 10.862553 180 V 4.105739 10.794549 181 V 4.127668 10.147715 182 V 4.252015 10.394798 183 V 4.268095 10.250046 184 V 4.362049 10.479289 185 V 4.370185 10.258826 186 V 4.448558 10.340490 187 V 4.489352 10.367762 188 V 4.649643 10.705338 189 V 4.874500 11.552504 Total kinetic energy from orbitals= 4.958566963751D+02 1\1\GINC-CX1-1-10-1\FTS\RB3LYP\6-31G(d)\C9H12O2\SCAN-USER-1\01-Dec-201 6\0\\# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity g fprint integral=grid=ultrafine pop=full\\NOV 30 HLY EX2 EXO TS OPT 631 G\\0,1\C,0.7395956827,0.6952051076,-0.9977343215\H,0.4602561683,1.3454 283011,-1.8099832644\C,0.7400594458,-0.6940115062,-0.9987652622\H,0.45 94863547,-1.3437863492,-1.8108763836\O,1.8231586875,-1.1477866226,-0.2 498886981\O,1.8231724818,1.1480789738,-0.2485611385\C,2.4317411725,-0. 0001467593,0.3346477744\H,3.5084127136,-0.0000875707,0.1192572867\H,2. 2646745212,-0.0008505108,1.4205300953\C,-1.175334381,1.3643679806,0.11 68011757\C,-2.1181743086,0.7044556224,-0.6567784209\C,-2.1185928757,-0 .7032997626,-0.6573228202\C,-1.1768311014,-1.3646825096,0.1160723789\H ,-1.0729157845,2.4445868803,0.0234184306\H,-2.6835639597,1.2454457679, -1.4131151547\H,-2.6843225751,-1.2433313761,-1.4141086237\H,-1.0746752 204,-2.4447989636,0.0213203041\C,-0.7294257708,-0.7799329863,1.4402074 059\H,0.2536052785,-1.1845908646,1.7050763849\H,-1.4184606954,-1.14303 64191,2.2154245533\C,-0.7293027941,0.7782446804,1.4409051192\H,0.25351 1772,1.1824691269,1.7071324015\H,-1.419147812,1.1407827597,2.215640777 1\\Version=ES64L-G09RevD.01\State=1-A\HF=-500.4886689\RMSD=3.440e-09\R MSF=1.298e-05\Dipole=0.1112812,-0.0003688,-0.1024255\Quadrupole=-1.046 4153,-1.3275393,2.3739546,-0.0015295,2.0470681,-0.0014305\PG=C01 [X(C9 H12O2)]\\@ TIME GOES, YOU SAY? AH NO! ALAS, TIME STAYS, WE GO. -- A. DOBSON (1840-1921) Job cpu time: 0 days 1 hours 1 minutes 21.3 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Thu Dec 1 00:12:01 2016. 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" ------------------------------ NOV 30 HLY EX2 EXO TS OPT 631G ------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.7395956827,0.6952051076,-0.9977343215 H,0,0.4602561683,1.3454283011,-1.8099832644 C,0,0.7400594458,-0.6940115062,-0.9987652622 H,0,0.4594863547,-1.3437863492,-1.8108763836 O,0,1.8231586875,-1.1477866226,-0.2498886981 O,0,1.8231724818,1.1480789738,-0.2485611385 C,0,2.4317411725,-0.0001467593,0.3346477744 H,0,3.5084127136,-0.0000875707,0.1192572867 H,0,2.2646745212,-0.0008505108,1.4205300953 C,0,-1.175334381,1.3643679806,0.1168011757 C,0,-2.1181743086,0.7044556224,-0.6567784209 C,0,-2.1185928757,-0.7032997626,-0.6573228202 C,0,-1.1768311014,-1.3646825096,0.1160723789 H,0,-1.0729157845,2.4445868803,0.0234184306 H,0,-2.6835639597,1.2454457679,-1.4131151547 H,0,-2.6843225751,-1.2433313761,-1.4141086237 H,0,-1.0746752204,-2.4447989636,0.0213203041 C,0,-0.7294257708,-0.7799329863,1.4402074059 H,0,0.2536052785,-1.1845908646,1.7050763849 H,0,-1.4184606954,-1.1430364191,2.2154245533 C,0,-0.7293027941,0.7782446804,1.4409051192 H,0,0.253511772,1.1824691269,1.7071324015 H,0,-1.419147812,1.1407827597,2.2156407771 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0773 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3892 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.393 calculate D2E/DX2 analytically ! ! R4 R(1,10) 2.3145 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.0772 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.3928 calculate D2E/DX2 analytically ! ! R7 R(3,13) 2.3167 calculate D2E/DX2 analytically ! ! R8 R(5,7) 1.4245 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.4244 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.098 calculate D2E/DX2 analytically ! ! R11 R(7,9) 1.0987 calculate D2E/DX2 analytically ! ! R12 R(9,19) 2.3509 calculate D2E/DX2 analytically ! ! R13 R(9,22) 2.351 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.3867 calculate D2E/DX2 analytically ! ! R15 R(10,14) 1.0891 calculate D2E/DX2 analytically ! ! R16 R(10,21) 1.5152 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.4078 calculate D2E/DX2 analytically ! ! R18 R(11,15) 1.0883 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.3865 calculate D2E/DX2 analytically ! ! R20 R(12,16) 1.0883 calculate D2E/DX2 analytically ! ! R21 R(13,17) 1.0891 calculate D2E/DX2 analytically ! ! R22 R(13,18) 1.5151 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.0956 calculate D2E/DX2 analytically ! ! R24 R(18,20) 1.0989 calculate D2E/DX2 analytically ! ! R25 R(18,21) 1.5582 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.0955 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.0989 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 127.0919 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 114.2655 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 88.5122 calculate D2E/DX2 analytically ! ! A4 A(3,1,6) 108.9803 calculate D2E/DX2 analytically ! ! A5 A(3,1,10) 106.843 calculate D2E/DX2 analytically ! ! A6 A(6,1,10) 106.8941 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 127.1321 calculate D2E/DX2 analytically ! ! A8 A(1,3,5) 109.0059 calculate D2E/DX2 analytically ! ! A9 A(1,3,13) 106.7897 calculate D2E/DX2 analytically ! ! A10 A(4,3,5) 114.2911 calculate D2E/DX2 analytically ! ! A11 A(4,3,13) 88.4331 calculate D2E/DX2 analytically ! ! A12 A(5,3,13) 106.881 calculate D2E/DX2 analytically ! ! A13 A(3,5,7) 106.8814 calculate D2E/DX2 analytically ! ! A14 A(1,6,7) 106.8861 calculate D2E/DX2 analytically ! ! A15 A(5,7,6) 107.3917 calculate D2E/DX2 analytically ! ! A16 A(5,7,8) 109.7842 calculate D2E/DX2 analytically ! ! A17 A(5,7,9) 109.8828 calculate D2E/DX2 analytically ! ! A18 A(6,7,8) 109.7906 calculate D2E/DX2 analytically ! ! A19 A(6,7,9) 109.8908 calculate D2E/DX2 analytically ! ! A20 A(8,7,9) 110.0594 calculate D2E/DX2 analytically ! ! A21 A(7,9,19) 104.4797 calculate D2E/DX2 analytically ! ! A22 A(7,9,22) 104.4923 calculate D2E/DX2 analytically ! ! A23 A(19,9,22) 60.4544 calculate D2E/DX2 analytically ! ! A24 A(1,10,11) 98.9934 calculate D2E/DX2 analytically ! ! A25 A(1,10,14) 99.6524 calculate D2E/DX2 analytically ! ! A26 A(1,10,21) 93.7511 calculate D2E/DX2 analytically ! ! A27 A(11,10,14) 119.2181 calculate D2E/DX2 analytically ! ! A28 A(11,10,21) 120.2373 calculate D2E/DX2 analytically ! ! A29 A(14,10,21) 115.5272 calculate D2E/DX2 analytically ! ! A30 A(10,11,12) 118.445 calculate D2E/DX2 analytically ! ! A31 A(10,11,15) 120.2898 calculate D2E/DX2 analytically ! ! A32 A(12,11,15) 119.7804 calculate D2E/DX2 analytically ! ! A33 A(11,12,13) 118.4627 calculate D2E/DX2 analytically ! ! A34 A(11,12,16) 119.7777 calculate D2E/DX2 analytically ! ! A35 A(13,12,16) 120.282 calculate D2E/DX2 analytically ! ! A36 A(3,13,12) 98.9454 calculate D2E/DX2 analytically ! ! A37 A(3,13,17) 99.6503 calculate D2E/DX2 analytically ! ! A38 A(3,13,18) 93.6982 calculate D2E/DX2 analytically ! ! A39 A(12,13,17) 119.2267 calculate D2E/DX2 analytically ! ! A40 A(12,13,18) 120.2629 calculate D2E/DX2 analytically ! ! A41 A(17,13,18) 115.5388 calculate D2E/DX2 analytically ! ! A42 A(13,18,19) 109.4942 calculate D2E/DX2 analytically ! ! A43 A(13,18,20) 107.6893 calculate D2E/DX2 analytically ! ! A44 A(13,18,21) 112.7288 calculate D2E/DX2 analytically ! ! A45 A(19,18,20) 105.6654 calculate D2E/DX2 analytically ! ! A46 A(19,18,21) 111.6652 calculate D2E/DX2 analytically ! ! A47 A(20,18,21) 109.2784 calculate D2E/DX2 analytically ! ! A48 A(9,19,18) 123.5277 calculate D2E/DX2 analytically ! ! A49 A(10,21,18) 112.7321 calculate D2E/DX2 analytically ! ! A50 A(10,21,22) 109.4949 calculate D2E/DX2 analytically ! ! A51 A(10,21,23) 107.6796 calculate D2E/DX2 analytically ! ! A52 A(18,21,22) 111.6634 calculate D2E/DX2 analytically ! ! A53 A(18,21,23) 109.2798 calculate D2E/DX2 analytically ! ! A54 A(22,21,23) 105.6714 calculate D2E/DX2 analytically ! ! A55 A(9,22,21) 123.5108 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.1291 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 143.631 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,13) -101.2355 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) -143.7273 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 0.0328 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,13) 115.1663 calculate D2E/DX2 analytically ! ! D7 D(10,1,3,4) 101.1087 calculate D2E/DX2 analytically ! ! D8 D(10,1,3,5) -115.1312 calculate D2E/DX2 analytically ! ! D9 D(10,1,3,13) 0.0023 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,7) -154.3929 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,7) -5.6747 calculate D2E/DX2 analytically ! ! D12 D(10,1,6,7) 109.4563 calculate D2E/DX2 analytically ! ! D13 D(2,1,10,11) 71.969 calculate D2E/DX2 analytically ! ! D14 D(2,1,10,14) -49.9166 calculate D2E/DX2 analytically ! ! D15 D(2,1,10,21) -166.6101 calculate D2E/DX2 analytically ! ! D16 D(3,1,10,11) -56.5282 calculate D2E/DX2 analytically ! ! D17 D(3,1,10,14) -178.4138 calculate D2E/DX2 analytically ! ! D18 D(3,1,10,21) 64.8927 calculate D2E/DX2 analytically ! ! D19 D(6,1,10,11) -173.0855 calculate D2E/DX2 analytically ! ! D20 D(6,1,10,14) 65.029 calculate D2E/DX2 analytically ! ! D21 D(6,1,10,21) -51.6646 calculate D2E/DX2 analytically ! ! D22 D(1,3,5,7) 5.6223 calculate D2E/DX2 analytically ! ! D23 D(4,3,5,7) 154.4854 calculate D2E/DX2 analytically ! ! D24 D(13,3,5,7) -109.4523 calculate D2E/DX2 analytically ! ! D25 D(1,3,13,12) 56.5181 calculate D2E/DX2 analytically ! ! D26 D(1,3,13,17) 178.3979 calculate D2E/DX2 analytically ! ! D27 D(1,3,13,18) -64.9089 calculate D2E/DX2 analytically ! ! D28 D(4,3,13,12) -71.982 calculate D2E/DX2 analytically ! ! D29 D(4,3,13,17) 49.8977 calculate D2E/DX2 analytically ! ! D30 D(4,3,13,18) 166.591 calculate D2E/DX2 analytically ! ! D31 D(5,3,13,12) 173.0724 calculate D2E/DX2 analytically ! ! D32 D(5,3,13,17) -65.0478 calculate D2E/DX2 analytically ! ! D33 D(5,3,13,18) 51.6454 calculate D2E/DX2 analytically ! ! D34 D(3,5,7,6) -9.0337 calculate D2E/DX2 analytically ! ! D35 D(3,5,7,8) -128.3564 calculate D2E/DX2 analytically ! ! D36 D(3,5,7,9) 110.4651 calculate D2E/DX2 analytically ! ! D37 D(1,6,7,5) 9.0537 calculate D2E/DX2 analytically ! ! D38 D(1,6,7,8) 128.3724 calculate D2E/DX2 analytically ! ! D39 D(1,6,7,9) -110.4399 calculate D2E/DX2 analytically ! ! D40 D(5,7,9,19) -27.6522 calculate D2E/DX2 analytically ! ! D41 D(5,7,9,22) -90.3114 calculate D2E/DX2 analytically ! ! D42 D(6,7,9,19) 90.3085 calculate D2E/DX2 analytically ! ! D43 D(6,7,9,22) 27.6493 calculate D2E/DX2 analytically ! ! D44 D(8,7,9,19) -148.6653 calculate D2E/DX2 analytically ! ! D45 D(8,7,9,22) 148.6755 calculate D2E/DX2 analytically ! ! D46 D(7,9,19,18) -72.6384 calculate D2E/DX2 analytically ! ! D47 D(22,9,19,18) 26.03 calculate D2E/DX2 analytically ! ! D48 D(7,9,22,21) 72.5783 calculate D2E/DX2 analytically ! ! D49 D(19,9,22,21) -26.0687 calculate D2E/DX2 analytically ! ! D50 D(1,10,11,12) 65.2556 calculate D2E/DX2 analytically ! ! D51 D(1,10,11,15) -100.816 calculate D2E/DX2 analytically ! ! D52 D(14,10,11,12) 171.6961 calculate D2E/DX2 analytically ! ! D53 D(14,10,11,15) 5.6246 calculate D2E/DX2 analytically ! ! D54 D(21,10,11,12) -34.4694 calculate D2E/DX2 analytically ! ! D55 D(21,10,11,15) 159.4591 calculate D2E/DX2 analytically ! ! D56 D(1,10,21,18) -70.0151 calculate D2E/DX2 analytically ! ! D57 D(1,10,21,22) 54.938 calculate D2E/DX2 analytically ! ! D58 D(1,10,21,23) 169.3689 calculate D2E/DX2 analytically ! ! D59 D(11,10,21,18) 32.667 calculate D2E/DX2 analytically ! ! D60 D(11,10,21,22) 157.6201 calculate D2E/DX2 analytically ! ! D61 D(11,10,21,23) -87.949 calculate D2E/DX2 analytically ! ! D62 D(14,10,21,18) -172.5784 calculate D2E/DX2 analytically ! ! D63 D(14,10,21,22) -47.6252 calculate D2E/DX2 analytically ! ! D64 D(14,10,21,23) 66.8056 calculate D2E/DX2 analytically ! ! D65 D(10,11,12,13) 0.0323 calculate D2E/DX2 analytically ! ! D66 D(10,11,12,16) -166.1442 calculate D2E/DX2 analytically ! ! D67 D(15,11,12,13) 166.1767 calculate D2E/DX2 analytically ! ! D68 D(15,11,12,16) 0.0002 calculate D2E/DX2 analytically ! ! D69 D(11,12,13,3) -65.2442 calculate D2E/DX2 analytically ! ! D70 D(11,12,13,17) -171.6549 calculate D2E/DX2 analytically ! ! D71 D(11,12,13,18) 34.3949 calculate D2E/DX2 analytically ! ! D72 D(16,12,13,3) 100.8604 calculate D2E/DX2 analytically ! ! D73 D(16,12,13,17) -5.5503 calculate D2E/DX2 analytically ! ! D74 D(16,12,13,18) -159.5005 calculate D2E/DX2 analytically ! ! D75 D(3,13,18,19) -54.9169 calculate D2E/DX2 analytically ! ! D76 D(3,13,18,20) -169.3455 calculate