Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10023711/Gau-16839.inp" -scrdir="/home/scan-user-1/run/10023711/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 16840. 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 8-Dec-2016 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.3177255.cx1b/rwf ---------------------------------------------------------------------- # opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ---------------------------------------------------------------------- optimisation of sem pm6 optimised Reaction of Cyclohexadiene and 1,3-D ioxole exo TS using B3LYP/6-31G(d) ---------------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.02338 0.70355 -0.70231 C 2.02359 -0.70281 -0.70269 C 1.09434 -1.35479 0.10063 C 0.70325 -0.7709 1.43421 C 0.70305 0.77007 1.43463 C 1.09387 1.3548 0.10132 H 2.61797 1.24893 -1.42825 H 2.6183 -1.24761 -1.42896 H 0.93499 -2.42861 0.00738 H -0.28806 -1.16098 1.74099 H -0.28832 1.15973 1.74173 H 0.93426 2.42865 0.00872 H 1.42184 1.14169 2.19465 H 1.42205 -1.14274 2.19412 C -2.36131 -0.00018 0.35913 C -0.62824 -0.70021 -0.99643 C -0.62828 0.70064 -0.9961 H -2.21831 -0.0004 1.44735 H -0.36795 -1.41621 -1.75262 H -0.3683 1.41691 -1.75215 H -3.40327 -0.00018 0.01224 O -1.69724 -1.16505 -0.19896 O -1.6974 1.16501 -0.19848 Add virtual bond connecting atoms C16 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms C17 and C6 Dist= 4.05D+00. Add virtual bond connecting atoms H18 and H10 Dist= 4.29D+00. Add virtual bond connecting atoms H18 and H11 Dist= 4.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4064 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3907 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0853 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3907 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0853 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5074 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0896 calculate D2E/DX2 analytically ! ! R8 R(3,16) 2.1446 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.541 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.1086 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.1101 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5074 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.1086 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.1101 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0896 calculate D2E/DX2 analytically ! ! R16 R(6,17) 2.1443 calculate D2E/DX2 analytically ! ! R17 R(10,18) 2.2714 calculate D2E/DX2 analytically ! ! R18 R(11,18) 2.271 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0976 calculate D2E/DX2 analytically ! ! R20 R(15,21) 1.0982 calculate D2E/DX2 analytically ! ! R21 R(15,22) 1.4524 calculate D2E/DX2 analytically ! ! R22 R(15,23) 1.4524 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.4008 calculate D2E/DX2 analytically ! ! R24 R(16,19) 1.0734 calculate D2E/DX2 analytically ! ! R25 R(16,22) 1.4124 calculate D2E/DX2 analytically ! ! R26 R(17,20) 1.0734 calculate D2E/DX2 analytically ! ! R27 R(17,23) 1.4124 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9408 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.1484 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.1554 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9423 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.1473 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.1549 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.1851 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.6868 calculate D2E/DX2 analytically ! ! A9 A(2,3,16) 95.6311 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 114.804 calculate D2E/DX2 analytically ! ! A11 A(4,3,16) 97.2351 calculate D2E/DX2 analytically ! ! A12 A(9,3,16) 98.0225 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.8065 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 109.9079 calculate D2E/DX2 analytically ! ! A15 A(3,4,14) 107.9295 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 110.5902 calculate D2E/DX2 analytically ! ! A17 A(5,4,14) 109.5639 calculate D2E/DX2 analytically ! ! A18 A(10,4,14) 105.7656 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 112.807 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 110.5902 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 109.5636 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 109.9086 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 107.9285 calculate D2E/DX2 analytically ! ! A24 A(11,5,13) 105.7656 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 120.1823 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 120.6863 calculate D2E/DX2 analytically ! ! A27 A(1,6,17) 95.6351 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 114.8024 calculate D2E/DX2 analytically ! ! A29 A(5,6,17) 97.2451 calculate D2E/DX2 analytically ! ! A30 A(12,6,17) 98.0205 calculate D2E/DX2 analytically ! ! A31 A(4,10,18) 122.9804 calculate D2E/DX2 analytically ! ! A32 A(5,11,18) 122.992 calculate D2E/DX2 analytically ! ! A33 A(18,15,21) 115.9003 calculate D2E/DX2 analytically ! ! A34 A(18,15,22) 108.7389 calculate D2E/DX2 analytically ! ! A35 A(18,15,23) 108.7394 calculate D2E/DX2 analytically ! ! A36 A(21,15,22) 108.2062 calculate D2E/DX2 analytically ! ! A37 A(21,15,23) 108.2065 calculate D2E/DX2 analytically ! ! A38 A(22,15,23) 106.6731 calculate D2E/DX2 analytically ! ! A39 A(3,16,17) 107.7655 calculate D2E/DX2 analytically ! ! A40 A(3,16,19) 87.8223 calculate D2E/DX2 analytically ! ! A41 A(3,16,22) 102.6296 calculate D2E/DX2 analytically ! ! A42 A(17,16,19) 131.8516 calculate D2E/DX2 analytically ! ! A43 A(17,16,22) 109.206 calculate D2E/DX2 analytically ! ! A44 A(19,16,22) 111.2089 calculate D2E/DX2 analytically ! ! A45 A(6,17,16) 107.7686 calculate D2E/DX2 analytically ! ! A46 A(6,17,20) 87.8446 calculate D2E/DX2 analytically ! ! A47 A(6,17,23) 102.6276 calculate D2E/DX2 analytically ! ! A48 A(16,17,20) 131.8435 calculate D2E/DX2 analytically ! ! A49 A(16,17,23) 109.2043 calculate D2E/DX2 analytically ! ! A50 A(20,17,23) 111.2046 calculate D2E/DX2 analytically ! ! A51 A(10,18,11) 61.4482 calculate D2E/DX2 analytically ! ! A52 A(10,18,15) 103.8277 calculate D2E/DX2 analytically ! ! A53 A(11,18,15) 103.836 calculate D2E/DX2 analytically ! ! A54 A(15,22,16) 107.4017 calculate D2E/DX2 analytically ! ! A55 A(15,23,17) 107.4017 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0032 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 170.1568 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -170.1633 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0033 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 35.3079 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -169.2645 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,17) -66.4622 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) -154.636 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) 0.7916 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,17) 103.5938 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -35.3009 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 169.2579 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,16) 66.4557 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) 154.6432 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -0.7979 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,16) -103.6002 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 33.6269 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 157.5471 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,14) -87.5616 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) -169.5613 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) -45.641 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,14) 69.2503 calculate D2E/DX2 analytically ! ! D23 D(16,3,4,5) -67.2249 calculate D2E/DX2 analytically ! ! D24 D(16,3,4,10) 56.6953 calculate D2E/DX2 analytically ! ! D25 D(16,3,4,14) 171.5866 calculate D2E/DX2 analytically ! ! D26 D(2,3,16,17) -58.2559 calculate D2E/DX2 analytically ! ! D27 D(2,3,16,19) 75.29 calculate D2E/DX2 analytically ! ! D28 D(2,3,16,22) -173.457 calculate D2E/DX2 analytically ! ! D29 D(4,3,16,17) 63.1975 calculate D2E/DX2 analytically ! ! D30 D(4,3,16,19) -163.2566 calculate D2E/DX2 analytically ! ! D31 D(4,3,16,22) -52.0036 calculate D2E/DX2 analytically ! ! D32 D(9,3,16,17) 179.618 calculate D2E/DX2 analytically ! ! D33 D(9,3,16,19) -46.8361 calculate D2E/DX2 analytically ! ! D34 D(9,3,16,22) 64.4169 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 0.0052 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) 123.5498 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,13) -120.2486 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -123.5381 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) 0.0065 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,13) 116.2081 calculate D2E/DX2 analytically ! ! D41 D(14,4,5,6) 120.2602 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,11) -116.1952 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,13) 0.0064 calculate D2E/DX2 analytically ! ! D44 D(3,4,10,18) -98.6534 calculate D2E/DX2 analytically ! ! D45 D(5,4,10,18) 26.5472 calculate D2E/DX2 analytically ! ! D46 D(14,4,10,18) 145.086 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,1) -33.6364 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,12) 169.5642 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,17) 67.2256 calculate D2E/DX2 analytically ! ! D50 D(11,5,6,1) -157.5576 calculate D2E/DX2 analytically ! ! D51 D(11,5,6,12) 45.6431 calculate D2E/DX2 analytically ! ! D52 D(11,5,6,17) -56.6956 calculate D2E/DX2 analytically ! ! D53 D(13,5,6,1) 87.5513 calculate D2E/DX2 analytically ! ! D54 D(13,5,6,12) -69.2481 calculate D2E/DX2 analytically ! ! D55 D(13,5,6,17) -171.5868 calculate D2E/DX2 analytically ! ! D56 D(4,5,11,18) -26.5661 calculate D2E/DX2 analytically ! ! D57 D(6,5,11,18) 98.6356 calculate D2E/DX2 analytically ! ! D58 D(13,5,11,18) -145.1046 calculate D2E/DX2 analytically ! ! D59 D(1,6,17,16) 58.2687 calculate D2E/DX2 analytically ! ! D60 D(1,6,17,20) -75.2784 calculate D2E/DX2 analytically ! ! D61 D(1,6,17,23) 173.4681 calculate D2E/DX2 analytically ! ! D62 D(5,6,17,16) -63.1846 calculate D2E/DX2 analytically ! ! D63 D(5,6,17,20) 163.2683 calculate D2E/DX2 analytically ! ! D64 D(5,6,17,23) 52.0148 calculate D2E/DX2 analytically ! ! D65 D(12,6,17,16) -179.6052 calculate D2E/DX2 analytically ! ! D66 D(12,6,17,20) 46.8477 calculate D2E/DX2 analytically ! ! D67 D(12,6,17,23) -64.4058 calculate D2E/DX2 analytically ! ! D68 D(4,10,18,11) -29.1298 calculate D2E/DX2 analytically ! ! D69 D(4,10,18,15) 69.2914 calculate D2E/DX2 analytically ! ! D70 D(5,11,18,10) 29.139 calculate D2E/DX2 analytically ! ! D71 D(5,11,18,15) -69.2685 calculate D2E/DX2 analytically ! ! D72 D(21,15,18,10) 148.2475 calculate D2E/DX2 analytically ! ! D73 D(21,15,18,11) -148.2594 calculate D2E/DX2 analytically ! ! D74 D(22,15,18,10) 26.1412 calculate D2E/DX2 analytically ! ! D75 D(22,15,18,11) 89.6342 calculate D2E/DX2 analytically ! ! D76 D(23,15,18,10) -89.6452 calculate D2E/DX2 analytically ! ! D77 D(23,15,18,11) -26.1522 calculate D2E/DX2 analytically ! ! D78 D(18,15,22,16) -113.8368 calculate D2E/DX2 analytically ! ! D79 D(21,15,22,16) 119.4978 calculate D2E/DX2 analytically ! ! D80 D(23,15,22,16) 3.2757 calculate D2E/DX2 analytically ! ! D81 D(18,15,23,17) 113.8333 calculate D2E/DX2 analytically ! ! D82 D(21,15,23,17) -119.5007 calculate D2E/DX2 analytically ! ! D83 D(22,15,23,17) -3.2788 calculate D2E/DX2 analytically ! ! D84 D(3,16,17,6) -0.007 calculate D2E/DX2 analytically ! ! D85 D(3,16,17,20) 103.5227 calculate D2E/DX2 analytically ! ! D86 D(3,16,17,23) -110.7829 calculate D2E/DX2 analytically ! ! D87 D(19,16,17,6) -103.5056 calculate D2E/DX2 analytically ! ! D88 D(19,16,17,20) 0.0241 calculate D2E/DX2 analytically ! ! D89 D(19,16,17,23) 145.7185 calculate D2E/DX2 analytically ! ! D90 D(22,16,17,6) 110.7707 calculate D2E/DX2 analytically ! ! D91 D(22,16,17,20) -145.6997 calculate D2E/DX2 analytically ! ! D92 D(22,16,17,23) -0.0053 calculate D2E/DX2 analytically ! ! D93 D(3,16,22,15) 112.0856 calculate D2E/DX2 analytically ! ! D94 D(17,16,22,15) -2.0673 calculate D2E/DX2 analytically ! ! D95 D(19,16,22,15) -155.3249 calculate D2E/DX2 analytically ! ! D96 D(6,17,23,15) -112.079 calculate D2E/DX2 analytically ! ! D97 D(16,17,23,15) 2.0757 calculate D2E/DX2 analytically ! ! D98 D(20,17,23,15) 155.3088 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.023381 0.703545 -0.702311 2 6 0 2.023589 -0.702805 -0.702686 3 6 0 1.094336 -1.354792 0.100629 4 6 0 0.703253 -0.770895 1.434213 5 6 0 0.703054 0.770069 1.434629 6 6 0 1.093867 1.354803 0.101320 7 1 0 2.617968 1.248931 -1.428253 8 1 0 2.618304 -1.247613 -1.428964 9 1 0 0.934986 -2.428610 0.007381 10 1 0 -0.288056 -1.160976 1.740990 11 1 0 -0.288318 1.159728 1.741728 12 1 0 0.934264 2.428646 0.008721 13 1 0 1.421842 1.141688 2.194654 14 1 0 1.422050 -1.142744 2.194116 15 6 0 -2.361311 -0.000176 0.359132 16 6 0 -0.628242 -0.700206 -0.996434 17 6 0 -0.628277 0.700640 -0.996097 18 1 0 -2.218309 -0.000397 1.447350 19 1 0 -0.367947 -1.416206 -1.752621 20 1 0 -0.368300 1.416913 -1.752152 21 1 0 -3.403271 -0.000179 0.012235 22 8 0 -1.697239 -1.165046 -0.198964 23 8 0 -1.697400 1.165010 -0.198480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406350 0.000000 3 C 2.396787 1.390652 0.000000 4 C 2.912292 2.512819 1.507424 0.000000 5 C 2.512807 2.912265 2.539231 1.540964 0.000000 6 C 1.390667 2.396781 2.709595 2.539247 1.507435 7 H 1.085344 2.165412 3.382057 3.992436 3.477398 8 H 2.165404 1.085349 2.161856 3.477422 3.992416 9 H 3.390968 2.160476 1.089575 2.199447 3.510324 10 H 3.845634 3.394875 2.153917 1.108589 2.192052 11 H 3.394905 3.845660 3.305715 2.192050 1.108586 12 H 2.160490 3.390975 3.787938 3.510336 2.199443 13 H 2.991024 3.486952 3.274846 2.180049 1.110133 14 H 3.487072 2.991130 2.129565 1.110132 2.180053 15 C 4.565896 4.566015 3.720659 3.337867 3.337709 16 C 3.014653 2.668052 2.144599 2.772349 3.137535 17 C 2.667885 3.014654 2.897413 3.137641 2.772308 18 H 4.807131 4.807258 3.823828 3.021484 3.021281 19 H 3.363769 2.707536 2.361478 3.423420 4.010661 20 H 2.707619 3.363884 3.640666 4.010941 3.423708 21 H 5.518546 5.518660 4.698006 4.413566 4.413433 22 O 4.193805 3.783116 2.814010 2.930014 3.489227 23 O 3.782989 4.193890 3.772620 3.489491 2.930052 6 7 8 9 10 6 C 0.000000 7 H 2.161871 0.000000 8 H 3.382048 2.496544 0.000000 9 H 3.787913 4.291594 2.508266 0.000000 10 H 3.305658 4.929171 4.301516 2.471463 0.000000 11 H 2.153933 4.301539 4.929202 4.169005 2.320704 12 H 1.089581 2.508282 4.291598 4.857256 4.168958 13 H 2.129562 3.816762 4.502320 4.215237 2.903760 14 H 3.274941 4.502431 3.816901 2.583117 1.769214 15 C 3.720308 5.435829 5.435987 4.109330 2.748704 16 C 2.897203 3.810969 3.320662 2.537461 2.796699 17 C 2.144303 3.320465 3.810952 3.639088 3.327613 18 H 3.823464 5.763635 5.763814 4.232375 2.271353 19 H 3.640397 4.015452 3.008467 2.412510 3.503833 20 H 2.361599 3.008476 4.015464 4.425218 4.342118 21 H 4.697676 6.315901 6.316052 4.971697 3.747080 22 O 3.772278 5.095041 4.488165 2.927077 2.397756 23 O 2.813729 4.487960 5.095110 4.459365 3.340360 11 12 13 14 15 11 H 0.000000 12 H 2.471472 0.000000 13 H 1.769213 2.583079 0.000000 14 H 2.903686 4.215295 2.284432 0.000000 15 C 2.748499 4.108866 4.357206 4.357344 0.000000 16 C 3.327527 3.638884 4.216451 3.818265 2.308924 17 C 2.796787 2.537163 3.818168 4.216558 2.308938 18 H 2.270994 4.231858 3.887611 3.887780 1.097574 19 H 4.341918 4.425039 5.032608 4.342304 3.230811 20 H 3.504246 2.412665 4.342538 5.032914 3.230751 21 H 3.746927 4.971259 5.417428 5.417544 1.098189 22 O 3.340048 4.458987 4.558409 3.931576 1.452372 23 O 2.397905 2.926664 3.931578 4.558642 1.452366 16 17 18 19 20 16 C 0.000000 17 C 1.400846 0.000000 18 H 2.998354 2.998348 0.000000 19 H 1.073419 2.262993 3.958304 0.000000 20 H 2.262934 1.073431 3.958297 2.833119 0.000000 21 H 3.034508 3.034546 1.861099 3.785900 3.785797 22 O 1.412370 2.293226 2.082852 2.060085 3.293172 23 O 2.293220 1.412394 2.082853 3.293247 2.060063 21 22 23 21 H 0.000000 22 O 2.076551 0.000000 23 O 2.076551 2.330056 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 2.023381 0.703545 -0.702311 2 6 0 2.023589 -0.702805 -0.702686 3 6 0 1.094336 -1.354792 0.100629 4 6 0 0.703253 -0.770895 1.434213 5 6 0 0.703054 0.770069 1.434629 6 6 0 1.093867 1.354803 0.101320 7 1 0 2.617968 1.248931 -1.428253 8 1 0 2.618304 -1.247613 -1.428964 9 1 0 0.934986 -2.428610 0.007381 10 1 0 -0.288056 -1.160976 1.740990 11 1 0 -0.288318 1.159728 1.741728 12 1 0 0.934264 2.428646 0.008721 13 1 0 1.421842 1.141688 2.194654 14 1 0 1.422050 -1.142744 2.194116 15 6 0 -2.361311 -0.000175 0.359132 16 6 0 -0.628242 -0.700206 -0.996434 17 6 0 -0.628277 0.700640 -0.996097 18 1 0 -2.218309 -0.000397 1.447350 19 1 0 -0.367947 -1.416206 -1.752621 20 1 0 -0.368300 1.416913 -1.752152 21 1 0 -3.403271 -0.000178 0.012235 22 8 0 -1.697239 -1.165046 -0.198964 23 8 0 -1.697400 1.165010 -0.198480 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000519 1.0978132 1.0231926 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 3.823636160881 1.329506913947 -1.327175519249 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 3.823636160881 1.329506913947 -1.327175519249 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 3.823636160881 1.329506913947 -1.327175519249 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.823636160881 1.329506913947 -1.327175519249 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 3.824028761276 -1.328109433105 -1.327884166549 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 3.824028761276 -1.328109433105 -1.327884166549 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 3.824028761276 -1.328109433105 -1.327884166549 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 3.824028761276 -1.328109433105 -1.327884166549 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.067994868632 -2.560185999615 0.190161181890 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 2.067994868632 -2.560185999615 0.190161181890 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 2.067994868632 -2.560185999615 0.190161181890 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.067994868632 -2.560185999615 0.190161181890 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.328955295487 -1.456780451148 2.710269717088 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 1.328955295487 -1.456780451148 2.710269717088 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 1.328955295487 -1.456780451148 2.710269717088 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.328955295487 -1.456780451148 2.710269717088 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 1.328579746911 1.455219489553 2.711055843159 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 1.328579746911 1.455219489553 2.711055843159 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 1.328579746911 1.455219489553 2.711055843159 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 1.328579746911 1.455219489553 2.711055843159 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 2.067109478440 2.560206481576 0.191466982648 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 2.067109478440 2.560206481576 0.191466982648 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 2.067109478440 2.560206481576 0.191466982648 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 2.067109478440 2.560206481576 0.191466982648 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 4.947242932468 2.360136895058 -2.699007087609 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 