D2E/DX2 analytically ! ! D77 D(3,13,18,21) 70.0357 calculate D2E/DX2 analytically ! ! D78 D(12,13,18,19) -157.5153 calculate D2E/DX2 analytically ! ! D79 D(12,13,18,20) 88.0561 calculate D2E/DX2 analytically ! ! D80 D(12,13,18,21) -32.5626 calculate D2E/DX2 analytically ! ! D81 D(17,13,18,19) 47.6193 calculate D2E/DX2 analytically ! ! D82 D(17,13,18,20) -66.8093 calculate D2E/DX2 analytically ! ! D83 D(17,13,18,21) 172.572 calculate D2E/DX2 analytically ! ! D84 D(13,18,19,9) 101.5136 calculate D2E/DX2 analytically ! ! D85 D(20,18,19,9) -142.7619 calculate D2E/DX2 analytically ! ! D86 D(21,18,19,9) -24.0529 calculate D2E/DX2 analytically ! ! D87 D(13,18,21,10) -0.0562 calculate D2E/DX2 analytically ! ! D88 D(13,18,21,22) -123.8183 calculate D2E/DX2 analytically ! ! D89 D(13,18,21,23) 119.6392 calculate D2E/DX2 analytically ! ! D90 D(19,18,21,10) 123.7038 calculate D2E/DX2 analytically ! ! D91 D(19,18,21,22) -0.0582 calculate D2E/DX2 analytically ! ! D92 D(19,18,21,23) -116.6008 calculate D2E/DX2 analytically ! ! D93 D(20,18,21,10) -119.7608 calculate D2E/DX2 analytically ! ! D94 D(20,18,21,22) 116.4771 calculate D2E/DX2 analytically ! ! D95 D(20,18,21,23) -0.0654 calculate D2E/DX2 analytically ! ! D96 D(10,21,22,9) -101.4295 calculate D2E/DX2 analytically ! ! D97 D(18,21,22,9) 24.1405 calculate D2E/DX2 analytically ! ! D98 D(23,21,22,9) 142.8539 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.739596 0.695205 -0.997734 2 1 0 0.460256 1.345428 -1.809983 3 6 0 0.740059 -0.694012 -0.998765 4 1 0 0.459486 -1.343786 -1.810876 5 8 0 1.823159 -1.147787 -0.249889 6 8 0 1.823172 1.148079 -0.248561 7 6 0 2.431741 -0.000147 0.334648 8 1 0 3.508413 -0.000088 0.119257 9 1 0 2.264675 -0.000851 1.420530 10 6 0 -1.175334 1.364368 0.116801 11 6 0 -2.118174 0.704456 -0.656778 12 6 0 -2.118593 -0.703300 -0.657323 13 6 0 -1.176831 -1.364683 0.116072 14 1 0 -1.072916 2.444587 0.023418 15 1 0 -2.683564 1.245446 -1.413115 16 1 0 -2.684323 -1.243331 -1.414109 17 1 0 -1.074675 -2.444799 0.021320 18 6 0 -0.729426 -0.779933 1.440207 19 1 0 0.253605 -1.184591 1.705076 20 1 0 -1.418461 -1.143036 2.215425 21 6 0 -0.729303 0.778245 1.440905 22 1 0 0.253512 1.182469 1.707132 23 1 0 -1.419148 1.140783 2.215641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077297 0.000000 3 C 1.389217 2.212618 0.000000 4 H 2.212950 2.689215 1.077243 0.000000 5 O 2.264950 3.241530 1.392778 2.081994 0.000000 6 O 1.393016 2.081953 2.264782 3.241892 2.295866 7 C 2.263208 3.208858 2.263013 3.209117 1.424476 8 H 3.065526 3.850148 3.065173 3.850571 2.072091 9 H 2.942509 3.937589 2.942433 3.937533 2.073812 10 C 2.314503 2.527452 3.024921 3.704414 3.928911 11 C 2.878052 2.896382 3.200338 3.488778 4.373839 12 C 3.200147 3.489466 2.878986 2.896101 3.987603 13 C 3.025953 3.706001 2.316707 2.528063 3.030002 14 H 2.718140 2.630614 3.765971 4.479360 4.622455 15 H 3.491895 3.170348 3.956561 4.091589 5.233661 16 H 3.956578 4.092282 3.492944 3.170339 4.656385 17 H 3.766919 4.480570 2.720127 2.631126 3.186414 18 C 3.205872 4.061557 2.848747 3.507277 3.083412 19 H 3.327913 4.335821 2.790711 3.525571 2.507337 20 H 4.284942 5.091752 3.897672 4.447256 4.072578 21 C 2.848073 3.507852 3.206019 4.060827 3.617104 22 H 2.791059 3.526954 3.328632 4.335986 3.424006 23 H 3.896728 4.447436 4.284980 5.090696 4.672145 6 7 8 9 10 6 O 0.000000 7 C 1.424398 0.000000 8 H 2.072103 1.098005 0.000000 9 H 2.073844 1.098659 1.800054 0.000000 10 C 3.028418 3.862687 4.878446 3.923926 0.000000 11 C 3.987187 4.709684 5.723381 4.901228 1.386671 12 C 4.374037 4.709986 5.723703 4.901422 2.400886 13 C 3.930261 3.864133 4.879922 3.924998 2.729051 14 H 3.184687 4.284414 5.193668 4.367104 1.089074 15 H 4.655786 5.547299 6.499238 5.836768 2.151637 16 H 5.234010 5.547771 6.499757 5.837080 3.379471 17 H 4.623757 4.285960 5.195277 4.368287 3.811693 18 C 3.617309 3.438503 4.506922 3.093864 2.558958 19 H 3.423681 2.832889 3.809415 2.350874 3.325910 20 H 4.672111 4.434814 5.474882 3.937249 3.278781 21 C 3.083213 3.438299 4.506749 3.093753 1.515169 22 H 2.507938 2.833192 3.809746 2.350992 2.145657 23 H 4.072467 4.434997 5.475149 3.937775 2.124750 11 12 13 14 15 11 C 0.000000 12 C 1.407756 0.000000 13 C 2.400991 1.386536 0.000000 14 H 2.140862 3.386154 3.811813 0.000000 15 H 1.088293 2.165184 3.379560 2.468958 0.000000 16 H 2.165167 1.088306 2.151444 4.273623 2.488777 17 H 3.386224 2.140827 1.089066 4.889387 4.273644 18 C 2.920511 2.517000 1.515070 3.538758 4.007776 19 H 3.843461 3.382291 2.145580 4.214091 4.924953 20 H 3.486026 2.989353 2.124804 4.218452 4.524559 21 C 2.516880 2.920216 2.558828 2.214506 3.490393 22 H 3.382524 3.843651 3.326460 2.487417 4.285595 23 H 2.988279 3.484793 3.277844 2.574028 3.844161 16 17 18 19 20 16 H 0.000000 17 H 2.468794 0.000000 18 C 3.490484 2.214547 0.000000 19 H 4.285345 2.487466 1.095561 0.000000 20 H 3.845254 2.574270 1.098897 1.748710 0.000000 21 C 4.007490 3.538716 1.558178 2.211022 2.183149 22 H 4.925193 4.214631 2.210981 2.367061 2.908922 23 H 4.523245 4.217831 2.183154 2.909663 2.283819 21 22 23 21 C 0.000000 22 H 1.095536 0.000000 23 H 1.098879 1.748745 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 0.758372 0.695375 -0.970198 2 1 0 0.506801 1.345877 -1.791250 3 6 0 0.758687 -0.693842 -0.971629 4 1 0 0.505708 -1.343337 -1.792976 5 8 0 1.815729 -1.147991 -0.186618 6 8 0 1.816000 1.147874 -0.184602 7 6 0 2.404306 -0.000610 0.418549 8 1 0 3.487658 -0.000640 0.239765 9 1 0 2.200540 -0.001611 1.498146 10 6 0 -1.193137 1.364480 0.079011 11 6 0 -2.109309 0.704930 -0.726270 12 6 0 -2.109895 -0.702826 -0.727250 13 6 0 -1.194967 -1.364570 0.077414 14 1 0 -1.087470 2.444712 -0.010523 15 1 0 -2.648675 1.246223 -1.501168 16 1 0 -2.649727 -1.242553 -1.502933 17 1 0 -1.089801 -2.444673 -0.014146 18 6 0 -0.792610 -0.780275 1.416124 19 1 0 0.180828 -1.185150 1.714029 20 1 0 -1.507565 -1.143510 2.167439 21 6 0 -0.792305 0.777902 1.417293 22 1 0 0.180977 1.181909 1.716791 23 1 0 -1.507958 1.140309 2.168317 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100694 1.0127104 0.9486515 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.433114588534 1.314067737381 -1.833407719952 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 1.433114588534 1.314067737381 -1.833407719952 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 1.433114588534 1.314067737381 -1.833407719952 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.433114588534 1.314067737381 -1.833407719952 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 0.957715190750 2.543339464411 -3.384972736369 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 0.957715190750 2.543339464411 -3.384972736369 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 1.433710873675 -1.311170610138 -1.836112409202 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 8 SP 3 bf 19 - 22 1.433710873675 -1.311170610138 -1.836112409202 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 9 SP 1 bf 23 - 26 1.433710873675 -1.311170610138 -1.836112409202 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 1.433710873675 -1.311170610138 -1.836112409202 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 0.955649452050 -2.538538760016 -3.388232866149 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 0.955649452050 -2.538538760016 -3.388232866149 0.1612777588D+00 0.1000000000D+01 Atom O5 Shell 13 S 6 bf 35 - 35 3.431230594298 -2.169389212687 -0.352656499244 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 O5 Shell 14 SP 3 bf 36 - 39 3.431230594298 -2.169389212687 -0.352656499244 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 O5 Shell 15 SP 1 bf 40 - 43 3.431230594298 -2.169389212687 -0.352656499244 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O5 Shell 16 D 1 bf 44 - 49 3.431230594298 -2.169389212687 -0.352656499244 0.8000000000D+00 0.1000000000D+01 Atom O6 Shell 17 S 6 bf 50 - 50 3.431742807600 2.169167025227 -0.348847200094 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 O6 Shell 18 SP 3 bf 51 - 54 3.431742807600 2.169167025227 -0.348847200094 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 O6 Shell 19 SP 1 bf 55 - 58 3.431742807600 2.169167025227 -0.348847200094 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O6 Shell 20 D 1 bf 59 - 64 3.431742807600 2.169167025227 -0.348847200094 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 4.543480168020 -0.001153447869 0.790942788736 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 4.543480168020 -0.001153447869 0.790942788736 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 4.543480168020 -0.001153447869 0.790942788736 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 4.543480168020 -0.001153447869 0.790942788736 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 6.590718255920 -0.001209793478 0.453090159891 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 6.590718255920 -0.001209793478 0.453090159891 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 4.158418586179 -0.003044491102 2.831086315315 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 4.158418586179 -0.003044491102 2.831086315315 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 -2.254701470987 2.578493255629 0.149309890828 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 C10 Shell 30 SP 3 bf 85 - 88 -2.254701470987 2.578493255629 0.149309890828 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 C10 Shell 31 SP 1 bf 89 - 92 -2.254701470987 2.578493255629 0.149309890828 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 -2.254701470987 2.578493255629 0.149309890828 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 -3.986016961860 1.332123862807 -1.372451096066 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 C11 Shell 34 SP 3 bf 100 - 103 -3.986016961860 1.332123862807 -1.372451096066 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 C11 Shell 35 SP 1 bf 104 - 107 -3.986016961860 1.332123862807 -1.372451096066 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 -3.986016961860 1.332123862807 -1.372451096066 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 37 S 6 bf 114 - 114 -3.987122848524 -1.328147718388 -1.374303888039 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 C12 Shell 38 SP 3 bf 115 - 118 -3.987122848524 -1.328147718388 -1.374303888039 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 C12 Shell 39 SP 1 bf 119 - 122 -3.987122848524 -1.328147718388 -1.374303888039 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 40 D 1 bf 123 - 128 -3.987122848524 -1.328147718388 -1.374303888039 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 41 S 6 bf 129 - 129 -2.258160508120 -2.578663689440 0.146290984666 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 42 SP 3 bf 130 - 133 -2.258160508120 -2.578663689440 0.146290984666 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 43 SP 1 bf 134 - 137 -2.258160508120 -2.578663689440 0.146290984666 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 44 D 1 bf 138 - 143 -2.258160508120 -2.578663689440 0.146290984666 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 45 S 3 bf 144 - 144 -2.055021186067 4.619835703288 -0.019886206340 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 46 S 1 bf 145 - 145 -2.055021186067 4.619835703288 -0.019886206340 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 47 S 3 bf 146 - 146 -5.005269766111 2.355020474246 -2.836796611522 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 48 S 1 bf 147 - 147 -5.005269766111 2.355020474246 -2.836796611522 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 49 S 3 bf 148 - 148 -5.007258064632 -2.348085723976 -2.840131955231 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 50 S 1 bf 149 - 149 -5.007258064632 -2.348085723976 -2.840131955231 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 51 S 3 bf 150 - 150 -2.059426167204 -4.619762362161 -0.026732430780 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 52 S 1 bf 151 - 151 -2.059426167204 -4.619762362161 -0.026732430780 0.1612777588D+00 0.1000000000D+01 Atom C18 Shell 53 S 6 bf 152 - 152 -1.497815584173 -1.474505959159 2.676086644382 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 C18 Shell 54 SP 3 bf 153 - 156 -1.497815584173 -1.474505959159 2.676086644382 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 C18 Shell 55 SP 1 bf 157 - 160 -1.497815584173 -1.474505959159 2.676086644382 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C18 Shell 56 D 1 bf 161 - 166 -1.497815584173 -1.474505959159 2.676086644382 0.8000000000D+00 0.1000000000D+01 Atom H19 Shell 57 S 3 bf 167 - 167 0.341716014284 -2.239609572631 3.239046212390 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 58 S 1 bf 168 - 168 0.341716014284 -2.239609572631 3.239046212390 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 59 S 3 bf 169 - 169 -2.848885090524 -2.160919966245 4.095866603097 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 60 S 1 bf 170 - 170 -2.848885090524 -2.160919966245 4.095866603097 0.1612777588D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -1.497240356642 1.470022517064 2.678295312724 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 -1.497240356642 1.470022517064 2.678295312724 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 -1.497240356642 1.470022517064 2.678295312724 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -1.497240356642 1.470022517064 2.678295312724 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 0.341996641405 2.233484189391 3.244264782323 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 0.341996641405 2.233484189391 3.244264782323 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -2.849628480780 2.154872650638 4.097525279627 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 -2.849628480780 2.154872650638 4.097525279627 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 650.5289998614 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) = -500.488668931 A.U. after 1 cycles NFock= 1 Conv=0.26D-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 8.75D+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 4.84D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.04D-06 1.29D-04. 50 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.07D-10 3.72D-06. 6 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 7.53D-13 1.35D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 6.43D-16 3.37D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 403 with 72 vectors. Isotropic polarizability for W= 0.000000 101.29 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 -- -19.17687 -19.17679 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18644 -10.18640 -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 -- -0.58467 -0.53237 -0.51153 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44672 -0.44355 -0.44106 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38415 -0.37328 -0.35526 -0.34881 Alpha occ. eigenvalues -- -0.32858 -0.31943 -0.31708 -0.28626 -0.19800 Alpha occ. eigenvalues -- -0.18559 Alpha virt. eigenvalues -- -0.00698 0.01019 0.08378 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12248 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17145 0.17765 0.19270 0.19776 Alpha virt. eigenvalues -- 0.20300 0.22885 0.23612 0.24271 0.24912 Alpha virt. eigenvalues -- 0.30439 0.31363 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50829 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54788 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60744 0.61336 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71284 0.72293 0.74095 0.75191 Alpha virt. eigenvalues -- 0.77536 0.79576 0.79877 0.81068 0.82848 Alpha virt. eigenvalues -- 0.84205 0.85443 0.86451 0.88061 0.88446 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91382 0.93717 Alpha virt. eigenvalues -- 0.94029 0.95122 1.00794 1.01440 1.02297 Alpha virt. eigenvalues -- 1.02722 1.09206 1.09919 1.11415 1.14920 Alpha virt. eigenvalues -- 1.15183 1.18942 1.20406 1.25129 1.26441 Alpha virt. eigenvalues -- 1.36726 1.37043 1.39833 1.42712 1.43216 Alpha virt. eigenvalues -- 1.43858 1.47573 1.49205 1.52643 1.58529 Alpha virt. eigenvalues -- 1.63998 1.66107 1.72043 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77089 1.79420 1.86000 1.87777 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93559 1.95825 1.97651 1.97837 Alpha virt. eigenvalues -- 1.98103 2.00055 2.01937 2.04156 2.08888 Alpha virt. eigenvalues -- 2.12024 2.14080 2.16026 2.23008 2.25487 Alpha virt. eigenvalues -- 2.26204 2.27984 2.29195 2.30957 2.31854 Alpha virt. eigenvalues -- 2.37118 2.40151 2.43437 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48407 2.52229 2.54539 2.59890 2.62740 Alpha virt. eigenvalues -- 2.64517 2.67570 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76595 2.80387 2.86686 2.87993 2.94456 Alpha virt. eigenvalues -- 3.10578 3.13118 4.00625 4.10574 4.12767 Alpha virt. eigenvalues -- 4.25202 4.26810 4.36205 4.37019 4.44856 Alpha virt. eigenvalues -- 4.48935 4.64964 4.87450 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17687 -19.17679 -10.29230 -10.23860 -10.23802 1 1 C 1S -0.00001 0.00001 -0.00012 0.69523 0.70910 2 2S 0.00005 0.00031 -0.00038 0.03426 0.03594 3 2PX -0.00005 0.00026 0.00006 0.00040 0.00036 4 2PY 0.00002 0.00015 0.00014 0.00024 -0.00010 5 2PZ -0.00004 0.00020 0.00002 0.00060 0.00067 6 3S 0.00033 -0.00223 0.00089 -0.00699 -0.01906 7 3PX 0.00042 -0.00102 0.00066 0.00005 -0.00024 8 3PY -0.00004 -0.00064 -0.00057 -0.00052 0.00480 9 3PZ 0.00045 -0.00086 0.00080 -0.00078 -0.00265 10 4XX -0.00004 0.00012 0.00007 -0.00633 -0.00617 11 4YY -0.00011 0.00010 -0.00003 -0.00639 -0.00596 12 4ZZ -0.00004 0.00005 -0.00003 -0.00629 -0.00610 13 4XY 0.00002 0.00008 -0.00004 0.00009 -0.00002 14 4XZ -0.00002 0.00007 0.00018 0.00019 0.00019 15 4YZ 0.00002 0.00007 0.00000 -0.00007 -0.00001 16 2 H 1S 0.00005 0.00011 0.00006 -0.00026 -0.00012 17 2S 0.00011 0.00004 0.00039 0.00139 0.00072 18 3 C 1S 0.00001 -0.00001 -0.00012 0.70877 -0.69557 19 2S 0.00030 0.00007 -0.00038 0.03494 -0.03527 20 2PX 0.00026 -0.00004 0.00006 0.00041 -0.00036 21 2PY -0.00015 -0.00002 -0.00014 -0.00024 -0.00010 22 2PZ 0.00021 -0.00003 0.00002 0.00061 -0.00066 23 3S -0.00225 0.00022 0.00089 -0.00733 0.01892 24 3PX -0.00104 0.00037 0.00066 0.00005 0.00024 25 3PY 0.00064 0.00007 0.00057 0.00043 0.00481 26 3PZ -0.00088 0.00041 0.00081 -0.00083 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0.00013 -0.00003 0.00003 0.00017 -0.00003 166 167 168 169 170 166 4YZ 0.00091 167 19 H 1S 0.00021 0.21593 168 2S 0.00003 0.11187 0.16630 169 20 H 1S 0.00098 -0.00052 -0.00841 0.21529 170 2S 0.00021 -0.00818 -0.02547 0.11394 0.15894 171 21 C 1S 0.00000 0.00000 0.00009 0.00000 0.00013 172 2S 0.00000 -0.00011 -0.00166 -0.00013 -0.00208 173 2PX 0.00000 -0.00012 -0.00196 -0.00008 -0.00121 174 2PY 0.00000 -0.00032 -0.00464 -0.00033 -0.00487 175 2PZ 0.00104 0.00000 -0.00003 -0.00008 -0.00080 176 3S 0.00000 -0.00121 -0.00089 -0.00222 -0.00794 177 3PX 0.00000 -0.00112 -0.00407 -0.00056 -0.00243 178 3PY 0.00000 -0.00278 -0.00870 -0.00203 -0.00760 179 3PZ 0.00072 -0.00020 -0.00031 -0.00076 -0.00159 180 4XX 0.00000 0.00000 -0.00005 0.00000 0.00013 181 4YY 0.00000 0.00002 -0.00015 0.00003 -0.00003 182 4ZZ 0.00000 0.00000 0.00020 0.00000 0.00003 183 4XY 0.00000 0.00005 0.00028 0.00003 0.00017 184 4XZ 0.00000 0.00000 -0.00001 0.00000 -0.00003 185 4YZ -0.00012 0.00000 0.00002 0.00003 0.00015 186 22 H 1S 0.00000 -0.00003 -0.00165 0.00000 0.00038 187 2S 0.00002 -0.00165 -0.00907 0.00041 0.00361 188 23 H 1S 0.00003 0.00000 0.00041 -0.00005 -0.00202 189 2S 0.00015 0.00039 0.00361 -0.00202 -0.00836 171 172 173 174 175 171 21 C 1S 2.05092 172 2S -0.01170 0.30682 173 2PX 0.00000 0.00000 0.41189 174 2PY 0.00000 0.00000 0.00000 0.38123 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.38896 176 3S -0.03425 0.22725 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.10594 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.09886 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.10249 180 4XX -0.00141 0.00014 0.00000 0.00000 0.00000 181 4YY -0.00123 -0.00365 0.00000 0.00000 0.00000 182 4ZZ -0.00129 -0.00249 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00170 0.02785 0.07932 0.01251 0.00677 187 2S -0.00043 0.00951 0.05032 0.00742 0.00406 188 23 H 1S -0.00166 0.02734 0.04271 0.00964 0.04454 189 2S -0.00064 0.00994 0.02853 0.00579 0.02892 176 177 178 179 180 176 3S 0.30211 177 3PX 0.00000 0.08584 178 3PY 0.00000 0.00000 0.08588 179 3PZ 0.00000 0.00000 0.00000 0.09075 180 4XX -0.00022 0.00000 0.00000 0.00000 0.00113 181 4YY -0.00324 0.00000 0.00000 0.00000 -0.00011 182 4ZZ -0.00010 0.00000 0.00000 0.00000 -0.00006 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.03034 0.05114 0.00785 0.00552 0.00438 187 2S -0.00476 0.04889 0.00645 0.00410 0.00431 188 23 H 1S 0.03402 0.02649 0.00708 0.02916 0.00063 189 2S 0.01331 0.02785 0.00654 0.02842 0.00050 181 182 183 184 185 181 4YY 0.00121 182 4ZZ -0.00011 0.00105 183 4XY 0.00000 0.00000 0.00095 184 4XZ 0.00000 0.00000 0.00000 0.00130 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00091 186 22 H 1S -0.00079 -0.00093 0.00195 0.00105 0.00021 187 2S -0.00102 -0.00230 0.00042 0.00029 0.00003 188 23 H 1S -0.00087 0.00098 0.00086 0.00338 0.00098 189 2S -0.00155 0.00172 0.00021 0.00078 0.00021 186 187 188 189 186 22 H 1S 0.21593 187 2S 0.11186 0.16626 188 23 H 1S -0.00052 -0.00841 0.21529 189 2S -0.00817 -0.02545 0.11393 0.15892 Gross orbital populations: 1 1 1 C 1S 1.99219 2 2S 0.70392 3 2PX 0.59315 4 2PY 0.75713 5 2PZ 0.65423 6 3S 0.49511 7 3PX 0.25387 8 3PY 0.17405 9 3PZ 0.26757 10 4XX -0.00742 11 4YY 0.00528 12 4ZZ -0.00003 13 4XY 0.01111 14 4XZ 0.01091 15 4YZ 0.01425 16 2 H 1S 0.52971 17 2S 0.30215 18 3 C 1S 1.99219 19 2S 0.70396 20 2PX 0.59320 21 2PY 0.75705 22 2PZ 0.65435 23 3S 0.49485 24 3PX 0.25387 25 3PY 0.17393 26 3PZ 0.26765 27 4XX -0.00743 28 4YY 0.00525 29 4ZZ -0.00002 30 4XY 0.01113 31 4XZ 0.01090 32 4YZ 0.01425 33 4 H 1S 0.52970 34 2S 0.30211 35 5 O 1S 1.99234 36 2S 0.89932 37 2PX 0.93699 38 2PY 0.96368 39 2PZ 1.01224 40 3S 1.00624 41 3PX 0.52120 42 3PY 0.55968 43 3PZ 0.56866 44 4XX 0.00128 45 4YY -0.00123 46 4ZZ -0.00483 47 4XY 0.00766 48 4XZ 0.00371 49 4YZ 0.00696 50 6 O 1S 1.99234 51 2S 0.89931 52 2PX 0.93691 53 2PY 0.96343 54 2PZ 1.01254 55 3S 1.00627 56 3PX 0.52120 57 3PY 0.55952 58 3PZ 0.56897 59 4XX 0.00129 60 4YY -0.00121 61 4ZZ -0.00485 62 4XY 0.00765 63 4XZ 0.00371 64 4YZ 0.00695 65 7 C 1S 1.99193 66 2S 0.70992 67 2PX 0.72997 68 2PY 0.53058 69 2PZ 0.72497 70 3S 0.45533 71 3PX 0.24759 72 3PY 0.09849 73 3PZ 0.23705 74 4XX 0.01406 75 4YY 0.00335 76 4ZZ 0.01373 77 4XY 0.01769 78 4XZ 0.00681 79 4YZ 0.01936 80 8 H 1S 0.54013 81 2S 0.30935 82 9 H 1S 0.54161 83 2S 0.31782 84 10 C 1S 1.99262 85 2S 0.70382 86 2PX 0.61237 87 2PY 0.72531 88 2PZ 0.68242 89 3S 0.59632 90 3PX 0.32759 91 3PY 0.24315 92 3PZ 0.25793 93 4XX -0.01514 94 4YY 0.01156 95 4ZZ -0.00535 96 4XY 0.00395 97 4XZ 0.00662 98 4YZ 0.00631 99 11 C 1S 1.99191 100 2S 0.70499 101 2PX 0.64897 102 2PY 0.74791 103 2PZ 0.68318 104 3S 0.50004 105 3PX 0.32191 106 3PY 0.20210 107 3PZ 0.30109 108 4XX -0.01176 109 4YY 0.00155 110 4ZZ -0.00528 111 4XY 0.00869 112 4XZ 0.00540 113 4YZ 0.00997 114 12 C 1S 1.99191 115 2S 0.70503 116 2PX 0.64890 117 2PY 0.74799 118 2PZ 0.68315 119 3S 0.50001 120 3PX 0.32206 121 3PY 0.20196 122 3PZ 0.30107 123 4XX -0.01177 124 4YY 0.00154 125 4ZZ -0.00526 126 4XY 0.00869 127 4XZ 0.00540 128 4YZ 0.00997 129 13 C 1S 1.99262 130 2S 0.70385 131 2PX 0.61232 132 2PY 0.72539 133 2PZ 0.68249 134 3S 0.59607 135 3PX 0.32779 136 3PY 0.24306 137 3PZ 0.25794 138 4XX -0.01516 139 4YY 0.01157 140 4ZZ -0.00535 141 4XY 0.00395 142 4XZ 0.00661 143 4YZ 0.00631 144 14 H 1S 0.53359 145 2S 0.34360 146 15 H 1S 0.53307 147 2S 0.35111 148 16 H 1S 0.53307 149 2S 0.35110 150 17 H 1S 0.53358 151 2S 0.34362 152 18 C 1S 1.99220 153 2S 0.68131 154 2PX 0.72497 155 2PY 0.68461 156 2PZ 0.69615 157 3S 0.58935 158 3PX 0.33284 159 3PY 0.27014 160 3PZ 0.28726 161 4XX 0.00504 162 4YY -0.00216 163 4ZZ -0.00062 164 4XY 0.00717 165 4XZ 0.00968 166 4YZ 0.00761 167 19 H 1S 0.53198 168 2S 0.32147 169 20 H 1S 0.52952 170 2S 0.32410 171 21 C 1S 1.99220 172 2S 0.68132 173 2PX 0.72500 174 2PY 0.68459 175 2PZ 0.69613 176 3S 0.58933 177 3PX 0.33283 178 3PY 0.27006 179 3PZ 0.28728 180 4XX 0.00505 181 4YY -0.00217 182 4ZZ -0.00062 183 4XY 0.00716 184 4XZ 0.00969 185 4YZ 0.00762 186 22 H 1S 0.53199 187 2S 0.32148 188 23 H 1S 0.52953 189 2S 0.32408 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.923839 0.381030 0.490226 -0.042183 -0.039175 0.230580 2 H 0.381030 0.540787 -0.042174 -0.000191 0.002500 -0.036740 3 C 0.490226 -0.042174 4.923585 0.381024 0.230707 -0.039169 4 H -0.042183 -0.000191 0.381024 0.540624 -0.036727 0.002501 5 O -0.039175 0.002500 0.230707 -0.036727 8.190463 -0.042482 6 O 0.230580 -0.036740 -0.039169 0.002501 -0.042482 8.190673 7 C -0.058184 0.005647 -0.058167 0.005651 0.255602 0.255708 8 H 0.003986 0.000082 0.003978 0.000081 -0.035476 -0.035486 9 H 0.004881 -0.000394 0.004893 -0.000393 -0.050924 -0.050928 10 C 0.109786 -0.018683 -0.006331 0.001040 -0.000390 -0.010807 11 C -0.017004 -0.004217 -0.022863 0.002110 0.000475 