4.947242932468 2.360136895058 -2.699007087609 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 4.947877059172 -2.357647543751 -2.700350682889 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 4.947877059172 -2.357647543751 -2.700350682889 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 1.766866656107 -4.589407883757 0.013947999451 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 1.766866656107 -4.589407883757 0.013947999451 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -0.544347355901 -2.193926384683 3.289994230956 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -0.544347355901 -2.193926384683 3.289994230956 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -0.544841700716 2.191568610895 3.291388848842 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -0.544841700716 2.191568610895 3.291388848842 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 1.765503871710 4.589475713796 0.016480232469 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 1.765503871710 4.589475713796 0.016480232469 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 2.686892336765 2.157477388873 4.147294947306 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 2.686892336765 2.157477388873 4.147294947306 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 2.687284648301 -2.159473460395 4.146278274646 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 2.687284648301 -2.159473460395 4.146278274646 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -4.462231127674 -0.000331607600 0.678661056419 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 -4.462231127674 -0.000331607600 0.678661056419 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 -4.462231127674 -0.000331607600 0.678661056419 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -4.462231127674 -0.000331607600 0.678661056419 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -1.187205578566 -1.323197162524 -1.882987438632 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 -1.187205578566 -1.323197162524 -1.882987438632 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 -1.187205578566 -1.323197162524 -1.882987438632 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -1.187205578566 -1.323197162524 -1.882987438632 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 -1.187271258150 1.324018131836 -1.882350600925 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 -1.187271258150 1.324018131836 -1.882350600925 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 -1.187271258150 1.324018131836 -1.882350600925 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 -1.187271258150 1.324018131836 -1.882350600925 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 -4.191996511291 -0.000749284118 2.735095049296 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 -4.191996511291 -0.000749284118 2.735095049296 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 -0.695319550346 -2.676241159298 -3.311973773880 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 -0.695319550346 -2.676241159298 -3.311973773880 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 -0.695985691671 2.677577852692 -3.311087492324 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 -0.695985691671 2.677577852692 -3.311087492324 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 -6.431250169096 -0.000336934009 0.023120730100 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 -6.431250169096 -0.000336934009 0.023120730100 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 -3.207317298358 -2.201617106471 -0.375987539440 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 62 SP 3 bf 161 - 164 -3.207317298358 -2.201617106471 -0.375987539440 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 63 SP 1 bf 165 - 168 -3.207317298358 -2.201617106471 -0.375987539440 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 -3.207317298358 -2.201617106471 -0.375987539440 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 -3.207620777757 2.201550607869 -0.375072911991 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O23 Shell 66 SP 3 bf 176 - 179 -3.207620777757 2.201550607869 -0.375072911991 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O23 Shell 67 SP 1 bf 180 - 183 -3.207620777757 2.201550607869 -0.375072911991 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 -3.207620777757 2.201550607869 -0.375072911991 0.8000000000D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 660.4931155310 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) = -500.481863951 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= 1.20D-01 1.25D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.04D-02 3.98D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D-04 1.65D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.80D-07 6.73D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.15D-10 2.39D-06. 58 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.99D-13 6.33D-08. 2 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.79D-16 1.89D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 390 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 -- -19.17044 -19.17042 -10.29325 -10.24124 -10.24071 Alpha occ. eigenvalues -- -10.18820 -10.18817 -10.18051 -10.18031 -10.16680 Alpha occ. eigenvalues -- -10.16628 -1.08807 -0.99938 -0.83508 -0.76056 Alpha occ. eigenvalues -- -0.73413 -0.73231 -0.64131 -0.61238 -0.59943 Alpha occ. eigenvalues -- -0.58712 -0.52755 -0.51145 -0.49356 -0.47095 Alpha occ. eigenvalues -- -0.44316 -0.44292 -0.43499 -0.40647 -0.39957 Alpha occ. eigenvalues -- -0.38839 -0.38588 -0.37217 -0.35579 -0.34716 Alpha occ. eigenvalues -- -0.32446 -0.31752 -0.31366 -0.27943 -0.20260 Alpha occ. eigenvalues -- -0.18388 Alpha virt. eigenvalues -- 0.00074 0.01774 0.08053 0.10705 0.11392 Alpha virt. eigenvalues -- 0.12098 0.12597 0.13278 0.14452 0.14639 Alpha virt. eigenvalues -- 0.16447 0.16840 0.17585 0.19158 0.19229 Alpha virt. eigenvalues -- 0.20308 0.22877 0.23537 0.24293 0.25298 Alpha virt. eigenvalues -- 0.30959 0.31384 0.32789 0.35849 0.43746 Alpha virt. eigenvalues -- 0.47155 0.47589 0.49325 0.51331 0.52268 Alpha virt. eigenvalues -- 0.54236 0.54442 0.55283 0.56183 0.57467 Alpha virt. eigenvalues -- 0.60550 0.61899 0.63676 0.64622 0.67781 Alpha virt. eigenvalues -- 0.68826 0.70862 0.72265 0.74506 0.77136 Alpha virt. eigenvalues -- 0.77858 0.80106 0.80765 0.81615 0.83404 Alpha virt. eigenvalues -- 0.85086 0.85166 0.85699 0.88176 0.88272 Alpha virt. eigenvalues -- 0.88865 0.89390 0.89602 0.91401 0.92471 Alpha virt. eigenvalues -- 0.94192 0.95261 1.00791 1.01480 1.02674 Alpha virt. eigenvalues -- 1.03801 1.09770 1.09868 1.12962 1.18740 Alpha virt. eigenvalues -- 1.18867 1.22330 1.23676 1.28180 1.29235 Alpha virt. eigenvalues -- 1.37841 1.37966 1.42826 1.44451 1.45102 Alpha virt. eigenvalues -- 1.48257 1.50278 1.51875 1.53106 1.62211 Alpha virt. eigenvalues -- 1.64715 1.66553 1.71389 1.73665 1.77198 Alpha virt. eigenvalues -- 1.77559 1.79563 1.85593 1.86275 1.89939 Alpha virt. eigenvalues -- 1.91562 1.93144 1.96923 1.98782 1.99396 Alpha virt. eigenvalues -- 2.00538 2.02755 2.03241 2.05747 2.10417 Alpha virt. eigenvalues -- 2.12865 2.15877 2.16381 2.21805 2.24012 Alpha virt. eigenvalues -- 2.25827 2.27021 2.30436 2.31428 2.32076 Alpha virt. eigenvalues -- 2.38541 2.40980 2.41150 2.44512 2.45770 Alpha virt. eigenvalues -- 2.48411 2.52544 2.54766 2.59563 2.62919 Alpha virt. eigenvalues -- 2.67329 2.69129 2.69857 2.70415 2.73701 Alpha virt. eigenvalues -- 2.75653 2.83401 2.84920 2.85996 2.94538 Alpha virt. eigenvalues -- 3.11853 3.14234 4.01455 4.14536 4.14962 Alpha virt. eigenvalues -- 4.25173 4.27633 4.37384 4.41238 4.46801 Alpha virt. eigenvalues -- 4.51209 4.67790 4.94104 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17044 -19.17042 -10.29325 -10.24124 -10.24071 1 1 C 1S -0.00001 0.00002 -0.00002 -0.00010 0.00004 2 2S -0.00005 0.00012 -0.00008 -0.00018 0.00011 3 2PX 0.00000 0.00001 0.00001 0.00007 -0.00004 4 2PY -0.00001 -0.00001 0.00005 0.00002 0.00001 5 2PZ 0.00000 -0.00003 0.00001 0.00001 0.00003 6 3S 0.00067 -0.00127 0.00029 0.00046 0.00134 7 3PX -0.00032 0.00050 -0.00030 -0.00004 -0.00070 8 3PY -0.00024 0.00001 -0.00026 0.00012 -0.00044 9 3PZ 0.00024 -0.00029 0.00022 -0.00008 0.00075 10 4XX 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 11 4YY 0.00000 0.00002 -0.00003 -0.00007 0.00007 12 4ZZ -0.00001 0.00003 -0.00003 -0.00011 0.00005 13 4XY 0.00000 0.00001 0.00001 -0.00002 0.00001 14 4XZ -0.00001 0.00003 -0.00002 0.00002 -0.00001 15 4YZ 0.00001 -0.00001 0.00000 0.00007 -0.00007 16 2 C 1S 0.00002 0.00000 -0.00002 -0.00010 -0.00004 17 2S 0.00013 -0.00001 -0.00008 -0.00017 -0.00011 18 2PX 0.00001 0.00001 0.00001 0.00006 0.00004 19 2PY 0.00001 0.00002 -0.00005 -0.00002 0.00001 20 2PZ -0.00002 -0.00001 0.00001 0.00001 -0.00003 21 3S -0.00141 0.00023 0.00029 0.00047 -0.00133 22 3PX 0.00058 -0.00014 -0.00030 -0.00004 0.00070 23 3PY -0.00008 0.00023 0.00026 -0.00012 -0.00044 24 3PZ -0.00035 0.00013 0.00022 -0.00007 -0.00075 25 4XX 0.00000 -0.00001 -0.00001 -0.00003 0.00001 26 4YY 0.00002 0.00000 -0.00003 -0.00007 -0.00007 27 4ZZ 0.00004 0.00000 -0.00003 -0.00011 -0.00005 28 4XY -0.00001 -0.00001 -0.00001 0.00002 0.00001 29 4XZ 0.00003 0.00000 -0.00002 0.00002 0.00001 30 4YZ 0.00001 0.00000 0.00000 -0.00006 -0.00007 31 3 C 1S -0.00002 0.00000 0.00006 -0.00006 -0.00021 32 2S -0.00015 0.00001 0.00018 -0.00046 -0.00109 33 2PX -0.00005 -0.00002 -0.00003 0.00004 -0.00002 34 2PY 0.00000 -0.00001 0.00006 -0.00007 -0.00013 35 2PZ 0.00001 0.00001 0.00002 -0.00005 -0.00017 36 3S 0.00138 -0.00029 -0.00117 0.00185 0.00515 37 3PX 0.00022 0.00013 0.00025 -0.00102 -0.00111 38 3PY 0.00063 -0.00014 -0.00082 0.00044 0.00184 39 3PZ -0.00028 -0.00021 -0.00040 -0.00009 -0.00005 40 4XX 0.00004 0.00000 0.00005 -0.00003 -0.00008 41 4YY 0.00000 0.00000 0.00004 -0.00019 -0.00029 42 4ZZ 0.00001 0.00001 0.00006 -0.00012 -0.00021 43 4XY 0.00002 0.00001 0.00003 -0.00008 -0.00014 44 4XZ -0.00002 0.00001 0.00004 0.00010 0.00015 45 4YZ -0.00001 -0.00001 -0.00002 -0.00003 -0.00007 46 4 C 1S 0.00001 -0.00002 -0.00004 -0.00011 -0.00015 47 2S 0.00003 -0.00008 -0.00010 -0.00016 -0.00035 48 2PX -0.00004 0.00002 0.00009 0.00013 0.00014 49 2PY 0.00000 -0.00001 -0.00007 -0.00005 0.00002 50 2PZ -0.00006 0.00000 0.00002 0.00021 0.00029 51 3S -0.00033 0.00067 0.00078 -0.00016 0.00023 52 3PX -0.00002 -0.00012 -0.00010 -0.00061 -0.00159 53 3PY -0.00037 0.00012 0.00001 0.00020 0.00098 54 3PZ 0.00055 -0.00025 -0.00057 -0.00026 -0.00039 55 4XX 0.00004 -0.00002 -0.00006 -0.00007 -0.00012 56 4YY 0.00002 -0.00001 -0.00005 -0.00011 -0.00012 57 4ZZ 0.00000 -0.00002 -0.00001 -0.00011 -0.00017 58 4XY 0.00000 -0.00001 0.00003 0.00001 -0.00006 59 4XZ 0.00003 -0.00001 -0.00003 0.00001 0.00000 60 4YZ 0.00001 -0.00001 0.00002 0.00004 -0.00004 61 5 C 1S -0.00002 0.00001 -0.00004 -0.00011 0.00015 62 2S -0.00009 0.00001 -0.00010 -0.00016 0.00035 63 2PX 0.00003 -0.00004 0.00009 0.00013 -0.00014 64 2PY 0.00001 0.00000 0.00007 0.00005 0.00002 65 2PZ 0.00002 -0.00006 0.00002 0.00021 -0.00029 66 3S 0.00074 -0.00009 0.00078 -0.00016 -0.00023 67 3PX -0.00011 -0.00006 -0.00010 -0.00062 0.00159 68 3PY -0.00023 0.00031 -0.00001 -0.00021 0.00098 69 3PZ -0.00041 0.00044 -0.00057 -0.00027 0.00039 70 4XX -0.00003 0.00003 -0.00006 -0.00007 0.00011 71 4YY -0.00002 0.00001 -0.00005 -0.00011 0.00012 72 4ZZ -0.00002 -0.00001 -0.00001 -0.00011 0.00017 73 4XY 0.00001 0.00000 -0.00003 -0.00001 -0.00006 74 4XZ -0.00002 0.00003 -0.00003 0.00001 0.00000 75 4YZ 0.00001 0.00000 -0.00002 -0.00004 -0.00004 76 6 C 1S 0.00001 -0.00002 0.00006 -0.00006 0.00021 77 2S 0.00006 -0.00014 0.00018 -0.00047 0.00108 78 2PX -0.00001 -0.00005 -0.00003 0.00004 0.00002 79 2PY 0.00001 0.00000 -0.00006 0.00007 -0.00013 80 2PZ 0.00000 0.00002 0.00002 -0.00005 0.00017 81 3S -0.00071 0.00121 -0.00118 0.00190 -0.00514 82 3PX 0.00005 0.00025 0.00025 -0.00103 0.00110 83 3PY 0.00034 -0.00055 0.00082 -0.00046 0.00183 84 3PZ -0.00011 -0.00033 -0.00040 -0.00009 0.00005 85 4XX -0.00001 0.00004 0.00005 -0.00003 0.00008 86 4YY 0.00000 0.00000 0.00004 -0.00019 0.00029 87 4ZZ 0.00001 0.00001 0.00006 -0.00012 0.00021 88 4XY 0.00000 -0.00002 -0.00003 0.00008 -0.00014 89 4XZ 0.00002 -0.00001 0.00004 0.00010 -0.00015 90 4YZ 0.00001 0.00002 0.00002 0.00003 -0.00007 91 7 H 1S 0.00001 0.00002 0.00003 0.00002 0.00003 92 2S 0.00010 -0.00007 0.00014 -0.00020 0.00037 93 8 H 1S 0.00002 0.00002 0.00003 0.00002 -0.00003 94 2S -0.00010 0.00008 0.00014 -0.00020 -0.00037 95 9 H 1S 0.00002 0.00001 -0.00001 -0.00008 -0.00010 96 2S 0.00013 -0.00003 -0.00027 -0.00006 0.00002 97 10 H 1S 0.00011 -0.00004 -0.00008 -0.00003 -0.00016 98 2S -0.00047 -0.00009 0.00006 -0.00040 -0.00043 99 11 H 1S -0.00007 0.00009 -0.00008 -0.00003 0.00016 100 2S 0.00006 -0.00047 0.00006 -0.00040 0.00042 101 12 H 1S 0.00000 0.00002 -0.00001 -0.00009 0.00010 102 2S -0.00007 0.00011 -0.00027 -0.00006 -0.00003 103 13 H 1S 0.00001 -0.00004 0.00002 0.00005 -0.00012 104 2S 0.00012 -0.00015 0.00018 0.00052 -0.00087 105 14 H 1S -0.00004 0.00000 0.00002 0.00005 0.00012 106 2S -0.00018 0.00007 0.00017 0.00052 0.00088 107 15 C 1S 0.00001 0.00002 0.99307 0.00001 0.00000 108 2S 0.00015 0.00022 0.04855 -0.00060 0.00000 109 2PX 0.00010 0.00014 0.00076 0.00005 0.00000 110 2PY -0.00032 0.00023 0.00000 0.00000 0.00013 111 2PZ -0.00010 -0.00014 -0.00052 -0.00005 0.00000 112 3S -0.00162 -0.00226 -0.01409 0.00255 0.00001 113 3PX -0.00029 -0.00041 -0.00091 0.00117 0.00001 114 3PY 0.00085 -0.00061 0.00000 0.00000 0.00010 115 3PZ 0.00027 0.00038 0.00027 -0.00089 0.00000 116 4XX 0.00008 0.00011 -0.00870 0.00008 0.00000 117 4YY 0.00025 0.00035 -0.00878 -0.00001 0.00000 118 4ZZ 0.00007 0.00009 -0.00871 -0.00004 0.00000 119 4XY -0.00015 0.00010 0.00000 0.00000 0.00000 120 4XZ -0.00007 -0.00009 0.00003 -0.00022 0.00000 121 4YZ 0.00014 -0.00010 0.00000 0.00000 0.00002 122 16 C 1S 0.00001 0.00000 -0.00014 0.69890 0.70562 123 2S 0.00024 0.00012 -0.00042 0.03454 0.03608 124 2PX -0.00026 0.00000 -0.00001 -0.00033 -0.00027 125 2PY -0.00014 -0.00004 -0.00013 -0.00018 0.00017 126 2PZ 0.00019 0.00001 0.00001 0.00059 0.00072 127 3S -0.00215 -0.00020 0.00097 -0.00785 -0.02205 128 3PX 0.00103 -0.00021 -0.00065 -0.00011 0.00052 129 3PY 0.00070 0.00012 0.00051 0.00069 -0.00572 130 3PZ -0.00088 0.00022 0.00076 -0.00110 -0.00435 131 4XX 0.00014 -0.00001 0.00006 -0.00633 -0.00609 132 4YY 0.00011 -0.00008 -0.00004 -0.00636 -0.00574 133 4ZZ 0.00007 -0.00002 -0.00005 -0.00628 -0.00599 134 4XY 0.00009 0.00003 -0.00004 0.00008 -0.00005 135 4XZ -0.00009 0.00001 -0.00016 -0.00016 -0.00012 136 4YZ -0.00007 -0.00004 0.00000 0.00011 0.00002 137 17 C 1S 0.00000 0.00001 -0.00014 0.70524 -0.69928 138 2S 0.00003 0.00027 -0.00042 0.03487 -0.03577 139 2PX 0.00008 -0.00024 -0.00001 -0.00033 0.00027 140 2PY -0.00001 0.00015 0.00013 0.00018 0.00017 141 2PZ -0.00005 0.00018 0.00001 0.00059 -0.00071 142 3S 0.00050 -0.00210 0.00097 -0.00805 0.02198 143 3PX -0.00053 0.00091 -0.00065 -0.00011 -0.00052 144 3PY 0.00011 -0.00071 -0.00051 -0.00063 -0.00572 145 3PZ 0.00049 -0.00076 0.00075 -0.00114 0.00433 146 4XX -0.00005 0.00013 0.00006 -0.00639 0.00604 147 4YY -0.00011 0.00008 -0.00004 -0.00641 0.00569 148 4ZZ -0.00004 0.00006 -0.00005 -0.00634 0.00593 149 4XY 0.00000 -0.00009 0.00004 -0.00008 -0.00006 150 4XZ 0.00003 -0.00009 -0.00016 -0.00016 0.00012 151 4YZ 0.00001 0.00008 0.00000 -0.00011 0.00002 152 18 H 1S 0.00007 0.00010 -0.00008 -0.00011 0.00000 153 2S 0.00013 0.00018 0.00274 0.00000 0.00000 154 19 H 1S 0.00011 0.00007 0.00006 -0.00022 -0.00016 155 2S 0.00006 0.00010 0.00033 0.00145 0.00018 156 20 H 1S 0.00003 0.00013 0.00006 -0.00022 0.00016 157 2S 0.00008 0.00009 0.00033 0.00146 -0.00017 158 21 H 1S 0.00010 0.00014 -0.00018 -0.00010 0.00000 159 2S 0.00006 0.00009 0.00246 0.00002 0.00000 160 22 O 1S 0.97955 0.16111 -0.00008 -0.00005 -0.00016 161 2S 0.02536 0.00424 -0.00007 -0.00002 -0.00050 162 2PX 0.00020 0.00003 0.00008 -0.00008 -0.00004 163 2PY 0.00085 0.00013 0.00000 0.00003 -0.00003 164 2PZ -0.00014 -0.00001 -0.00006 0.00006 0.00002 165 3S 0.01292 0.00195 0.00167 0.00068 0.00466 166 3PX 0.00040 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188 4XZ 0.00382 189 4YZ 0.00628 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.926781 0.551155 -0.044504 -0.030720 -0.021558 0.511334 2 C 0.551155 4.926670 0.511387 -0.021564 -0.030722 -0.044492 3 C -0.044504 0.511387 5.029731 0.375303 -0.035375 -0.023850 4 C -0.030720 -0.021564 0.375303 5.061503 0.339166 -0.035371 5 C -0.021558 -0.030722 -0.035375 0.339166 5.061527 0.375289 6 C 0.511334 -0.044492 -0.023850 -0.035371 0.375289 5.029727 7 H 0.368705 -0.050670 0.006254 -0.000187 0.005456 -0.053711 8 H -0.050674 0.368703 -0.053711 0.005456 -0.000187 0.006254 9 H 0.007152 -0.041432 0.363141 -0.049999 0.005445 0.000206 10 H 0.000943 0.003918 -0.034000 0.352023 -0.030478 0.001752 11 H 0.003919 0.000943 0.001753 -0.030483 0.352023 -0.034002 12 H -0.041429 0.007153 0.000206 0.005445 -0.049999 0.363140 13 H -0.006116 0.002115 0.002048 -0.032923 0.372525 -0.038346 14 H 0.002114 -0.006115 -0.038352 0.372529 -0.032927 0.002050 15 C -0.000148 -0.000148 0.000315 -0.000420 -0.000419 0.000315 16 C -0.033005 -0.034424 0.159126 -0.009649 -0.018642 -0.011953 17 C -0.034468 -0.032993 -0.011949 -0.018633 -0.009659 0.159175 18 H -0.000070 -0.000070 0.000908 0.000555 0.000554 0.000909 19 H 0.002522 -0.006343 -0.031323 0.001367 0.000292 0.001796 20 H -0.006343 0.002519 0.001796 0.000292 0.001369 -0.031334 21 H 0.000013 0.000013 -0.000132 0.000098 0.000098 -0.000132 22 O 0.000993 0.001071 -0.021074 -0.007168 0.001089 -0.000632 23 O 0.001073 0.000992 -0.000630 0.001087 -0.007164 -0.021085 7 8 9 10 11 12 1 C 0.368705 -0.050674 0.007152 0.000943 0.003919 -0.041429 2 C -0.050670 0.368703 -0.041432 0.003918 0.000943 0.007153 3 C 0.006254 -0.053711 0.363141 -0.034000 0.001753 0.000206 4 C -0.000187 0.005456 -0.049999 0.352023 -0.030483 0.005445 5 C 0.005456 -0.000187 0.005445 -0.030478 0.352023 -0.049999 6 C -0.053711 0.006254 0.000206 0.001752 -0.034002 0.363140 7 H 0.622232 -0.007450 -0.000136 0.000016 -0.000192 -0.007465 8 H -0.007450 0.622238 -0.007465 -0.000192 0.000016 -0.000136 9 H -0.000136 -0.007465 0.610289 -0.000703 -0.000175 -0.000004 10 H 0.000016 -0.000192 -0.000703 0.608696 -0.014023 -0.000175 11 H -0.000192 0.000016 -0.000175 -0.014023 0.608704 -0.000703 12 H -0.007465 -0.000136 -0.000004 -0.000175 -0.000703 0.610285 13 H -0.000043 0.000006 -0.000125 0.004663 -0.040771 -0.000810 14 H 0.000006 -0.000043 -0.000810 -0.040775 0.004663 -0.000125 15 C 0.000000 0.000000 -0.000094 -0.000779 -0.000780 -0.000094 16 C -0.000002 0.001183 -0.014282 -0.012452 0.001400 0.001871 17 C 0.001183 -0.000002 0.001869 0.001400 -0.012444 -0.014290 18 H 0.000000 0.000000 0.000011 -0.001632 -0.001631 0.000011 19 H 0.000003 0.000552 -0.001370 0.000686 -0.000069 -0.000049 20 H 0.000553 0.000003 -0.000049 -0.000069 0.000686 -0.001372 21 H 0.000000 0.000000 0.000001 0.000316 0.000316 0.000001 22 O 0.000002 -0.000032 0.001400 0.016355 -0.000047 -0.000023 23 O -0.000032 0.000002 -0.000023 -0.000047 0.016348 0.001402 13 14 15 16 17 18 1 C -0.006116 0.002114 -0.000148 -0.033005 -0.034468 -0.000070 2 C 0.002115 -0.006115 -0.000148 -0.034424 -0.032993 -0.000070 3 C 0.002048 -0.038352 0.000315 0.159126 -0.011949 0.000908 4 C -0.032923 0.372529 -0.000420 -0.009649 -0.018633 0.000555 5 C 0.372525 -0.032927 -0.000419 -0.018642 -0.009659 0.000554 6 C -0.038346 0.002050 0.000315 -0.011953 0.159175 0.000909 7 H -0.000043 0.000006 0.000000 -0.000002 0.001183 0.000000 8 H 0.000006 -0.000043 0.000000 0.001183 -0.000002 0.000000 9 H -0.000125 -0.000810 -0.000094 -0.014282 0.001869 0.000011 10 H 0.004663 -0.040775 -0.000779 -0.012452 0.001400 -0.001632 11 H -0.040771 0.004663 -0.000780 0.001400 -0.012444 -0.001631 12 H -0.000810 -0.000125 -0.000094 0.001871 -0.014290 0.000011 13 H 0.604321 -0.013181 -0.000022 0.000377 0.002675 0.000046 14 H -0.013181 0.604333 -0.000022 0.002674 0.000377 0.000046 15 C -0.000022 -0.000022 4.680547 -0.052126 -0.052128 0.357227 16 C 0.000377 0.002674 -0.052126 4.956462 0.452963 0.005198 17 C 0.002675 0.000377 -0.052128 0.452963 4.956490 0.005197 18 H 0.000046 0.000046 0.357227 0.005198 0.005197 0.641506 19 H 0.000006 -0.000098 0.005572 0.382444 -0.039910 -0.000368 20 H -0.000098 0.000006 0.005572 -0.039911 0.382444 -0.000368 21 H -0.000002 -0.000002 0.364828 0.003053 0.003055 -0.062045 22 O -0.000035 0.000097 0.246434 0.209178 -0.032248 -0.047736 23 O 0.000097 -0.000035 0.246442 -0.032242 0.209157 -0.047739 19 20 21 22 23 1 C 0.002522 -0.006343 0.000013 0.000993 0.001073 2 C -0.006343 0.002519 0.000013 0.001071 0.000992 3 C -0.031323 0.001796 -0.000132 -0.021074 -0.000630 4 C 0.001367 0.000292 0.000098 -0.007168 0.001087 5 C 0.000292 0.001369 0.000098 0.001089 -0.007164 6 C 0.001796 -0.031334 -0.000132 -0.000632 -0.021085 7 H 0.000003 0.000553 0.000000 0.000002 -0.000032 8 H 0.000552 0.000003 0.000000 -0.000032 0.000002 9 H -0.001370 -0.000049 0.000001 0.001400 -0.000023 10 H 0.000686 -0.000069 0.000316 0.016355 -0.000047 11 H -0.000069 0.000686 0.000316 -0.000047 0.016348 12 H -0.000049 -0.001372 0.000001 -0.000023 0.001402 13 H 0.000006 -0.000098 -0.000002 -0.000035 0.000097 14 H -0.000098 0.000006 -0.000002 0.000097 -0.000035 15 C 0.005572 0.005572 0.364828 0.246434 0.246442 16 C 0.382444 -0.039911 0.003053 0.209178 -0.032242 17 C -0.039910 0.382444 0.003055 -0.032248 0.209157 18 H -0.000368 -0.000368 -0.062045 -0.047736 -0.047739 19 H 0.551250 -0.001043 0.000111 -0.037954 0.002415 20 H -0.001043 0.551283 0.000111 0.002415 -0.037958 21 H 0.000111 0.000111 0.610367 -0.037523 -0.037523 22 O -0.037954 0.002415 -0.037523 8.238473 -0.040235 23 O 0.002415 -0.037958 -0.037523 -0.040235 8.238517 Mulliken charges: 1 1 C -0.107669 2 C -0.107667 3 C -0.157067 4 C -0.277704 5 C -0.277703 6 C -0.157039 7 H 0.115480 8 H 0.115481 9 H 0.127152 10 H 0.144557 11 H 0.144548 12 H 0.127160 13 H 0.143593 14 H 0.143588 15 C 0.199928 16 C 0.082760 17 C 0.082742 18 H 0.149490 19 H 0.169511 20 H 0.169497 21 H 0.154981 22 O -0.492800 23 O -0.492818 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007811 2 C 0.007814 3 C -0.029915 4 C 0.010441 5 C 0.010438 6 C -0.029879 15 C 0.504398 16 C 0.252271 17 C 0.252239 22 O -0.492800 23 O -0.492818 APT charges: 1 1 C -0.484313 2 C -0.484257 3 C -0.592945 4 C -0.861246 5 C -0.861223 6 C -0.592966 7 H 0.584565 8 H 0.584567 9 H 0.460192 10 H 0.334954 11 H 0.334962 12 H 0.460179 13 H 0.546135 14 H 0.546142 15 C -0.539839 16 C -0.365208 17 C -0.365250 18 H 0.319911 19 H 0.517973 20 H 0.518021 21 H 0.630609 22 O -0.345468 23 O -0.345495 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.100252 2 C 0.100310 3 C -0.132753 4 C 0.019851 5 C 0.019874 6 C -0.132787 15 C 0.410680 16 C 0.152765 17 C 0.152771 22 O -0.345468 23 O -0.345495 Electronic spatial extent (au): = 1390.8392 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3103 Y= 0.0000 Z= -0.2099 Tot= 0.3746 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8583 YY= -66.1591 ZZ= -61.7277 XY= 0.0006 XZ= -2.6009 YZ= -0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2766 YY= -1.5774 ZZ= 2.8540 XY= 0.0006 XZ= -2.6009 YZ= -0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -34.8772 YYY= 0.0037 ZZZ= -2.9514 XYY= 5.2675 XXY= -0.0033 XXZ= 1.4963 XZZ= -3.9435 YZZ= -0.0013 YYZ= -5.0915 XYZ= 0.0026 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.5957 YYYY= -454.7175 ZZZZ= -407.1468 XXXY= 0.0098 XXXZ= -19.5298 YYYX= -0.0004 YYYZ= -0.0006 ZZZX= 0.3717 ZZZY= 0.0059 XXYY= -253.5499 XXZZ= -216.4308 YYZZ= -137.9496 XXYZ= -0.0059 YYXZ= -3.5035 ZZXY= -0.0024 N-N= 6.604931155310D+02 E-N=-2.486040226591D+03 KE= 4.958095025254D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.170436 29.026869 2 O -19.170424 29.026929 3 O -10.293252 15.889667 4 O -10.241240 15.882510 5 O -10.240712 15.893947 6 O -10.188199 15.891462 7 O -10.188173 15.885024 8 O -10.180507 15.882655 9 O -10.180310 15.889292 10 O -10.166796 15.876190 11 O -10.166284 15.886105 12 O -1.088071 2.283550 13 O -0.999381 2.767628 14 O -0.835085 1.394706 15 O -0.760561 1.677540 16 O -0.734134 1.497482 17 O -0.732313 1.513691 18 O -0.641315 1.900762 19 O -0.612375 1.610891 20 O -0.599427 1.542355 21 O -0.587121 1.401525 22 O -0.527545 1.247111 23 O -0.511451 1.103859 24 O -0.493558 1.049596 25 O -0.470955 1.359546 26 O -0.443156 1.027715 27 O -0.442925 1.608602 28 O -0.434988 1.690127 29 O -0.406473 1.392581 30 O -0.399572 1.219045 31 O -0.388391 1.812013 32 O -0.385875 1.223111 33 O -0.372170 1.422893 34 O -0.355793 1.385023 35 O -0.347156 2.473910 36 O -0.324459 1.482130 37 O -0.317519 1.405737 38 O -0.313658 1.774138 39 O -0.279434 1.502705 40 O -0.202596 1.352119 41 O -0.183883 1.752008 42 V 0.000739 1.510783 43 V 0.017743 1.637668 44 V 0.080533 0.954764 45 V 0.107047 1.041342 46 V 0.113920 1.991203 47 V 0.120980 0.961764 48 V 0.125969 1.514116 49 V 0.132783 1.334334 50 V 0.144515 1.274113 51 V 0.146386 1.254233 52 V 0.164474 1.924918 53 V 0.168397 1.646727 54 V 0.175849 1.299193 55 V 0.191582 1.262858 56 V 0.192288 1.997576 57 V 0.203079 1.233074 58 V 0.228773 1.228818 59 V 0.235368 1.167234 60 V 0.242935 1.427124 61 V 0.252975 1.464762 62 V 0.309588 1.689236 63 V 0.313845 1.507985 64 V 0.327892 1.919343 65 V 0.358490 2.545101 66 V 0.437462 1.981474 67 V 0.471549 1.808811 68 V 0.475892 1.813579 69 V 0.493249 1.677263 70 V 0.513310 2.067401 71 V 0.522676 1.954916 72 V 0.542358 2.476043 73 V 0.544423 1.920667 74 V 0.552829 1.951692 75 V 0.561827 2.277125 76 V 0.574670 2.142443 77 V 0.605504 2.269544 78 V 0.618988 1.980513 79 V 0.636765 1.989852 80 V 0.646217 2.490601 81 V 0.677811 2.473469 82 V 0.688265 2.500748 83 V 0.708617 2.479214 84 V 0.722650 2.481072 85 V 0.745060 2.569238 86 V 0.771364 2.526717 87 V 0.778577 2.228519 88 V 0.801057 2.668600 89 V 0.807654 2.458745 90 V 0.816147 2.575279 91 V 0.834039 2.514500 92 V 0.850860 2.703652 93 V 0.851659 2.261066 94 V 0.856989 2.778635 95 V 0.881756 2.806308 96 V 0.882718 2.627009 97 V 0.888651 2.727436 98 V 0.893904 2.460830 99 V 0.896021 2.577733 100 V 0.914005 2.683322 101 V 0.924714 2.584052 102 V 0.941915 2.582426 103 V 0.952609 2.695546 104 V 1.007914 2.239638 105 V 1.014801 2.431954 106 V 1.026739 2.835737 107 V 1.038008 2.336849 108 V 1.097702 3.176126 109 V 1.098681 2.941640 110 V 1.129617 2.461235 111 V 1.187396 2.701312 112 V 1.188672 3.037214 113 V 1.223301 2.411629 114 V 1.236764 2.496517 115 V 1.281798 2.619809 116 V 1.292353 2.575786 117 V 1.378412 2.658465 118 V 1.379660 2.833307 119 V 1.428258 2.612362 120 V 1.444514 2.590205 121 V 1.451019 2.633014 122 V 1.482568 2.611927 123 V 1.502778 2.854309 124 V 1.518752 2.815066 125 V 1.531062 2.760419 126 V 1.622114 2.793440 127 V 1.647145 2.765060 128 V 1.665529 2.877752 129 V 1.713893 2.911182 130 V 1.736654 2.905693 131 V 1.771978 2.929474 132 V 1.775590 3.074885 133 V 1.795628 3.099263 134 V 1.855927 3.224022 135 V 1.862752 3.107616 136 V 1.899394 3.317326 137 V 1.915619 3.229714 138 V 1.931439 3.860326 139 V 1.969228 3.391446 140 V 1.987818 3.402628 141 V 1.993961 3.617274 142 V 2.005382 3.415506 143 V 2.027552 3.666216 144 V 2.032414 3.533172 145 V 2.057467 3.452160 146 V 2.104175 3.470958 147 V 2.128650 3.540951 148 V 2.158774 3.709529 149 V 2.163810 3.695890 150 V 2.218053 3.479252 151 V 2.240116 3.497984 152 V 2.258266 3.596299 153 V 2.270210 3.523024 154 V 2.304355 3.965294 155 V 2.314283 3.629715 156 V 2.320761 3.612415 157 V 2.385409 3.744539 158 V 2.409799 3.825920 159 V 2.411499 3.714466 160 V 2.445117 3.898476 161 V 2.457702 3.856422 162 V 2.484105 3.900990 163 V 2.525441 3.951428 164 V 2.547661 4.030181 165 V 2.595627 4.300141 166 V 2.629194 4.422937 167 V 2.673290 4.227667 168 V 2.691288 4.250880 169 V 2.698573 4.367761 170 V 2.704153 4.335462 171 V 2.737013 4.261366 172 V 2.756532 4.301631 173 V 2.834006 4.415766 174 V 2.849203 4.641403 175 V 2.859955 4.635439 176 V 2.945379 4.770571 177 V 3.118528 4.888153 178 V 3.142344 4.867321 179 V 4.014551 10.856292 180 V 4.145357 10.684716 181 V 4.149616 10.153385 182 V 4.251732 10.325578 183 V 4.276327 10.302848 184 V 4.373843 10.564952 185 V 4.412380 10.414675 186 V 4.468008 10.422285 187 V 4.512087 10.458728 188 V 4.677901 10.784190 189 V 4.941043 11.865242 Total kinetic energy from orbitals= 4.958095025254D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 194.528 0.004 175.141 -1.190 0.007 128.423 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 0.018764036 -0.018695768 0.000415319 2 6 0.018753556 0.018703245 0.000418560 3 6 -0.019816473 0.001088453 -0.007021821 4 6 -0.000883268 -0.008987022 0.012541602 5 6 -0.000883492 0.008978306 0.012546005 6 6 -0.019816623 -0.001084766 -0.007033135 7 1 -0.000350734 0.000823157 -0.002243143 8 1 -0.000350366 -0.000821708 -0.002240436 9 1 0.004472773 -0.000261342 0.000206517 10 1 0.008480127 0.000240215 -0.003091275 11 1 0.008479853 -0.000235129 -0.003092055 12 1 0.004473993 0.000258532 0.000206528 13 1 -0.004653458 -0.001708865 -0.004547121 14 1 -0.004652665 0.001710554 -0.004544411 15 6 0.021051510 0.000007166 -0.021543491 16 6 -0.001335307 -0.021253145 0.022366921 17 6 -0.001340075 0.021240717 0.022375795 18 1 -0.007456631 -0.000001044 -0.001849480 19 1 -0.003594847 0.005366013 -0.009567493 20 1 -0.003583018 -0.005361657 -0.009560402 21 1 -0.000674482 -0.000002015 0.008315090 22 8 -0.007542086 0.017450064 -0.001526846 23 8 -0.007542322 -0.017453960 -0.001531230 ------------------------------------------------------------------- Cartesian Forces: Max 0.022375795 RMS 0.010079528 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015331152 RMS 0.003645314 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04347 0.00052 0.00057 0.00209 0.00369 Eigenvalues --- 0.00736 0.01351 0.01369 0.01494 0.01591 Eigenvalues --- 0.01864 0.01977 0.02291 0.02366 0.02510 Eigenvalues --- 0.02913 0.03108 0.03317 0.03321 0.03727 Eigenvalues --- 0.04193 0.04291 0.04731 0.05018 0.05281 Eigenvalues --- 0.05302 0.05453 0.05786 0.06217 0.06465 Eigenvalues --- 0.08243 0.08437 0.08848 0.09478 0.11214 Eigenvalues --- 0.11795 0.12189 0.12733 0.15493 0.16233 Eigenvalues --- 0.16925 0.18887 0.23094 0.23916 0.25540 Eigenvalues --- 0.26083 0.27580 0.28274 0.29850 0.30385 Eigenvalues --- 0.31018 0.32082 0.33256 0.33973 0.35163 Eigenvalues --- 0.35183 0.36042 0.36146 0.38803 0.38926 Eigenvalues --- 0.40717 0.40996 0.43346 Eigenvectors required to have negative eigenvalues: R16 R8 D89 D91 D98 1 -0.55214 -0.55200 -0.18644 0.18641 -0.13881 D95 R23 D87 D85 D8 1 0.13881 0.13838 -0.11766 0.11765 0.11477 RFO step: Lambda0=4.438173612D-03 Lambda=-1.42227463D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.696 Iteration 1 RMS(Cart)= 0.03190553 RMS(Int)= 0.00050414 Iteration 2 RMS(Cart)= 0.00052617 RMS(Int)= 0.00021434 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021434 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65762 -0.01366 0.00000 -0.00169 -0.00221 2.65541 R2 2.62798 0.01533 0.00000 -0.00358 -0.00382 2.62416 R3 2.05100 0.00172 0.00000 0.00360 0.00360 2.05460 R4 2.62795 0.01533 0.00000 -0.00357 -0.00382 2.62414 R5 2.05101 0.00172 0.00000 0.00359 0.00359 2.05460 R6 2.84862 0.00305 0.00000 0.00834 0.00847 2.85709 R7 2.05900 -0.00041 0.00000 -0.00085 -0.00085 2.05815 R8 4.05270 0.00079 0.00000 0.17510 0.17527 4.22797 R9 2.91200 0.00339 0.00000 0.02077 0.02070 2.93270 R10 2.09493 -0.00748 0.00000 -0.01617 -0.01602 2.07891 R11 2.09785 -0.00670 0.00000 -0.01457 -0.01457 2.08328 R12 2.84864 0.00305 0.00000 0.00834 0.00847 2.85711 R13 2.09492 -0.00748 0.00000 -0.01617 -0.01601 2.07891 R14 2.09785 -0.00670 0.00000 -0.01457 -0.01457 2.08328 R15 2.05901 -0.00042 0.00000 -0.00086 -0.00086 2.05815 R16 4.05214 0.00078 0.00000 0.17513 0.17530 4.22744 R17 4.29224 0.00202 0.00000 0.05761 0.05767 4.34991 R18 4.29156 0.00203 0.00000 0.05766 0.05772 4.34928 R19 2.07411 -0.00234 0.00000 -0.00116 -0.00143 2.07269 R20 2.07528 -0.00199 0.00000 0.00038 0.00038 2.07566 R21 2.74459 -0.01321 0.00000 -0.03747 -0.03752 2.70707 R22 2.74457 -0.01321 0.00000 -0.03747 -0.03752 2.70705 R23 2.64722 0.00407 0.00000 -0.01755 -0.01700 2.63022 R24 2.02847 0.00229 0.00000 0.00379 0.00379 2.03225 R25 2.66899 -0.00857 0.00000 -0.02610 -0.02630 2.64269 R26 2.02849 0.00229 0.00000 0.00378 0.00378 2.03227 R27 2.66904 -0.00856 0.00000 -0.02611 -0.02631 2.64273 A1 2.05846 -0.00022 0.00000 0.00589 0.00566 2.06411 A2 2.09699 -0.00005 0.00000 -0.00221 -0.00237 2.09462 A3 2.11456 -0.00009 0.00000 -0.00849 -0.00857 2.10599 A4 2.05848 -0.00022 0.00000 0.00589 0.00566 2.06414 A5 2.09697 -0.00005 0.00000 -0.00221 -0.00236 2.09461 A6 2.11455 -0.00009 0.00000 -0.00849 -0.00858 2.10598 A7 2.09763 -0.00051 0.00000 0.00065 0.00115 2.09877 A8 2.10638 -0.00134 0.00000 -0.01238 -0.01279 2.09359 A9 1.66908 0.00668 0.00000 0.03124 0.03102 1.70009 A10 2.00371 0.00024 0.00000 0.01005 0.01000 2.01371 A11 1.69707 -0.00309 0.00000 -0.03397 -0.03403 1.66304 A12 1.71082 0.00004 0.00000 0.00505 0.00555 1.71637 A13 1.96884 -0.00116 0.00000 -0.00094 -0.00130 1.96754 A14 1.91825 -0.00015 0.00000 0.00337 0.00375 1.92201 A15 1.88373 0.00038 0.00000 -0.00508 -0.00511 1.87861 A16 1.93016 0.00093 0.00000 0.00724 0.00706 1.93722 A17 1.91225 0.00039 0.00000 -0.00330 -0.00302 1.90923 A18 1.84596 -0.00035 0.00000 -0.00171 -0.00183 1.84412 A19 1.96885 -0.00115 0.00000 -0.00093 -0.00130 1.96756 A20 1.93016 0.00093 0.00000 0.00724 0.00705 1.93722 A21 1.91225 0.00039 0.00000 -0.00330 -0.00302 1.90923 A22 1.91827 -0.00015 0.00000 0.00337 0.00376 1.92203 A23 1.88371 0.00038 0.00000 -0.00508 -0.00512 1.87859 A24 1.84596 -0.00035 0.00000 -0.00171 -0.00183 1.84412 A25 2.09758 -0.00051 0.00000 0.00065 0.00115 2.09873 A26 2.10637 -0.00134 0.00000 -0.01237 -0.01279 2.09358 A27 1.66915 0.00668 0.00000 0.03125 0.03102 1.70016 A28 2.00368 0.00024 0.00000 0.01005 0.01000 2.01368 A29 1.69725 -0.00309 0.00000 -0.03399 -0.03405 1.66319 A30 1.71078 0.00004 0.00000 0.00504 0.00554 1.71632 A31 2.14641 -0.00067 0.00000 0.00474 0.00488 2.15129 A32 2.14661 -0.00067 0.00000 0.00473 0.00487 2.15148 A33 2.02284 -0.00537 0.00000 -0.05675 -0.05655 1.96630 A34 1.89785 -0.00030 0.00000 0.00783 0.00759 1.90544 A35 1.89786 -0.00031 0.00000 0.00782 0.00759 1.90545 A36 1.88855 0.00114 0.00000 0.01767 0.01731 1.90586 A37 1.88856 0.00115 0.00000 0.01767 0.01731 1.90587 A38 1.86180 0.00452 0.00000 0.01073 0.01079 1.87259 A39 1.88086 -0.00063 0.00000 -0.00869 -0.00863 1.87223 A40 1.53279 0.00303 0.00000 0.00499 0.00432 1.53711 A41 1.79123 0.00538 0.00000 0.01994 0.01979 1.81101 A42 2.30124 -0.00511 0.00000 -0.03761 -0.03741 2.26384 A43 1.90600 -0.00242 0.00000 -0.00155 -0.00170 1.90430 A44 1.94096 0.00391 0.00000 0.03389 0.03379 1.97476 A45 1.88092 -0.00063 0.00000 -0.00867 -0.00862 1.87230 A46 1.53318 0.00303 0.00000 0.00490 0.00423 1.53741 A47 1.79119 0.00538 0.00000 0.01994 0.01979 1.81098 A48 2.30110 -0.00511 0.00000 -0.03758 -0.03737 2.26373 A49 1.90597 -0.00243 0.00000 -0.00155 -0.00170 1.90427 A50 1.94089 0.00391 0.00000 0.03390 0.03381 1.97469 A51 1.07247 -0.00008 0.00000 -0.00572 -0.00590 1.06657 A52 1.81214 -0.00011 0.00000 -0.00102 -0.00104 1.81110 A53 1.81228 -0.00011 0.00000 -0.00103 -0.00105 1.81123 A54 1.87451 0.00012 0.00000 -0.00452 -0.00452 1.87000 A55 1.87451 0.00012 0.00000 -0.00451 -0.00451 1.87000 D1 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D2 2.96980 -0.00233 0.00000 -0.03184 -0.03211 2.93769 D3 -2.96991 0.00233 0.00000 0.03186 0.03213 -2.93778 D4 -0.00006 0.00000 0.00000 0.00002 0.00002 -0.00003 D5 0.61624 0.00369 0.00000 -0.00952 -0.00934 0.60690 D6 -2.95422 -0.00061 0.00000 -0.01161 -0.01131 -2.96554 D7 -1.15998 0.00333 0.00000 0.01117 0.01147 -1.14851 D8 -2.69891 0.00133 0.00000 -0.04105 -0.04104 -2.73994 D9 0.01382 -0.00297 0.00000 -0.04314 -0.04301 -0.02920 D10 1.80805 0.00098 0.00000 -0.02037 -0.02022 1.78783 D11 -0.61612 -0.00369 0.00000 0.00952 0.00934 -0.60678 D12 2.95411 0.00062 0.00000 0.01164 0.01134 2.96545 D13 1.15987 -0.00333 0.00000 -0.01115 -0.01145 1.14842 D14 2.69903 -0.00134 0.00000 0.04103 0.04101 2.74004 D15 -0.01393 0.00297 0.00000 0.04314 0.04302 0.02909 D16 -1.80816 -0.00098 0.00000 0.02036 0.02022 -1.78795 D17 0.58690 0.00322 0.00000 -0.01128 -0.01110 0.57580 D18 2.74972 0.00348 0.00000 0.00000 0.00001 2.74973 D19 -1.52824 0.00320 0.00000 -0.00305 -0.00301 -1.53125 D20 -2.95940 -0.00120 0.00000 -0.01840 -0.01825 -2.97766 D21 -0.79659 -0.00094 0.00000 -0.00712 -0.00714 -0.80373 D22 1.20864 -0.00123 0.00000 -0.01017 -0.01017 1.19848 D23 -1.17330 -0.00265 0.00000 -0.02741 -0.02698 -1.20028 D24 0.98952 -0.00238 0.00000 -0.01613 -0.01588 0.97364 D25 2.99475 -0.00267 0.00000 -0.01918 -0.01890 2.97585 D26 -1.01676 0.00249 0.00000 0.01740 0.01715 -0.99960 D27 1.31406 -0.00196 0.00000 -0.02338 -0.02345 1.29061 D28 -3.02740 0.00299 0.00000 0.01344 0.01349 -3.01390 D29 1.10301 0.00276 0.00000 0.01804 0.01764 1.12065 D30 -2.84936 -0.00168 0.00000 -0.02275 -0.02296 -2.87232 D31 -0.90763 0.00326 0.00000 0.01407 0.01398 -0.89365 D32 3.13493 0.00234 0.00000 0.02199 0.02168 -3.12658 D33 -0.81744 -0.00211 0.00000 -0.01880 -0.01892 -0.83637 D34 1.12429 0.00284 0.00000 0.01802 0.01802 1.14230 D35 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D36 2.15635 -0.00034 0.00000 0.00917 0.00933 2.16568 D37 -2.09873 0.00000 0.00000 0.00934 0.00939 -2.08934 D38 -2.15615 0.00034 0.00000 -0.00918 -0.00933 -2.16548 D39 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D40 2.02821 0.00035 0.00000 0.00017 0.00006 2.02828 D41 2.09894 0.00000 0.00000 -0.00935 -0.00940 2.08954 D42 -2.02799 -0.00035 0.00000 -0.00017 -0.00007 -2.02806 D43 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D44 -1.72183 0.00041 0.00000 -0.02540 -0.02542 -1.74725 D45 0.46334 -0.00052 0.00000 -0.01907 -0.01932 0.44401 D46 2.53223 0.00023 0.00000 -0.02018 -0.02028 2.51195 D47 -0.58707 -0.00322 0.00000 0.01128 0.01110 -0.57597 D48 2.95945 0.00120 0.00000 0.01838 0.01823 2.97768 D49 1.17331 0.00265 0.00000 0.02740 0.02698 1.20029 D50 -2.74990 -0.00348 0.00000 0.00001 0.00000 -2.74990 D51 0.79662 0.00094 0.00000 0.00710 0.00713 0.80375 D52 -0.98952 0.00238 0.00000 0.01613 0.01587 -0.97365 D53 1.52806 -0.00319 0.00000 0.00306 0.00302 1.53108 D54 -1.20861 0.00123 0.00000 0.01015 0.01015 -1.19846 D55 -2.99475 0.00267 0.00000 0.01918 0.01890 -2.97585 D56 -0.46367 0.00052 0.00000 0.01909 0.01934 -0.44433 D57 1.72152 -0.00041 0.00000 0.02543 0.02545 1.74696 D58 -2.53255 -0.00023 0.00000 0.02020 0.02030 -2.51226 D59 1.01698 -0.00249 0.00000 -0.01742 -0.01717 0.99981 D60 -1.31386 0.00196 0.00000 0.02337 0.02344 -1.29042 D61 3.02759 -0.00299 0.00000 -0.01345 -0.01350 3.01409 D62 -1.10278 -0.00276 0.00000 -0.01805 -0.01766 -1.12044 D63 2.84957 0.00168 0.00000 0.02274 0.02294 2.87251 D64 0.90783 -0.00326 0.00000 -0.01408 -0.01399 0.89384 D65 -3.13470 -0.00234 0.00000 -0.02200 -0.02169 3.12679 D66 0.81765 0.00211 0.00000 0.01879 0.01891 0.83656 D67 -1.12409 -0.00284 0.00000 -0.01803 -0.01802 -1.14212 D68 -0.50841 0.00079 0.00000 0.02373 0.02387 -0.48454 D69 1.20936 0.00071 0.00000 0.02211 0.02221 1.23157 D70 0.50857 -0.00079 0.00000 -0.02374 -0.02387 0.48470 D71 -1.20896 -0.00071 0.00000 -0.02213 -0.02223 -1.23119 D72 2.58741 0.00006 0.00000 0.00315 0.00324 2.59065 D73 -2.58762 -0.00006 0.00000 -0.00312 -0.00322 -2.59083 D74 0.45625 0.00257 0.00000 0.01374 0.01389 0.47014 D75 1.56441 0.00246 0.00000 0.00748 0.00743 1.57184 D76 -1.56460 -0.00246 0.00000 -0.00745 -0.00740 -1.57201 D77 -0.45644 -0.00257 0.00000 -0.01372 -0.01387 -0.47031 D78 -1.98683 -0.00038 0.00000 0.00156 0.00165 -1.98517 D79 2.08563 0.00575 0.00000 0.05531 0.05563 2.14126 D80 0.05717 0.00152 0.00000 0.02047 0.02051 0.07768 D81 1.98677 0.00038 0.00000 -0.00155 -0.00164 1.98512 D82 -2.08568 -0.00575 0.00000 -0.05531 -0.05563 -2.14131 D83 -0.05723 -0.00152 0.00000 -0.02046 -0.02050 -0.07773 D84 -0.00012 0.00000 0.00000 0.00002 0.00002 -0.00011 D85 1.80681 0.00098 0.00000 -0.02202 -0.02171 1.78510 D86 -1.93353 -0.00478 0.00000 -0.01811 -0.01786 -1.95138 D87 -1.80651 -0.00098 0.00000 0.02194 0.02163 -1.78488 D88 0.00042 0.00000 0.00000 -0.00010 -0.00010 0.00032 D89 2.54327 -0.00576 0.00000 0.00382 0.00376 2.54702 D90 1.93331 0.00478 0.00000 0.01813 0.01788 1.95119 D91 -2.54294 0.00576 0.00000 -0.00391 -0.00385 -2.54678 D92 -0.00009 0.00000 0.00000 0.00001 0.00001 -0.00008 D93 1.95626 0.00008 0.00000 -0.01350 -0.01347 1.94279 D94 -0.03608 -0.00082 0.00000 -0.01265 -0.01257 -0.04865 D95 -2.71093 0.00651 0.00000 0.00813 0.00838 -2.70255 D96 -1.95615 -0.00009 0.00000 0.01347 0.01344 -1.94271 D97 0.03623 0.00082 0.00000 0.01264 0.01255 0.04878 D98 2.71065 -0.00651 0.00000 -0.00807 -0.00832 2.70233 Item Value Threshold Converged? Maximum Force 0.015331 0.000450 NO RMS Force 0.003645 0.000300 NO Maximum Displacement 0.121775 0.001800 NO RMS Displacement 0.031908 0.001200 NO Predicted change in Energy=-4.916853D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.072427 0.702961 -0.677686 2 6 0 2.072626 -0.702219 -0.678061 3 6 0 1.135356 -1.360186 0.107373 4 6 0 0.710081 -0.776365 1.435587 5 6 0 0.709888 0.775551 1.436004 6 6 0 1.134905 1.360212 0.108065 7 1 0 2.656566 1.247074 -1.415811 8 1 0 2.656899 -1.245762 -1.416502 9 1 0 0.999420 -2.435971 0.005391 10 1 0 -0.275546 -1.170716 1.724165 11 1 0 -0.275805 1.169494 1.724904 12 1 0 0.998704 2.436026 0.006722 13 1 0 1.412863 1.141447 2.202348 14 1 0 1.413063 -1.142500 2.201811 15 6 0 -2.384101 -0.000187 0.350403 16 6 0 -0.689476 -0.695718 -1.003566 17 6 0 -0.689509 0.696133 -1.003227 18 1 0 -2.236847 -0.000410 1.437292 19 1 0 -0.419064 -1.382587 -1.785629 20 1 0 -0.419357 1.383312 -1.785118 21 1 0 -3.445339 -0.000201 0.067139 22 8 0 -1.746690 -1.153732 -0.210983 23 8 0 -1.746840 1.153672 -0.210487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405180 0.000000 3 C 2.398123 1.388633 0.000000 4 C 2.917244 2.515856 1.511905 0.000000 5 C 2.515843 2.917212 2.551011 1.551917 0.000000 6 C 1.388644 2.398111 2.720399 2.551030 1.511915 7 H 1.087247 2.164487 3.381120 4.001697 3.484929 8 H 2.164481 1.087249 2.156474 3.484946 4.001668 9 H 3.386861 2.150528 1.089124 2.209857 3.527656 10 H 3.846106 3.391768 2.154196 1.100113 2.200471 11 H 3.391797 3.846125 3.317690 2.200465 1.100112 12 H 2.150537 3.386859 3.800004 3.527665 2.209850 13 H 2.986954 3.482980 3.274767 2.181703 1.102423 14 H 3.483101 2.987061 2.123954 1.102424 2.181705 15 C 4.627313 4.627418 3.780905 3.369575 3.369431 16 C 3.112974 2.781223 2.237346 2.813313 3.174012 17 C 2.781063 3.112958 2.965133 3.174101 2.813267 18 H 4.851567 4.851681 3.871619 3.047375 3.047190 19 H 3.432867 2.810361 2.449527 3.466800 4.038689 20 H 2.810387 3.432928 3.677695 4.038908 3.467015 21 H 5.612035 5.612138 4.778488 4.443264 4.443140 22 O 4.272092 3.874170 2.906917 2.981496 3.531214 23 O 3.874044 4.272151 3.837653 3.531440 2.981514 6 7 8 9 10 6 C 0.000000 7 H 2.156490 0.000000 8 H 3.381105 2.492836 0.000000 9 H 3.799987 4.281444 2.487089 0.000000 10 H 3.317642 4.929750 4.297517 2.486080 0.000000 11 H 2.154215 4.297546 4.929772 4.193126 2.340210 12 H 1.089126 2.487108 4.281441 4.871997 4.193079 13 H 2.123944 3.827405 4.510263 4.218468 2.902668 14 H 3.274861 4.510383 3.827530 2.582330 1.755090 15 C 3.780584 5.484841 5.484988 4.183335 2.775493 16 C 2.964952 3.891064 3.416326 2.626565 2.799550 17 C 2.237065 3.416135 3.891041 3.698630 3.330940 18 H 3.871285 5.800163 5.800327 4.296013 2.301872 19 H 3.677478 4.063420 3.101052 2.515843 3.519110 20 H 2.449573 3.101008 4.063405 4.450368 4.342673 21 H 4.778183 6.402193 6.402337 5.068794 3.763433 22 O 3.837355 5.157920 4.566546 3.038433 2.430915 23 O 2.906646 4.566346 5.157972 4.524830 3.363089 11 12 13 14 15 11 H 0.000000 12 H 2.486087 0.000000 13 H 1.755089 2.582293 0.000000 14 H 2.902591 4.218526 2.283947 0.000000 15 C 2.775305 4.182896 4.376067 4.376191 0.000000 16 C 3.330869 3.698439 4.251222 3.859369 2.277883 17 C 2.799629 2.626269 3.859273 4.251312 2.277897 18 H 2.301539 4.295526 3.899939 3.900090 1.096819 19 H 4.342521 4.450213 5.062674 4.394771 3.214814 20 H 3.519457 2.515908 4.394931 5.062914 3.214768 21 H 3.763286 5.068370 5.428131 5.428236 1.098392 22 O 3.362817 4.524483 4.590728 3.975643 1.432520 23 O 2.431036 3.038030 3.975632 4.590924 1.432511 16 17 18 19 20 16 C 0.000000 17 C 1.391851 0.000000 18 H 2.972474 2.972467 0.000000 19 H 1.075422 2.237492 3.949932 0.000000 20 H 2.237444 1.075430 3.949921 2.765900 0.000000 21 H 3.037258 3.037295 1.826957 3.808160 3.808087 22 O 1.398452 2.273166 2.070559 2.072311 3.267462 23 O 2.273156 1.398474 2.070552 3.267518 2.072295 21 22 23 21 H 0.000000 22 O 2.072051 0.000000 23 O 2.072051 2.307404 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 2.067939 0.702917 -0.708088 2 6 0 2.068115 -0.702263 -0.708423 3 6 0 1.142241 -1.360195 0.090441 4 6 0 0.736136 -0.776329 1.424621 5 6 0 0.735968 0.775587 1.424994 6 6 0 1.141833 1.360203 0.091058 7 1 0 2.641399 1.247000 -1.454561 8 1 0 2.641692 -1.245836 -1.455182 9 1 0 1.004838 -2.435981 -0.009542 10 1 0 -0.245240 -1.170659 1.727369 11 1 0 -0.245459 1.169552 1.728041 12 1 0 1.004201 2.436016 -0.008348 13 1 0 1.449906 1.141497 2.181129 14 1 0 1.450070 -1.142450 2.180658 15 6 0 -2.373336 -0.000144 0.384066 16 6 0 -0.698385 -0.695737 -0.994136 17 6 0 -0.698397 0.696114 -0.993838 18 1 0 -2.210452 -0.000336 1.468722 19 1 0 -0.439268 -1.382633 -1.779989 20 1 0 -0.439520 1.383266 -1.779557 21 1 0 -3.438542 -0.000153 0.116108 22 8 0 -1.744087 -1.153714 -0.186402 23 8 0 -1.744202 1.153690 -0.185974 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9063343 1.0592291 0.9899795 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 656.3017939628 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 0.000015 -0.006234 0.000006 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) = -500.486813266 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 0.008260249 -0.006056411 0.001189810 2 6 0.008255905 0.006058500 0.001189691 3 6 -0.008652647 0.000584584 -0.003668950 4 6 0.000210637 -0.002878630 0.004859554 5 6 0.000210211 0.002875049 0.004861351 6 6 -0.008652149 -0.000582190 -0.003673084 7 1 -0.000580832 0.000240864 -0.001146155 8 1 -0.000580186 -0.000240395 -0.001144694 9 1 0.002392776 -0.000228029 0.000484930 10 1 0.003324142 -0.000539102 -0.001801562 11 1 0.003324405 0.000542537 -0.001802188 12 1 0.002392988 0.000227087 0.000484597 13 1 -0.001509951 -0.000580942 -0.001408676 14 1 -0.001509699 0.000581424 -0.001407791 15 6 0.007255479 0.000002801 -0.007834136 16 6 0.000823716 -0.009567604 0.009122839 17 6 0.000816234 0.009561564 0.009126077 18 1 -0.003959155 -0.000001773 0.000137261 19 1 -0.001637265 0.002792723 -0.004257057 20 1 -0.001629403 -0.002790125 -0.004253276 21 1 -0.000424795 -0.000000787 0.003741689 22 8 -0.004065293 0.005749162 -0.001399240 23 8 -0.004065367 -0.005750309 -0.001400991 ------------------------------------------------------------------- Cartesian Forces: Max 0.009567604 RMS 0.004104811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005759626 RMS 0.001409480 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04204 0.00052 0.00057 0.00209 0.00369 Eigenvalues --- 0.00737 0.01363 0.01369 0.01493 0.01583 Eigenvalues --- 0.01828 0.01977 0.02291 0.02359 0.02510 Eigenvalues --- 0.02908 0.03108 0.03316 0.03320 0.03727 Eigenvalues --- 0.04172 0.04290 0.04730 0.05029 0.05279 Eigenvalues --- 0.05302 0.05452 0.05633 0.06218 0.06465 Eigenvalues --- 0.08241 0.08398 0.08865 0.09429 0.11209 Eigenvalues --- 0.11789 0.12181 0.12728 0.15491 0.16236 Eigenvalues --- 0.16921 0.18900 0.23091 0.23914 0.25535 Eigenvalues --- 0.26075 0.27578 0.28270 0.29835 0.30385 Eigenvalues --- 0.31001 0.32081 0.33289 0.33984 0.35163 Eigenvalues --- 0.35184 0.36042 0.36146 0.38803 0.38925 Eigenvalues --- 0.40714 0.40995 0.43290 Eigenvectors required to have negative eigenvalues: R16 R8 D89 D91 D95 1 -0.55585 -0.55573 -0.18266 0.18262 0.14311 D98 R23 D87 D85 D8 1 -0.14310 0.13454 -0.11439 0.11438 0.11014 RFO step: Lambda0=7.684515341D-04 Lambda=-3.69134656D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02753528 RMS(Int)= 0.00035387 Iteration 2 RMS(Cart)= 0.00034777 RMS(Int)= 0.00016676 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016676 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65541 -0.00455 0.00000 0.00382 0.00354 2.65895 R2 2.62416 0.00576 0.00000 -0.00475 -0.00488 2.61927 R3 2.05460 0.00059 0.00000 0.00191 0.00191 2.05651 R4 2.62414 0.00576 0.00000 -0.00474 -0.00486 2.61927 R5 2.05460 0.00059 0.00000 0.00191 0.00191 2.05651 R6 2.85709 0.00125 0.00000 0.00510 0.00514 2.86223 R7 2.05815 -0.00012 0.00000 -0.00020 -0.00020 2.05794 R8 4.22797 0.00083 0.00000 0.12827 0.12840 4.35637 R9 2.93270 0.00133 0.00000 0.01205 0.01198 2.94468 R10 2.07891 -0.00230 0.00000 -0.00846 -0.00846 2.07045 R11 2.08328 -0.00213 0.00000 -0.00675 -0.00675 2.07653 R12 2.85711 0.00125 0.00000 0.00508 0.00513 2.86224 R13 2.07891 -0.00230 0.00000 -0.00845 -0.00845 2.07045 R14 2.08328 -0.00213 0.00000 -0.00675 -0.00675 2.07653 R15 2.05815 -0.00012 0.00000 -0.00021 -0.00021 2.05794 R16 4.22744 0.00083 0.00000 0.12854 0.12867 4.35611 R17 4.34991 0.00153 0.00000 0.07375 0.07375 4.42365 R18 4.34928 0.00153 0.00000 0.07397 0.07396 4.42324 R19 2.07269 -0.00059 0.00000 0.00197 0.00182 2.07450 R20 2.07566 -0.00055 0.00000 0.00032 0.00032 2.07598 R21 2.70707 -0.00402 0.00000 -0.01497 -0.01508 2.69199 R22 2.70705 -0.00402 0.00000 -0.01496 -0.01507 2.69198 R23 2.63022 0.00241 0.00000 -0.00818 -0.00775 2.62246 R24 2.03225 0.00090 0.00000 0.00291 0.00291 2.03517 R25 2.64269 -0.00220 0.00000 -0.01145 -0.01144 2.63125 R26 2.03227 0.00090 0.00000 0.00290 0.00290 2.03517 R27 2.64273 -0.00220 0.00000 -0.01148 -0.01147 2.63126 A1 2.06411 -0.00015 0.00000 0.00348 0.00335 2.06747 A2 2.09462 0.00001 0.00000 -0.00354 -0.00382 2.09080 A3 2.10599 -0.00008 0.00000 -0.00660 -0.00682 2.09917 A4 2.06414 -0.00015 0.00000 0.00346 0.00334 2.06748 A5 2.09461 0.00001 0.00000 -0.00353 -0.00381 2.09080 A6 2.10598 -0.00008 0.00000 -0.00659 -0.00681 2.09916 A7 2.09877 -0.00030 0.00000 0.00095 0.00119 2.09996 A8 2.09359 -0.00069 0.00000 -0.01170 -0.01213 2.08146 A9 1.70009 0.00292 0.00000 0.02259 0.02246 1.72256 A10 2.01371 0.00020 0.00000 0.00481 0.00491 2.01862 A11 1.66304 -0.00130 0.00000 -0.02534 -0.02530 1.63774 A12 1.71637 0.00018 0.00000 0.01640 0.01663 1.73299 A13 1.96754 -0.00039 0.00000 -0.00012 -0.00030 1.96724 A14 1.92201 -0.00001 0.00000 -0.00744 -0.00719 1.91482 A15 1.87861 0.00009 0.00000 -0.00031 -0.00035 1.87826 A16 1.93722 0.00030 0.00000 0.01025 0.01011 1.94733 A17 1.90923 0.00015 0.00000 -0.00231 -0.00214 1.90709 A18 1.84412 -0.00013 0.00000 -0.00040 -0.00046 1.84367 A19 1.96756 -0.00039 0.00000 -0.00012 -0.00030 1.96725 A20 1.93722 0.00030 0.00000 0.01025 0.01011 1.94733 A21 1.90923 0.00015 0.00000 -0.00231 -0.00214 1.90709 A22 1.92203 -0.00001 0.00000 -0.00744 -0.00719 1.91484 A23 1.87859 0.00009 0.00000 -0.00031 -0.00035 1.87824 A24 1.84412 -0.00013 0.00000 -0.00040 -0.00046 1.84367 A25 2.09873 -0.00030 0.00000 0.00097 0.00121 2.09994 A26 2.09358 -0.00069 0.00000 -0.01169 -0.01212 2.08146 A27 1.70016 0.00292 0.00000 0.02255 0.02242 1.72259 A28 2.01368 0.00020 0.00000 0.00482 0.00493 2.01861 A29 1.66319 -0.00130 0.00000 -0.02540 -0.02536 1.63783 A30 1.71632 0.00018 0.00000 0.01639 0.01662 1.73294 A31 2.15129 0.00000 0.00000 0.00519 0.00501 2.15630 A32 2.15148 0.00000 0.00000 0.00512 0.00495 2.15643 A33 1.96630 -0.00221 0.00000 -0.04334 -0.04330 1.92299 A34 1.90544 -0.00010 0.00000 0.01091 0.01095 1.91640 A35 1.90545 -0.00011 0.00000 0.01090 0.01095 1.91640 A36 1.90586 0.00048 0.00000 0.01019 0.01011 1.91597 A37 1.90587 0.00048 0.00000 0.01018 0.01010 1.91598 A38 1.87259 0.00166 0.00000 0.00328 0.00294 1.87553 A39 1.87223 -0.00033 0.00000 -0.00651 -0.00649 1.86574 A40 1.53711 0.00144 0.00000 0.00839 0.00790 1.54501 A41 1.81101 0.00234 0.00000 0.03139 0.03131 1.84233 A42 2.26384 -0.00235 0.00000 -0.03657 -0.03639 2.22745 A43 1.90430 -0.00096 0.00000 -0.00065 -0.00089 1.90342 A44 1.97476 0.00161 0.00000 0.02148 0.02099 1.99574 A45 1.87230 -0.00033 0.00000 -0.00655 -0.00654 1.86576 A46 1.53741 0.00144 0.00000 0.00820 0.00770 1.54511 A47 1.81098 0.00234 0.00000 0.03138 0.03130 1.84228 A48 2.26373 -0.00235 0.00000 -0.03649 -0.03631 2.22742 A49 1.90427 -0.00096 0.00000 -0.00062 -0.00086 1.90341 A50 1.97469 0.00161 0.00000 0.02152 0.02103 1.99573 A51 1.06657 -0.00019 0.00000 -0.00783 -0.00791 1.05866 A52 1.81110 -0.00015 0.00000 -0.00279 -0.00278 1.80831 A53 1.81123 -0.00015 0.00000 -0.00283 -0.00282 1.80841 A54 1.87000 0.00008 0.00000 -0.00300 -0.00316 1.86684 A55 1.87000 0.00008 0.00000 -0.00301 -0.00316 1.86684 D1 -0.00006 0.00000 0.00000 0.00003 0.00003 -0.00002 D2 2.93769 -0.00118 0.00000 -0.03703 -0.03719 2.90050 D3 -2.93778 0.00118 0.00000 0.03710 0.03726 -2.90052 D4 -0.00003 0.00000 0.00000 0.00004 0.00004 0.00000 D5 0.60690 0.00163 0.00000 -0.00773 -0.00761 0.59929 D6 -2.96554 -0.00042 0.00000 -0.02219 -0.02191 -2.98745 D7 -1.14851 0.00144 0.00000 0.00815 0.00826 -1.14025 D8 -2.73994 0.00045 0.00000 -0.04467 -0.04465 -2.78459 D9 -0.02920 -0.00160 0.00000 -0.05913 -0.05895 -0.08815 D10 1.78783 0.00026 0.00000 -0.02879 -0.02878 1.75905 D11 -0.60678 -0.00163 0.00000 0.00767 0.00755 -0.59923 D12 2.96545 0.00042 0.00000 0.02226 0.02197 2.98743 D13 1.14842 -0.00144 0.00000 -0.00811 -0.00823 1.14019 D14 2.74004 -0.00045 0.00000 0.04460 0.04458 2.78462 D15 0.02909 0.00160 0.00000 0.05919 0.05901 0.08810 D16 -1.78795 -0.00026 0.00000 0.02882 0.02881 -1.75914 D17 0.57580 0.00147 0.00000 -0.00841 -0.00829 0.56751 D18 2.74973 0.00157 0.00000 -0.00075 -0.00076 2.74896 D19 -1.53125 0.00146 0.00000 -0.00525 -0.00520 -1.53645 D20 -2.97766 -0.00069 0.00000 -0.02623 -0.02621 -3.00387 D21 -0.80373 -0.00059 0.00000 -0.01856 -0.01869 -0.82242 D22 1.19848 -0.00070 0.00000 -0.02306 -0.02312 1.17535 D23 -1.20028 -0.00110 0.00000 -0.01964 -0.01942 -1.21970 D24 0.97364 -0.00100 0.00000 -0.01197 -0.01189 0.96175 D25 2.97585 -0.00111 0.00000 -0.01647 -0.01633 2.95953 D26 -0.99960 0.00104 0.00000 0.01172 0.01158 -0.98802 D27 1.29061 -0.00100 0.00000 -0.02573 -0.02578 1.26484 D28 -3.01390 0.00118 0.00000 0.00072 0.00080 -3.01310 D29 1.12065 0.00101 0.00000 0.01165 0.01141 1.13206 D30 -2.87232 -0.00103 0.00000 -0.02580 -0.02594 -2.89827 D31 -0.89365 0.00115 0.00000 0.00065 0.00063 -0.89302 D32 -3.12658 0.00097 0.00000 0.01415 0.01382 -3.11276 D33 -0.83637 -0.00107 0.00000 -0.02330 -0.02353 -0.85990 D34 1.14230 0.00111 0.00000 0.00315 0.00304 1.14535 D35 0.00009 0.00000 0.00000 -0.00003 -0.00003 0.00005 D36 2.16568 -0.00007 0.00000 -0.00207 -0.00198 2.16369 D37 -2.08934 0.00003 0.00000 0.00201 0.00206 -2.08729 D38 -2.16548 0.00007 0.00000 0.00201 0.00192 -2.16356 D39 0.00011 0.00000 0.00000 -0.00003 -0.00003 0.00008 D40 2.02828 0.00011 0.00000 0.00405 0.00401 2.03228 D41 2.08954 -0.00004 0.00000 -0.00208 -0.00213 2.08741 D42 -2.02806 -0.00011 0.00000 -0.00412 -0.00408 -2.03213 D43 0.00011 0.00000 0.00000 -0.00004 -0.00004 0.00007 D44 -1.74725 -0.00017 0.00000 -0.02733 -0.02737 -1.77462 D45 0.44401 -0.00046 0.00000 -0.02552 -0.02575 0.41827 D46 2.51195 -0.00020 0.00000 -0.02311 -0.02322 2.48873 D47 -0.57597 -0.00147 0.00000 0.00848 0.00836 -0.56761 D48 2.97768 0.00069 0.00000 0.02618 0.02616 3.00385 D49 1.20029 0.00110 0.00000 0.01962 0.01940 1.21969 D50 -2.74990 -0.00157 0.00000 0.00081 0.00083 -2.74907 D51 0.80375 0.00059 0.00000 0.01851 0.01864 0.82238 D52 -0.97365 0.00100 0.00000 0.01196 0.01188 -0.96178 D53 1.53108 -0.00146 0.00000 0.00531 0.00526 1.53634 D54 -1.19846 0.00070 0.00000 0.02301 0.02307 -1.17539 D55 -2.97585 0.00111 0.00000 0.01646 0.01631 -2.95954 D56 -0.44433 0.00046 0.00000 0.02563 0.02585 -0.41847 D57 1.74696 0.00017 0.00000 0.02744 0.02748 1.77444 D58 -2.51226 0.00020 0.00000 0.02322 0.02333 -2.48893 D59 0.99981 -0.00104 0.00000 -0.01178 -0.01164 0.98818 D60 -1.29042 0.00100 0.00000 0.02568 0.02573 -1.26469 D61 3.01409 -0.00118 0.00000 -0.00077 -0.00085 3.01324 D62 -1.12044 -0.00101 0.00000 -0.01171 -0.01147 -1.13191 D63 2.87251 0.00103 0.00000 0.02575 0.02590 2.89841 D64 0.89384 -0.00115 0.00000 -0.00070 -0.00068 0.89315 D65 3.12679 -0.00097 0.00000 -0.01421 -0.01388 3.11291 D66 0.83656 0.00107 0.00000 0.02325 0.02348 0.86004 D67 -1.14212 -0.00111 0.00000 -0.00320 -0.00310 -1.14521 D68 -0.48454 0.00060 0.00000 0.03155 0.03154 -0.45300 D69 1.23157 0.00048 0.00000 0.02844 0.02844 1.26001 D70 0.48470 -0.00060 0.00000 -0.03161 -0.03159 0.45310 D71 -1.23119 -0.00048 0.00000 -0.02855 -0.02855 -1.25974 D72 2.59065 0.00012 0.00000 0.00453 0.00456 2.59521 D73 -2.59083 -0.00012 0.00000 -0.00446 -0.00450 -2.59533 D74 0.47014 0.00106 0.00000 0.01268 0.01272 0.48286 D75 1.57184 0.00082 0.00000 0.00369 0.00366 1.57550 D76 -1.57201 -0.00082 0.00000 -0.00363 -0.00360 -1.57561 D77 -0.47031 -0.00106 0.00000 -0.01262 -0.01266 -0.48297 D78 -1.98517 0.00028 0.00000 0.02240 0.02242 -1.96275 D79 2.14126 0.00278 0.00000 0.06253 0.06259 2.20385 D80 0.07768 0.00102 0.00000 0.04308 0.04325 0.12092 D81 1.98512 -0.00028 0.00000 -0.02237 -0.02239 1.96274 D82 -2.14131 -0.00278 0.00000 -0.06250 -0.06256 -2.20387 D83 -0.07773 -0.00102 0.00000 -0.04304 -0.04321 -0.12094 D84 -0.00011 0.00000 0.00000 0.00003 0.00003 -0.00007 D85 1.78510 0.00053 0.00000 -0.01278 -0.01274 1.77236 D86 -1.95138 -0.00209 0.00000 -0.03279 -0.03262 -1.98400 D87 -1.78488 -0.00053 0.00000 0.01255 0.01252 -1.77237 D88 0.00032 0.00000 0.00000 -0.00026 -0.00025 0.00007 D89 2.54702 -0.00262 0.00000 -0.02027 -0.02013 2.52689 D90 1.95119 0.00209 0.00000 0.03288 0.03270 1.98389 D91 -2.54678 0.00262 0.00000 0.02007 0.01993 -2.52686 D92 -0.00008 0.00000 0.00000 0.00005 0.00005 -0.00003 D93 1.94279 -0.00021 0.00000 -0.01922 -0.01915 1.92364 D94 -0.04865 -0.00057 0.00000 -0.02689 -0.02690 -0.07555 D95 -2.70255 0.00289 0.00000 0.01004 0.01056 -2.69199 D96 -1.94271 0.00021 0.00000 0.01919 0.01911 -1.92359 D97 0.04878 0.00057 0.00000 0.02680 0.02682 0.07560 D98 2.70233 -0.00289 0.00000 -0.00987 -0.01038 2.69195 Item Value Threshold Converged? Maximum Force 0.005760 0.000450 NO RMS Force 0.001409 0.000300 NO Maximum Displacement 0.118029 0.001800 NO RMS Displacement 0.027494 0.001200 NO Predicted change in Energy=-1.624563D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.111490 0.703894 -0.658350 2 6 0 2.111664 -0.703161 -0.658730 3 6 0 1.170180 -1.363964 0.114644 4 6 0 0.721298 -0.779511 1.437902 5 6 0 0.721131 0.778746 1.438325 6 6 0 1.169816 1.364030 0.115364 7 1 0 2.676912 1.244907 -1.414597 8 1 0 2.677223 -1.243623 -1.415268 9 1 0 1.061791 -2.442955 0.014697 10 1 0 -0.261765 -1.182557 1.705415 11 1 0 -0.261999 1.181430 1.706134 12 1 0 1.061163 2.443050 0.016025 13 1 0 1.410723 1.141216 2.213280 14 1 0 1.410911 -1.142257 2.212710 15 6 0 -2.415271 -0.000230 0.342070 16 6 0 -0.731409 -0.693685 -1.002972 17 6 0 -0.731488 0.694063 -1.002640 18 1 0 -2.263315 -0.000463 1.429281 19 1 0 -0.455026 -1.350930 -1.810124 20 1 0 -0.455228 1.351698 -1.809518 21 1 0 -3.488927 -0.000255 0.109488 22 8 0 -1.797745 -1.148576 -0.231760 23 8 0 -1.797906 1.148458 -0.231239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407055 0.000000 3 C 2.399921 1.386059 0.000000 4 C 2.920171 2.516905 1.514626 0.000000 5 C 