0.000583 12 C -0.022808 0.002103 -0.016791 -0.004212 0.000577 0.000473 13 C -0.006315 0.001041 0.109532 -0.018579 -0.010786 -0.000387 14 H -0.008921 -0.000384 0.001103 -0.000034 -0.000011 0.000524 15 H 0.000629 0.000299 -0.000075 0.000020 0.000001 -0.000014 16 H -0.000073 0.000020 0.000633 0.000297 -0.000014 0.000001 17 H 0.001096 -0.000033 -0.008885 -0.000376 0.000523 -0.000011 18 C -0.014397 0.000285 -0.004076 0.000456 -0.004502 0.000317 19 H 0.000553 -0.000050 -0.010526 0.000522 0.013092 0.000124 20 H 0.000341 0.000003 0.002061 -0.000059 0.000029 -0.000028 21 C -0.004164 0.000466 -0.014441 0.000286 0.000323 -0.004490 22 H -0.010484 0.000522 0.000554 -0.000050 0.000123 0.013062 23 H 0.002067 -0.000059 0.000341 0.000003 -0.000028 0.000029 7 8 9 10 11 12 1 C -0.058184 0.003986 0.004881 0.109786 -0.017004 -0.022808 2 H 0.005647 0.000082 -0.000394 -0.018683 -0.004217 0.002103 3 C -0.058167 0.003978 0.004893 -0.006331 -0.022863 -0.016791 4 H 0.005651 0.000081 -0.000393 0.001040 0.002110 -0.004212 5 O 0.255602 -0.035476 -0.050924 -0.000390 0.000475 0.000577 6 O 0.255708 -0.035486 -0.050928 -0.010807 0.000583 0.000473 7 C 4.669039 0.366211 0.360634 0.000260 -0.000127 -0.000126 8 H 0.366211 0.618356 -0.072757 -0.000074 0.000006 0.000006 9 H 0.360634 -0.072757 0.665477 0.000715 -0.000062 -0.000061 10 C 0.000260 -0.000074 0.000715 4.999414 0.553238 -0.043920 11 C -0.000127 0.000006 -0.000062 0.553238 4.906582 0.509928 12 C -0.000126 0.000006 -0.000061 -0.043920 0.509928 4.905903 13 C 0.000262 -0.000074 0.000712 -0.022709 -0.043972 0.553595 14 H -0.000038 0.000000 0.000009 0.361910 -0.042418 0.007381 15 H 0.000000 0.000000 0.000000 -0.052129 0.367139 -0.051738 16 H 0.000000 0.000000 0.000000 0.006078 -0.051764 0.367123 17 H -0.000038 0.000000 0.000009 0.000136 0.007378 -0.042415 18 C -0.000448 0.000065 0.000525 -0.033017 -0.031227 -0.023533 19 H -0.000292 0.000259 -0.001805 0.001384 0.001075 0.003488 20 H -0.000014 -0.000002 0.000088 0.002390 0.001684 -0.005855 21 C -0.000444 0.000065 0.000520 0.374443 -0.023505 -0.031233 22 H -0.000290 0.000258 -0.001798 -0.033814 0.003497 0.001072 23 H -0.000014 -0.000002 0.000088 -0.039431 -0.005873 0.001692 13 14 15 16 17 18 1 C -0.006315 -0.008921 0.000629 -0.000073 0.001096 -0.014397 2 H 0.001041 -0.000384 0.000299 0.000020 -0.000033 0.000285 3 C 0.109532 0.001103 -0.000075 0.000633 -0.008885 -0.004076 4 H -0.018579 -0.000034 0.000020 0.000297 -0.000376 0.000456 5 O -0.010786 -0.000011 0.000001 -0.000014 0.000523 -0.004502 6 O -0.000387 0.000524 -0.000014 0.000001 -0.000011 0.000317 7 C 0.000262 -0.000038 0.000000 0.000000 -0.000038 -0.000448 8 H -0.000074 0.000000 0.000000 0.000000 0.000000 0.000065 9 H 0.000712 0.000009 0.000000 0.000000 0.000009 0.000525 10 C -0.022709 0.361910 -0.052129 0.006078 0.000136 -0.033017 11 C -0.043972 -0.042418 0.367139 -0.051764 0.007378 -0.031227 12 C 0.553595 0.007381 -0.051738 0.367123 -0.042415 -0.023533 13 C 4.999126 0.000138 0.006076 -0.052125 0.361917 0.374515 14 H 0.000138 0.613636 -0.007993 -0.000145 -0.000004 0.005215 15 H 0.006076 -0.007993 0.624206 -0.007408 -0.000145 -0.000155 16 H -0.052125 -0.000145 -0.007408 0.624234 -0.007996 0.005699 17 H 0.361917 -0.000004 -0.000145 -0.007996 0.613632 -0.051205 18 C 0.374515 0.005215 -0.000155 0.005699 -0.051205 5.060544 19 H -0.033809 -0.000156 0.000017 -0.000199 -0.000665 0.352735 20 H -0.039441 -0.000112 -0.000001 -0.000050 -0.000656 0.375832 21 C -0.033030 -0.051194 0.005697 -0.000156 0.005215 0.333674 22 H 0.001393 -0.000667 -0.000199 0.000017 -0.000156 -0.027678 23 H 0.002378 -0.000657 -0.000050 -0.000001 -0.000112 -0.034052 19 20 21 22 23 1 C 0.000553 0.000341 -0.004164 -0.010484 0.002067 2 H -0.000050 0.000003 0.000466 0.000522 -0.000059 3 C -0.010526 0.002061 -0.014441 0.000554 0.000341 4 H 0.000522 -0.000059 0.000286 -0.000050 0.000003 5 O 0.013092 0.000029 0.000323 0.000123 -0.000028 6 O 0.000124 -0.000028 -0.004490 0.013062 0.000029 7 C -0.000292 -0.000014 -0.000444 -0.000290 -0.000014 8 H 0.000259 -0.000002 0.000065 0.000258 -0.000002 9 H -0.001805 0.000088 0.000520 -0.001798 0.000088 10 C 0.001384 0.002390 0.374443 -0.033814 -0.039431 11 C 0.001075 0.001684 -0.023505 0.003497 -0.005873 12 C 0.003488 -0.005855 -0.031233 0.001072 0.001692 13 C -0.033809 -0.039441 -0.033030 0.001393 0.002378 14 H -0.000156 -0.000112 -0.051194 -0.000667 -0.000657 15 H 0.000017 -0.000001 0.005697 -0.000199 -0.000050 16 H -0.000199 -0.000050 -0.000156 0.000017 -0.000001 17 H -0.000665 -0.000656 0.005215 -0.000156 -0.000112 18 C 0.352735 0.375832 0.333674 -0.027678 -0.034052 19 H 0.605961 -0.042583 -0.027668 -0.012410 0.004407 20 H -0.042583 0.602112 -0.034070 0.004403 -0.012448 21 C -0.027668 -0.034070 5.060597 0.352762 0.375813 22 H -0.012410 0.004403 0.352762 0.605916 -0.042558 23 H 0.004407 -0.012448 0.375813 -0.042558 0.602083 Mulliken charges: 1 1 C 0.074695 2 H 0.168140 3 C 0.074862 4 H 0.168187 5 O -0.473899 6 O -0.474034 7 C 0.199167 8 H 0.150518 9 H 0.140572 10 C -0.149486 11 C -0.110664 12 C -0.110648 13 C -0.149458 14 H 0.122817 15 H 0.115821 16 H 0.115830 17 H 0.122792 18 C -0.285573 19 H 0.146546 20 H 0.146373 21 C -0.285465 22 H 0.146524 23 H 0.146384 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.242835 3 C 0.243050 5 O -0.473899 6 O -0.474034 7 C 0.490256 10 C -0.026669 11 C 0.005157 12 C 0.005182 13 C -0.026666 18 C 0.007346 21 C 0.007442 APT charges: 1 1 C 0.345411 2 H 0.008091 3 C 0.346084 4 H 0.008219 5 O -0.678821 6 O -0.678175 7 C 0.788498 8 H -0.078404 9 H -0.070699 10 C 0.123874 11 C -0.099739 12 C -0.098649 13 C 0.123162 14 H -0.027085 15 H 0.001936 16 H 0.001887 17 H -0.027101 18 C 0.068939 19 H -0.021288 20 H -0.041905 21 C 0.068950 22 H -0.021303 23 H -0.041885 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.353502 3 C 0.354303 5 O -0.678821 6 O -0.678175 7 C 0.639395 10 C 0.096790 11 C -0.097803 12 C -0.096762 13 C 0.096062 18 C 0.005746 21 C 0.005763 Electronic spatial extent (au): = 1462.9114 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2915 Y= -0.0009 Z= -0.2506 Tot= 0.3844 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0607 YY= -66.2576 ZZ= -61.0978 XY= -0.0028 XZ= 2.5913 YZ= -0.0039 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5887 YY= -1.7856 ZZ= 3.3743 XY= -0.0028 XZ= 2.5913 YZ= -0.0039 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3376 YYY= 0.0088 ZZZ= -4.5878 XYY= -4.5856 XXY= -0.0138 XXZ= 2.3230 XZZ= 4.2933 YZZ= -0.0049 YYZ= -4.6297 XYZ= -0.0098 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3965 YYYY= -454.0224 ZZZZ= -400.8085 XXXY= -0.0326 XXXZ= 25.2353 YYYX= 0.0022 YYYZ= -0.0028 ZZZX= -1.4160 ZZZY= 0.0201 XXYY= -270.3161 XXZZ= -230.4641 YYZZ= -137.0174 XXYZ= -0.0201 YYXZ= 2.4748 ZZXY= 0.0054 N-N= 6.505289998614D+02 E-N=-2.466026599692D+03 KE= 4.958566948236D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176874 29.026248 2 O -19.176791 29.026255 3 O -10.292298 15.888379 4 O -10.238598 15.880971 5 O -10.238016 15.892083 6 O -10.186445 15.888597 7 O -10.186401 15.885917 8 O -10.180368 15.882765 9 O -10.180191 15.889177 10 O -10.169362 15.876098 11 O -10.168859 15.885779 12 O -1.107166 2.296514 13 O -1.013194 2.785726 14 O -0.829083 1.400527 15 O -0.765909 1.721694 16 O -0.733693 1.473748 17 O -0.728676 1.513930 18 O -0.643758 1.895225 19 O -0.614530 1.756573 20 O -0.603985 1.457175 21 O -0.584674 1.408520 22 O -0.532371 1.336106 23 O -0.511528 1.178853 24 O -0.494177 0.996015 25 O -0.470195 1.352497 26 O -0.446715 1.573900 27 O -0.443552 1.142365 28 O -0.441057 1.574339 29 O -0.405579 1.357448 30 O -0.397902 1.212972 31 O -0.389632 1.719235 32 O -0.384145 1.292250 33 O -0.373276 1.574758 34 O -0.355256 2.367217 35 O -0.348812 1.413609 36 O -0.328582 1.796803 37 O -0.319425 1.469985 38 O -0.317077 1.391314 39 O -0.286256 1.368488 40 O -0.198003 1.279581 41 O -0.185595 1.798709 42 V -0.006984 1.479552 43 V 0.010187 1.673681 44 V 0.083777 0.939948 45 V 0.112321 0.984371 46 V 0.119130 1.770337 47 V 0.122480 1.842269 48 V 0.123162 1.000566 49 V 0.135171 1.073485 50 V 0.144248 1.535403 51 V 0.145258 1.041244 52 V 0.163938 1.653303 53 V 0.171446 1.388482 54 V 0.177646 1.367718 55 V 0.192701 1.270983 56 V 0.197764 2.353168 57 V 0.203003 1.219662 58 V 0.228846 1.314908 59 V 0.236118 1.143505 60 V 0.242708 1.412226 61 V 0.249120 1.439820 62 V 0.304392 1.683466 63 V 0.313626 1.479590 64 V 0.326620 1.752156 65 V 0.370134 2.525741 66 V 0.432160 1.929596 67 V 0.473977 1.814286 68 V 0.477968 1.842631 69 V 0.491398 1.615940 70 V 0.508290 2.036172 71 V 0.523166 2.095733 72 V 0.546525 2.522300 73 V 0.547875 1.756223 74 V 0.548670 2.108263 75 V 0.568901 2.371437 76 V 0.579349 2.171829 77 V 0.607436 2.323777 78 V 0.613357 1.950970 79 V 0.618231 1.942511 80 V 0.636311 2.358934 81 V 0.663093 2.521653 82 V 0.678634 2.531996 83 V 0.712836 2.399544 84 V 0.722932 2.418545 85 V 0.740945 2.512553 86 V 0.751906 2.579641 87 V 0.775356 2.174176 88 V 0.795757 2.393665 89 V 0.798768 2.614788 90 V 0.810679 2.533390 91 V 0.828476 2.500818 92 V 0.842049 2.285597 93 V 0.854433 2.766088 94 V 0.864511 2.706375 95 V 0.880609 2.597147 96 V 0.884456 2.489888 97 V 0.885201 2.710124 98 V 0.887091 2.868273 99 V 0.898058 2.577303 100 V 0.913820 2.700630 101 V 0.937170 2.656058 102 V 0.940292 2.589341 103 V 0.951223 2.714887 104 V 1.007940 2.256274 105 V 1.014400 2.335833 106 V 1.022972 2.836227 107 V 1.027216 2.465412 108 V 1.092065 3.076143 109 V 1.099190 2.654720 110 V 1.114149 2.823010 111 V 1.149197 2.615992 112 V 1.151830 2.999903 113 V 1.189420 2.470839 114 V 1.204055 2.548075 115 V 1.251288 2.394804 116 V 1.264412 2.522652 117 V 1.367265 2.620224 118 V 1.370429 2.851718 119 V 1.398330 2.557533 120 V 1.427118 2.655574 121 V 1.432157 2.569741 122 V 1.438582 2.643542 123 V 1.475733 2.604509 124 V 1.492050 2.727396 125 V 1.526430 2.731792 126 V 1.585293 2.729148 127 V 1.639978 2.848185 128 V 1.661071 2.867781 129 V 1.720431 2.847724 130 V 1.723418 2.956010 131 V 1.758449 2.890026 132 V 1.770892 3.084059 133 V 1.794195 3.089677 134 V 1.860004 3.080331 135 V 1.877766 3.223109 136 V 1.885335 3.369049 137 V 1.908418 3.243842 138 V 1.935594 3.247679 139 V 1.958248 3.419634 140 V 1.976510 3.549565 141 V 1.978369 3.699645 142 V 1.981026 3.551213 143 V 2.000548 3.502618 144 V 2.019374 3.666183 145 V 2.041560 3.521423 146 V 2.088885 3.490908 147 V 2.120238 3.689724 148 V 2.140800 3.517727 149 V 2.160261 3.640863 150 V 2.230083 3.505895 151 V 2.254873 3.549589 152 V 2.262043 3.557656 153 V 2.279842 3.600132 154 V 2.291950 3.680096 155 V 2.309566 3.817514 156 V 2.318537 3.601925 157 V 2.371176 3.779124 158 V 2.401507 3.844962 159 V 2.434365 3.875147 160 V 2.448093 3.771409 161 V 2.451442 3.854180 162 V 2.484074 3.927507 163 V 2.522285 3.909407 164 V 2.545394 4.007176 165 V 2.598895 4.362563 166 V 2.627399 4.427840 167 V 2.645173 4.262164 168 V 2.675695 4.223217 169 V 2.692957 4.304557 170 V 2.694420 4.369005 171 V 2.736156 4.291627 172 V 2.765949 4.303105 173 V 2.803872 4.577587 174 V 2.866859 4.485898 175 V 2.879929 4.651869 176 V 2.944565 4.768113 177 V 3.105783 4.916602 178 V 3.131185 4.838722 179 V 4.006250 10.862553 180 V 4.105739 10.794549 181 V 4.127668 10.147715 182 V 4.252015 10.394798 183 V 4.268095 10.250047 184 V 4.362049 10.479289 185 V 4.370185 10.258826 186 V 4.448558 10.340490 187 V 4.489352 10.367762 188 V 4.649643 10.705338 189 V 4.874500 11.552504 Total kinetic energy from orbitals= 4.958566948236D+02 Exact polarizability: 121.190 -0.012 96.577 6.401 -0.005 86.091 Approx polarizability: 204.012 -0.058 180.116 8.214 0.012 127.239 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 --- -528.8346 -6.5866 -0.0010 -0.0006 0.0002 1.4527 Low frequencies --- 12.4857 98.4895 123.0354 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.6352904 5.1134794 9.0317686 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 -- -528.8346 98.4847 123.0318 Red. masses -- 6.9479 4.2689 2.4713 Frc consts -- 1.1448 0.0244 0.0220 IR Inten -- 0.4128 0.0098 10.0900 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 -0.10 -0.20 -0.05 -0.06 -0.06 0.00 0.00 0.02 2 1 -0.23 0.15 0.19 -0.07 -0.18 -0.15 0.04 0.00 0.01 3 6 0.28 0.10 -0.20 0.05 -0.06 0.06 0.00 0.00 0.02 4 1 -0.23 -0.15 0.19 0.07 -0.18 0.15 0.04 0.00 0.01 5 8 0.03 -0.02 0.03 0.03 0.08 0.15 -0.09 -0.01 0.13 6 8 0.03 0.02 0.03 -0.03 0.08 -0.15 -0.09 0.01 0.13 7 6 0.04 0.00 0.01 0.00 0.18 0.00 0.18 0.00 -0.15 8 1 0.04 0.00 0.01 0.00 0.18 0.00 0.11 0.00 -0.63 9 1 0.04 0.00 0.01 0.00 0.30 0.00 0.67 0.00 -0.06 10 6 -0.33 0.08 0.14 0.19 -0.06 0.01 -0.01 0.00 -0.03 11 6 -0.01 0.06 0.03 0.08 0.09 0.02 -0.02 0.00 -0.02 12 