2.516893 2.920148 2.558316 1.558256 0.000000 6 C 1.386060 2.399911 2.727994 2.558328 1.514630 7 H 1.088259 2.164673 3.378613 4.007424 3.490208 8 H 2.164671 1.088259 2.150882 3.490218 4.007401 9 H 3.384896 2.140705 1.089017 2.215512 3.538660 10 H 3.844271 3.384105 2.148005 1.095637 2.210007 11 H 3.384121 3.844286 3.326110 2.210002 1.095637 12 H 2.140708 3.384891 3.809851 3.538664 2.215507 13 H 2.988074 3.484463 3.276898 2.183050 1.098853 14 H 3.484548 2.988148 2.123438 1.098853 2.183052 15 C 4.689157 4.689227 3.842779 3.412651 3.412565 16 C 3.186544 2.863853 2.305293 2.841757 3.199665 17 C 2.863766 3.186537 3.016643 3.199726 2.841757 18 H 4.898289 4.898368 3.921262 3.084623 3.084504 19 H 3.483660 2.886730 2.519166 3.501418 4.058483 20 H 2.886672 3.483632 3.703940 4.058571 3.501511 21 H 5.696497 5.696565 4.854587 4.483070 4.482995 22 O 4.346923 3.957799 2.995825 3.044594 3.584479 23 O 3.957706 4.346950 3.904028 3.584618 3.044615 6 7 8 9 10 6 C 0.000000 7 H 2.150886 0.000000 8 H 3.378604 2.488530 0.000000 9 H 3.809847 4.272215 2.468363 0.000000 10 H 3.326077 4.925736 4.287195 2.489765 0.000000 11 H 2.148019 4.287213 4.925755 4.213020 2.363987 12 H 1.089017 2.468375 4.272214 4.886005 4.212980 13 H 2.123425 3.843889 4.523034 4.219218 2.907759 14 H 3.276959 4.523126 3.843962 2.577782 1.748375 15 C 3.842584 5.528705 5.528812 4.261929 2.809661 16 C 3.016541 3.942617 3.477239 2.703916 2.791938 17 C 2.305156 3.477115 3.942613 3.753892 3.328048 18 H 3.921047 5.834761 5.834880 4.361553 2.340897 19 H 3.703866 4.087034 3.158863 2.612130 3.524870 20 H 2.519145 3.158745 4.086977 4.475321 4.337583 21 H 4.854400 6.472314 6.472423 5.165734 3.789380 22 O 3.903857 5.210607 4.629802 3.148508 2.472455 23 O 2.995660 4.629648 5.210639 4.597455 3.397644 11 12 13 14 15 11 H 0.000000 12 H 2.489761 0.000000 13 H 1.748375 2.577770 0.000000 14 H 2.907708 4.219263 2.283472 0.000000 15 C 2.809550 4.261633 4.409372 4.409443 0.000000 16 C 3.328010 3.753768 4.277834 3.889904 2.263936 17 C 2.792024 2.703744 3.889879 4.277898 2.263937 18 H 2.340680 4.361215 3.926403 3.926498 1.097780 19 H 4.337531 4.475258 5.087199 4.439421 3.209188 20 H 3.525072 2.612106 4.439480 5.087298 3.209175 21 H 3.789290 5.165442 5.453024 5.453084 1.098559 22 O 3.397480 4.597231 4.638495 4.033725 1.424541 23 O 2.472552 3.148235 4.033737 4.638617 1.424537 16 17 18 19 20 16 C 0.000000 17 C 1.387748 0.000000 18 H 2.956881 2.956873 0.000000 19 H 1.076965 2.215955 3.948090 0.000000 20 H 2.215939 1.076966 3.948080 2.702628 0.000000 21 H 3.053248 3.053257 1.801106 3.835856 3.835843 22 O 1.392396 2.264173 2.072191 2.082084 3.247005 23 O 2.264172 1.392401 2.072185 3.247020 2.082079 21 22 23 21 H 0.000000 22 O 2.072484 0.000000 23 O 2.072483 2.297034 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 2.103541 0.703729 -0.716346 2 6 0 2.103648 -0.703326 -0.716556 3 6 0 1.183650 -1.363993 0.082368 4 6 0 0.771164 -0.779359 1.417341 5 6 0 0.771071 0.778897 1.417576 6 6 0 1.183415 1.364000 0.082762 7 1 0 2.648082 1.244625 -1.487847 8 1 0 2.648276 -1.243905 -1.488219 9 1 0 1.072525 -2.442992 -0.014442 10 1 0 -0.204227 -1.182330 1.711700 11 1 0 -0.204348 1.181656 1.712133 12 1 0 1.072127 2.443013 -0.013701 13 1 0 1.481623 1.141432 2.173329 14 1 0 1.481703 -1.142041 2.173035 15 6 0 -2.394181 -0.000077 0.407640 16 6 0 -0.747778 -0.693769 -0.982883 17 6 0 -0.747793 0.693979 -0.982721 18 1 0 -2.212536 -0.000184 1.490287 19 1 0 -0.493609 -1.351125 -1.797214 20 1 0 -0.493687 1.351503 -1.796936 21 1 0 -3.473799 -0.000084 0.204521 22 8 0 -1.792632 -1.148520 -0.182729 23 8 0 -1.792688 1.148514 -0.182488 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9097654 1.0247944 0.9593802 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 652.1168895512 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 0.000047 -0.005301 0.000012 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) = -500.488546635 A.U. after 13 cycles NFock= 13 Conv=0.22D-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 0.001320384 -0.000251995 -0.000003166 2 6 0.001318411 0.000251194 -0.000002020 3 6 -0.000990722 -0.000058124 -0.000512798 4 6 0.000471262 0.000036092 0.000447982 5 6 0.000470915 -0.000036843 0.000449114 6 6 -0.000991871 0.000060471 -0.000512914 7 1 0.000001923 -0.000008944 -0.000053325 8 1 0.000001926 0.000008905 -0.000053255 9 1 0.000297273 -0.000082016 0.000329508 10 1 0.000232210 -0.000222563 -0.000410408 11 1 0.000232909 0.000223903 -0.000411236 12 1 0.000297910 0.000082040 0.000329467 13 1 -0.000005352 -0.000012457 0.000042055 14 1 -0.000004893 0.000012402 0.000041884 15 6 -0.000131939 0.000000145 -0.000640891 16 6 0.000534770 -0.001380239 0.001106931 17 6 0.000534731 0.001378490 0.001109717 18 1 -0.000254940 -0.000001057 0.000346061 19 1 -0.000290865 0.000357532 -0.000552769 20 1 -0.000289289 -0.000356644 -0.000552511 21 1 -0.000049622 -0.000000085 0.000215567 22 8 -0.001352139 0.000041191 -0.000356288 23 8 -0.001352993 -0.000041396 -0.000356704 ------------------------------------------------------------------- Cartesian Forces: Max 0.001380239 RMS 0.000543269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001013219 RMS 0.000248929 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.04111 0.00052 0.00058 0.00208 0.00369 Eigenvalues --- 0.00736 0.01368 0.01421 0.01492 0.01528 Eigenvalues --- 0.01783 0.01977 0.02290 0.02353 0.02509 Eigenvalues --- 0.02902 0.03107 0.03311 0.03319 0.03726 Eigenvalues --- 0.04128 0.04286 0.04727 0.05037 0.05276 Eigenvalues --- 0.05293 0.05448 0.05471 0.06222 0.06463 Eigenvalues --- 0.08231 0.08347 0.08869 0.09356 0.11190 Eigenvalues --- 0.11771 0.12154 0.12716 0.15484 0.16226 Eigenvalues --- 0.16912 0.18888 0.23044 0.23907 0.25521 Eigenvalues --- 0.26043 0.27576 0.28250 0.29812 0.30384 Eigenvalues --- 0.30982 0.32069 0.33290 0.33977 0.35163 Eigenvalues --- 0.35184 0.36041 0.36145 0.38802 0.38924 Eigenvalues --- 0.40706 0.40978 0.43201 Eigenvectors required to have negative eigenvalues: R16 R8 D89 D91 D95 1 -0.55813 -0.55806 -0.18000 0.17994 0.14544 D98 R23 D87 D85 D11 1 -0.14540 0.13254 -0.11202 0.11198 -0.10534 RFO step: Lambda0=3.129263220D-06 Lambda=-2.24018097D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00857201 RMS(Int)= 0.00007658 Iteration 2 RMS(Cart)= 0.00006854 RMS(Int)= 0.00004347 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004347 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65895 -0.00009 0.00000 0.00189 0.00188 2.66083 R2 2.61927 0.00101 0.00000 0.00046 0.00045 2.61973 R3 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R4 2.61927 0.00101 0.00000 0.00047 0.00047 2.61974 R5 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R6 2.86223 0.00009 0.00000 0.00075 0.00071 2.86294 R7 2.05794 0.00002 0.00000 0.00010 0.00010 2.05805 R8 4.35637 0.00064 0.00000 0.02325 0.02327 4.37964 R9 2.94468 -0.00003 0.00000 0.00035 0.00032 2.94500 R10 2.07045 0.00016 0.00000 -0.00019 -0.00024 2.07021 R11 2.07653 0.00002 0.00000 0.00012 0.00012 2.07665 R12 2.86224 0.00009 0.00000 0.00073 0.00070 2.86294 R13 2.07045 0.00016 0.00000 -0.00019 -0.00024 2.07021 R14 2.07653 0.00002 0.00000 0.00013 0.00013 2.07666 R15 2.05794 0.00002 0.00000 0.00010 0.00010 2.05805 R16 4.35611 0.00064 0.00000 0.02361 0.02363 4.37975 R17 4.42365 0.00052 0.00000 -0.00025 -0.00027 4.42339 R18 4.42324 0.00052 0.00000 0.00007 0.00006 4.42330 R19 2.07450 0.00027 0.00000 0.00176 0.00179 2.07629 R20 2.07598 0.00000 0.00000 -0.00088 -0.00088 2.07510 R21 2.69199 -0.00013 0.00000 0.00079 0.00076 2.69275 R22 2.69198 -0.00013 0.00000 0.00080 0.00077 2.69275 R23 2.62246 0.00089 0.00000 0.00196 0.00205 2.62451 R24 2.03517 0.00012 0.00000 0.00058 0.00058 2.03575 R25 2.63125 0.00053 0.00000 0.00105 0.00111 2.63236 R26 2.03517 0.00012 0.00000 0.00058 0.00058 2.03575 R27 2.63126 0.00053 0.00000 0.00102 0.00108 2.63234 A1 2.06747 -0.00010 0.00000 0.00028 0.00027 2.06774 A2 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09016 A3 2.09917 0.00008 0.00000 0.00009 0.00009 2.09926 A4 2.06748 -0.00010 0.00000 0.00025 0.00025 2.06773 A5 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09016 A6 2.09916 0.00008 0.00000 0.00010 0.00010 2.09926 A7 2.09996 -0.00011 0.00000 -0.00062 -0.00063 2.09933 A8 2.08146 -0.00005 0.00000 -0.00067 -0.00070 2.08076 A9 1.72256 0.00058 0.00000 0.00441 0.00442 1.72698 A10 2.01862 0.00000 0.00000 -0.00184 -0.00183 2.01679 A11 1.63774 -0.00025 0.00000 -0.00357 -0.00359 1.63415 A12 1.73299 0.00002 0.00000 0.00631 0.00630 1.73930 A13 1.96724 0.00007 0.00000 0.00050 0.00051 1.96775 A14 1.91482 0.00000 0.00000 -0.00493 -0.00495 1.90987 A15 1.87826 -0.00003 0.00000 0.00158 0.00160 1.87986 A16 1.94733 -0.00006 0.00000 0.00252 0.00252 1.94986 A17 1.90709 0.00000 0.00000 0.00005 0.00003 1.90712 A18 1.84367 0.00003 0.00000 0.00028 0.00029 1.84396 A19 1.96725 0.00007 0.00000 0.00049 0.00050 1.96775 A20 1.94733 -0.00006 0.00000 0.00253 0.00253 1.94986 A21 1.90709 0.00000 0.00000 0.00005 0.00003 1.90712 A22 1.91484 0.00000 0.00000 -0.00494 -0.00497 1.90986 A23 1.87824 -0.00003 0.00000 0.00161 0.00162 1.87986 A24 1.84367 0.00003 0.00000 0.00028 0.00029 1.84395 A25 2.09994 -0.00011 0.00000 -0.00059 -0.00059 2.09935 A26 2.08146 -0.00005 0.00000 -0.00067 -0.00070 2.08076 A27 1.72259 0.00058 0.00000 0.00435 0.00436 1.72695 A28 2.01861 0.00000 0.00000 -0.00182 -0.00181 2.01680 A29 1.63783 -0.00025 0.00000 -0.00367 -0.00369 1.63414 A30 1.73294 0.00002 0.00000 0.00634 0.00633 1.73927 A31 2.15630 0.00021 0.00000 -0.00152 -0.00154 2.15476 A32 2.15643 0.00021 0.00000 -0.00161 -0.00164 2.15479 A33 1.92299 0.00018 0.00000 -0.00303 -0.00310 1.91990 A34 1.91640 -0.00023 0.00000 0.00259 0.00271 1.91911 A35 1.91640 -0.00023 0.00000 0.00259 0.00270 1.91910 A36 1.91597 -0.00005 0.00000 -0.00021 -0.00018 1.91580 A37 1.91598 -0.00005 0.00000 -0.00022 -0.00019 1.91579 A38 1.87553 0.00038 0.00000 -0.00166 -0.00189 1.87364 A39 1.86574 -0.00010 0.00000 -0.00142 -0.00142 1.86432 A40 1.54501 0.00016 0.00000 0.00005 0.00001 1.54502 A41 1.84233 0.00054 0.00000 0.01948 0.01952 1.86184 A42 2.22745 -0.00024 0.00000 -0.00798 -0.00798 2.21947 A43 1.90342 -0.00017 0.00000 -0.00081 -0.00093 1.90249 A44 1.99574 0.00010 0.00000 -0.00080 -0.00087 1.99487 A45 1.86576 -0.00010 0.00000 -0.00147 -0.00148 1.86429 A46 1.54511 0.00016 0.00000 -0.00010 -0.00014 1.54497 A47 1.84228 0.00054 0.00000 0.01949 0.01953 1.86181 A48 2.22742 -0.00024 0.00000 -0.00792 -0.00792 2.21950 A49 1.90341 -0.00017 0.00000 -0.00079 -0.00090 1.90251 A50 1.99573 0.00010 0.00000 -0.00077 -0.00083 1.99489 A51 1.05866 -0.00018 0.00000 0.00262 0.00261 1.06128 A52 1.80831 0.00013 0.00000 0.01433 0.01429 1.82260 A53 1.80841 0.00013 0.00000 0.01424 0.01420 1.82261 A54 1.86684 -0.00004 0.00000 -0.00115 -0.00137 1.86546 A55 1.86684 -0.00004 0.00000 -0.00115 -0.00137 1.86546 D1 -0.00002 0.00000 0.00000 0.00005 0.00005 0.00003 D2 2.90050 -0.00009 0.00000 -0.00125 -0.00126 2.89924 D3 -2.90052 0.00009 0.00000 0.00130 0.00130 -2.89921 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.59929 0.00025 0.00000 -0.00051 -0.00052 0.59877 D6 -2.98745 -0.00015 0.00000 -0.00874 -0.00874 -2.99619 D7 -1.14025 0.00022 0.00000 0.00130 0.00131 -1.13894 D8 -2.78459 0.00015 0.00000 -0.00188 -0.00189 -2.78648 D9 -0.08815 -0.00025 0.00000 -0.01011 -0.01011 -0.09825 D10 1.75905 0.00012 0.00000 -0.00006 -0.00006 1.75899 D11 -0.59923 -0.00025 0.00000 0.00041 0.00041 -0.59882 D12 2.98743 0.00015 0.00000 0.00879 0.00879 2.99621 D13 1.14019 -0.00022 0.00000 -0.00126 -0.00127 1.13892 D14 2.78462 -0.00015 0.00000 0.00182 0.00183 2.78645 D15 0.08810 0.00025 0.00000 0.01021 0.01020 0.09830 D16 -1.75914 -0.00012 0.00000 0.00016 0.00015 -1.75899 D17 0.56751 0.00029 0.00000 -0.00032 -0.00032 0.56719 D18 2.74896 0.00025 0.00000 -0.00041 -0.00042 2.74854 D19 -1.53645 0.00027 0.00000 -0.00176 -0.00176 -1.53821 D20 -3.00387 -0.00011 0.00000 -0.00814 -0.00814 -3.01201 D21 -0.82242 -0.00014 0.00000 -0.00823 -0.00824 -0.83066 D22 1.17535 -0.00013 0.00000 -0.00958 -0.00958 1.16578 D23 -1.21970 -0.00022 0.00000 -0.00318 -0.00319 -1.22289 D24 0.96175 -0.00025 0.00000 -0.00328 -0.00329 0.95846 D25 2.95953 -0.00023 0.00000 -0.00462 -0.00463 2.95490 D26 -0.98802 0.00011 0.00000 0.00172 0.00172 -0.98630 D27 1.26484 -0.00010 0.00000 -0.00708 -0.00708 1.25775 D28 -3.01310 0.00010 0.00000 -0.00594 -0.00592 -3.01902 D29 1.13206 0.00004 0.00000 0.00105 0.00104 1.13310 D30 -2.89827 -0.00017 0.00000 -0.00775 -0.00776 -2.90603 D31 -0.89302 0.00003 0.00000 -0.00661 -0.00660 -0.89962 D32 -3.11276 -0.00001 0.00000 -0.00062 -0.00064 -3.11340 D33 -0.85990 -0.00022 0.00000 -0.00941 -0.00944 -0.86934 D34 1.14535 -0.00002 0.00000 -0.00827 -0.00828 1.13707 D35 0.00005 0.00000 0.00000 -0.00007 -0.00007 -0.00002 D36 2.16369 0.00000 0.00000 -0.00429 -0.00432 2.15937 D37 -2.08729 0.00000 0.00000 -0.00244 -0.00246 -2.08974 D38 -2.16356 0.00000 0.00000 0.00412 0.00415 -2.15941 D39 0.00008 0.00000 0.00000 -0.00010 -0.00010 -0.00002 D40 2.03228 0.00000 0.00000 0.00175 0.00177 2.03405 D41 2.08741 0.00000 0.00000 0.00227 0.00229 2.08970 D42 -2.03213 0.00000 0.00000 -0.00195 -0.00196 -2.03409 D43 0.00007 0.00000 0.00000 -0.00010 -0.00010 -0.00002 D44 -1.77462 -0.00015 0.00000 -0.00481 -0.00478 -1.77940 D45 0.41827 -0.00011 0.00000 -0.00600 -0.00598 0.41229 D46 2.48873 -0.00013 0.00000 -0.00443 -0.00441 2.48433 D47 -0.56761 -0.00029 0.00000 0.00046 0.00046 -0.56715 D48 3.00385 0.00011 0.00000 0.00814 0.00814 3.01199 D49 1.21969 0.00022 0.00000 0.00320 0.00321 1.22290 D50 -2.74907 -0.00025 0.00000 0.00056 0.00057 -2.74850 D51 0.82238 0.00014 0.00000 0.00824 0.00825 0.83063 D52 -0.96178 0.00025 0.00000 0.00330 0.00332 -0.95846 D53 1.53634 -0.00027 0.00000 0.00190 0.00191 1.53825 D54 -1.17539 0.00013 0.00000 0.00958 0.00958 -1.16580 D55 -2.95954 0.00023 0.00000 0.00464 0.00465 -2.95489 D56 -0.41847 0.00011 0.00000 0.00622 0.00619 -0.41228 D57 1.77444 0.00016 0.00000 0.00501 0.00498 1.77941 D58 -2.48893 0.00013 0.00000 0.00464 0.00462 -2.48431 D59 0.98818 -0.00011 0.00000 -0.00183 -0.00184 0.98634 D60 -1.26469 0.00010 0.00000 0.00696 0.00697 -1.25772 D61 3.01324 -0.00010 0.00000 0.00583 0.00581 3.01905 D62 -1.13191 -0.00004 0.00000 -0.00117 -0.00116 -1.13307 D63 2.89841 0.00017 0.00000 0.00763 0.00764 2.90605 D64 0.89315 -0.00003 0.00000 0.00649 0.00649 0.89964 D65 3.11291 0.00001 0.00000 0.00049 0.00051 3.11342 D66 0.86004 0.00022 0.00000 0.00929 0.00932 0.86936 D67 -1.14521 0.00002 0.00000 0.00816 0.00816 -1.13705 D68 -0.45300 0.00014 0.00000 0.00675 0.00672 -0.44628 D69 1.26001 0.00019 0.00000 0.01604 0.01605 1.27606 D70 0.45310 -0.00014 0.00000 -0.00685 -0.00683 0.44628 D71 -1.25974 -0.00019 0.00000 -0.01629 -0.01631 -1.27605 D72 2.59521 0.00007 0.00000 -0.00341 -0.00348 2.59173 D73 -2.59533 -0.00007 0.00000 0.00352 0.00359 -2.59174 D74 0.48286 0.00017 0.00000 -0.00288 -0.00301 0.47984 D75 1.57550 0.00002 0.00000 0.00406 0.00405 1.57955 D76 -1.57561 -0.00002 0.00000 -0.00396 -0.00396 -1.57957 D77 -0.48297 -0.00017 0.00000 0.00297 0.00311 -0.47986 D78 -1.96275 0.00043 0.00000 0.03485 0.03481 -1.92794 D79 2.20385 0.00038 0.00000 0.03709 0.03703 2.24089 D80 0.12092 0.00025 0.00000 0.03845 0.03847 0.15939 D81 1.96274 -0.00043 0.00000 -0.03481 -0.03477 1.92797 D82 -2.20387 -0.00038 0.00000 -0.03706 -0.03700 -2.24087 D83 -0.12094 -0.00025 0.00000 -0.03842 -0.03844 -0.15938 D84 -0.00007 0.00000 0.00000 0.00006 0.00006 -0.00002 D85 1.77236 0.00001 0.00000 -0.00503 -0.00504 1.76732 D86 -1.98400 -0.00049 0.00000 -0.02148 -0.02150 -2.00550 D87 -1.77237 -0.00001 0.00000 0.00492 0.00493 -1.76743 D88 0.00007 0.00000 0.00000 -0.00017 -0.00016 -0.00010 D89 2.52689 -0.00050 0.00000 -0.01662 -0.01662 2.51027 D90 1.98389 0.00049 0.00000 0.02160 0.02161 2.00550 D91 -2.52686 0.00050 0.00000 0.01651 0.01651 -2.51034 D92 -0.00003 0.00000 0.00000 0.00006 0.00006 0.00003 D93 1.92364 -0.00006 0.00000 -0.01620 -0.01614 1.90750 D94 -0.07555 -0.00013 0.00000 -0.02406 -0.02407 -0.09962 D95 -2.69199 0.00041 0.00000 -0.00702 -0.00698 -2.69897 D96 -1.92359 0.00006 0.00000 0.01615 0.01610 -1.90750 D97 0.07560 0.00013 0.00000 0.02397 0.02397 0.09958 D98 2.69195 -0.00041 0.00000 0.00712 0.00709 2.69903 Item Value Threshold Converged? Maximum Force 0.001013 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.043375 0.001800 NO RMS Displacement 0.008558 0.001200 NO Predicted change in Energy=-1.123107D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.118971 0.704377 -0.655955 2 6 0 2.119099 -0.703675 -0.656337 3 6 0 1.176758 -1.364872 0.116096 4 6 0 0.726490 -0.779554 1.438934 5 6 0 0.726351 0.778871 1.439360 6 6 0 1.176537 1.364991 0.116854 7 1 0 2.684440 1.244794 -1.412671 8 1 0 2.684668 -1.243579 -1.413344 9 1 0 1.074891 -2.445021 0.021341 10 1 0 -0.256873 -1.185106 1.700972 11 1 0 -0.257091 1.184105 1.701599 12 1 0 1.074459 2.445169 0.022669 13 1 0 1.413267 1.141384 2.216762 14 1 0 1.413488 -1.142371 2.216121 15 6 0 -2.426972 -0.000303 0.339067 16 6 0 -0.739876 -0.694233 -1.001070 17 6 0 -0.740012 0.694599 -1.000722 18 1 0 -2.256767 -0.000565 1.424529 19 1 0 -0.460662 -1.344815 -1.813042 20 1 0 -0.460852 1.345665 -1.812322 21 1 0 -3.504559 -0.000334 0.127840 22 8 0 -1.820671 -1.148144 -0.248570 23 8 0 -1.820859 1.147945 -0.247977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408052 0.000000 3 C 2.401171 1.386305 0.000000 4 C 2.920550 2.516998 1.515004 0.000000 5 C 2.516999 2.920554 2.559205 1.558425 0.000000 6 C 1.386299 2.401172 2.729863 2.559202 1.515001 7 H 1.088313 2.165222 3.379437 4.007893 3.490742 8 H 2.165221 1.088313 2.151208 3.490741 4.007896 9 H 3.386375 2.140538 1.089071 2.214663 3.539172 10 H 3.843161 3.381409 2.144631 1.095509 2.211871 11 H 3.381401 3.843157 3.326714 2.211873 1.095510 12 H 2.140536 3.386376 3.812559 3.539171 2.214666 13 H 2.990234 3.486709 3.278728 2.183273 1.098919 14 H 3.486690 2.990210 2.125007 1.098918 2.183274 15 C 4.706616 4.706625 3.859874 3.429470 3.429460 16 C 3.201284 2.879700 2.317607 2.848005 3.205551 17 C 2.879712 3.201295 3.026997 3.205570 2.848038 18 H 4.896166 4.896179 3.919493 3.083319 3.083299 19 H 3.491782 2.898998 2.530438 3.507734 4.061669 20 H 2.898952 3.491739 3.707772 4.061651 3.507726 21 H 5.721454 5.721464 4.876149 4.497547 4.497537 22 O 4.372479 3.985676 3.027298 3.077590 3.612453 23 O 3.985657 4.372474 3.928423 3.612466 3.077597 6 7 8 9 10 6 C 0.000000 7 H 2.151201 0.000000 8 H 3.379438 2.488373 0.000000 9 H 3.812564 4.273379 2.468434 0.000000 10 H 3.326723 4.924480 4.284279 2.486391 0.000000 11 H 2.144627 4.284270 4.924477 4.215210 2.369211 12 H 1.089071 2.468429 4.273379 4.890190 4.215215 13 H 2.125007 3.846994 4.525725 4.218610 2.909976 14 H 3.278709 4.525706 3.846968 2.574608 1.748517 15 C 3.859881 5.544852 5.544866 4.282597 2.822742 16 C 3.027011 3.956663 3.492743 2.721022 2.788419 17 C 2.317663 3.492747 3.956668 3.767718 3.326540 18 H 3.919482 5.832337 5.832357 4.363971 2.340755 19 H 3.707825 4.093658 3.172240 2.633122 3.523539 20 H 2.530442 3.172185 4.093612 4.482201 4.334702 21 H 4.876156 6.498248 6.498264 5.192224 3.798143 22 O 3.928440 5.232333 4.654448 3.184183 2.499509 23 O 3.027309 4.654419 5.232327 4.622478 3.418710 11 12 13 14 15 11 H 0.000000 12 H 2.486386 0.000000 13 H 1.748517 2.574625 0.000000 14 H 2.909993 4.218604 2.283756 0.000000 15 C 2.822711 4.282576 4.424547 4.424566 0.000000 16 C 3.326508 3.767718 4.284852 3.897195 2.263580 17 C 2.788435 2.721052 3.897234 4.284869 2.263572 18 H 2.340709 4.363931 3.924389 3.924425 1.098725 19 H 4.334695 4.482232 5.092358 4.448323 3.210243 20 H 3.523530 2.633112 4.448322 5.092331 3.210254 21 H 3.798113 5.192201 5.463710 5.463731 1.098094 22 O 3.418673 4.622472 4.666707 4.066266 1.424941 23 O 2.499505 3.184165 4.066270 4.666726 1.424944 16 17 18 19 20 16 C 0.000000 17 C 1.388832 0.000000 18 H 2.943749 2.943747 0.000000 19 H 1.077273 2.212941 3.938891 0.000000 20 H 2.212955 1.077270 3.938890 2.690480 0.000000 21 H 3.065844 3.065829 1.799552 3.852267 3.852284 22 O 1.392986 2.264787 2.075181 2.082277 3.242455 23 O 2.264794 1.392975 2.075178 3.242440 2.082280 21 22 23 21 H 0.000000 22 O 2.072349 0.000000 23 O 2.072348 2.296088 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 2.110573 0.704033 -0.723635 2 6 0 2.110581 -0.704019 -0.723642 3 6 0 1.194033 -1.364930 0.079464 4 6 0 0.787445 -0.779221 1.416203 5 6 0 0.787440 0.779204 1.416214 6 6 0 1.194048 1.364934 0.079495 7 1 0 2.650958 1.244200 -1.498637 8 1 0 2.650973 -1.244173 -1.498648 9 1 0 1.089030 -2.445095 -0.011608 10 1 0 -0.186825 -1.184618 1.710465 11 1 0 -0.186840 1.184593 1.710462 12 1 0 1.089017 2.445095 -0.011582 13 1 0 1.499514 1.141866 2.170568 14 1 0 1.499539 -1.141890 2.170534 15 6 0 -2.400338 0.000007 0.420158 16 6 0 -0.758163 -0.694424 -0.974411 17 6 0 -0.758180 0.694408 -0.974433 18 1 0 -2.194620 0.000020 1.499453 19 1 0 -0.505783 -1.345246 -1.794930 20 1 0 -0.505743 1.345234 -1.794929 21 1 0 -3.484274 0.000013 0.244392 22 8 0 -1.813728 -1.148042 -0.186742 23 8 0 -1.813720 1.148047 -0.186760 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9093584 1.0139441 0.9497336 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 650.6371805381 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 0.000072 -0.002109 0.000017 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) = -500.488665598 A.U. after 11 cycles NFock= 11 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 -0.000038685 0.000063761 0.000006905 2 6 -0.000042145 -0.000064768 0.000007030 3 6 0.000354200 0.000046649 -0.000025450 4 6 -0.000000459 0.000014176 0.000014961 5 6 -0.000000885 -0.000014332 0.000015703 6 6 0.000351391 -0.000044815 -0.000026722 7 1 0.000015885 0.000007174 0.000024677 8 1 0.000015763 -0.000007356 0.000024562 9 1 -0.000035080 0.000006146 0.000011064 10 1 -0.000010076 0.000089246 0.000076859 11 1 -0.000009341 -0.000089512 0.000076753 12 1 -0.000034059 -0.000005992 0.000011908 13 1 0.000023547 -0.000003151 -0.000048452 14 1 0.000023774 0.000003371 -0.000048296 15 6 -0.000090415 0.000000043 -0.000598830 16 6 -0.000285331 0.000243811 0.000051084 17 6 -0.000279772 -0.000244271 0.000054528 18 1 0.000194868 -0.000000059 -0.000110985 19 1 0.000052003 -0.000006505 0.000046586 20 1 0.000050535 0.000006500 0.000045562 21 1 0.000070256 -0.000000246 -0.000028706 22 8 -0.000162006 0.000157111 0.000210036 23 8 -0.000163967 -0.000156983 0.000209224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598830 RMS 0.000132559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000321626 RMS 0.000061767 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 0.00118 0.00208 0.00369 Eigenvalues --- 0.00705 0.01368 0.01400 0.01492 0.01500 Eigenvalues --- 0.01823 0.01977 0.02289 0.02364 0.02508 Eigenvalues --- 0.02904 0.03107 0.03306 0.03318 0.03726 Eigenvalues --- 0.04102 0.04285 0.04725 0.05029 0.05274 Eigenvalues --- 0.05284 0.05447 0.05485 0.06209 0.06462 Eigenvalues --- 0.08226 0.08325 0.08866 0.09323 0.11184 Eigenvalues --- 0.11770 0.12150 0.12713 0.15477 0.16218 Eigenvalues --- 0.16905 0.18875 0.22983 0.23904 0.25514 Eigenvalues --- 0.26025 0.27570 0.28223 0.29809 0.30384 Eigenvalues --- 0.30981 0.32065 0.33283 0.33971 0.35163 Eigenvalues --- 0.35183 0.36041 0.36145 0.38802 0.38924 Eigenvalues --- 0.40703 0.40970 0.43201 Eigenvectors required to have negative eigenvalues: R16 R8 D89 D91 D95 1 -0.56346 -0.56327 -0.17300 0.17297 0.14700 D98 R23 D87 D85 D5 1 -0.14698 0.13291 -0.11388 0.11386 0.10521 RFO step: Lambda0=2.378717848D-06 Lambda=-7.92750634D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00185835 RMS(Int)= 0.00000309 Iteration 2 RMS(Cart)= 0.00000252 RMS(Int)= 0.00000165 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66083 0.00001 0.00000 -0.00050 -0.00050 2.66034 R2 2.61973 -0.00006 0.00000 0.00044 0.00044 2.62017 R3 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R4 2.61974 -0.00006 0.00000 0.00041 0.00041 2.62015 R5 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R6 2.86294 -0.00004 0.00000 0.00026 0.00026 2.86320 R7 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R8 4.37964 0.00024 0.00000 -0.00215 -0.00215 4.37749 R9 2.94500 -0.00014 0.00000 -0.00043 -0.00044 2.94456 R10 2.07021 0.00002 0.00000 0.00003 0.00003 2.07024 R11 2.07665 -0.00002 0.00000 -0.00007 -0.00007 2.07658 R12 2.86294 -0.00004 0.00000 0.00028 0.00028 2.86322 R13 2.07021 0.00002 0.00000 0.00003 0.00002 2.07024 R14 2.07666 -0.00002 0.00000 -0.00008 -0.00008 2.07658 R15 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R16 4.37975 0.00024 0.00000 -0.00262 -0.00262 4.37713 R17 4.42339 0.00003 0.00000 0.01163 0.01164 4.43502 R18 4.42330 0.00003 0.00000 0.01173 0.01173 4.43503 R19 2.07629 0.00007 0.00000 -0.00014 -0.00014 2.07615 R20 2.07510 -0.00006 0.00000 -0.00017 -0.00017 2.07493 R21 2.69275 -0.00032 0.00000 -0.00111 -0.00111 2.69164 R22 2.69275 -0.00032 0.00000 -0.00113 -0.00113 2.69162 R23 2.62451 -0.00016 0.00000 0.00068 0.00068 2.62519 R24 2.03575 -0.00002 0.00000 0.00002 0.00002 2.03577 R25 2.63236 -0.00001 0.00000 -0.00020 -0.00020 2.63216 R26 2.03575 -0.00002 0.00000 0.00003 0.00003 2.03578 R27 2.63234 -0.00001 0.00000 -0.00014 -0.00014 2.63220 A1 2.06774 -0.00002 0.00000 -0.00024 -0.00024 2.06751 A2 2.09016 0.00002 0.00000 0.00030 0.00030 2.09046 A3 2.09926 0.00001 0.00000 0.00009 0.00009 2.09935 A4 2.06773 -0.00002 0.00000 -0.00020 -0.00020 2.06753 A5 2.09016 0.00002 0.00000 0.00029 0.00029 2.09045 A6 2.09926 0.00001 0.00000 0.00008 0.00008 2.09934 A7 2.09933 0.00002 0.00000 -0.00030 -0.00030 2.09903 A8 2.08076 -0.00001 0.00000 -0.00004 -0.00004 2.08072 A9 1.72698 0.00007 0.00000 0.00040 0.00040 1.72738 A10 2.01679 -0.00001 0.00000 -0.00039 -0.00039 2.01639 A11 1.63415 -0.00006 0.00000 0.00079 0.00080 1.63494 A12 1.73930 -0.00002 0.00000 0.00046 0.00046 1.73975 A13 1.96775 0.00000 0.00000 -0.00017 -0.00017 1.96758 A14 1.90987 0.00000 0.00000 0.00061 0.00061 1.91048 A15 1.87986 -0.00001 0.00000 -0.00020 -0.00020 1.87966 A16 1.94986 -0.00001 0.00000 -0.00082 -0.00082 1.94904 A17 1.90712 -0.00001 0.00000 0.00026 0.00026 1.90739 A18 1.84396 0.00003 0.00000 0.00036 0.00036 1.84432 A19 1.96775 0.00000 0.00000 -0.00016 -0.00016 1.96759 A20 1.94986 -0.00001 0.00000 -0.00082 -0.00082 1.94904 A21 1.90712 -0.00001 0.00000 0.00027 0.00027 1.90739 A22 1.90986 0.00000 0.00000 0.00061 0.00061 1.91048 A23 1.87986 -0.00001 0.00000 -0.00021 -0.00021 1.87965 A24 1.84395 0.00003 0.00000 0.00037 0.00037 1.84433 A25 2.09935 0.00002 0.00000 -0.00035 -0.00035 2.09900 A26 2.08076 -0.00001 0.00000 -0.00006 -0.00006 2.08071 A27 1.72695 0.00007 0.00000 0.00050 0.00051 1.72745 A28 2.01680 -0.00001 0.00000 -0.00042 -0.00042 2.01638 A29 1.63414 -0.00006 0.00000 0.00089 0.00089 1.63503 A30 1.73927 -0.00002 0.00000 0.00048 0.00048 1.73975 A31 2.15476 0.00002 0.00000 0.00109 0.00108 2.15584 A32 2.15479 0.00002 0.00000 0.00104 0.00103 2.15582 A33 1.91990 0.00011 0.00000 0.00079 0.00079 1.92068 A34 1.91911 -0.00013 0.00000 -0.00112 -0.00112 1.91798 A35 1.91910 -0.00013 0.00000 -0.00110 -0.00110 1.91800 A36 1.91580 -0.00001 0.00000 0.00037 0.00037 1.91616 A37 1.91579 -0.00001 0.00000 0.00038 0.00038 1.91617 A38 1.87364 0.00017 0.00000 0.00068 0.00068 1.87431 A39 1.86432 -0.00002 0.00000 -0.00011 -0.00011 1.86421 A40 1.54502 -0.00007 0.00000 -0.00040 -0.00040 1.54462 A41 1.86184 0.00011 0.00000 0.00297 0.00297 1.86481 A42 2.21947 0.00003 0.00000 -0.00097 -0.00097 2.21850 A43 1.90249 -0.00002 0.00000 -0.00023 -0.00023 1.90226 A44 1.99487 -0.00001 0.00000 -0.00012 -0.00012 1.99475 A45 1.86429 -0.00001 0.00000 0.00001 0.00001 1.86429 A46 1.54497 -0.00007 0.00000 -0.00024 -0.00024 1.54474 A47 1.86181 0.00011 0.00000 0.00301 0.00301 1.86483 A48 2.21950 0.00003 0.00000 -0.00106 -0.00106 2.21844 A49 1.90251 -0.00002 0.00000 -0.00029 -0.00029 1.90222 A50 1.99489 -0.00001 0.00000 -0.00018 -0.00018 1.99471 A51 1.06128 -0.00005 0.00000 -0.00403 -0.00402 1.05725 A52 1.82260 0.00011 0.00000 0.00107 0.00107 1.82366 A53 1.82261 0.00011 0.00000 0.00107 0.00107 1.82368 A54 1.86546 -0.00006 0.00000 -0.00001 -0.00001 1.86545 A55 1.86546 -0.00006 0.00000 0.00000 0.00000 1.86546 D1 0.00003 0.00000 0.00000 -0.00007 -0.00007 -0.00005 D2 2.89924 0.00001 0.00000 0.00071 0.00071 2.89996 D3 -2.89921 -0.00001 0.00000 -0.00079 -0.00079 -2.90000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.59877 -0.00001 0.00000 0.00142 0.00142 0.60020 D6 -2.99619 0.00000 0.00000 -0.00072 -0.00072 -2.99691 D7 -1.13894 0.00002 0.00000 0.00015 0.00015 -1.13879 D8 -2.78648 0.00000 0.00000 0.00217 0.00217 -2.78430 D9 -0.09825 0.00001 0.00000 0.00003 0.00003 -0.09822 D10 1.75899 0.00003 0.00000 0.00090 0.00090 1.75989 D11 -0.59882 0.00001 0.00000 -0.00127 -0.00127 -0.60009 D12 2.99621 0.00000 0.00000 0.00063 0.00063 2.99685 D13 1.13892 -0.00002 0.00000 -0.00015 -0.00015 1.13877 D14 2.78645 0.00000 0.00000 -0.00209 -0.00209 2.78436 D15 0.09830 -0.00001 0.00000 -0.00019 -0.00019 0.09811 D16 -1.75899 -0.00003 0.00000 -0.00097 -0.00097 -1.75996 D17 0.56719 0.00000 0.00000 0.00119 0.00119 0.56838 D18 2.74854 -0.00001 0.00000 0.00047 0.00047 2.74901 D19 -1.53821 0.00002 0.00000 0.00110 0.00110 -1.53710 D20 -3.01201 0.00001 0.00000 -0.00056 -0.00056 -3.01257 D21 -0.83066 -0.00001 0.00000 -0.00128 -0.00128 -0.83194 D22 1.16578 0.00002 0.00000 -0.00065 -0.00065 1.16513 D23 -1.22289 -0.00005 0.00000 0.00029 0.00029 -1.22260 D24 0.95846 -0.00006 0.00000 -0.00043 -0.00044 0.95802 D25 2.95490 -0.00003 0.00000 0.00020 0.00020 2.95509 D26 -0.98630 0.00000 0.00000 -0.00006 -0.00006 -0.98636 D27 1.25775 0.00000 0.00000 -0.00126 -0.00126 1.25649 D28 -3.01902 -0.00002 0.00000 -0.00119 -0.00119 -3.02021 D29 1.13310 0.00002 0.00000 -0.00012 -0.00012 1.13298 D30 -2.90603 0.00002 0.00000 -0.00132 -0.00132 -2.90735 D31 -0.89962 0.00000 0.00000 -0.00125 -0.00125 -0.90087 D32 -3.11340 -0.00001 0.00000 -0.00028 -0.00028 -3.11367 D33 -0.86934 -0.00001 0.00000 -0.00148 -0.00148 -0.87082 D34 1.13707 -0.00003 0.00000 -0.00140 -0.00141 1.13566 D35 -0.00002 0.00000 0.00000 0.00010 0.00010 0.00008 D36 2.15937 -0.00001 0.00000 0.00015 0.00015 2.15953 D37 -2.08974 0.00001 0.00000 0.00029 0.00029 -2.08945 D38 -2.15941 0.00001 0.00000 0.00005 0.00005 -2.15936 D39 -0.00002 0.00000 0.00000 0.00010 0.00010 0.00008 D40 2.03405 0.00002 0.00000 0.00024 0.00024 2.03429 D41 2.08970 -0.00001 0.00000 -0.00008 -0.00008 2.08963 D42 -2.03409 -0.00002 0.00000 -0.00002 -0.00002 -2.03412 D43 -0.00002 0.00000 0.00000 0.00012 0.00012 0.00009 D44 -1.77940 0.00005 0.00000 0.00531 0.00531 -1.77409 D45 0.41229 0.00004 0.00000 0.00496 0.00496 0.41725 D46 2.48433 0.00004 0.00000 0.00506 0.00506 2.48938 D47 -0.56715 0.00000 0.00000 -0.00139 -0.00139 -0.56854 D48 3.01199 -0.00001 0.00000 0.00059 0.00059 3.01258 D49 1.22290 0.00005 0.00000 -0.00032 -0.00032 1.22258 D50 -2.74850 0.00001 0.00000 -0.00066 -0.00066 -2.74916 D51 0.83063 0.00001 0.00000 0.00132 0.00132 0.83195 D52 -0.95846 0.00006 0.00000 0.00041 0.00041 -0.95805 D53 1.53825 -0.00002 0.00000 -0.00130 -0.00130 1.53695 D54 -1.16580 -0.00002 0.00000 0.00068 0.00068 -1.16512 D55 -2.95489 0.00003 0.00000 -0.00023 -0.00023 -2.95512 D56 -0.41228 -0.00004 0.00000 -0.00510 -0.00510 -0.41738 D57 1.77941 -0.00005 0.00000 -0.00545 -0.00545 1.77397 D58 -2.48431 -0.00004 0.00000 -0.00521 -0.00521 -2.48952 D59 0.98634 0.00000 0.00000 0.00004 0.00004 0.98638 D60 -1.25772 0.00000 0.00000 0.00125 0.00125 -1.25647 D61 3.01905 0.00002 0.00000 0.00118 0.00119 3.02024 D62 -1.13307 -0.00002 0.00000 0.00012 0.00012 -1.13295 D63 2.90605 -0.00002 0.00000 0.00133 0.00133 2.90738 D64 0.89964 0.00000 0.00000 0.00126 0.00126 0.90090 D65 3.11342 0.00001 0.00000 0.00027 0.00027 3.11370 D66 0.86936 0.00001 0.00000 0.00149 0.00149 0.87085 D67 -1.13705 0.00003 0.00000 0.00142 0.00142 -1.13564 D68 -0.44628 -0.00004 0.00000 -0.00506 -0.00506 -0.45134 D69 1.27606 0.00002 0.00000 -0.00509 -0.00509 1.27097 D70 0.44628 0.00004 0.00000 0.00512 0.00512 0.45140 D71 -1.27605 -0.00002 0.00000 0.00515 0.00515 -1.27089 D72 2.59173 0.00001 0.00000 0.00194 0.00193 2.59367 D73 -2.59174 -0.00001 0.00000 -0.00194 -0.00193 -2.59368 D74 0.47984 0.00003 0.00000 0.00169 0.00169 0.48153 D75 1.57955 0.00001 0.00000 -0.00218 -0.00218 1.57737 D76 -1.57957 -0.00002 0.00000 0.00221 0.00221 -1.57736 D77 -0.47986 -0.00003 0.00000 -0.00166 -0.00166 -0.48152 D78 -1.92794 0.00007 0.00000 0.00085 0.00085 -1.92709 D79 2.24089 0.00002 0.00000 0.00036 0.00036 2.24124 D80 0.15939 -0.00006 0.00000 -0.00071 -0.00071 0.15868 D81 1.92797 -0.00007 0.00000 -0.00091 -0.00091 1.92706 D82 -2.24087 -0.00002 0.00000 -0.00039 -0.00039 -2.24126 D83 -0.15938 0.00006 0.00000 0.00066 0.00066 -0.15871 D84 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D85 1.76732 -0.00010 0.00000 -0.00078 -0.00078 1.76654 D86 -2.00550 -0.00011 0.00000 -0.00337 -0.00337 -2.00886 D87 -1.76743 0.00010 0.00000 0.00108 0.00108 -1.76636 D88 -0.00010 0.00000 0.00000 0.00028 0.00028 0.00019 D89 2.51027 -0.00001 0.00000 -0.00230 -0.00230 2.50797 D90 2.00550 0.00011 0.00000 0.00331 0.00331 2.00881 D91 -2.51034 0.00001 0.00000 0.00252 0.00252 -2.50783 D92 0.00003 0.00000 0.00000 -0.00007 -0.00007 -0.00004 D93 1.90750 0.00008 0.00000 0.00185 0.00185 1.90935 D94 -0.09962 0.00005 0.00000 0.00054 0.00054 -0.09908 D95 -2.69897 0.00004 0.00000 0.00279 0.00279 -2.69618 D96 -1.90750 -0.00008 0.00000 -0.00186 -0.00186 -1.90936 D97 0.09958 -0.00005 0.00000 -0.00042 -0.00042 0.09915 D98 2.69903 -0.00004 0.00000 -0.00299 -0.00299 2.69604 Item Value Threshold Converged? Maximum Force 0.000322 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.009827 0.001800 NO RMS Displacement 0.001858 0.001200 NO Predicted change in Energy=-2.774312D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.118720 0.704245 -0.656727 2 6 0 2.118867 -0.703544 -0.657091 3 6 0 1.176662 -1.364601 0.116017 4 6 0 0.728582 -0.779452 1.439828 5 6 0 0.728449 0.778742 1.440241 6 6 0 1.176321 1.364678 0.116699 7 1 0 2.684304 1.244935 -1.413144 8 1 0 2.684566 -1.243721 -1.413792 9 1 0 1.075032 -2.444830 0.021869 10 1 0 -0.254657 -1.184169 1.703686 11 1 0 -0.254836 1.183148 1.704394 12 1 0 1.074499 2.444942 0.023156 13 1 0 1.416828 1.141524 2.216164 14 1 0 1.416952 -1.142526 2.215625 15 6 0 -2.430295 -0.000284 0.336137 16 6 0 -0.740029 -0.694385 -0.998945 17 6 0 -0.740094 0.694805 -0.998542 18 1 0 -2.261552 -0.000581 1.421751 19 1 0 -0.460481 -1.344119 -1.811493 20 1 0 -0.460747 1.344990 -1.810804 21 1 0 -3.507345 -0.000310 0.122640 22 8 0 -1.822675 -1.147931 -0.249085 23 8 0 -1.822846 1.147771 -0.248446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407790 0.000000 3 C 2.400985 1.386521 0.000000 4 C 2.920510 2.517086 1.515140 0.000000 5 C 2.517077 2.920486 2.558981 1.558194 0.000000 6 C 1.386533 2.400976 2.729279 2.558991 1.515148 7 H 1.088301 2.165157 3.379496 4.007798 3.490633 8 H 2.165156 1.088302 2.151442 3.490639 4.007774 9 H 3.386215 2.140714 1.089076 2.214524 3.538830 10 H 3.843250 3.381994 2.145209 1.095525 2.211090 11 H 3.382012 3.843265 3.326132 2.211087 1.095522 12 H 2.140715 3.386208 3.812044 3.538832 2.214521 13 H 2.989543 3.486077 3.278560 2.183238 1.098878 14 H 3.486179 2.989630 2.124949 1.098880 2.183237 15 C 4.709105 4.709134 3.862635 3.435656 3.435635 16 C 3.200894 2.879276 2.316470 2.848099 3.205645 17 C 2.879191 3.200879 3.026112 3.205634 2.848039 18 H 4.899350 4.899369 3.922603 3.089962 3.089950 19 H 3.490208 2.897587 2.529022 3.507678 4.061264 20 H 2.897602 3.490265 3.706162 4.061326 3.507723 21 H 5.723321 5.723353 4.878653 4.503900 4.503881 22 O 4.373937 3.987443 3.029236 3.081739 3.615816 23 O 3.987398 4.373952 3.929618 3.615832 3.081712 6 7 8 9 10 6 C 0.000000 7 H 2.151458 0.000000 8 H 3.379489 2.488655 0.000000 9 H 3.812034 4.273568 2.468681 0.000000 10 H 3.326085 4.924700 4.285002 2.487136 0.000000 11 H 2.145213 4.285021 4.924719 4.214459 2.367317 12 H 1.089077 2.468694 4.273566 4.889772 4.214414 13 H 2.124946 3.845656 4.524724 4.218257 2.909526 14 H 3.278637 4.524833 3.845744 2.573999 1.748740 15 C 3.862506 5.547042 5.547088 4.285077 2.829341 16 C 3.026020 3.957092 3.493096 2.720398 2.789209 17 C 2.316277 3.492999 3.957097 3.767391 3.326895 18 H 3.922508 5.835190 5.835220 4.366557 2.346912 19 H 3.706026 4.092866 3.171682 2.632600 3.524831 20 H 2.528962 3.171670 4.092925 4.481076 4.334831 21 H 4.878520 6.499676 6.499727 5.194613 3.805418 22 O 3.929502 5.233900 4.656280 3.186231 2.504657 23 O 3.029090 4.656218 5.233930 4.623586 3.421693 11 12 13 14 15 11 H 0.000000 12 H 2.487130 0.000000 13 H 1.748743 2.573980 0.000000 14 H 2.909466 4.218307 2.284049 0.000000 15 C 2.829357 4.284935 4.431544 4.431534 0.000000 16 C 3.326948 3.767303 4.284801 3.897031 2.263011 17 C 2.789232 2.720219 3.896948 4.284799 2.263028 18 H 2.346916 4.366451 3.932681 3.932641 1.098650 19 H 4.334839 4.480969 5.091634 4.447816 3.209108 20 H 3.524942 2.632543 4.447827 5.091720 3.209087 21 H 3.805435 5.194463 5.471207 5.471192 1.098006 22 O 3.421715 4.623470 4.670486 4.070627 1.424352 23 O 2.504694 3.186068 4.070606 4.670481 1.424346 16 17 18 19 20 16 C 0.000000 17 C 1.389190 0.000000 18 H 2.942137 2.942145 0.000000 19 H 1.077282 2.212755 3.937363 0.000000 20 H 2.212728 1.077286 3.937370 2.689109 0.000000 21 H 3.065572 3.065601 1.799914 3.850983 3.850947 22 O 1.392881 2.264806 2.073817 2.082111 3.241678 23 O 2.264791 1.392901 2.073822 3.241708 2.082108 21 22 23 21 H 0.000000 22 O 2.072034 0.000000 23 O 2.072035 2.295702 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 2.110168 0.703987 -0.725718 2 6 0 2.110223 -0.703802 -0.725801 3 6 0 1.194364 -1.364643 0.078519 4 6 0 0.790840 -0.779200 1.416456 5 6 0 0.790809 0.778994 1.416557 6 6 0 1.194201 1.364635 0.078658 7 1 0 2.650170 1.244489 -1.500737 8 1 0 2.650269 -1.244166 -1.500888 9 1 0 1.089580 -2.444885 -0.011958 10 1 0 -0.183047 -1.183801 1.713132 11 1 0 -0.183068 1.183516 1.713365 12 1 0 1.089368 2.444887 -0.011646 13 1 0 1.504774 1.141888 2.168951 14 1 0 1.504750 -1.142161 2.168871 15 6 0 -2.403136 -0.000053 0.418869 16 6 0 -0.758505 -0.694530 -0.971854 17 6 0 -0.758479 0.694661 -0.971731 18 1 0 -2.198182 -0.000142 1.498233 19 1 0 -0.506325 -1.344445 -1.793165 20 1 0 -0.506415 1.344664 -1.793013 21 1 0 -3.486724 -0.000053 0.241511 22 8 0 -1.815494 -1.147857 -0.186113 23 8 0 -1.815513 1.147846 -0.185936 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100659 1.0129574 0.9488536 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 650.5603370558 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 -0.000034 -0.000344 -0.000009 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) = -500.488668687 A.U. after 9 cycles NFock= 9 Conv=0.50D-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 -0.000035147 0.000053010 0.000005659 2 6 -0.000030814 -0.000052570 0.000004156 3 6 0.000100921 0.000009673 0.000022482 4 6 -0.000006360 -0.000002176 -0.000034743 5 6 -0.000006480 0.000002404 -0.000036880 6 6 0.000106878 -0.000010718 0.000023779 7 1 0.000004770 0.000004497 0.000007950 8 1 0.000004925 -0.000004324 0.000008158 9 1 -0.000027484 0.000005704 -0.000013658 10 1 0.000003874 0.000010303 0.000046485 11 1 0.000002892 -0.000010223 0.000047221 12 1 -0.000029098 -0.000005948 -0.000014494 13 1 0.000012172 0.000000391 -0.000006328 14 1 0.000011968 -0.000000216 -0.000006420 15 6 -0.000095475 0.000000314 -0.000002999 16 6 -0.000050021 0.000130385 -0.000033151 17 6 -0.000058070 -0.000131300 -0.000035616 18 1 0.000016640 0.000000147 0.000010619 19 1 0.000022256 -0.000017792 0.000030865 20 1 0.000024121 0.000017776 0.000032590 21 1 0.000003100 0.000000309 -0.000014747 22 8 0.000011703 -0.000069805 -0.000020846 23 8 0.000012731 