6 -0.01 -0.06 0.03 -0.08 0.09 -0.02 -0.02 0.00 -0.02 13 6 -0.33 -0.08 0.14 -0.19 -0.06 -0.02 -0.01 0.00 -0.03 14 1 -0.16 0.06 0.05 0.31 -0.06 0.07 -0.01 0.00 -0.03 15 1 0.16 -0.01 -0.14 0.14 0.17 0.03 -0.03 0.00 -0.01 16 1 0.16 0.01 -0.14 -0.14 0.17 -0.03 -0.03 0.00 -0.01 17 1 -0.16 -0.06 0.05 -0.31 -0.06 -0.07 -0.02 0.00 -0.03 18 6 0.00 0.00 -0.02 -0.07 -0.15 -0.02 0.03 0.00 -0.04 19 1 0.03 -0.01 -0.14 -0.09 -0.24 -0.08 0.04 0.01 -0.08 20 1 0.11 0.02 0.10 -0.07 -0.10 0.02 0.06 -0.01 -0.02 21 6 0.00 0.00 -0.02 0.07 -0.15 0.02 0.03 0.00 -0.04 22 1 0.03 0.01 -0.14 0.09 -0.24 0.08 0.04 -0.01 -0.08 23 1 0.11 -0.02 0.11 0.07 -0.10 -0.02 0.05 0.01 -0.02 4 5 6 A A A Frequencies -- 135.1239 172.9942 200.0049 Red. masses -- 4.5132 4.0393 1.8499 Frc consts -- 0.0486 0.0712 0.0436 IR Inten -- 0.0263 0.4470 0.0462 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.07 -0.09 0.02 0.00 -0.09 -0.01 0.02 0.00 2 1 -0.09 -0.09 -0.06 0.09 0.01 -0.10 0.00 0.03 0.01 3 6 -0.06 -0.07 0.09 0.02 0.01 -0.09 0.01 0.02 0.00 4 1 0.09 -0.09 0.06 0.09 -0.01 -0.10 0.00 0.03 -0.01 5 8 -0.08 -0.02 0.18 -0.12 0.00 0.09 0.04 0.01 -0.05 6 8 0.08 -0.02 -0.18 -0.12 0.00 0.09 -0.04 0.01 0.05 7 6 0.00 0.02 0.00 -0.19 0.00 0.15 0.00 0.00 0.00 8 1 0.00 -0.06 0.00 -0.17 0.00 0.27 0.00 0.05 0.00 9 1 0.00 0.21 0.00 -0.30 0.00 0.13 0.00 -0.05 0.00 10 6 -0.21 0.07 0.16 0.04 0.00 -0.06 0.00 -0.02 -0.01 11 6 -0.08 0.02 0.08 -0.05 0.00 0.06 -0.02 -0.03 0.02 12 6 0.08 0.02 -0.08 -0.05 0.00 0.06 0.02 -0.03 -0.02 13 6 0.21 0.07 -0.16 0.04 0.00 -0.06 0.00 -0.02 0.01 14 1 -0.28 0.08 0.22 0.04 0.00 -0.07 -0.03 -0.01 -0.02 15 1 -0.16 0.05 0.15 -0.15 0.00 0.13 -0.06 -0.02 0.06 16 1 0.16 0.05 -0.15 -0.15 0.00 0.13 0.06 -0.02 -0.06 17 1 0.28 0.08 -0.22 0.04 0.00 -0.07 0.03 -0.01 0.02 18 6 -0.03 -0.01 -0.05 0.21 0.00 -0.11 -0.16 0.01 0.05 19 1 -0.10 -0.05 0.13 0.24 -0.02 -0.23 -0.31 -0.16 0.31 20 1 -0.20 -0.04 -0.23 0.30 0.01 -0.02 -0.42 0.21 -0.10 21 6 0.03 -0.01 0.05 0.21 0.00 -0.11 0.16 0.01 -0.05 22 1 0.10 -0.05 -0.13 0.24 0.02 -0.23 0.31 -0.16 -0.31 23 1 0.20 -0.04 0.23 0.30 -0.01 -0.02 0.42 0.21 0.10 7 8 9 A A A Frequencies -- 244.2491 278.3640 369.6404 Red. masses -- 6.9585 4.5425 3.0233 Frc consts -- 0.2446 0.2074 0.2434 IR Inten -- 0.3915 0.2561 0.6291 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.25 0.00 0.05 0.01 0.12 -0.12 0.00 0.16 2 1 -0.22 -0.31 -0.01 0.08 -0.03 0.07 -0.18 -0.01 0.17 3 6 0.12 -0.25 0.00 0.05 -0.01 0.12 -0.12 0.00 0.16 4 1 0.22 -0.31 0.01 0.08 0.03 0.07 -0.18 0.01 0.17 5 8 0.31 -0.06 -0.10 0.17 0.01 -0.01 0.03 0.01 -0.03 6 8 -0.31 -0.06 0.10 0.17 -0.01 -0.01 0.03 -0.01 -0.03 7 6 0.00 0.05 0.00 0.13 0.00 0.05 0.00 0.00 0.01 8 1 0.00 0.35 0.00 0.14 0.00 0.13 0.01 0.00 0.07 9 1 0.00 -0.08 0.00 0.04 0.00 0.04 -0.05 0.00 0.00 10 6 -0.06 0.10 0.08 -0.05 -0.01 -0.10 -0.12 0.01 0.04 11 6 -0.02 0.12 0.04 -0.25 0.00 0.08 0.04 0.00 -0.12 12 6 0.02 0.12 -0.03 -0.25 0.00 0.08 0.04 0.00 -0.12 13 6 0.06 0.10 -0.08 -0.05 0.01 -0.10 -0.12 -0.01 0.04 14 1 0.00 0.09 0.06 -0.08 -0.01 -0.12 -0.20 0.03 0.08 15 1 -0.02 0.14 0.05 -0.46 0.00 0.23 0.15 0.02 -0.18 16 1 0.02 0.14 -0.05 -0.46 0.00 0.23 0.15 -0.02 -0.18 17 1 0.00 0.09 -0.06 -0.08 0.01 -0.12 -0.20 -0.03 0.08 18 6 0.04 0.08 -0.05 0.00 0.00 -0.11 0.13 0.00 -0.04 19 1 0.05 0.10 -0.06 0.01 0.00 -0.14 0.19 -0.01 -0.28 20 1 0.05 0.00 -0.07 0.02 0.01 -0.09 0.32 0.00 0.15 21 6 -0.04 0.08 0.05 0.00 0.00 -0.11 0.13 0.00 -0.04 22 1 -0.05 0.10 0.06 0.01 0.00 -0.14 0.19 0.01 -0.28 23 1 -0.05 0.00 0.07 0.02 -0.01 -0.09 0.32 0.00 0.15 10 11 12 A A A Frequencies -- 507.8355 539.4765 592.9184 Red. masses -- 4.7171 4.0279 3.8967 Frc consts -- 0.7168 0.6907 0.8071 IR Inten -- 6.5689 0.8392 0.0397 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.00 0.17 0.00 0.00 0.03 0.19 0.00 -0.18 2 1 -0.13 -0.03 0.12 -0.10 0.05 0.11 0.23 -0.04 -0.22 3 6 0.20 0.00 -0.17 0.00 0.00 -0.03 -0.20 0.00 0.19 4 1 0.13 -0.03 -0.12 0.10 0.05 -0.11 -0.24 -0.04 0.23 5 8 -0.06 -0.03 0.06 -0.01 0.01 0.01 0.05 0.03 -0.06 6 8 0.06 -0.03 -0.06 0.01 0.01 -0.01 -0.05 0.03 0.06 7 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 8 1 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 10 6 0.11 -0.05 -0.02 0.02 -0.03 0.14 0.11 -0.03 0.01 11 6 -0.14 -0.04 0.20 0.21 -0.14 0.00 -0.03 -0.06 0.17 12 6 0.14 -0.04 -0.20 -0.21 -0.14 0.00 0.04 -0.07 -0.16 13 6 -0.11 -0.05 0.02 -0.02 -0.03 -0.14 -0.10 -0.04 -0.01 14 1 -0.03 -0.03 -0.06 -0.01 -0.05 -0.10 -0.05 -0.01 -0.02 15 1 -0.31 0.03 0.37 0.45 -0.05 -0.11 -0.18 0.03 0.34 16 1 0.31 0.03 -0.37 -0.45 -0.05 0.11 0.18 0.04 -0.33 17 1 0.03 -0.03 0.06 0.01 -0.05 0.10 0.05 -0.03 0.02 18 6 -0.02 0.11 -0.05 -0.03 0.15 -0.16 -0.01 0.06 -0.05 19 1 0.02 0.10 -0.17 -0.08 0.09 -0.12 0.05 0.08 -0.25 20 1 0.10 0.10 0.06 -0.09 0.09 -0.25 0.17 0.03 0.11 21 6 0.02 0.11 0.05 0.03 0.15 0.16 0.01 0.07 0.04 22 1 -0.02 0.10 0.17 0.08 0.09 0.12 -0.06 0.08 0.25 23 1 -0.10 0.10 -0.06 0.09 0.09 0.25 -0.17 0.03 -0.12 13 14 15 A A A Frequencies -- 595.6452 707.3970 745.7549 Red. masses -- 5.4294 1.2350 5.6454 Frc consts -- 1.1350 0.3641 1.8498 IR Inten -- 0.8931 31.6079 1.8720 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 0.08 0.01 -0.02 0.03 -0.09 -0.02 -0.09 2 1 -0.21 0.00 0.15 -0.26 0.06 0.19 0.14 0.22 0.04 3 6 -0.04 0.02 0.07 0.01 0.02 0.03 -0.09 0.02 -0.09 4 1 -0.19 0.00 0.14 -0.26 -0.06 0.19 0.14 -0.22 0.04 5 8 -0.01 -0.01 -0.01 -0.01 -0.04 0.00 0.00 0.36 0.00 6 8 -0.01 0.00 -0.01 -0.01 0.04 0.00 0.00 -0.36 0.00 7 6 -0.01 0.00 -0.01 -0.02 0.00 -0.01 0.13 0.00 0.13 8 1 -0.01 0.00 -0.01 -0.02 0.00 -0.01 0.15 0.00 0.10 9 1 -0.02 0.00 -0.01 -0.03 0.00 -0.02 0.26 0.00 0.18 10 6 0.01 0.31 -0.02 0.02 -0.05 -0.01 -0.01 0.01 0.01 11 6 0.14 0.03 0.16 -0.04 0.02 0.04 -0.03 0.01 0.04 12 6 0.14 -0.03 0.17 -0.04 -0.02 0.04 -0.03 -0.01 0.04 13 6 0.02 -0.31 -0.02 0.01 0.05 -0.01 -0.01 -0.01 0.01 14 1 0.05 0.30 -0.09 0.39 -0.11 -0.24 0.20 -0.02 -0.13 15 1 0.04 -0.21 0.06 0.31 -0.03 -0.24 0.27 -0.07 -0.22 16 1 0.02 0.21 0.09 0.31 0.03 -0.24 0.27 0.07 -0.22 17 1 0.04 -0.30 -0.09 0.39 0.11 -0.24 0.20 0.02 -0.13 18 6 -0.05 -0.05 -0.20 0.00 0.00 -0.02 -0.02 -0.01 0.00 19 1 -0.09 0.04 0.05 0.00 -0.02 -0.02 0.03 0.04 -0.07 20 1 -0.15 0.11 -0.20 -0.01 0.01 -0.02 0.05 -0.04 0.05 21 6 -0.05 0.05 -0.20 0.00 0.00 -0.02 -0.02 0.01 0.00 22 1 -0.09 -0.04 0.03 0.00 0.02 -0.02 0.03 -0.04 -0.07 23 1 -0.13 -0.11 -0.19 -0.01 -0.01 -0.02 0.05 0.04 0.05 16 17 18 A A A Frequencies -- 782.8973 811.9939 834.9241 Red. masses -- 1.2027 1.8122 1.4813 Frc consts -- 0.4343 0.7040 0.6084 IR Inten -- 8.7246 0.0034 19.2684 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 -0.08 0.07 -0.02 0.08 -0.06 0.05 2 1 0.36 -0.21 -0.32 0.18 -0.05 -0.21 -0.36 0.21 0.42 3 6 -0.01 -0.02 0.00 0.08 0.07 0.02 -0.08 -0.06 -0.05 4 1 0.37 0.21 -0.32 -0.17 -0.05 0.21 0.36 0.21 -0.42 5 8 0.01 -0.03 0.00 0.04 -0.05 0.03 0.00 0.01 0.01 6 8 0.01 0.03 0.00 -0.04 -0.05 -0.03 0.00 0.01 -0.01 7 6 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.03 0.00 8 1 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.08 0.00 9 1 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 0.06 0.00 10 6 -0.02 0.05 0.00 0.02 0.07 -0.01 0.02 0.02 -0.01 11 6 -0.03 0.00 0.03 0.10 -0.04 -0.03 0.06 -0.01 0.00 12 6 -0.03 0.00 0.03 -0.10 -0.04 0.02 -0.06 -0.01 0.00 13 6 -0.02 -0.05 0.00 -0.02 0.06 0.01 -0.02 0.02 0.01 14 1 0.06 0.03 -0.08 -0.47 0.14 0.25 -0.17 0.05 0.11 15 1 0.22 -0.09 -0.21 -0.15 0.00 0.17 -0.14 0.05 0.18 16 1 0.22 0.09 -0.21 0.15 0.00 -0.18 0.14 0.04 -0.18 17 1 0.06 -0.03 -0.08 0.47 0.14 -0.25 0.17 0.05 -0.10 18 6 -0.03 -0.03 0.02 -0.03 -0.02 0.03 -0.02 -0.01 0.06 19 1 0.07 0.09 -0.16 0.00 -0.04 -0.11 0.02 0.01 -0.05 20 1 0.15 -0.12 0.15 0.06 -0.03 0.11 0.07 0.02 0.15 21 6 -0.03 0.03 0.02 0.03 -0.02 -0.03 0.02 -0.01 -0.06 22 1 0.07 -0.09 -0.16 0.00 -0.04 0.10 -0.03 0.02 0.06 23 1 0.15 0.12 0.15 -0.06 -0.03 -0.11 -0.07 0.01 -0.15 19 20 21 A A A Frequencies -- 840.1721 855.6437 875.8243 Red. masses -- 2.2454 1.4315 3.2611 Frc consts -- 0.9338 0.6175 1.4738 IR Inten -- 0.0201 0.2019 20.3591 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.01 0.01 0.01 0.00 0.17 -0.08 2 1 -0.04 0.04 0.03 0.18 -0.12 -0.16 -0.35 0.38 0.20 3 6 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 0.17 0.08 4 1 -0.04 -0.04 0.03 0.18 0.12 -0.16 0.34 0.38 -0.19 5 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.13 -0.11 0.11 6 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 -0.11 7 6 0.00 0.00 0.01 0.01 0.00 0.00 0.00 -0.12 0.00 8 1 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.16 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 10 6 0.03 -0.08 0.05 -0.02 -0.05 0.05 0.00 -0.04 0.01 11 6 0.05 -0.01 0.05 -0.02 -0.01 0.04 -0.04 0.02 0.03 12 6 0.05 0.01 0.05 -0.01 0.01 0.04 0.04 0.02 -0.03 13 6 0.03 0.08 0.05 -0.02 0.05 0.05 0.00 -0.04 -0.01 14 1 0.01 -0.07 0.24 -0.14 -0.03 0.18 0.21 -0.07 -0.09 15 1 0.03 0.02 0.09 0.26 0.01 -0.15 0.13 0.01 -0.09 16 1 0.03 -0.02 0.09 0.26 -0.01 -0.14 -0.14 0.01 0.10 17 1 0.01 0.07 0.24 -0.14 0.03 0.18 -0.21 -0.07 0.09 18 6 -0.11 0.14 -0.10 0.05 0.06 -0.08 0.02 0.01 0.01 19 1 0.08 0.41 -0.35 -0.13 -0.18 0.17 0.01 0.04 0.05 20 1 0.21 -0.15 0.06 -0.22 0.31 -0.21 0.00 0.03 0.00 21 6 -0.11 -0.14 -0.10 0.04 -0.06 -0.08 -0.02 0.01 -0.01 22 1 0.08 -0.41 -0.35 -0.13 0.17 0.17 -0.01 0.03 -0.06 23 1 0.21 0.15 0.06 -0.22 -0.31 -0.21 0.01 0.03 0.00 22 23 24 A A A Frequencies -- 924.8051 948.6922 961.8723 Red. masses -- 2.2213 3.1666 1.2951 Frc consts -- 1.1193 1.6792 0.7060 IR Inten -- 0.6114 48.4096 1.6058 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 -0.04 -0.01 -0.03 0.00 -0.03 0.03 2 1 -0.01 0.10 0.11 -0.39 -0.20 -0.06 0.13 -0.20 -0.15 3 6 -0.03 0.00 -0.01 0.04 -0.01 0.03 0.00 0.03 0.03 4 1 0.01 0.10 -0.11 0.39 -0.19 0.06 0.12 0.20 -0.15 5 8 0.01 -0.04 0.01 0.03 0.16 0.03 -0.01 0.02 -0.01 6 8 -0.01 -0.04 -0.01 -0.03 0.16 -0.03 -0.01 -0.02 -0.01 7 6 0.00 0.06 0.00 0.00 -0.32 0.00 -0.01 0.00 -0.01 8 1 0.00 0.12 0.00 0.00 -0.47 0.00 0.00 0.00 0.00 9 1 0.00 0.05 0.00 0.00 -0.19 0.00 -0.02 0.00 -0.01 10 6 0.02 0.12 -0.09 0.00 0.03 -0.02 -0.05 0.00 0.06 11 6 -0.04 -0.04 -0.04 0.02 -0.01 -0.04 0.03 0.03 -0.05 12 6 0.04 -0.04 0.04 -0.02 -0.01 0.04 0.03 -0.02 -0.04 13 6 -0.01 0.12 0.09 0.00 0.03 0.02 -0.05 -0.01 0.06 14 1 0.05 0.11 -0.26 0.06 0.02 -0.08 0.50 -0.07 -0.15 15 1 -0.22 -0.24 -0.07 -0.22 -0.03 0.11 -0.26 0.10 0.21 16 1 0.22 -0.24 0.07 0.22 -0.03 -0.11 -0.23 -0.09 0.19 17 1 -0.05 0.11 0.25 -0.05 0.02 0.08 0.49 0.07 -0.16 18 6 -0.05 -0.04 -0.14 -0.01 -0.01 -0.04 0.00 0.04 -0.02 19 1 -0.09 -0.24 -0.28 -0.02 -0.06 -0.06 -0.03 -0.01 0.01 20 1 -0.05 -0.20 -0.21 0.00 -0.05 -0.05 -0.02 0.15 0.01 21 6 0.05 -0.04 0.14 0.01 -0.01 0.04 0.00 -0.04 -0.02 22 1 0.09 -0.24 0.28 0.02 -0.06 0.06 -0.03 0.02 0.01 23 1 0.05 -0.20 0.21 0.00 -0.05 0.05 -0.01 -0.15 0.02 25 26 27 A A A Frequencies -- 962.4942 1007.0644 1012.0979 Red. masses -- 1.7849 5.4120 1.7601 Frc consts -- 0.9742 3.2339 1.0623 IR Inten -- 12.9542 19.6503 7.3903 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.01 -0.21 0.06 -0.19 0.02 -0.02 -0.01 2 1 -0.07 -0.05 0.00 -0.15 0.24 -0.08 -0.08 0.01 0.05 3 6 0.01 -0.01 -0.01 -0.21 -0.06 -0.18 -0.02 -0.02 0.01 4 1 0.08 -0.03 -0.02 -0.15 -0.24 -0.08 0.08 0.01 -0.05 5 8 0.00 0.03 0.00 0.05 -0.17 0.02 0.01 0.01 0.00 6 8 0.00 0.02 0.00 0.05 0.16 0.02 -0.01 0.01 0.00 7 6 0.00 -0.03 0.00 0.27 0.00 0.27 0.00 -0.02 0.00 8 1 0.00 -0.06 0.00 0.27 0.00 0.26 0.00 -0.02 0.00 9 1 0.00 -0.03 0.00 0.26 0.00 0.27 0.00 0.00 0.00 10 6 0.01 0.10 -0.01 -0.02 0.03 0.04 0.05 -0.09 -0.04 11 6 -0.03 -0.04 0.12 0.00 0.01 -0.03 -0.08 0.06 -0.05 12 6 0.03 -0.04 -0.12 0.00 0.00 -0.03 0.08 0.06 0.05 13 6 -0.01 0.10 0.02 -0.02 -0.03 0.04 -0.05 -0.09 0.04 14 1 -0.11 0.11 -0.01 0.23 -0.01 -0.02 -0.49 0.00 0.33 15 1 0.50 -0.13 -0.32 -0.08 0.01 0.03 0.15 -0.03 -0.27 16 1 -0.53 -0.14 0.34 -0.09 -0.01 0.04 -0.15 -0.02 0.27 17 1 0.16 0.12 0.00 0.24 0.00 -0.03 0.48 0.00 -0.33 18 6 -0.02 -0.04 0.06 0.01 0.02 -0.01 -0.02 0.03 -0.08 19 1 0.02 -0.06 -0.09 -0.02 -0.04 0.00 -0.04 0.01 -0.05 20 1 0.06 -0.07 0.12 -0.04 0.12 0.00 -0.01 0.05 -0.06 21 6 0.02 -0.04 -0.06 0.01 -0.02 0.00 0.02 0.03 0.08 22 1 -0.02 -0.06 0.09 -0.02 0.04 0.00 0.04 0.01 0.05 23 1 -0.06 -0.08 -0.12 -0.04 -0.12 0.00 0.01 0.05 0.06 28 29 30 A A A Frequencies -- 1022.2390 1053.6270 1071.1444 Red. masses -- 2.7682 1.9942 2.0400 Frc consts -- 1.7044 1.3043 1.3791 IR Inten -- 5.1875 5.9494 96.9870 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 0.03 -0.01 0.03 -0.04 0.11 -0.03 2 1 -0.01 0.13 0.09 0.06 0.00 0.03 0.29 0.50 0.17 3 6 0.01 -0.02 0.00 -0.03 -0.01 -0.03 -0.04 -0.11 -0.03 4 1 -0.01 -0.13 0.08 -0.06 0.00 -0.03 0.29 -0.50 0.16 5 8 0.01 0.00 0.01 0.02 0.01 0.01 0.07 0.00 0.06 6 8 0.01 0.00 0.01 -0.02 0.01 -0.01 0.08 0.00 0.06 7 6 -0.03 0.00 -0.03 0.00 -0.02 0.00 -0.12 0.00 -0.13 8 1 -0.03 0.00 -0.03 0.00 0.02 0.00 -0.12 0.00 -0.11 9 1 -0.01 0.00 -0.02 0.00 0.05 0.00 -0.09 0.00 -0.11 10 6 0.05 0.13 -0.02 0.07 0.04 -0.05 -0.03 0.00 0.04 11 6 -0.11 0.11 -0.07 0.03 -0.02 0.06 0.01 -0.03 0.00 12 6 -0.11 -0.11 -0.07 -0.03 -0.02 -0.06 0.01 0.03 0.00 13 6 0.05 -0.14 -0.02 -0.07 0.04 0.05 -0.03 0.00 0.04 14 1 0.15 0.16 0.33 -0.13 0.07 0.06 0.14 -0.03 -0.08 15 1 0.03 0.07 -0.21 0.00 -0.01 0.08 -0.05 -0.08 0.01 16 1 0.03 -0.07 -0.21 0.00 -0.01 -0.08 -0.05 0.08 0.01 17 1 0.15 -0.17 0.33 0.13 0.07 -0.06 0.14 0.03 -0.08 18 6 0.03 0.15 0.06 0.17 -0.01 -0.01 -0.01 -0.01 -0.02 19 1 0.05 0.32 0.23 -0.02 -0.13 0.44 -0.03 -0.10 -0.06 20 1 0.03 0.17 0.06 -0.25 0.05 -0.38 0.00 0.12 0.05 21 6 0.03 -0.15 0.06 -0.17 -0.01 0.01 -0.01 0.01 -0.02 22 1 0.05 -0.32 0.23 0.02 -0.13 -0.44 -0.03 0.10 -0.06 23 1 0.03 -0.17 0.06 0.25 0.05 0.38 0.00 -0.12 0.05 31 32 33 A A A Frequencies -- 1095.3104 1111.4538 1158.1774 Red. masses -- 3.1548 1.7231 1.4830 Frc consts -- 2.2299 1.2541 1.1721 IR Inten -- 0.6404 0.6258 6.9878 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 0.21 -0.01 0.01 0.00 0.02 0.01 0.01 2 1 0.59 -0.11 -0.04 0.03 0.03 0.00 0.02 0.01 0.01 3 6 -0.13 0.00 -0.21 -0.01 -0.01 0.00 0.02 -0.01 0.01 4 1 -0.58 -0.12 0.04 0.03 -0.03 0.00 0.02 -0.01 0.01 5 8 0.10 0.04 0.10 0.01 0.00 0.00 0.02 -0.01 -0.05 6 8 -0.10 0.04 -0.10 0.01 0.00 0.00 0.02 0.01 -0.05 7 6 0.00 -0.12 0.00 -0.01 0.00 -0.01 -0.12 0.00 0.14 8 1 0.00 0.16 0.00 -0.01 0.00 -0.01 -0.27 0.00 -0.65 9 1 0.00 0.19 0.00 -0.01 0.00 -0.01 0.61 0.00 0.29 10 6 -0.02 -0.01 0.02 0.04 0.00 0.06 0.00 0.00 0.00 11 6 -0.02 0.01 -0.01 -0.04 0.10 -0.03 0.00 0.00 0.00 12 6 0.02 0.01 0.01 -0.04 -0.10 -0.03 0.00 0.00 0.00 13 6 0.02 -0.01 -0.02 0.04 -0.01 0.06 0.00 0.00 0.00 14 1 0.04 -0.03 -0.02 0.10 0.03 0.31 0.02 0.00 0.02 15 1 0.01 0.01 -0.02 0.13 0.47 0.10 -0.01 -0.02 -0.01 16 1 -0.01 0.01 0.02 0.13 -0.47 0.10 -0.01 0.02 -0.01 17 1 -0.04 -0.03 0.01 0.10 -0.03 0.31 0.02 0.00 0.02 18 6 -0.04 0.00 0.01 -0.02 -0.11 -0.05 0.00 0.00 0.00 19 1 0.01 0.04 -0.09 -0.01 -0.16 -0.12 -0.01 -0.03 -0.02 20 1 0.05 -0.01 0.08 -0.03 -0.24 -0.12 0.01 0.03 0.02 21 6 0.04 0.00 -0.01 -0.02 0.11 -0.05 0.00 0.00 0.00 22 1 -0.01 0.05 0.09 -0.01 0.16 -0.12 -0.01 0.03 -0.02 23 1 -0.05 -0.01 -0.08 -0.03 0.24 -0.11 0.01 -0.03 0.02 34 35 36 A A A Frequencies -- 1184.5336 1184.7898 1206.2030 Red. masses -- 1.1419 1.1712 1.8406 Frc consts -- 0.9440 0.9687 1.5778 IR Inten -- 45.3766 1.6180 208.3131 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.01 0.00 0.00 0.00 -0.06 -0.05 -0.05 2 1 0.00 0.03 0.05 0.00 0.00 0.00 -0.31 -0.31 -0.18 3 6 0.03 -0.01 0.01 0.01 0.00 0.00 -0.06 0.05 -0.05 4 1 0.00 -0.03 0.04 0.00 -0.01 0.01 -0.31 0.31 -0.18 5 8 -0.03 0.00 -0.02 -0.01 0.00 0.00 0.10 0.02 0.08 6 8 -0.03 0.00 -0.02 -0.01 0.00 0.00 0.10 -0.02 0.08 7 6 0.04 0.00 0.01 0.01 0.00 0.00 -0.09 0.00 -0.06 8 1 0.04 0.00 0.06 0.01 0.02 0.01 -0.09 0.00 -0.09 9 1 -0.05 0.00 -0.01 -0.01 -0.02 0.00 0.03 0.00 -0.03 10 6 0.03 0.01 0.02 -0.04 -0.03 -0.05 -0.01 -0.01 0.00 11 6 -0.02 -0.02 -0.02 0.02 0.03 0.01 0.00 -0.01 0.00 12 6 -0.01 0.01 -0.01 -0.02 0.04 -0.02 0.00 0.01 0.00 13 6 0.01 0.00 0.00 0.05 -0.04 0.05 -0.01 0.01 0.00 14 1 0.23 0.03 0.44 -0.25 -0.04 -0.38 0.10 0.00 0.18 15 1 -0.20 -0.44 -0.18 0.13 0.28 0.11 -0.10 -0.23 -0.09 16 1 -0.14 0.31 -0.12 -0.19 0.42 -0.17 -0.10 0.23 -0.09 17 1 0.13 -0.01 0.28 0.32 -0.05 0.52 0.10 0.00 0.18 18 6 -0.01 -0.01 0.00 -0.01 -0.01 -0.01 0.02 0.00 0.01 19 1 -0.06 -0.27 -0.18 -0.02 -0.11 -0.07 0.02 0.01 0.02 20 1 0.02 0.04 0.06 0.00 -0.10 -0.04 -0.07 -0.27 -0.20 21 6 -0.01 0.02 0.00 0.00 -0.01 0.01 0.02 0.00 0.01 22 1 -0.06 0.29 -0.19 0.00 0.00 0.00 0.02 -0.01 0.02 23 1 0.01 -0.01 0.04 0.01 -0.11 0.05 -0.07 0.27 -0.20 37 38 39 A A A Frequencies -- 1208.0877 1236.3031 1298.8916 Red. masses -- 1.0527 1.1805 1.0918 Frc consts -- 0.9053 1.0631 1.0853 IR Inten -- 0.0165 22.2948 3.1953 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.01 -0.01 -0.03 0.01 0.01 0.01 2 1 -0.02 -0.03 -0.02 -0.21 -0.15 -0.07 -0.03 -0.05 -0.02 3 6 0.00 0.00 0.01 -0.01 0.01 -0.03 -0.01 0.01 -0.01 4 1 0.02 -0.03 0.02 -0.21 0.15 -0.07 0.03 -0.05 0.02 5 8 -0.02 0.01 0.02 0.03 0.01 0.03 0.00 0.00 0.00 6 8 0.02 0.01 -0.02 0.03 -0.01 0.03 0.00 0.00 0.00 7 6 0.00 -0.03 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 8 1 0.00 0.71 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 9 1 0.00 -0.70 0.00 -0.02 0.00 -0.02 0.00 0.03 0.00 10 6 0.00 0.00 0.00 0.04 0.01 -0.02 -0.02 0.00 0.01 11 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 12 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 13 6 0.00 0.00 0.00 0.04 -0.01 -0.02 0.02 0.00 -0.01 14 1 0.01 0.00 0.01 -0.10 0.02 -0.03 -0.01 -0.01 -0.04 15 1 0.00 -0.01 0.00 0.05 0.14 0.05 0.02 0.02 0.00 16 1 0.00 -0.01 0.00 0.05 -0.14 0.05 -0.02 0.02 0.00 17 1 -0.01 0.00 -0.01 -0.10 -0.02 -0.03 0.01 -0.01 0.04 18 6 0.00 0.00 0.00 -0.04 0.00 0.00 0.05 -0.01 -0.02 19 1 0.00 -0.01 0.00 -0.06 -0.22 -0.21 -0.07 -0.40 -0.14 20 1 0.00 0.01 0.00 0.11 0.41 0.33 0.04 0.51 0.21 21 6 0.00 0.00 0.00 -0.04 0.00 0.00 -0.05 -0.01 0.02 22 1 0.00 -0.01 0.00 -0.06 0.22 -0.21 0.07 -0.40 0.14 23 1 0.00 0.01 0.00 0.10 -0.41 0.33 -0.04 0.51 -0.21 40 41 42 A A A Frequencies -- 1307.2778 1318.7103 1371.3546 Red. masses -- 1.2655 1.9468 1.3132 Frc consts -- 1.2742 1.9947 1.4551 IR Inten -- 0.0002 6.0260 0.8593 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.06 -0.05 0.02 0.03 -0.01 0.00 0.00 0.00 2 1 0.38 0.46 0.23 -0.16 -0.08 -0.04 0.00 0.00 0.00 3 6 0.06 -0.06 0.05 0.02 -0.03 -0.01 0.00 0.00 0.00 4 1 -0.38 0.46 -0.23 -0.16 0.08 -0.04 0.00 0.00 0.00 5 8 0.01 0.03 0.03 0.00 0.01 0.00 0.00 0.00 0.00 6 8 -0.01 0.03 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 7 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.25 0.00 0.01 0.00 0.03 0.00 -0.03 0.00 9 1 0.00 -0.28 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 10 6 0.00 0.00 0.00 0.05 -0.02 0.10 -0.02 -0.01 -0.03 11 6 0.00 0.00 0.00 -0.05 -0.05 -0.05 -0.02 -0.04 -0.02 12 6 0.00 0.00 0.00 -0.05 0.05 -0.05 0.02 -0.04 0.02 13 6 0.00 0.00 0.00 0.05 0.02 0.10 0.02 -0.01 0.03 14 1 0.00 0.00 0.00 -0.02 -0.02 0.02 0.17 -0.01 0.28 15 1 0.01 0.01 0.00 -0.09 -0.14 -0.09 0.11 0.24 0.09 16 1 -0.01 0.01 0.00 -0.09 0.14 -0.09 -0.11 0.24 -0.09 17 1 0.00 0.00 0.00 -0.02 0.02 0.02 -0.17 -0.01 -0.28 18 6 0.00 0.00 -0.01 -0.01 -0.12 -0.08 0.02 0.08 0.06 19 1 -0.01 -0.04 -0.01 0.09 0.42 0.34 -0.06 -0.36 -0.27 20 1 0.01 0.05 0.03 0.07 0.22 0.17 -0.08 -0.24 -0.19 21 6 0.00 0.00 0.01 -0.01 0.12 -0.08 -0.02 0.08 -0.06 22 1 0.01 -0.04 0.01 0.09 -0.42 0.34 0.06 -0.36 0.27 23 1 -0.01 0.05 -0.03 0.07 -0.23 0.18 0.08 -0.24 0.18 43 44 45 A A A Frequencies -- 1403.4403 1453.8246 1464.5467 Red. masses -- 1.5892 2.5660 1.3329 Frc consts -- 1.8442 3.1955 1.6845 IR Inten -- 2.7749 81.0589 4.2243 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.07 0.21 0.01 -0.04 -0.03 -0.03 2 1 -0.01 0.00 0.01 -0.39 -0.15 -0.17 0.10 0.13 0.05 3 6 0.00 0.00 0.00 0.06 -0.21 0.01 0.04 -0.03 0.03 4 1 0.01 0.00 -0.01 -0.38 0.15 -0.17 -0.10 0.14 -0.05 5 8 0.00 0.00 0.00 -0.02 0.03 0.00 -0.04 0.02 -0.03 6 8 0.00 0.00 0.00 -0.02 -0.03 0.00 0.04 0.02 0.03 7 6 0.00 -0.01 0.00 0.02 0.00 0.02 0.00 -0.12 0.00 8 1 0.00 0.04 0.00 0.02 -0.01 -0.01 0.00 0.64 0.00 9 1 0.00 0.04 0.00 -0.02 -0.01 0.01 0.00 0.70 0.00 10 6 -0.04 0.04 -0.09 0.02 0.05 0.08 0.00 0.00 0.00 11 6 -0.01 -0.06 0.00 -0.04 -0.06 -0.03 0.00 0.00 0.00 12 6 0.01 -0.06 0.00 -0.03 0.06 -0.03 0.00 0.00 0.00 13 6 0.04 0.04 0.09 0.02 -0.05 0.08 0.00 0.00 0.00 14 1 0.21 0.05 0.30 -0.04 0.03 -0.27 -0.01 0.00 -0.01 15 1 0.20 0.39 0.16 0.05 0.07 0.00 0.00 -0.01 -0.01 16 1 -0.20 0.39 -0.16 0.05 -0.07 0.00 0.00 -0.01 0.01 17 1 -0.21 0.05 -0.30 -0.04 -0.03 -0.27 0.01 0.00 0.00 18 6 -0.03 -0.05 -0.09 0.01 0.07 0.00 0.00 0.01 0.00 19 1 0.01 0.24 0.16 -0.07 -0.20 -0.11 -0.02 -0.05 0.00 20 1 0.07 0.16 0.11 -0.02 -0.24 -0.17 0.02 -0.02 0.01 21 6 0.03 -0.05 0.09 0.01 -0.07 0.00 0.00 0.01 0.00 22 1 -0.01 0.24 -0.16 -0.07 0.20 -0.11 0.02 -0.05 0.00 23 1 -0.07 0.16 -0.11 -0.02 0.24 -0.17 -0.02 -0.02 -0.01 46 47 48 A A A Frequencies -- 1482.8101 1521.1390 1540.2782 Red. masses -- 1.9115 1.1015 1.2955 Frc consts -- 2.4762 1.5017 1.8108 IR Inten -- 17.0369 1.3319 6.2126 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.07 0.00 0.00 0.00 0.00 0.01 0.06 0.01 2 1 0.11 0.04 0.06 -0.01 -0.01 0.00 -0.06 -0.03 -0.05 3 6 -0.01 0.07 0.00 0.00 0.00 0.00 0.01 -0.06 0.01 4 1 0.11 -0.04 0.06 0.01 -0.01 0.00 -0.06 0.03 -0.05 5 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 6 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 7 6 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 8 1 0.00 0.00 0.01 0.00 -0.03 0.00 0.01 0.00 0.08 9 1 0.01 0.00 0.00 0.00 -0.02 0.00 0.09 0.00 0.02 10 6 0.09 0.00 0.12 -0.01 -0.01 -0.01 -0.02 -0.02 -0.02 11 6 -0.02 0.11 -0.03 0.02 0.01 0.02 0.02 0.06 0.02 12 6 -0.02 -0.11 -0.03 -0.02 0.01 -0.02 0.02 -0.06 0.02 13 6 0.09 0.00 0.12 0.01 -0.01 0.01 -0.02 0.02 -0.02 14 1 -0.30 0.00 -0.41 0.02 -0.01 0.02 0.00 -0.02 0.03 15 1 -0.20 -0.23 -0.18 -0.02 -0.06 -0.01 -0.03 -0.05 -0.02 16 1 -0.20 0.23 -0.18 0.02 -0.06 0.01 -0.03 0.05 -0.02 17 1 -0.30 0.00 -0.41 -0.02 -0.01 -0.02 0.00 0.02 0.03 18 6 -0.01 0.03 -0.01 -0.01 0.04 -0.04 0.01 -0.04 0.05 19 1 -0.01 -0.09 -0.17 -0.23 -0.26 0.37 0.23 0.26 -0.34 20 1 -0.06 -0.05 -0.10 0.36 -0.25 0.21 -0.35 0.26 -0.18 21 6 -0.01 -0.03 -0.01 0.01 0.04 0.04 0.01 0.04 0.05 22 1 -0.01 0.09 -0.17 0.23 -0.26 -0.37 0.23 -0.26 -0.34 23 1 -0.06 0.05 -0.10 -0.36 -0.25 -0.21 -0.35 -0.26 -0.18 49 50 51 A A A Frequencies -- 1559.5840 1583.0549 1601.7094 Red. masses -- 2.9916 1.0961 3.6476 Frc consts -- 4.2871 1.6184 5.5134 IR Inten -- 8.0815 7.1345 1.9659 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.13 0.01 0.01 0.00 0.00 0.01 0.00 0.00 2 1 -0.09 -0.06 -0.14 0.00 0.00 0.01 -0.02 0.00 0.01 3 6 0.00 -0.13 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 4 1 -0.09 0.06 -0.14 0.00 0.00 0.01 0.02 0.00 -0.01 5 8 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 6 8 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 7 6 0.01 0.00 0.01 -0.06 0.00 -0.06 0.00 0.00 0.00 8 1 0.00 0.00 -0.04 0.09 0.00 0.68 0.00 0.00 0.00 9 1 -0.03 0.00 0.00 0.70 0.00 0.12 0.00 0.00 0.00 10 6 -0.05 -0.08 -0.06 0.00 0.00 0.00 0.14 0.08 0.17 11 6 0.07 0.22 0.05 0.00 0.00 0.00 -0.15 -0.12 -0.16 12 6 0.07 -0.22 0.05 0.00 0.00 0.00 0.16 -0.12 0.16 13 6 -0.05 0.08 -0.06 0.00 0.00 0.00 -0.15 0.08 -0.17 14 1 -0.06 -0.09 -0.02 0.00 0.00 0.00 -0.14 0.10 -0.25 15 1 -0.15 -0.21 -0.10 0.00 0.00 0.00 0.09 0.44 0.04 16 1 -0.15 0.21 -0.10 0.00 0.00 0.00 -0.09 0.45 -0.04 17 1 -0.06 0.09 -0.02 0.00 0.00 0.00 0.14 0.10 0.25 18 6 -0.01 -0.01 -0.03 0.00 0.01 0.00 0.02 0.00 0.03 19 1 -0.14 -0.07 0.37 -0.03 -0.04 0.03 -0.04 -0.01 0.23 20 1 0.28 -0.08 0.22 0.04 -0.03 0.03 0.11 -0.06 0.09 21 6 -0.01 0.01 -0.03 0.00 -0.01 0.00 -0.02 0.00 -0.03 22 1 -0.14 0.07 0.37 -0.03 0.04 0.03 0.04 -0.01 -0.23 23 1 0.28 0.09 0.22 0.04 0.03 0.03 -0.11 -0.06 -0.09 52 53 54 A A A Frequencies -- 3017.4036 3020.9608 3036.3286 Red. masses -- 1.0737 1.0553 1.0695 Frc consts -- 5.7595 5.6742 5.8095 IR Inten -- 20.5778 106.8557 72.4679 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 1 0.00 0.00 0.00 0.00 -0.01 0.01 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 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.03 0.00 -0.06 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.52 0.00 -0.12 0.01 0.00 0.00 9 1 0.00 0.00 0.00 -0.19 0.00 0.82 -0.01 0.00 0.05 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 15 1 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 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 18 6 -0.03 -0.02 0.04 0.00 0.00 0.00 0.02 0.02 -0.04 19 1 -0.12 0.04 -0.02 -0.04 0.01 -0.01 0.19 -0.07 0.04 20 1 0.46 0.22 -0.47 0.02 0.01 -0.01 -0.45 -0.21 0.45 21 6 0.03 -0.02 -0.04 0.00 0.00 0.00 0.02 -0.02 -0.04 22 1 0.12 0.04 0.02 -0.04 -0.01 -0.01 0.19 0.07 0.04 23 1 -0.46 0.22 0.47 0.02 -0.01 -0.02 -0.45 0.21 0.46 55 56 57 A A A Frequencies -- 3061.1699 3069.0901 3087.3672 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1578 6.0494 6.1417 IR Inten -- 86.3769 7.6600 35.9316 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 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.08 0.00 0.06 0.00 0.00 0.00 -0.01 0.00 0.01 8 1 0.83 0.00 -0.15 0.00 0.00 0.00 0.05 0.00 -0.01 9 1 0.09 0.00 -0.50 0.00 0.00 0.00 0.02 0.00 -0.09 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.01 0.00 0.00 0.02 0.00 0.00 0.03 0.00 15 1 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 1 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 18 6 -0.01 0.00 0.00 -0.06 0.02 -0.01 0.06 -0.02 0.00 19 1 0.06 -0.02 0.02 0.63 -0.25 0.18 -0.60 0.24 -0.18 20 1 0.00 0.00 0.00 0.07 0.04 -0.09 -0.12 -0.07 0.14 21 6 0.00 0.00 0.00 0.06 0.02 0.01 0.06 0.02 0.00 22 1 0.06 0.02 0.02 -0.62 -0.24 -0.18 -0.61 -0.24 -0.18 23 1 0.00 0.00 0.00 -0.06 0.04 0.08 -0.12 0.07 0.14 58 59 60 A A A Frequencies -- 3153.4875 3159.2490 3171.8824 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3508 6.3937 6.4743 IR Inten -- 4.9189 5.7985 49.5603 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 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 -0.04 0.00 -0.01 -0.05 0.00 -0.01 -0.04 0.00 11 6 -0.02 0.02 -0.03 -0.01 0.01 -0.02 0.02 -0.02 0.03 12 6 0.02 0.02 0.03 -0.01 -0.01 -0.02 -0.02 -0.02 -0.03 13 6 0.01 -0.04 0.00 -0.01 0.05 0.00 0.01 -0.04 0.00 14 1 0.05 0.50 -0.04 0.07 0.63 -0.06 0.05 0.48 -0.04 15 1 0.25 -0.25 0.35 0.15 -0.15 0.21 -0.25 0.25 -0.36 16 1 -0.25 -0.25 -0.35 0.15 0.15 0.22 0.25 0.25 0.36 17 1 -0.05 0.50 0.05 0.07 -0.63 -0.06 -0.05 0.49 0.04 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.02 0.01 -0.01 0.03 -0.01 0.01 -0.01 0.00 -0.01 20 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.02 0.01 0.01 0.03 0.01 0.01 0.01 0.00 0.01 23 1 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.01 61 62 63 A A A Frequencies -- 3185.8061 3290.8949 3307.6490 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9544 7.0986 IR Inten -- 30.7691 0.0869 1.5882 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.04 -0.05 -0.02 0.04 -0.04 2 1 0.00 0.00 0.00 0.18 -0.44 0.54 0.17 -0.42 0.51 3 6 0.00 0.00 0.00 0.02 0.04 0.04 -0.02 -0.04 -0.05 4 1 0.00 0.00 0.00 -0.18 -0.42 -0.52 0.18 0.44 0.54 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 10 6 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.03 -0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.32 -0.32 0.45 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 1 -0.03 0.30 0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.01 0.00 -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 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 8 and mass 15.99491 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 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 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 -- 944.856371782.090061902.42809 X 0.99987 0.00000 0.01598 Y 0.00001 1.00000 -0.00022 Z -0.01598 0.00022 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 1.01271 0.94865 1 imaginary frequencies ignored. Zero-point vibrational energy 509185.6 (Joules/Mol) 121.69827 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.70 177.02 194.41 248.90 287.76 (Kelvin) 351.42 400.50 531.83 730.66 776.19 853.08 857.00 1017.79 1072.97 1126.41 1168.28 1201.27 1208.82 1231.08 1260.11 1330.59 1364.95 1383.92 1384.81 1448.94 1456.18 1470.77 1515.93 1541.14 1575.91 1599.13 1666.36 1704.28 1704.65 1735.45 1738.17 1778.76 1868.81 1880.88 1897.33 1973.07 2019.23 2091.73 2107.15 2133.43 2188.58 2216.11 2243.89 2277.66 2304.50 4341.37 4346.48 4368.59 4404.34 4415.73 4442.03 4537.16 4545.45 4563.63 4583.66 4734.86 4758.96 Zero-point correction= 0.193939 (Hartree/Particle) Thermal correction to Energy= 0.203260 Thermal correction to Enthalpy= 0.204204 Thermal correction to Gibbs Free Energy= 0.159501 Sum of electronic and zero-point Energies= -500.294730 Sum of electronic and thermal Energies= -500.285409 Sum of electronic and thermal Enthalpies= -500.284465 Sum of electronic and thermal Free Energies= -500.329168 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.547 36.600 94.084 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 23.566 Vibration 1 0.604 1.950 3.484 Vibration 2 0.610 1.930 3.052 Vibration 3 0.613 1.918 2.872 Vibration 4 0.627 1.876 2.403 Vibration 5 0.638 1.840 2.133 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 0.431164D-73 -73.365358 -168.929979 Total V=0 0.691816D+16 15.839990 36.472926 Vib (Bot) 0.912882D-87 -87.039585 -200.416052 Vib (Bot) 1 0.208446D+01 0.318994 0.734510 Vib (Bot) 2 0.165983D+01 0.220065 0.506717 Vib (Bot) 3 0.150676D+01 0.178043 0.409958 Vib (Bot) 4 0.116378D+01 0.065872 0.151675 Vib (Bot) 5 0.996950D+00 -0.001326 -0.003054 Vib (Bot) 6 0.801225D+00 -0.096246 -0.221614 Vib (Bot) 7 0.691280D+00 -0.160346 -0.369211 Vib (Bot) 8 0.492651D+00 -0.307461 -0.707954 Vib (Bot) 9 0.321377D+00 -0.492985 -1.135140 Vib (Bot) 10 0.293828D+00 -0.531907 -1.224760 Vib (Bot) 11 0.253671D+00 -0.595729 -1.371717 Vib (Bot) 12 0.251808D+00 -0.598931 -1.379089 Vib (V=0) 0.146475D+03 2.165763 4.986853 Vib (V=0) 1 0.264359D+01 0.422194 0.972138 Vib (V=0) 2 0.223351D+01 0.348987 0.803573 Vib (V=0) 3 0.208755D+01 0.319637 0.735990 Vib (V=0) 4 0.176664D+01 0.247149 0.569082 Vib (V=0) 5 0.161531D+01 0.208255 0.479525 Vib (V=0) 6 0.144444D+01 0.159699 0.367720 Vib (V=0) 7 0.135315D+01 0.131346 0.302436 Vib (V=0) 8 0.120193D+01 0.079879 0.183928 Vib (V=0) 9 0.109438D+01 0.039167 0.090185 Vib (V=0) 10 0.107994D+01 0.033401 0.076909 Vib (V=0) 11 0.106067D+01 0.025580 0.058899 Vib (V=0) 12 0.105983D+01 0.025235 0.058106 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.640690D+06 5.806648 13.370302 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047225 0.000000702 -0.000016912 2 1 -0.000012833 0.000000209 0.000010258 3 6 -0.000053473 -0.000007963 0.000016807 4 1 0.000011849 -0.000000031 -0.000011104 5 8 0.000012214 0.000001751 -0.000003242 6 8 -0.000009173 0.000001604 0.000003613 7 6 0.000000400 0.000003147 -0.000000292 8 1 -0.000000124 0.000003730 -0.000000428 9 1 -0.000003852 -0.000000104 0.000002710 10 6 -0.000031102 -0.000009474 0.000010120 11 6 0.000027036 0.000002977 0.000006581 12 6 -0.000029180 0.000005537 -0.000005854 13 6 0.000037225 -0.000008455 -0.000008704 14 1 0.000008673 -0.000001724 -0.000006729 15 1 0.000001569 0.000000697 -0.000001608 16 1 -0.000000846 0.000001204 0.000001037 17 1 -0.000010195 -0.000001812 0.000004893 18 6 -0.000001010 0.000002226 0.000014361 19 1 -0.000003137 -0.000000263 -0.000007836 20 1 0.000001281 0.000000939 -0.000000539 21 6 0.000000459 0.000002914 -0.000007414 22 1 0.000006740 0.000001814 -0.000001499 23 1 0.000000252 0.000000373 0.000001783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053473 RMS 0.000012980 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000017638 RMS 0.000003500 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 --- -0.03190 0.00087 0.00111 0.00176 0.00430 Eigenvalues --- 0.00508 0.01274 0.01368 0.01441 0.01594 Eigenvalues --- 0.01687 0.01858 0.02067 0.02137 0.02234 Eigenvalues --- 0.02574 0.02661 0.03099 0.03272 0.03677 Eigenvalues --- 0.03991 0.04145 0.04595 0.04651 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 0.12618 0.15482 0.16307 Eigenvalues --- 0.18372 0.18746 0.23372 0.24268 0.26918 Eigenvalues --- 0.27588 0.29673 0.30157 0.30787 0.32285 Eigenvalues --- 0.32447 0.32888 0.34622 0.35303 0.35333 Eigenvalues --- 0.35475 0.35567 0.36577 0.38193 0.38371 Eigenvalues --- 0.41331 0.41741 0.43946 Eigenvectors required to have negative eigenvalues: R4 R7 D2 D4 D10 1 0.56592 0.56482 0.16962 -0.16957 -0.14504 D23 D3 D7 R2 D54 1 0.14488 0.11842 -0.11836 -0.11436 0.11061 Angle between quadratic step and forces= 67.79 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00033228 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03580 0.00000 0.00000 -0.00005 -0.00005 2.03575 R2 2.62524 0.00000 0.00000 0.00001 0.00001 2.62525 R3 2.63242 0.00000 0.00000 -0.00021 -0.00021 2.63221 R4 4.37378 0.00000 0.00000 0.00206 0.00206 4.37584 R5 2.03569 0.00001 0.00000 0.00005 0.00005 2.03574 R6 2.63197 0.00001 0.00000 0.00023 0.00023 2.63220 R7 4.37794 -0.00001 0.00000 -0.00199 -0.00199 4.37595 R8 2.69187 0.00000 0.00000 -0.00007 -0.00007 2.69180 R9 2.69172 0.00000 0.00000 0.00007 0.00007 2.69179 R10 2.07493 0.00000 0.00000 -0.00002 -0.00002 2.07491 R11 2.07617 0.00000 0.00000 0.00002 0.00002 2.07618 R12 4.44251 0.00000 0.00000 -0.00134 -0.00134 4.44116 R13 4.44273 -0.00001 0.00000 -0.00158 -0.00158 4.44115 R14 2.62043 -0.00002 0.00000 -0.00013 -0.00013 2.62030 R15 2.05805 0.00000 0.00000 -0.00001 -0.00001 2.05804 R16 2.86325 -0.00001 0.00000 -0.00009 -0.00009 2.86316 R17 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R18 2.05658 0.00000 0.00000 0.00001 0.00001 2.05659 R19 2.62017 0.00002 0.00000 0.00012 0.00012 2.62029 R20 2.05660 0.00000 0.00000 -0.00001 -0.00001 2.05659 R21 2.05804 0.00000 0.00000 0.00001 0.00001 2.05804 R22 2.86307 0.00001 0.00000 0.00010 0.00010 2.86316 R23 2.07031 0.00000 0.00000 -0.00003 -0.00003 2.07028 R24 2.07661 0.00000 0.00000 -0.00002 -0.00002 2.07660 R25 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R26 2.07026 0.00000 0.00000 0.00002 0.00002 2.07028 R27 2.07658 0.00000 0.00000 0.00002 0.00002 2.07660 A1 2.21817 0.00000 0.00000 0.00036 0.00035 2.21853 A2 1.99431 0.00000 0.00000 0.00021 0.00021 1.99452 A3 1.54483 0.00000 0.00000 -0.00068 -0.00068 1.54415 A4 1.90206 0.00001 0.00000 0.00021 0.00021 1.90228 A5 1.86476 0.00000 0.00000 -0.00046 -0.00046 1.86430 A6 1.86565 0.00000 0.00000 -0.00008 -0.00008 1.86557 A7 2.21887 0.00000 0.00000 -0.00034 -0.00034 2.21854 A8 1.90251 -0.00001 0.00000 -0.00023 -0.00023 1.90228 A9 1.86383 0.00000 0.00000 0.00045 0.00045 1.86428 A10 1.99476 0.00000 0.00000 -0.00023 -0.00023 1.99452 A11 1.54345 0.00000 0.00000 0.00068 0.00068 1.54413 A12 1.86543 0.00000 0.00000 0.00015 0.00015 1.86558 A13 1.86543 0.00000 0.00000 0.00001 0.00001 1.86544 A14 1.86551 0.00000 0.00000 -0.00007 -0.00007 1.86544 A15 1.87434 0.00000 0.00000 -0.00002 -0.00002 1.87432 A16 1.91610 0.00000 0.00000 0.00006 0.00006 1.91615 A17 1.91782 0.00000 0.00000 0.00007 0.00007 1.91788 A18 1.91621 0.00000 0.00000 -0.00006 -0.00006 1.91615 A19 1.91796 0.00000 0.00000 -0.00007 -0.00007 1.91789 A20 1.92090 0.00000 0.00000 0.00002 0.00002 1.92092 A21 1.82352 0.00000 0.00000 0.00046 0.00046 1.82398 A22 1.82374 0.00000 0.00000 0.00025 0.00025 1.82399 A23 1.05513 0.00000 0.00000 0.00040 0.00040 1.05553 A24 1.72776 0.00000 0.00000 -0.00041 -0.00041 1.72735 A25 1.73926 0.00000 0.00000 -0.00003 -0.00003 1.73923 A26 1.63627 0.00000 0.00000 -0.00047 -0.00047 1.63580 A27 2.08075 0.00000 0.00000 0.00006 0.00006 2.08081 A28 2.09854 0.00000 0.00000 0.00024 0.00024 2.09877 A29 2.01633 0.00000 0.00000 0.00011 0.00011 2.01644 A30 2.06725 0.00001 0.00000 0.00015 0.00015 2.06741 A31 2.09945 0.00000 0.00000 -0.00007 -0.00007 2.09938 A32 2.09056 0.00000 0.00000 -0.00003 -0.00003 2.09053 A33 2.06756 -0.00001 0.00000 -0.00015 -0.00015 2.06741 A34 2.09052 0.00000 0.00000 0.00002 0.00002 2.09053 A35 2.09932 0.00000 0.00000 0.00007 0.00007 2.09938 A36 1.72692 0.00000 0.00000 0.00040 0.00040 1.72733 A37 1.73923 0.00000 0.00000 0.00002 0.00002 1.73924 A38 1.63534 0.00000 0.00000 0.00043 0.00043 1.63577 A39 2.08090 0.00000 0.00000 -0.00008 -0.00008 2.08082 A40 2.09898 0.00000 0.00000 -0.00020 -0.00020 2.09878 A41 2.01653 0.00000 0.00000 -0.00009 -0.00009 2.01644 A42 1.91103 0.00000 0.00000 -0.00004 -0.00004 1.91099 A43 1.87953 0.00000 0.00000 -0.00006 -0.00006 1.87947 A44 1.96749 0.00000 0.00000 0.00003 0.00003 1.96752 A45 1.84421 0.00000 0.00000 0.00006 0.00006 1.84427 A46 1.94893 0.00000 0.00000 0.00000 0.00000 1.94893 A47 1.90727 0.00000 0.00000 0.00001 0.00001 1.90728 A48 2.15597 0.00000 0.00000 -0.00029 -0.00029 2.15568 A49 1.96755 0.00000 0.00000 -0.00003 -0.00003 1.96752 A50 1.91105 0.00000 0.00000 -0.00005 -0.00005 1.91100 A51 1.87936 0.00000 0.00000 0.00010 0.00010 1.87947 A52 1.94889 0.00000 0.00000 0.00003 0.00003 1.94893 A53 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A54 1.84431 0.00000 0.00000 -0.00004 -0.00004 1.84427 A55 2.15567 0.00000 0.00000 0.00001 0.00001 2.15568 D1 -0.00225 0.00001 0.00000 0.00222 0.00222 -0.00003 D2 2.50683 0.00000 0.00000 0.00080 0.00080 2.50763 D3 -1.76689 0.00001 0.00000 0.00110 0.00110 -1.76580 D4 -2.50851 0.00000 0.00000 0.00086 0.00086 -2.50766 D5 0.00057 -0.00001 0.00000 -0.00057 -0.00057 0.00001 D6 2.01003 0.00000 0.00000 -0.00027 -0.00027 2.00976 D7 1.76468 0.00001 0.00000 0.00109 0.00109 1.76577 D8 -2.00942 0.00000 0.00000 -0.00033 -0.00033 -2.00975 D9 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00001 D10 -2.69466 0.00000 0.00000 -0.00112 -0.00112 -2.69578 D11 -0.09904 0.00001 0.00000 0.00011 0.00011 -0.09893 D12 1.91037 0.00000 0.00000 -0.00036 -0.00036 1.91001 D13 1.25610 0.00000 0.00000 0.00011 0.00011 1.25621 D14 -0.87121 0.00000 0.00000 0.00018 0.00018 -0.87103 D15 -2.90790 0.00000 0.00000 0.00018 0.00018 -2.90772 D16 -0.98660 0.00000 0.00000 0.00008 0.00008 -0.98653 D17 -3.11391 0.00000 0.00000 0.00014 0.00014 -3.11376 D18 1.13259 0.00000 0.00000 0.00014 0.00014 1.13273 D19 -3.02091 0.00000 0.00000 0.00010 0.00010 -3.02081 D20 1.13497 0.00000 0.00000 0.00017 0.00017 1.13513 D21 -0.90172 0.00000 0.00000 0.00017 0.00017 -0.90155 D22 0.09813 0.00001 0.00000 0.00079 0.00079 0.09892 D23 2.69628 0.00000 0.00000 -0.00047 -0.00047 2.69581 D24 -1.91030 0.00000 0.00000 0.00030 0.00030 -1.91000 D25 0.98643 0.00000 0.00000 0.00008 0.00008 0.98651 D26 3.11363 0.00000 0.00000 0.00012 0.00012 3.11375 D27 -1.13287 0.00000 0.00000 0.00012 0.00012 -1.13275 D28 -1.25632 0.00000 0.00000 0.00010 0.00010 -1.25622 D29 0.87088 0.00000 0.00000 0.00014 0.00014 0.87102 D30 2.90756 0.00000 0.00000 0.00014 0.00014 2.90770 D31 3.02068 0.00000 0.00000 0.00011 0.00011 3.02079 D32 -1.13530 0.00000 0.00000 0.00015 0.00015 -1.13515 D33 0.90138 0.00000 0.00000 0.00015 0.00015 0.90154 D34 -0.15767 0.00000 0.00000 -0.00072 -0.00072 -0.15839 D35 -2.24024 0.00000 0.00000 -0.00067 -0.00067 -2.24092 D36 1.92798 0.00000 0.00000 -0.00078 -0.00078 1.92720 D37 0.15802 0.00000 0.00000 0.00038 0.00038 0.15839 D38 2.24052 0.00000 0.00000 0.00040 0.00040 2.24092 D39 -1.92754 0.00000 0.00000 0.00034 0.00034 -1.92720 D40 -0.48262 0.00000 0.00000 0.00030 0.00030 -0.48232 D41 -1.57623 0.00000 0.00000 -0.00023 -0.00023 -1.57646 D42 1.57618 0.00000 0.00000 0.00028 0.00028 1.57646 D43 0.48257 0.00000 0.00000 -0.00026 -0.00026 0.48232 D44 -2.59470 0.00000 0.00000 0.00018 0.00018 -2.59452 D45 2.59488 0.00000 0.00000 -0.00036 -0.00036 2.59452 D46 -1.26778 0.00000 0.00000 -0.00001 -0.00001 -1.26779 D47 0.45431 0.00000 0.00000 0.00011 0.00011 0.45442 D48 1.26673 0.00000 0.00000 0.00102 0.00102 1.26775 D49 -0.45499 0.00000 0.00000 0.00055 0.00055 -0.45444 D50 1.13892 0.00000 0.00000 -0.00008 -0.00008 1.13884 D51 -1.75957 0.00000 0.00000 -0.00034 -0.00034 -1.75991 D52 2.99666 0.00000 0.00000 -0.00036 -0.00036 2.99630 D53 0.09817 0.00000 0.00000 -0.00062 -0.00062 0.09755 D54 -0.60160 0.00000 0.00000 0.00066 0.00066 -0.60094 D55 2.78309 0.00000 0.00000 0.00040 0.00040 2.78349 D56 -1.22199 0.00000 0.00000 -0.00019 -0.00019 -1.22218 D57 0.95885 0.00000 0.00000 -0.00020 -0.00020 0.95865 D58 2.95604 0.00000 0.00000 -0.00022 -0.00022 2.95582 D59 0.57015 0.00000 0.00000 -0.00091 -0.00091 0.56923 D60 2.75099 0.00000 0.00000 -0.00093 -0.00093 2.75006 D61 -1.53500 0.00000 0.00000 -0.00095 -0.00095 -1.53595 D62 -3.01206 0.00000 0.00000 0.00006 0.00006 -3.01200 D63 -0.83122 0.00000 0.00000 0.00005 0.00005 -0.83117 D64 1.16598 0.00000 0.00000 0.00003 0.00003 1.16601 D65 0.00056 -0.00001 0.00000 -0.00055 -0.00055 0.00001 D66 -2.89976 0.00000 0.00000 -0.00026 -0.00026 -2.90002 D67 2.90033 0.00000 0.00000 -0.00030 -0.00030 2.90003 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -1.13873 0.00000 0.00000 -0.00010 -0.00010 -1.13882 D70 -2.99594 0.00000 0.00000 -0.00035 -0.00035 -2.99629 D71 0.60030 0.00000 0.00000 0.00061 0.00061 0.60091 D72 1.76035 0.00000 0.00000 -0.00040 -0.00040 1.75994 D73 -0.09687 0.00000 0.00000 -0.00065 -0.00065 -0.09752 D74 -2.78381 0.00000 0.00000 0.00030 0.00030 -2.78351 D75 -0.95848 0.00000 0.00000 -0.00015 -0.00015 -0.95863 D76 -2.95564 0.00000 0.00000 -0.00017 -0.00017 -2.95581 D77 1.22235 0.00000 0.00000 -0.00016 -0.00016 1.22219 D78 -2.74916 0.00000 0.00000 -0.00085 -0.00085 -2.75001 D79 1.53687 0.00000 0.00000 -0.00087 -0.00087 1.53600 D80 -0.56833 0.00000 0.00000 -0.00086 -0.00086 -0.56918 D81 0.83111 0.00000 0.00000 0.00007 0.00007 0.83118 D82 -1.16604 0.00000 0.00000 0.00005 0.00005 -1.16599 D83 3.01195 0.00000 0.00000 0.00006 0.00006 3.01201 D84 1.77175 0.00000 0.00000 -0.00048 -0.00048 1.77127 D85 -2.49167 0.00000 0.00000 -0.00054 -0.00054 -2.49221 D86 -0.41980 0.00000 0.00000 -0.00049 -0.00049 -0.42029 D87 -0.00098 0.00000 0.00000 0.00095 0.00095 -0.00003 D88 -2.16104 0.00000 0.00000 0.00102 0.00102 -2.16002 D89 2.08810 0.00000 0.00000 0.00105 0.00105 2.08915 D90 2.15904 0.00000 0.00000 0.00092 0.00092 2.15996 D91 -0.00102 0.00000 0.00000 0.00098 0.00098 -0.00003 D92 -2.03507 0.00000 0.00000 0.00102 0.00102 -2.03404 D93 -2.09022 0.00000 0.00000 0.00101 0.00101 -2.08921 D94 2.03291 0.00000 0.00000 0.00107 0.00107 2.03398 D95 -0.00114 0.00000 0.00000 0.00111 0.00111 -0.00003 D96 -1.77028 0.00000 0.00000 -0.00094 -0.00094 -1.77121 D97 0.42133 0.00000 0.00000 -0.00099 -0.00099 0.42034 D98 2.49327 0.00000 0.00000 -0.00101 -0.00101 2.49226 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001389 0.001800 YES RMS Displacement 0.000332 0.001200 YES Predicted change in Energy=-6.431127D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0773 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3892 -DE/DX = 0.0 ! ! R3 R(1,6) 1.393 -DE/DX = 0.0 ! ! R4 R(1,10) 2.3145 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0772 -DE/DX = 0.0 ! ! R6 R(3,5) 1.3928 -DE/DX = 0.0 ! ! R7 R(3,13) 2.3167 -DE/DX = 0.0 ! ! R8 R(5,7) 1.4245 -DE/DX = 0.0 ! ! R9 R(6,7) 1.4244 -DE/DX = 0.0 ! ! R10 R(7,8) 1.098 -DE/DX = 0.0 ! ! R11 R(7,9) 1.0987 -DE/DX = 0.0 ! ! R12 R(9,19) 2.3509 -DE/DX = 0.0 ! ! R13 R(9,22) 2.351 -DE/DX = 0.0 ! ! R14 R(10,11) 1.3867 -DE/DX = 0.0 ! ! R15 R(10,14) 1.0891 -DE/DX = 0.0 ! ! R16 R(10,21) 1.5152 -DE/DX = 0.0 ! ! R17 R(11,12) 1.4078 -DE/DX = 0.0 ! ! R18 R(11,15) 1.0883 -DE/DX = 0.0 ! ! R19 R(12,13) 1.3865 -DE/DX = 0.0 ! ! R20 R(12,16) 1.0883 -DE/DX = 0.0 ! ! R21 R(13,17) 1.0891 -DE/DX = 0.0 ! ! R22 R(13,18) 1.5151 -DE/DX = 0.0 ! ! R23 R(18,19) 1.0956 -DE/DX = 0.0 ! ! R24 R(18,20) 1.0989 -DE/DX = 0.0 ! ! R25 R(18,21) 1.5582 -DE/DX = 0.0 ! ! R26 R(21,22) 1.0955 -DE/DX = 0.0 ! ! R27 R(21,23) 1.0989 -DE/DX = 0.0 ! ! A1 A(2,1,3) 127.0919 -DE/DX = 0.0 ! ! A2 A(2,1,6) 114.2655 -DE/DX = 0.0 ! ! A3 A(2,1,10) 88.5122 -DE/DX = 0.0 ! ! A4 A(3,1,6) 108.9803 -DE/DX = 0.0 ! ! A5 A(3,1,10) 106.843 -DE/DX = 0.0 ! ! A6 A(6,1,10) 106.8941 -DE/DX = 0.0 ! ! A7 A(1,3,4) 127.1321 -DE/DX = 0.0 ! ! A8 A(1,3,5) 109.0059 -DE/DX = 0.0 ! ! A9 A(1,3,13) 106.7897 -DE/DX = 0.0 ! ! A10 A(4,3,5) 114.2911 -DE/DX = 0.0 ! ! A11 A(4,3,13) 88.4331 -DE/DX = 0.0 ! ! A12 A(5,3,13) 106.881 -DE/DX = 0.0 ! ! A13 A(3,5,7) 106.8814 -DE/DX = 0.0 ! ! A14 A(1,6,7) 106.8861 -DE/DX = 0.0 ! ! A15 A(5,7,6) 107.3917 -DE/DX = 0.0 ! ! A16 A(5,7,8) 109.7842 -DE/DX = 0.0 ! ! A17 A(5,7,9) 109.8828 -DE/DX = 0.0 ! ! A18 A(6,7,8) 109.7906 -DE/DX = 0.0 ! ! A19 A(6,7,9) 109.8908 -DE/DX = 0.0 ! ! A20 A(8,7,9) 110.0594 -DE/DX = 0.0 ! ! A21 A(7,9,19) 104.4797 -DE/DX = 0.0 ! ! A22 A(7,9,22) 104.4923 -DE/DX = 0.0 ! ! A23 A(19,9,22) 60.4544 -DE/DX = 0.0 ! ! A24 A(1,10,11) 98.9934 -DE/DX = 0.0 ! ! A25 A(1,10,14) 99.6524 -DE/DX = 0.0 ! ! A26 A(1,10,21) 93.7511 -DE/DX = 0.0 ! ! A27 A(11,10,14) 119.2181 -DE/DX = 0.0 ! ! A28 A(11,10,21) 120.2373 -DE/DX = 0.0 ! ! A29 A(14,10,21) 115.5272 -DE/DX = 0.0 ! ! A30 A(10,11,12) 118.445 -DE/DX = 0.0 ! ! A31 A(10,11,15) 120.2898 -DE/DX = 0.0 ! ! A32 A(12,11,15) 119.7804 -DE/DX = 0.0 ! ! A33 A(11,12,13) 118.4627 -DE/DX = 0.0 ! ! A34 A(11,12,16) 119.7777 -DE/DX = 0.0 ! ! A35 A(13,12,16) 120.282 -DE/DX = 0.0 ! ! A36 A(3,13,12) 98.9454 -DE/DX = 0.0 ! ! A37 A(3,13,17) 99.6503 -DE/DX = 0.0 ! ! A38 A(3,13,18) 93.6982 -DE/DX = 0.0 ! ! A39 A(12,13,17) 119.2267 -DE/DX = 0.0 ! ! A40 A(12,13,18) 120.2629 -DE/DX = 0.0 ! ! A41 A(17,13,18) 115.5388 -DE/DX = 0.0 ! ! A42 A(13,18,19) 109.4942 -DE/DX = 0.0 ! ! A43 A(13,18,20) 107.6893 -DE/DX = 0.0 ! ! A44 A(13,18,21) 112.7288 -DE/DX = 0.0 ! ! A45 A(19,18,20) 105.6654 -DE/DX = 0.0 ! ! A46 A(19,18,21) 111.6652 -DE/DX = 0.0 ! ! A47 A(20,18,21) 109.2784 -DE/DX = 0.0 ! ! A48 A(9,19,18) 123.5277 -DE/DX = 0.0 ! ! A49 A(10,21,18) 112.7321 -DE/DX = 0.0 ! ! A50 A(10,21,22) 109.4949 -DE/DX = 0.0 ! ! A51 A(10,21,23) 107.6796 -DE/DX = 0.0 ! ! A52 A(18,21,22) 111.6634 -DE/DX = 0.0 ! ! A53 A(18,21,23) 109.2798 -DE/DX = 0.0 ! ! A54 A(22,21,23) 105.6714 -DE/DX = 0.0 ! ! A55 A(9,22,21) 123.5108 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.1291 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 143.631 -DE/DX = 0.0 ! ! D3 D(2,1,3,13) -101.2355 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -143.7273 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 0.0328 -DE/DX = 0.0 ! ! D6 D(6,1,3,13) 115.1663 -DE/DX = 0.0 ! ! D7 D(10,1,3,4) 101.1087 -DE/DX = 0.0 ! ! D8 D(10,1,3,5) -115.1312 -DE/DX = 0.0 ! ! D9 D(10,1,3,13) 0.0023 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) -154.3929 -DE/DX = 0.0 ! ! D11 D(3,1,6,7) -5.6747 -DE/DX = 0.0 ! ! D12 D(10,1,6,7) 109.4563 -DE/DX = 0.0 ! ! D13 D(2,1,10,11) 71.969 -DE/DX = 0.0 ! ! D14 D(2,1,10,14) -49.9166 -DE/DX = 0.0 ! ! D15 D(2,1,10,21) -166.6101 -DE/DX = 0.0 ! ! D16 D(3,1,10,11) -56.5282 -DE/DX = 0.0 ! ! D17 D(3,1,10,14) -178.4138 -DE/DX = 0.0 ! ! D18 D(3,1,10,21) 64.8927 -DE/DX = 0.0 ! ! D19 D(6,1,10,11) -173.0855 -DE/DX = 0.0 ! ! D20 D(6,1,10,14) 65.029 -DE/DX = 0.0 ! ! D21 D(6,1,10,21) -51.6646 -DE/DX = 0.0 ! ! D22 D(1,3,5,7) 5.6223 -DE/DX = 0.0 ! ! D23 D(4,3,5,7) 154.4854 -DE/DX = 0.0 ! ! D24 D(13,3,5,7) -109.4523 -DE/DX = 0.0 ! ! D25 D(1,3,13,12) 56.5181 -DE/DX = 0.0 ! ! D26 D(1,3,13,17) 178.3979 -DE/DX = 0.0 ! ! D27 D(1,3,13,18) -64.9089 -DE/DX = 0.0 ! ! D28 D(4,3,13,12) -71.982 -DE/DX = 0.0 ! ! D29 D(4,3,13,17) 49.8977 -DE/DX = 0.0 ! ! D30 D(4,3,13,18) 166.591 -DE/DX = 0.0 ! ! D31 D(5,3,13,12) 173.0724 -DE/DX = 0.0 ! ! D32 D(5,3,13,17) -65.0478 -DE/DX = 0.0 ! ! D33 D(5,3,13,18) 51.6454 -DE/DX = 0.0 ! ! D34 D(3,5,7,6) -9.0337 -DE/DX = 0.0 ! ! D35 D(3,5,7,8) -128.3564 -DE/DX = 0.0 ! ! D36 D(3,5,7,9) 110.4651 -DE/DX = 0.0 ! ! D37 D(1,6,7,5) 9.0537 -DE/DX = 0.0 ! ! D38 D(1,6,7,8) 128.3724 -DE/DX = 0.0 ! ! D39 D(1,6,7,9) -110.4399 -DE/DX = 0.0 ! ! D40 D(5,7,9,19) -27.6522 -DE/DX = 0.0 ! ! D41 D(5,7,9,22) -90.3114 -DE/DX = 0.0 ! ! D42 D(6,7,9,19) 90.3085 -DE/DX = 0.0 ! ! D43 D(6,7,9,22) 27.6493 -DE/DX = 0.0 ! ! D44 D(8,7,9,19) -148.6653 -DE/DX = 0.0 ! ! D45 D(8,7,9,22) 148.6755 -DE/DX = 0.0 ! ! D46 D(7,9,19,18) -72.6384 -DE/DX = 0.0 ! ! D47 D(22,9,19,18) 26.03 -DE/DX = 0.0 ! ! D48 D(7,9,22,21) 72.5783 -DE/DX = 0.0 ! ! D49 D(19,9,22,21) -26.0687 -DE/DX = 0.0 ! ! D50 D(1,10,11,12) 65.2556 -DE/DX = 0.0 ! ! D51 D(1,10,11,15) -100.816 -DE/DX = 0.0 ! ! D52 D(14,10,11,12) 171.6961 -DE/DX = 0.0 ! ! D53 D(14,10,11,15) 5.6246 -DE/DX = 0.0 ! ! D54 D(21,10,11,12) -34.4694 -DE/DX = 0.0 ! ! D55 D(21,10,11,15) 159.4591 -DE/DX = 0.0 ! ! D56 D(1,10,21,18) -70.0151 -DE/DX = 0.0 ! ! D57 D(1,10,21,22) 54.938 -DE/DX = 0.0 ! ! D58 D(1,10,21,23) 169.3689 -DE/DX = 0.0 ! ! D59 D(11,10,21,18) 32.667 -DE/DX = 0.0 ! ! D60 D(11,10,21,22) 157.6201 -DE/DX = 0.0 ! ! D61 D(11,10,21,23) -87.949 -DE/DX = 0.0 ! ! D62 D(14,10,21,18) -172.5784 -DE/DX = 0.0 ! ! D63 D(14,10,21,22) -47.6252 -DE/DX = 0.0 ! ! D64 D(14,10,21,23) 66.8056 -DE/DX = 0.0 ! ! D65 D(10,11,12,13) 0.0323 -DE/DX = 0.0 ! ! D66 D(10,11,12,16) -166.1442 -DE/DX = 0.0 ! ! D67 D(15,11,12,13) 166.1767 -DE/DX = 0.0 ! ! D68 D(15,11,12,16) 0.0002 -DE/DX = 0.0 ! ! D69 D(11,12,13,3) -65.2442 -DE/DX = 0.0 ! ! D70 D(11,12,13,17) -171.6549 -DE/DX = 0.0 ! ! D71 D(11,12,13,18) 34.3949 -DE/DX = 0.0 ! ! D72 D(16,12,13,3) 100.8604 -DE/DX = 0.0 ! ! D73 D(16,12,13,17) -5.5503 -DE/DX = 0.0 ! ! D74 D(16,12,13,18) -159.5005 -DE/DX = 0.0 ! ! D75 D(3,13,18,19) -54.9169 -DE/DX = 0.0 ! ! D76 D(3,13,18,20) -169.3455 -DE/DX = 0.0 ! ! D77 D(3,13,18,21) 70.0357 -DE/DX = 0.0 ! ! D78 D(12,13,18,19) -157.5153 -DE/DX = 0.0 ! ! D79 D(12,13,18,20) 88.0561 -DE/DX = 0.0 ! ! D80 D(12,13,18,21) -32.5626 -DE/DX = 0.0 ! ! D81 D(17,13,18,19) 47.6193 -DE/DX = 0.0 ! ! D82 D(17,13,18,20) -66.8093 -DE/DX = 0.0 ! ! D83 D(17,13,18,21) 172.572 -DE/DX = 0.0 ! ! D84 D(13,18,19,9) 101.5136 -DE/DX = 0.0 ! ! D85 D(20,18,19,9) -142.7619 -DE/DX = 0.0 ! ! D86 D(21,18,19,9) -24.0529 -DE/DX = 0.0 ! ! D87 D(13,18,21,10) -0.0562 -DE/DX = 0.0 ! ! D88 D(13,18,21,22) -123.8183 -DE/DX = 0.0 ! ! D89 D(13,18,21,23) 119.6392 -DE/DX = 0.0 ! ! D90 D(19,18,21,10) 123.7038 -DE/DX = 0.0 ! ! D91 D(19,18,21,22) -0.0582 -DE/DX = 0.0 ! ! D92 D(19,18,21,23) -116.6008 -DE/DX = 0.0 ! ! D93 D(20,18,21,10) -119.7608 -DE/DX = 0.0 ! ! D94 D(20,18,21,22) 116.4771 -DE/DX = 0.0 ! ! D95 D(20,18,21,23) -0.0654 -DE/DX = 0.0 ! ! D96 D(10,21,22,9) -101.4295 -DE/DX = 0.0 ! ! D97 D(18,21,22,9) 24.1405 -DE/DX = 0.0 ! ! 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-0.00000037,-0.00000178\\\@ AN OPTIMIST IS A GUY THAT HAS NEVER HAD MUCH EXPERIENCE (CERTAIN MAXIMS OF ARCHY -- DON MARQUIS) Job cpu time: 0 days 0 hours 37 minutes 56.9 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Thu Dec 1 00:21:38 2016.