0.000070158 -0.000020081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131300 RMS 0.000039474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049824 RMS 0.000012901 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 --- -0.04019 0.00053 0.00103 0.00208 0.00369 Eigenvalues --- 0.00462 0.01368 0.01439 0.01478 0.01492 Eigenvalues --- 0.01811 0.01977 0.02289 0.02358 0.02508 Eigenvalues --- 0.02906 0.03107 0.03310 0.03318 0.03726 Eigenvalues --- 0.04103 0.04285 0.04725 0.05000 0.05274 Eigenvalues --- 0.05287 0.05447 0.05479 0.06161 0.06462 Eigenvalues --- 0.08225 0.08321 0.08875 0.09330 0.11184 Eigenvalues --- 0.11770 0.12150 0.12713 0.15477 0.16190 Eigenvalues --- 0.16905 0.18892 0.23026 0.23904 0.25516 Eigenvalues --- 0.26022 0.27566 0.28223 0.29801 0.30384 Eigenvalues --- 0.30980 0.32063 0.33287 0.33982 0.35163 Eigenvalues --- 0.35184 0.36041 0.36145 0.38802 0.38924 Eigenvalues --- 0.40704 0.40977 0.43195 Eigenvectors required to have negative eigenvalues: R8 R16 D89 D91 D95 1 -0.56739 -0.56597 -0.16962 0.16884 0.14626 D98 R23 D87 D85 D11 1 -0.14554 0.13202 -0.11836 0.11732 -0.10486 RFO step: Lambda0=2.265998926D-07 Lambda=-9.89947008D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00116901 RMS(Int)= 0.00000155 Iteration 2 RMS(Cart)= 0.00000124 RMS(Int)= 0.00000076 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66034 0.00003 0.00000 -0.00006 -0.00006 2.66027 R2 2.62017 -0.00004 0.00000 0.00012 0.00012 2.62028 R3 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R4 2.62015 -0.00004 0.00000 0.00024 0.00024 2.62039 R5 2.05659 0.00000 0.00000 -0.00001 -0.00001 2.05658 R6 2.86320 -0.00001 0.00000 -0.00001 -0.00001 2.86319 R7 2.05806 0.00000 0.00000 -0.00001 -0.00001 2.05804 R8 4.37749 0.00004 0.00000 -0.00269 -0.00269 4.37480 R9 2.94456 -0.00001 0.00000 -0.00007 -0.00007 2.94449 R10 2.07024 0.00002 0.00000 0.00002 0.00002 2.07026 R11 2.07658 0.00000 0.00000 0.00002 0.00002 2.07660 R12 2.86322 -0.00001 0.00000 -0.00010 -0.00010 2.86311 R13 2.07024 0.00002 0.00000 0.00004 0.00004 2.07028 R14 2.07658 0.00000 0.00000 0.00003 0.00003 2.07661 R15 2.05806 0.00000 0.00000 -0.00002 -0.00002 2.05804 R16 4.37713 0.00004 0.00000 -0.00065 -0.00065 4.37648 R17 4.43502 0.00002 0.00000 0.00861 0.00861 4.44363 R18 4.43503 0.00001 0.00000 0.00854 0.00854 4.44356 R19 2.07615 0.00005 0.00000 0.00002 0.00002 2.07616 R20 2.07493 0.00000 0.00000 -0.00001 -0.00001 2.07492 R21 2.69164 0.00003 0.00000 0.00030 0.00030 2.69194 R22 2.69162 0.00003 0.00000 0.00037 0.00037 2.69199 R23 2.62519 -0.00005 0.00000 0.00005 0.00005 2.62524 R24 2.03577 -0.00001 0.00000 0.00000 0.00000 2.03577 R25 2.63216 0.00002 0.00000 0.00016 0.00016 2.63232 R26 2.03578 -0.00001 0.00000 -0.00005 -0.00005 2.03573 R27 2.63220 0.00002 0.00000 -0.00006 -0.00006 2.63214 A1 2.06751 0.00000 0.00000 -0.00004 -0.00004 2.06746 A2 2.09046 0.00000 0.00000 0.00007 0.00007 2.09053 A3 2.09935 0.00000 0.00000 0.00001 0.00001 2.09936 A4 2.06753 0.00000 0.00000 -0.00019 -0.00019 2.06734 A5 2.09045 0.00001 0.00000 0.00010 0.00010 2.09055 A6 2.09934 0.00000 0.00000 0.00008 0.00008 2.09942 A7 2.09903 0.00000 0.00000 -0.00044 -0.00044 2.09859 A8 2.08072 0.00000 0.00000 0.00011 0.00011 2.08083 A9 1.72738 0.00000 0.00000 0.00015 0.00015 1.72753 A10 2.01639 0.00000 0.00000 -0.00002 -0.00002 2.01638 A11 1.63494 0.00000 0.00000 0.00114 0.00114 1.63608 A12 1.73975 -0.00001 0.00000 -0.00049 -0.00049 1.73927 A13 1.96758 0.00000 0.00000 -0.00005 -0.00005 1.96754 A14 1.91048 0.00001 0.00000 0.00063 0.00063 1.91111 A15 1.87966 -0.00001 0.00000 -0.00029 -0.00029 1.87937 A16 1.94904 -0.00001 0.00000 -0.00015 -0.00015 1.94889 A17 1.90739 0.00000 0.00000 -0.00011 -0.00011 1.90728 A18 1.84432 0.00000 0.00000 -0.00005 -0.00005 1.84427 A19 1.96759 0.00000 0.00000 -0.00007 -0.00007 1.96752 A20 1.94904 -0.00001 0.00000 -0.00013 -0.00014 1.94890 A21 1.90739 0.00000 0.00000 -0.00012 -0.00012 1.90727 A22 1.91048 0.00001 0.00000 0.00063 0.00063 1.91111 A23 1.87965 -0.00001 0.00000 -0.00021 -0.00021 1.87944 A24 1.84433 0.00000 0.00000 -0.00010 -0.00010 1.84423 A25 2.09900 0.00000 0.00000 -0.00023 -0.00023 2.09877 A26 2.08071 0.00000 0.00000 0.00018 0.00018 2.08089 A27 1.72745 0.00000 0.00000 -0.00025 -0.00025 1.72720 A28 2.01638 0.00000 0.00000 0.00008 0.00008 2.01646 A29 1.63503 0.00000 0.00000 0.00068 0.00068 1.63571 A30 1.73975 -0.00001 0.00000 -0.00050 -0.00050 1.73925 A31 2.15584 0.00001 0.00000 -0.00004 -0.00004 2.15580 A32 2.15582 0.00001 0.00000 0.00009 0.00009 2.15590 A33 1.92068 0.00002 0.00000 0.00022 0.00022 1.92090 A34 1.91798 -0.00001 0.00000 -0.00006 -0.00006 1.91793 A35 1.91800 -0.00001 0.00000 -0.00013 -0.00013 1.91787 A36 1.91616 0.00000 0.00000 0.00000 0.00000 1.91617 A37 1.91617 0.00000 0.00000 -0.00005 -0.00005 1.91613 A38 1.87431 0.00000 0.00000 0.00000 0.00000 1.87431 A39 1.86421 0.00000 0.00000 0.00028 0.00028 1.86450 A40 1.54462 -0.00002 0.00000 -0.00018 -0.00018 1.54445 A41 1.86481 0.00000 0.00000 0.00079 0.00079 1.86560 A42 2.21850 0.00001 0.00000 -0.00019 -0.00019 2.21831 A43 1.90226 0.00002 0.00000 -0.00002 -0.00002 1.90224 A44 1.99475 -0.00002 0.00000 -0.00031 -0.00031 1.99444 A45 1.86429 0.00000 0.00000 -0.00017 -0.00017 1.86413 A46 1.54474 -0.00002 0.00000 -0.00085 -0.00085 1.54389 A47 1.86483 0.00000 0.00000 0.00068 0.00068 1.86551 A48 2.21844 0.00001 0.00000 0.00015 0.00015 2.21859 A49 1.90222 0.00002 0.00000 0.00020 0.00020 1.90242 A50 1.99471 -0.00002 0.00000 -0.00010 -0.00010 1.99462 A51 1.05725 -0.00001 0.00000 -0.00241 -0.00241 1.05484 A52 1.82366 0.00001 0.00000 -0.00009 -0.00009 1.82357 A53 1.82368 0.00001 0.00000 -0.00020 -0.00020 1.82348 A54 1.86545 -0.00001 0.00000 0.00003 0.00003 1.86548 A55 1.86546 -0.00002 0.00000 -0.00001 -0.00001 1.86544 D1 -0.00005 0.00000 0.00000 0.00027 0.00027 0.00023 D2 2.89996 0.00000 0.00000 0.00020 0.00020 2.90015 D3 -2.90000 0.00000 0.00000 0.00007 0.00007 -2.89993 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.60020 0.00000 0.00000 0.00064 0.00064 0.60083 D6 -2.99691 0.00001 0.00000 0.00074 0.00074 -2.99617 D7 -1.13879 0.00000 0.00000 0.00004 0.00004 -1.13875 D8 -2.78430 0.00000 0.00000 0.00084 0.00084 -2.78346 D9 -0.09822 0.00001 0.00000 0.00094 0.00094 -0.09728 D10 1.75989 0.00000 0.00000 0.00025 0.00025 1.76014 D11 -0.60009 0.00000 0.00000 -0.00126 -0.00126 -0.60135 D12 2.99685 -0.00001 0.00000 -0.00038 -0.00038 2.99646 D13 1.13877 0.00000 0.00000 0.00007 0.00007 1.13883 D14 2.78436 0.00000 0.00000 -0.00119 -0.00119 2.78317 D15 0.09811 -0.00001 0.00000 -0.00031 -0.00031 0.09780 D16 -1.75996 0.00000 0.00000 0.00014 0.00014 -1.75983 D17 0.56838 0.00000 0.00000 0.00135 0.00135 0.56974 D18 2.74901 0.00000 0.00000 0.00160 0.00160 2.75061 D19 -1.53710 0.00000 0.00000 0.00171 0.00171 -1.53539 D20 -3.01257 0.00001 0.00000 0.00054 0.00054 -3.01203 D21 -0.83194 0.00001 0.00000 0.00079 0.00079 -0.83115 D22 1.16513 0.00001 0.00000 0.00090 0.00090 1.16603 D23 -1.22260 0.00000 0.00000 0.00056 0.00056 -1.22204 D24 0.95802 0.00000 0.00000 0.00081 0.00081 0.95884 D25 2.95509 0.00000 0.00000 0.00092 0.00092 2.95602 D26 -0.98636 0.00000 0.00000 -0.00018 -0.00018 -0.98655 D27 1.25649 0.00000 0.00000 -0.00039 -0.00039 1.25610 D28 -3.02021 -0.00002 0.00000 -0.00068 -0.00068 -3.02090 D29 1.13298 0.00000 0.00000 -0.00035 -0.00035 1.13262 D30 -2.90735 0.00001 0.00000 -0.00056 -0.00056 -2.90791 D31 -0.90087 -0.00002 0.00000 -0.00086 -0.00086 -0.90173 D32 -3.11367 0.00000 0.00000 -0.00020 -0.00020 -3.11387 D33 -0.87082 0.00001 0.00000 -0.00040 -0.00040 -0.87122 D34 1.13566 -0.00002 0.00000 -0.00070 -0.00070 1.13496 D35 0.00008 0.00000 0.00000 -0.00048 -0.00048 -0.00039 D36 2.15953 0.00001 0.00000 0.00019 0.00019 2.15972 D37 -2.08945 0.00001 0.00000 -0.00008 -0.00008 -2.08953 D38 -2.15936 -0.00001 0.00000 -0.00116 -0.00116 -2.16052 D39 0.00008 0.00000 0.00000 -0.00049 -0.00049 -0.00041 D40 2.03429 0.00000 0.00000 -0.00076 -0.00077 2.03353 D41 2.08963 -0.00001 0.00000 -0.00095 -0.00095 2.08868 D42 -2.03412 0.00000 0.00000 -0.00028 -0.00028 -2.03439 D43 0.00009 0.00000 0.00000 -0.00055 -0.00055 -0.00046 D44 -1.77409 0.00001 0.00000 0.00368 0.00368 -1.77041 D45 0.41725 0.00001 0.00000 0.00398 0.00398 0.42123 D46 2.48938 0.00001 0.00000 0.00374 0.00374 2.49313 D47 -0.56854 0.00000 0.00000 -0.00047 -0.00047 -0.56900 D48 3.01258 -0.00001 0.00000 -0.00060 -0.00060 3.01198 D49 1.22258 0.00000 0.00000 -0.00039 -0.00039 1.22218 D50 -2.74916 0.00000 0.00000 -0.00072 -0.00072 -2.74988 D51 0.83195 -0.00001 0.00000 -0.00084 -0.00084 0.83111 D52 -0.95805 0.00000 0.00000 -0.00064 -0.00064 -0.95869 D53 1.53695 0.00000 0.00000 -0.00081 -0.00081 1.53614 D54 -1.16512 -0.00001 0.00000 -0.00093 -0.00093 -1.16606 D55 -2.95512 0.00000 0.00000 -0.00073 -0.00073 -2.95585 D56 -0.41738 -0.00001 0.00000 -0.00324 -0.00324 -0.42061 D57 1.77397 -0.00001 0.00000 -0.00296 -0.00296 1.77100 D58 -2.48952 -0.00001 0.00000 -0.00296 -0.00296 -2.49248 D59 0.98638 0.00000 0.00000 0.00008 0.00008 0.98646 D60 -1.25647 0.00000 0.00000 0.00027 0.00027 -1.25620 D61 3.02024 0.00002 0.00000 0.00056 0.00056 3.02080 D62 -1.13295 0.00000 0.00000 0.00021 0.00021 -1.13275 D63 2.90738 -0.00001 0.00000 0.00039 0.00039 2.90777 D64 0.90090 0.00002 0.00000 0.00069 0.00069 0.90159 D65 3.11370 0.00000 0.00000 0.00005 0.00005 3.11375 D66 0.87085 -0.00001 0.00000 0.00024 0.00024 0.87108 D67 -1.13564 0.00002 0.00000 0.00053 0.00053 -1.13510 D68 -0.45134 -0.00001 0.00000 -0.00380 -0.00379 -0.45514 D69 1.27097 -0.00001 0.00000 -0.00440 -0.00440 1.26657 D70 0.45140 0.00001 0.00000 0.00347 0.00347 0.45486 D71 -1.27089 0.00001 0.00000 0.00389 0.00389 -1.26701 D72 2.59367 0.00000 0.00000 0.00133 0.00133 2.59499 D73 -2.59368 0.00000 0.00000 -0.00124 -0.00124 -2.59491 D74 0.48153 -0.00001 0.00000 0.00122 0.00122 0.48275 D75 1.57737 -0.00001 0.00000 -0.00135 -0.00135 1.57603 D76 -1.57736 0.00001 0.00000 0.00132 0.00132 -1.57604 D77 -0.48152 0.00001 0.00000 -0.00124 -0.00124 -0.48276 D78 -1.92709 0.00002 0.00000 -0.00077 -0.00077 -1.92786 D79 2.24124 0.00000 0.00000 -0.00101 -0.00101 2.24024 D80 0.15868 0.00000 0.00000 -0.00095 -0.00095 0.15773 D81 1.92706 -0.00002 0.00000 0.00098 0.00098 1.92804 D82 -2.24126 0.00000 0.00000 0.00114 0.00114 -2.24012 D83 -0.15871 0.00000 0.00000 0.00112 0.00112 -0.15759 D84 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00002 D85 1.76654 -0.00002 0.00000 -0.00117 -0.00117 1.76537 D86 -2.00886 -0.00001 0.00000 -0.00078 -0.00078 -2.00964 D87 -1.76636 0.00002 0.00000 0.00011 0.00011 -1.76624 D88 0.00019 0.00000 0.00000 -0.00109 -0.00109 -0.00090 D89 2.50797 0.00001 0.00000 -0.00070 -0.00070 2.50727 D90 2.00881 0.00001 0.00000 0.00108 0.00108 2.00990 D91 -2.50783 -0.00001 0.00000 -0.00012 -0.00012 -2.50794 D92 -0.00004 0.00000 0.00000 0.00028 0.00028 0.00023 D93 1.90935 0.00001 0.00000 0.00115 0.00115 1.91050 D94 -0.09908 0.00000 0.00000 0.00042 0.00042 -0.09866 D95 -2.69618 -0.00002 0.00000 0.00122 0.00122 -2.69496 D96 -1.90936 -0.00001 0.00000 -0.00112 -0.00112 -1.91048 D97 0.09915 0.00000 0.00000 -0.00086 -0.00086 0.09829 D98 2.69604 0.00002 0.00000 -0.00044 -0.00044 2.69560 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.006471 0.001800 NO RMS Displacement 0.001169 0.001200 YES Predicted change in Energy=-3.816706D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.118349 0.704204 -0.656931 2 6 0 2.118358 -0.703552 -0.657373 3 6 0 1.175936 -1.364386 0.115888 4 6 0 0.729679 -0.779340 1.440353 5 6 0 0.729533 0.778818 1.440803 6 6 0 1.176194 1.364666 0.116875 7 1 0 2.683877 1.244950 -1.413352 8 1 0 2.683884 -1.243832 -1.414120 9 1 0 1.073703 -2.444543 0.021634 10 1 0 -0.253074 -1.183922 1.706255 11 1 0 -0.253409 1.183077 1.706540 12 1 0 1.073795 2.444844 0.023083 13 1 0 1.418961 1.141470 2.215880 14 1 0 1.419523 -1.142319 2.214896 15 6 0 -2.431852 -0.000429 0.334786 16 6 0 -0.739643 -0.694490 -0.998221 17 6 0 -0.740006 0.694727 -0.997979 18 1 0 -2.264963 -0.000639 1.420696 19 1 0 -0.459910 -1.344095 -1.810809 20 1 0 -0.459946 1.344991 -1.809898 21 1 0 -3.508483 -0.000487 0.119215 22 8 0 -1.822998 -1.148187 -0.249320 23 8 0 -1.823284 1.147801 -0.248766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407756 0.000000 3 C 2.400928 1.386648 0.000000 4 C 2.920258 2.516868 1.515133 0.000000 5 C 2.516916 2.920377 2.558905 1.558158 0.000000 6 C 1.386594 2.400971 2.729052 2.558853 1.515094 7 H 1.088301 2.165174 3.379511 4.007526 3.490407 8 H 2.165181 1.088296 2.151597 3.490370 4.007641 9 H 3.386199 2.140888 1.089070 2.214501 3.538721 10 H 3.843607 3.382482 2.145671 1.095534 2.210957 11 H 3.382389 3.843532 3.326074 2.210973 1.095544 12 H 2.140874 3.386227 3.811729 3.538705 2.214518 13 H 2.988877 3.485519 3.278466 2.183132 1.098896 14 H 3.485025 2.988447 2.124731 1.098888 2.183134 15 C 4.710025 4.709901 3.863214 3.438642 3.438728 16 C 3.200147 2.878268 2.315047 2.848289 3.205925 17 C 2.878645 3.200225 3.025141 3.205980 2.848556 18 H 4.901710 4.901628 3.924552 3.094292 3.094344 19 H 3.489180 2.896234 2.527561 3.507723 4.061344 20 H 2.896126 3.488910 3.704792 4.061049 3.507488 21 H 5.723656 5.723524 4.878935 4.507110 4.507183 22 O 4.373982 3.987291 3.028815 3.083375 3.617358 23 O 3.987462 4.373901 3.929297 3.617266 3.083451 6 7 8 9 10 6 C 0.000000 7 H 2.151519 0.000000 8 H 3.379547 2.488782 0.000000 9 H 3.811777 4.273663 2.468963 0.000000 10 H 3.326294 4.925144 4.285564 2.487459 0.000000 11 H 2.145641 4.285464 4.925049 4.214234 2.366999 12 H 1.089067 2.468898 4.273672 4.889387 4.214450 13 H 2.124752 3.844742 4.524002 4.218223 2.909101 14 H 3.278090 4.523475 3.844304 2.574059 1.748722 15 C 3.863801 5.547759 5.547565 4.284936 2.833488 16 C 3.025557 3.956545 3.492175 2.718642 2.791144 17 C 2.315932 3.492600 3.956540 3.766187 3.328558 18 H 3.924992 5.837322 5.837191 4.367692 2.351467 19 H 3.705427 4.092007 3.170308 2.630742 3.526780 20 H 2.527805 3.170312 4.091737 4.479637 4.336072 21 H 4.879534 6.499631 6.499419 5.194166 3.810105 22 O 3.929845 5.233927 4.655953 3.185096 2.508029 23 O 3.029454 4.656200 5.233787 4.622833 3.424120 11 12 13 14 15 11 H 0.000000 12 H 2.487479 0.000000 13 H 1.748708 2.574156 0.000000 14 H 2.909398 4.217975 2.283789 0.000000 15 C 2.833374 4.285566 4.435223 4.435292 0.000000 16 C 3.328275 3.766569 4.284947 3.897008 2.263228 17 C 2.791001 2.719440 3.897385 4.284958 2.263149 18 H 2.351433 4.368181 3.938023 3.938225 1.098659 19 H 4.336011 4.480119 5.091406 4.447390 3.208983 20 H 3.526218 2.630943 4.447314 5.090980 3.209086 21 H 3.809978 5.194821 5.475379 5.475482 1.098001 22 O 3.424002 4.623363 4.672263 4.072633 1.424511 23 O 2.507782 3.185795 4.072674 4.672267 1.424542 16 17 18 19 20 16 C 0.000000 17 C 1.389217 0.000000 18 H 2.942650 2.942620 0.000000 19 H 1.077282 2.212677 3.937729 0.000000 20 H 2.212811 1.077260 3.937707 2.689086 0.000000 21 H 3.065417 3.065275 1.800054 3.850205 3.850372 22 O 1.392965 2.264882 2.073921 2.081980 3.241797 23 O 2.264950 1.392870 2.073908 3.241653 2.081996 21 22 23 21 H 0.000000 22 O 2.072171 0.000000 23 O 2.072166 2.295988 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 2.109685 0.703447 -0.727014 2 6 0 2.109446 -0.704309 -0.726610 3 6 0 1.193620 -1.364508 0.078495 4 6 0 0.792533 -0.778592 1.416949 5 6 0 0.792659 0.779566 1.416469 6 6 0 1.194362 1.364544 0.077833 7 1 0 2.649382 1.243638 -1.502462 8 1 0 2.648953 -1.245143 -1.501735 9 1 0 1.088079 -2.444702 -0.011597 10 1 0 -0.180727 -1.182833 1.716197 11 1 0 -0.180661 1.184166 1.715071 12 1 0 1.089026 2.444685 -0.013089 13 1 0 1.507979 1.142551 2.167555 14 1 0 1.508130 -1.141238 2.167925 15 6 0 -2.404469 0.000247 0.418527 16 6 0 -0.758450 -0.694920 -0.970560 17 6 0 -0.758576 0.694297 -0.971140 18 1 0 -2.200930 0.000652 1.498168 19 1 0 -0.506480 -1.345060 -1.791757 20 1 0 -0.506042 1.344025 -1.792461 21 1 0 -3.487778 0.000260 0.239511 22 8 0 -1.815918 -1.147971 -0.185157 23 8 0 -1.815806 1.148017 -0.185972 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100542 1.0126932 0.9486272 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 650.5225968816 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 0.000203 -0.000191 0.000047 Ang= 0.03 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) = -500.488668959 A.U. after 8 cycles NFock= 8 Conv=0.10D-07 -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 0.000013095 -0.000013196 -0.000006415 2 6 -0.000009494 0.000009825 -0.000001096 3 6 0.000001396 0.000012660 0.000001689 4 6 0.000006589 -0.000006903 0.000007556 5 6 0.000007203 0.000004903 0.000016430 6 6 -0.000026217 -0.000005568 -0.000005674 7 1 0.000000401 -0.000001246 -0.000000460 8 1 -0.000000566 0.000000485 -0.000001519 9 1 -0.000001252 0.000000361 -0.000006300 10 1 -0.000011386 -0.000005624 -0.000008010 11 1 -0.000007351 0.000004979 -0.000010587 12 1 0.000006386 0.000001070 -0.000001617 13 1 -0.000003703 -0.000001644 0.000000749 14 1 -0.000003223 0.000001071 0.000001664 15 6 0.000045088 -0.000001355 -0.000039793 16 6 -0.000017489 -0.000028906 0.000008049 17 6 0.000022925 0.000031953 0.000021448 18 1 0.000010452 0.000000053 -0.000003895 19 1 0.000002230 -0.000002063 0.000002702 20 1 -0.000007617 0.000002000 -0.000005938 21 1 0.000001123 -0.000001505 -0.000003405 22 8 -0.000010043 0.000051556 0.000018698 23 8 -0.000018547 -0.000052906 0.000015726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052906 RMS 0.000015278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045281 RMS 0.000006266 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 --- -0.03930 0.00054 0.00117 0.00209 0.00369 Eigenvalues --- 0.00514 0.01368 0.01412 0.01474 0.01492 Eigenvalues --- 0.01796 0.01977 0.02290 0.02353 0.02509 Eigenvalues --- 0.02901 0.03107 0.03312 0.03319 0.03726 Eigenvalues --- 0.04110 0.04285 0.04725 0.04996 0.05274 Eigenvalues --- 0.05287 0.05447 0.05465 0.06153 0.06462 Eigenvalues --- 0.08225 0.08330 0.08875 0.09337 0.11184 Eigenvalues --- 0.11770 0.12150 0.12714 0.15478 0.16202 Eigenvalues --- 0.16906 0.18893 0.23009 0.23905 0.25517 Eigenvalues --- 0.26021 0.27564 0.28224 0.29802 0.30384 Eigenvalues --- 0.30980 0.32065 0.33288 0.33982 0.35163 Eigenvalues --- 0.35184 0.36041 0.36145 0.38802 0.38924 Eigenvalues --- 0.40704 0.40976 0.43197 Eigenvectors required to have negative eigenvalues: R8 R16 D89 D91 D95 1 -0.56672 -0.56342 -0.17227 0.17092 0.14901 D98 R23 D87 D85 D11 1 -0.14773 0.13151 -0.11641 0.11479 -0.10632 RFO step: Lambda0=1.121156929D-08 Lambda=-1.12681436D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00040488 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66027 -0.00001 0.00000 0.00000 0.00000 2.66027 R2 2.62028 0.00001 0.00000 0.00012 0.00012 2.62041 R3 2.05659 0.00000 0.00000 -0.00001 -0.00001 2.05658 R4 2.62039 0.00000 0.00000 -0.00019 -0.00019 2.62019 R5 2.05658 0.00000 0.00000 0.00002 0.00002 2.05660 R6 2.86319 0.00000 0.00000 -0.00010 -0.00010 2.86308 R7 2.05804 0.00000 0.00000 -0.00001 -0.00001 2.05804 R8 4.37480 -0.00001 0.00000 0.00281 0.00281 4.37761 R9 2.94449 0.00000 0.00000 0.00004 0.00004 2.94453 R10 2.07026 0.00000 0.00000 0.00005 0.00005 2.07031 R11 2.07660 0.00000 0.00000 0.00001 0.00001 2.07661 R12 2.86311 0.00000 0.00000 0.00013 0.00013 2.86324 R13 2.07028 0.00000 0.00000 -0.00001 -0.00001 2.07027 R14 2.07661 0.00000 0.00000 -0.00003 -0.00003 2.07658 R15 2.05804 0.00000 0.00000 0.00001 0.00001 2.05805 R16 4.37648 -0.00001 0.00000 -0.00236 -0.00236 4.37412 R17 4.44363 -0.00001 0.00000 -0.00145 -0.00145 4.44218 R18 4.44356 0.00000 0.00000 -0.00119 -0.00119 4.44238 R19 2.07616 0.00000 0.00000 0.00000 0.00000 2.07617 R20 2.07492 0.00000 0.00000 0.00000 0.00000 2.07493 R21 2.69194 -0.00005 0.00000 -0.00008 -0.00008 2.69185 R22 2.69199 -0.00004 0.00000 -0.00027 -0.00027 2.69173 R23 2.62524 0.00000 0.00000 0.00000 0.00000 2.62524 R24 2.03577 0.00000 0.00000 -0.00006 -0.00006 2.03570 R25 2.63232 -0.00002 0.00000 -0.00032 -0.00032 2.63201 R26 2.03573 0.00000 0.00000 0.00006 0.00006 2.03579 R27 2.63214 -0.00001 0.00000 0.00024 0.00024 2.63238 A1 2.06746 0.00000 0.00000 -0.00018 -0.00018 2.06728 A2 2.09053 0.00000 0.00000 0.00003 0.00003 2.09056 A3 2.09936 0.00000 0.00000 0.00008 0.00008 2.09944 A4 2.06734 0.00000 0.00000 0.00020 0.00020 2.06754 A5 2.09055 0.00000 0.00000 -0.00003 -0.00003 2.09052 A6 2.09942 0.00000 0.00000 -0.00009 -0.00009 2.09933 A7 2.09859 0.00000 0.00000 0.00036 0.00036 2.09895 A8 2.08083 0.00000 0.00000 0.00006 0.00006 2.08088 A9 1.72753 0.00000 0.00000 -0.00054 -0.00054 1.72699 A10 2.01638 0.00000 0.00000 0.00014 0.00014 2.01652 A11 1.63608 0.00000 0.00000 -0.00068 -0.00068 1.63540 A12 1.73927 0.00000 0.00000 -0.00003 -0.00003 1.73924 A13 1.96754 0.00000 0.00000 -0.00004 -0.00004 1.96749 A14 1.91111 -0.00001 0.00000 -0.00009 -0.00009 1.91102 A15 1.87937 0.00000 0.00000 0.00016 0.00016 1.87953 A16 1.94889 0.00000 0.00000 0.00004 0.00004 1.94893 A17 1.90728 0.00000 0.00000 -0.00001 -0.00001 1.90727 A18 1.84427 0.00000 0.00000 -0.00005 -0.00005 1.84422 A19 1.96752 0.00000 0.00000 0.00003 0.00003 1.96754 A20 1.94890 0.00000 0.00000 0.00000 0.00000 1.94890 A21 1.90727 0.00000 0.00000 0.00002 0.00002 1.90729 A22 1.91111 -0.00001 0.00000 -0.00007 -0.00007 1.91104 A23 1.87944 0.00000 0.00000 -0.00006 -0.00006 1.87938 A24 1.84423 0.00000 0.00000 0.00008 0.00008 1.84431 A25 2.09877 0.00000 0.00000 -0.00019 -0.00019 2.09858 A26 2.08089 0.00000 0.00000 -0.00013 -0.00013 2.08076 A27 1.72720 0.00000 0.00000 0.00049 0.00049 1.72769 A28 2.01646 0.00000 0.00000 -0.00011 -0.00011 2.01635 A29 1.63571 0.00000 0.00000 0.00047 0.00047 1.63618 A30 1.73925 0.00000 0.00000 0.00001 0.00001 1.73926 A31 2.15580 -0.00001 0.00000 0.00013 0.00013 2.15592 A32 2.15590 -0.00001 0.00000 -0.00024 -0.00024 2.15567 A33 1.92090 0.00000 0.00000 0.00000 0.00000 1.92090 A34 1.91793 0.00000 0.00000 -0.00010 -0.00010 1.91783 A35 1.91787 0.00000 0.00000 0.00007 0.00007 1.91794 A36 1.91617 0.00000 0.00000 -0.00006 -0.00006 1.91610 A37 1.91613 0.00000 0.00000 0.00007 0.00007 1.91620 A38 1.87431 0.00001 0.00000 0.00002 0.00002 1.87433 A39 1.86450 0.00000 0.00000 -0.00059 -0.00059 1.86391 A40 1.54445 0.00000 0.00000 -0.00088 -0.00088 1.54357 A41 1.86560 0.00001 0.00000 -0.00015 -0.00015 1.86545 A42 2.21831 0.00000 0.00000 0.00051 0.00051 2.21882 A43 1.90224 -0.00001 0.00000 0.00023 0.00023 1.90247 A44 1.99444 0.00000 0.00000 0.00028 0.00028 1.99472 A45 1.86413 0.00000 0.00000 0.00056 0.00056 1.86469 A46 1.54389 0.00000 0.00000 0.00083 0.00083 1.54472 A47 1.86551 0.00001 0.00000 0.00013 0.00013 1.86564 A48 2.21859 0.00000 0.00000 -0.00036 -0.00036 2.21823 A49 1.90242 -0.00001 0.00000 -0.00032 -0.00032 1.90210 A50 1.99462 0.00000 0.00000 -0.00027 -0.00027 1.99434 A51 1.05484 0.00001 0.00000 0.00038 0.00038 1.05522 A52 1.82357 0.00000 0.00000 0.00002 0.00002 1.82360 A53 1.82348 0.00000 0.00000 0.00031 0.00031 1.82379 A54 1.86548 0.00000 0.00000 -0.00004 -0.00004 1.86543 A55 1.86544 0.00001 0.00000 0.00006 0.00006 1.86550 D1 0.00023 0.00000 0.00000 -0.00069 -0.00069 -0.00047 D2 2.90015 0.00000 0.00000 -0.00034 -0.00034 2.89981 D3 -2.89993 0.00000 0.00000 -0.00036 -0.00036 -2.90028 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.60083 0.00000 0.00000 0.00066 0.00066 0.60149 D6 -2.99617 0.00000 0.00000 -0.00044 -0.00044 -2.99661 D7 -1.13875 0.00000 0.00000 -0.00016 -0.00016 -1.13891 D8 -2.78346 0.00000 0.00000 0.00031 0.00031 -2.78315 D9 -0.09728 0.00000 0.00000 -0.00079 -0.00079 -0.09807 D10 1.76014 0.00000 0.00000 -0.00051 -0.00051 1.75964 D11 -0.60135 0.00000 0.00000 0.00095 0.00095 -0.60040 D12 2.99646 0.00000 0.00000 -0.00045 -0.00045 2.99601 D13 1.13883 0.00000 0.00000 -0.00010 -0.00010 1.13874 D14 2.78317 0.00000 0.00000 0.00059 0.00059 2.78376 D15 0.09780 0.00000 0.00000 -0.00082 -0.00082 0.09698 D16 -1.75983 0.00000 0.00000 -0.00046 -0.00046 -1.76029 D17 0.56974 0.00000 0.00000 -0.00128 -0.00128 0.56846 D18 2.75061 0.00000 0.00000 -0.00132 -0.00132 2.74929 D19 -1.53539 0.00000 0.00000 -0.00134 -0.00134 -1.53674 D20 -3.01203 0.00000 0.00000 0.00006 0.00006 -3.01197 D21 -0.83115 0.00000 0.00000 0.00001 0.00001 -0.83114 D22 1.16603 0.00000 0.00000 -0.00001 -0.00001 1.16602 D23 -1.22204 0.00000 0.00000 -0.00030 -0.00030 -1.22234 D24 0.95884 0.00000 0.00000 -0.00034 -0.00034 0.95849 D25 2.95602 0.00000 0.00000 -0.00036 -0.00036 2.95565 D26 -0.98655 0.00000 0.00000 0.00011 0.00011 -0.98644 D27 1.25610 0.00000 0.00000 0.00021 0.00021 1.25631 D28 -3.02090 0.00000 0.00000 0.00021 0.00021 -3.02069 D29 1.13262 0.00000 0.00000 0.00023 0.00023 1.13286 D30 -2.90791 0.00001 0.00000 0.00034 0.00034 -2.90758 D31 -0.90173 0.00001 0.00000 0.00033 0.00033 -0.90140 D32 -3.11387 0.00000 0.00000 0.00022 0.00022 -3.11365 D33 -0.87122 0.00000 0.00000 0.00032 0.00032 -0.87090 D34 1.13496 0.00001 0.00000 0.00032 0.00032 1.13528 D35 -0.00039 0.00000 0.00000 0.00123 0.00123 0.00083 D36 2.15972 -0.00001 0.00000 0.00115 0.00115 2.16087 D37 -2.08953 0.00000 0.00000 0.00127 0.00127 -2.08827 D38 -2.16052 0.00001 0.00000 0.00134 0.00134 -2.15918 D39 -0.00041 0.00000 0.00000 0.00127 0.00127 0.00087 D40 2.03353 0.00000 0.00000 0.00138 0.00138 2.03491 D41 2.08868 0.00000 0.00000 0.00139 0.00139 2.09007 D42 -2.03439 0.00000 0.00000 0.00132 0.00132 -2.03308 D43 -0.00046 0.00000 0.00000 0.00143 0.00143 0.00097 D44 -1.77041 0.00000 0.00000 -0.00129 -0.00129 -1.77170 D45 0.42123 0.00000 0.00000 -0.00139 -0.00139 0.41985 D46 2.49313 0.00000 0.00000 -0.00141 -0.00141 2.49172 D47 -0.56900 0.00000 0.00000 -0.00099 -0.00099 -0.57000 D48 3.01198 0.00000 0.00000 0.00007 0.00007 3.01205 D49 1.22218 0.00000 0.00000 -0.00016 -0.00016 1.22202 D50 -2.74988 0.00000 0.00000 -0.00096 -0.00096 -2.75084 D51 0.83111 0.00000 0.00000 0.00010 0.00010 0.83121 D52 -0.95869 0.00000 0.00000 -0.00013 -0.00013 -0.95882 D53 1.53614 0.00000 0.00000 -0.00099 -0.00099 1.53516 D54 -1.16606 0.00000 0.00000 0.00008 0.00008 -1.16598 D55 -2.95585 0.00000 0.00000 -0.00015 -0.00015 -2.95601 D56 -0.42061 0.00000 0.00000 -0.00053 -0.00053 -0.42114 D57 1.77100 0.00000 0.00000 -0.00055 -0.00055 1.77045 D58 -2.49248 0.00000 0.00000 -0.00061 -0.00061 -2.49308 D59 0.98646 0.00000 0.00000 0.00013 0.00013 0.98659 D60 -1.25620 0.00000 0.00000 0.00009 0.00009 -1.25612 D61 3.02080 -0.00001 0.00000 0.00009 0.00009 3.02089 D62 -1.13275 0.00000 0.00000 0.00013 0.00013 -1.13261 D63 2.90777 0.00000 0.00000 0.00009 0.00009 2.90786 D64 0.90159 -0.00001 0.00000 0.00010 0.00010 0.90169 D65 3.11375 0.00000 0.00000 0.00014 0.00014 3.11389 D66 0.87108 0.00000 0.00000 0.00010 0.00010 0.87118 D67 -1.13510 -0.00001 0.00000 0.00010 0.00010 -1.13500 D68 -0.45514 0.00000 0.00000 0.00084 0.00084 -0.45430 D69 1.26657 0.00000 0.00000 0.00126 0.00126 1.26783 D70 0.45486 0.00000 0.00000 0.00001 0.00001 0.45487 D71 -1.26701 0.00000 0.00000 0.00008 0.00008 -1.26693 D72 2.59499 0.00000 0.00000 -0.00034 -0.00034 2.59465 D73 -2.59491 0.00000 0.00000 0.00011 0.00011 -2.59480 D74 0.48275 0.00000 0.00000 -0.00019 -0.00019 0.48256 D75 1.57603 0.00001 0.00000 0.00026 0.00026 1.57628 D76 -1.57604 -0.00001 0.00000 -0.00020 -0.00020 -1.57624 D77 -0.48276 0.00000 0.00000 0.00025 0.00025 -0.48252 D78 -1.92786 0.00000 0.00000 0.00003 0.00003 -1.92783 D79 2.24024 0.00000 0.00000 0.00013 0.00013 2.24037 D80 0.15773 0.00000 0.00000 0.00007 0.00007 0.15780 D81 1.92804 0.00000 0.00000 -0.00057 -0.00057 1.92747 D82 -2.24012 0.00000 0.00000 -0.00048 -0.00048 -2.24060 D83 -0.15759 0.00000 0.00000 -0.00050 -0.00050 -0.15810 D84 0.00002 0.00000 0.00000 -0.00006 -0.00006 -0.00004 D85 1.76537 0.00000 0.00000 0.00135 0.00135 1.76672 D86 -2.00964 -0.00001 0.00000 -0.00034 -0.00034 -2.00998 D87 -1.76624 0.00000 0.00000 0.00137 0.00137 -1.76487 D88 -0.00090 0.00001 0.00000 0.00278 0.00278 0.00188 D89 2.50727 0.00000 0.00000 0.00109 0.00109 2.50837 D90 2.00990 0.00000 0.00000 -0.00043 -0.00043 2.00947 D91 -2.50794 0.00001 0.00000 0.00098 0.00098 -2.50696 D92 0.00023 0.00000 0.00000 -0.00071 -0.00071 -0.00048 D93 1.91050 0.00000 0.00000 -0.00026 -0.00026 1.91024 D94 -0.09866 0.00000 0.00000 0.00039 0.00039 -0.09827 D95 -2.69496 0.00000 0.00000 -0.00125 -0.00125 -2.69621 D96 -1.91048 0.00000 0.00000 0.00018 0.00018 -1.91030 D97 0.09829 0.00000 0.00000 0.00074 0.00074 0.09903 D98 2.69560 -0.00001 0.00000 -0.00074 -0.00074 2.69486 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001663 0.001800 YES RMS Displacement 0.000405 0.001200 YES Predicted change in Energy=-5.073489D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4078 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3866 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3866 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0883 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5151 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0891 -DE/DX = 0.0 ! ! R8 R(3,16) 2.315 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5582 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0955 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0989 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5151 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0955 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0989 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0891 -DE/DX = 0.0 ! ! R16 R(6,17) 2.3159 -DE/DX = 0.0 ! ! R17 R(10,18) 2.3515 -DE/DX = 0.0 ! ! R18 R(11,18) 2.3514 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0987 -DE/DX = 0.0 ! ! R20 R(15,21) 1.098 -DE/DX = 0.0 ! ! R21 R(15,22) 1.4245 -DE/DX = 0.0 ! ! R22 R(15,23) 1.4245 -DE/DX = 0.0 ! ! R23 R(16,17) 1.3892 -DE/DX = 0.0 ! ! R24 R(16,19) 1.0773 -DE/DX = 0.0 ! ! R25 R(16,22) 1.393 -DE/DX = 0.0 ! ! R26 R(17,20) 1.0773 -DE/DX = 0.0 ! ! R27 R(17,23) 1.3929 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.457 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7786 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.2845 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.4499 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.7797 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.2876 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.2403 -DE/DX = 0.0 ! ! A8 A(2,3,9) 119.2227 -DE/DX = 0.0 ! ! A9 A(2,3,16) 98.9804 -DE/DX = 0.0 ! ! A10 A(4,3,9) 115.5298 -DE/DX = 0.0 ! ! A11 A(4,3,16) 93.7407 -DE/DX = 0.0 ! ! A12 A(9,3,16) 99.6526 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.7316 -DE/DX = 0.0 ! ! A14 A(3,4,10) 109.4986 -DE/DX = 0.0 ! ! A15 A(3,4,14) 107.68 -DE/DX = 0.0 ! ! A16 A(5,4,10) 111.663 -DE/DX = 0.0 ! ! A17 A(5,4,14) 109.2791 -DE/DX = 0.0 ! ! A18 A(10,4,14) 105.6689 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.7303 -DE/DX = 0.0 ! ! A20 A(4,5,11) 111.6637 -DE/DX = 0.0 ! ! A21 A(4,5,13) 109.2785 -DE/DX = 0.0 ! ! A22 A(6,5,11) 109.4983 -DE/DX = 0.0 ! ! A23 A(6,5,13) 107.6838 -DE/DX = 0.0 ! ! A24 A(11,5,13) 105.6665 -DE/DX = 0.0 ! ! A25 A(1,6,5) 120.2506 -DE/DX = 0.0 ! ! A26 A(1,6,12) 119.2261 -DE/DX = 0.0 ! ! A27 A(1,6,17) 98.9613 -DE/DX = 0.0 ! ! A28 A(5,6,12) 115.5345 -DE/DX = 0.0 ! ! A29 A(5,6,17) 93.7193 -DE/DX = 0.0 ! ! A30 A(12,6,17) 99.6518 -DE/DX = 0.0 ! ! A31 A(4,10,18) 123.518 -DE/DX = 0.0 ! ! A32 A(5,11,18) 123.5242 -DE/DX = 0.0 ! ! A33 A(18,15,21) 110.0596 -DE/DX = 0.0 ! ! A34 A(18,15,22) 109.8892 -DE/DX = 0.0 ! ! A35 A(18,15,23) 109.886 -DE/DX = 0.0 ! ! A36 A(21,15,22) 109.7884 -DE/DX = 0.0 ! ! A37 A(21,15,23) 109.7859 -DE/DX = 0.0 ! ! A38 A(22,15,23) 107.3902 -DE/DX = 0.0 ! ! A39 A(3,16,17) 106.8279 -DE/DX = 0.0 ! ! A40 A(3,16,19) 88.4903 -DE/DX = 0.0 ! ! A41 A(3,16,22) 106.891 -DE/DX = 0.0 ! ! A42 A(17,16,19) 127.0996 -DE/DX = 0.0 ! ! A43 A(17,16,22) 108.9903 -DE/DX = 0.0 ! ! A44 A(19,16,22) 114.2728 -DE/DX = 0.0 ! ! A45 A(6,17,16) 106.8066 -DE/DX = 0.0 ! ! A46 A(6,17,20) 88.4584 -DE/DX = 0.0 ! ! A47 A(6,17,23) 106.8858 -DE/DX = 0.0 ! ! A48 A(16,17,20) 127.1158 -DE/DX = 0.0 ! ! A49 A(16,17,23) 109.0006 -DE/DX = 0.0 ! ! A50 A(20,17,23) 114.283 -DE/DX = 0.0 ! ! A51 A(10,18,11) 60.438 -DE/DX = 0.0 ! ! A52 A(10,18,15) 104.483 -DE/DX = 0.0 ! ! A53 A(11,18,15) 104.4776 -DE/DX = 0.0 ! ! A54 A(15,22,16) 106.884 -DE/DX = 0.0 ! ! A55 A(15,23,17) 106.8821 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0129 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 166.1666 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -166.1536 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0001 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 34.4252 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -171.6679 -DE/DX = 0.0 ! ! D7 D(2,1,6,17) -65.2456 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) -159.4805 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) -5.5737 -DE/DX = 0.0 ! ! D10 D(7,1,6,17) 100.8487 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -34.455 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 171.6846 -DE/DX = 0.0 ! ! D13 D(1,2,3,16) 65.2503 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 159.4639 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) 5.6035 -DE/DX = 0.0 ! ! D16 D(8,2,3,16) -100.8307 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 32.6434 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 157.5984 -DE/DX = 0.0 ! ! D19 D(2,3,4,14) -87.9716 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) -172.5765 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) -47.6214 -DE/DX = 0.0 ! ! D22 D(9,3,4,14) 66.8086 -DE/DX = 0.0 ! ! D23 D(16,3,4,5) -70.0177 -DE/DX = 0.0 ! ! D24 D(16,3,4,10) 54.9373 -DE/DX = 0.0 ! ! D25 D(16,3,4,14) 169.3673 -DE/DX = 0.0 ! ! D26 D(2,3,16,17) -56.5249 -DE/DX = 0.0 ! ! D27 D(2,3,16,19) 71.9694 -DE/DX = 0.0 ! ! D28 D(2,3,16,22) -173.0848 -DE/DX = 0.0 ! ! D29 D(4,3,16,17) 64.8946 -DE/DX = 0.0 ! ! D30 D(4,3,16,19) -166.6112 -DE/DX = 0.0 ! ! D31 D(4,3,16,22) -51.6653 -DE/DX = 0.0 ! ! D32 D(9,3,16,17) -178.4115 -DE/DX = 0.0 ! ! D33 D(9,3,16,19) -49.9173 -DE/DX = 0.0 ! ! D34 D(9,3,16,22) 65.0286 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) -0.0226 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 123.7429 -DE/DX = 0.0 ! ! D37 D(3,4,5,13) -119.7213 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -123.7888 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) -0.0234 -DE/DX = 0.0 ! ! D40 D(10,4,5,13) 116.5125 -DE/DX = 0.0 ! ! D41 D(14,4,5,6) 119.6725 -DE/DX = 0.0 ! ! D42 D(14,4,5,11) -116.5621 -DE/DX = 0.0 ! ! D43 D(14,4,5,13) -0.0262 -DE/DX = 0.0 ! ! D44 D(3,4,10,18) -101.4369 -DE/DX = 0.0 ! ! D45 D(5,4,10,18) 24.1348 -DE/DX = 0.0 ! ! D46 D(14,4,10,18) 142.8456 -DE/DX = 0.0 ! ! D47 D(4,5,6,1) -32.6016 -DE/DX = 0.0 ! ! D48 D(4,5,6,12) 172.5738 -DE/DX = 0.0 ! ! D49 D(4,5,6,17) 70.026 -DE/DX = 0.0 ! ! D50 D(11,5,6,1) -157.5564 -DE/DX = 0.0 ! ! D51 D(11,5,6,12) 47.619 -DE/DX = 0.0 ! ! D52 D(11,5,6,17) -54.9288 -DE/DX = 0.0 ! ! D53 D(13,5,6,1) 88.0145 -DE/DX = 0.0 ! ! D54 D(13,5,6,12) -66.8101 -DE/DX = 0.0 ! ! D55 D(13,5,6,17) -169.358 -DE/DX = 0.0 ! ! D56 D(4,5,11,18) -24.0994 -DE/DX = 0.0 ! ! D57 D(6,5,11,18) 101.4709 -DE/DX = 0.0 ! ! D58 D(13,5,11,18) -142.8084 -DE/DX = 0.0 ! ! D59 D(1,6,17,16) 56.5203 -DE/DX = 0.0 ! ! D60 D(1,6,17,20) -71.9752 -DE/DX = 0.0 ! ! D61 D(1,6,17,23) 173.0791 -DE/DX = 0.0 ! ! D62 D(5,6,17,16) -64.9016 -DE/DX = 0.0 ! ! D63 D(5,6,17,20) 166.603 -DE/DX = 0.0 ! ! D64 D(5,6,17,23) 51.6572 -DE/DX = 0.0 ! ! D65 D(12,6,17,16) 178.4046 -DE/DX = 0.0 ! ! D66 D(12,6,17,20) 49.9092 -DE/DX = 0.0 ! ! D67 D(12,6,17,23) -65.0366 -DE/DX = 0.0 ! ! D68 D(4,10,18,11) -26.0774 -DE/DX = 0.0 ! ! D69 D(4,10,18,15) 72.5693 -DE/DX = 0.0 ! ! D70 D(5,11,18,10) 26.0617 -DE/DX = 0.0 ! ! D71 D(5,11,18,15) -72.5941 -DE/DX = 0.0 ! ! D72 D(21,15,18,10) 148.6822 -DE/DX = 0.0 ! ! D73 D(21,15,18,11) -148.6776 -DE/DX = 0.0 ! ! D74 D(22,15,18,10) 27.6595 -DE/DX = 0.0 ! ! D75 D(22,15,18,11) 90.2997 -DE/DX = 0.0 ! ! D76 D(23,15,18,10) -90.3004 -DE/DX = 0.0 ! ! D77 D(23,15,18,11) -27.6602 -DE/DX = 0.0 ! ! D78 D(18,15,22,16) -110.4582 -DE/DX = 0.0 ! ! D79 D(21,15,22,16) 128.3562 -DE/DX = 0.0 ! ! D80 D(23,15,22,16) 9.0375 -DE/DX = 0.0 ! ! D81 D(18,15,23,17) 110.4684 -DE/DX = 0.0 ! ! D82 D(21,15,23,17) -128.3497 -DE/DX = 0.0 ! ! D83 D(22,15,23,17) -9.0294 -DE/DX = 0.0 ! ! D84 D(3,16,17,6) 0.0012 -DE/DX = 0.0 ! ! D85 D(3,16,17,20) 101.148 -DE/DX = 0.0 ! ! D86 D(3,16,17,23) -115.1442 -DE/DX = 0.0 ! ! D87 D(19,16,17,6) -101.1984 -DE/DX = 0.0 ! ! D88 D(19,16,17,20) -0.0516 -DE/DX = 0.0 ! ! D89 D(19,16,17,23) 143.6563 -DE/DX = 0.0 ! ! D90 D(22,16,17,6) 115.1586 -DE/DX = 0.0 ! ! D91 D(22,16,17,20) -143.6946 -DE/DX = 0.0 ! ! D92 D(22,16,17,23) 0.0133 -DE/DX = 0.0 ! ! D93 D(3,16,22,15) 109.4638 -DE/DX = 0.0 ! ! D94 D(17,16,22,15) -5.6529 -DE/DX = 0.0 ! ! D95 D(19,16,22,15) -154.4096 -DE/DX = 0.0 ! ! D96 D(6,17,23,15) -109.4625 -DE/DX = 0.0 ! ! D97 D(16,17,23,15) 5.6317 -DE/DX = 0.0 ! ! D98 D(20,17,23,15) 154.4465 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.118349 0.704204 -0.656931 2 6 0 2.118358 -0.703552 -0.657373 3 6 0 1.175936 -1.364386 0.115888 4 6 0 0.729679 -0.779340 1.440353 5 6 0 0.729533 0.778818 1.440803 6 6 0 1.176194 1.364666 0.116875 7 1 0 2.683877 1.244950 -1.413352 8 1 0 2.683884 -1.243832 -1.414120 9 1 0 1.073703 -2.444543 0.021634 10 1 0 -0.253074 -1.183922 1.706255 11 1 0 -0.253409 1.183077 1.706540 12 1 0 1.073795 2.444844 0.023083 13 1 0 1.418961 1.141470 2.215880 14 1 0 1.419523 -1.142319 2.214896 15 6 0 -2.431852 -0.000429 0.334786 16 6 0 -0.739643 -0.694490 -0.998221 17 6 0 -0.740006 0.694727 -0.997979 18 1 0 -2.264963 -0.000639 1.420696 19 1 0 -0.459910 -1.344095 -1.810809 20 1 0 -0.459946 1.344991 -1.809898 21 1 0 -3.508483 -0.000487 0.119215 22 8 0 -1.822998 -1.148187 -0.249320 23 8 0 -1.823284 1.147801 -0.248766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407756 0.000000 3 C 2.400928 1.386648 0.000000 4 C 2.920258 2.516868 1.515133 0.000000 5 C 2.516916 2.920377 2.558905 1.558158 0.000000 6 C 1.386594 2.400971 2.729052 2.558853 1.515094 7 H 1.088301 2.165174 3.379511 4.007526 3.490407 8 H 2.165181 1.088296 2.151597 3.490370 4.007641 9 H 3.386199 2.140888 1.089070 2.214501 3.538721 10 H 3.843607 3.382482 2.145671 1.095534 2.210957 11 H 3.382389 3.843532 3.326074 2.210973 1.095544 12 H 2.140874 3.386227 3.811729 3.538705 2.214518 13 H 2.988877 3.485519 3.278466 2.183132 1.098896 14 H 3.485025 2.988447 2.124731 1.098888 2.183134 15 C 4.710025 4.709901 3.863214 3.438642 3.438728 16 C 3.200147 2.878268 2.315047 2.848289 3.205925 17 C 2.878645 3.200225 3.025141 3.205980 2.848556 18 H 4.901710 4.901628 3.924552 3.094292 3.094344 19 H 3.489180 2.896234 2.527561 3.507723 4.061344 20 H 2.896126 3.488910 3.704792 4.061049 3.507488 21 H 5.723656 5.723524 4.878935 4.507110 4.507183 22 O 4.373982 3.987291 3.028815 3.083375 3.617358 23 O 3.987462 4.373901 3.929297 3.617266 3.083451 6 7 8 9 10 6 C 0.000000 7 H 2.151519 0.000000 8 H 3.379547 2.488782 0.000000 9 H 3.811777 4.273663 2.468963 0.000000 10 H 3.326294 4.925144 4.285564 2.487459 0.000000 11 H 2.145641 4.285464 4.925049 4.214234 2.366999 12 H 1.089067 2.468898 4.273672 4.889387 4.214450 13 H 2.124752 3.844742 4.524002 4.218223 2.909101 14 H 3.278090 4.523475 3.844304 2.574059 1.748722 15 C 3.863801 5.547759 5.547565 4.284936 2.833488 16 C 3.025557 3.956545 3.492175 2.718642 2.791144 17 C 2.315932 3.492600 3.956540 3.766187 3.328558 18 H 3.924992 5.837322 5.837191 4.367692 2.351467 19 H 3.705427 4.092007 3.170308 2.630742 3.526780 20 H 2.527805 3.170312 4.091737 4.479637 4.336072 21 H 4.879534 6.499631 6.499419 5.194166 3.810105 22 O 3.929845 5.233927 4.655953 3.185096 2.508029 23 O 3.029454 4.656200 5.233787 4.622833 3.424120 11 12 13 14 15 11 H 0.000000 12 H 2.487479 0.000000 13 H 1.748708 2.574156 0.000000 14 H 2.909398 4.217975 2.283789 0.000000 15 C 2.833374 4.285566 4.435223 4.435292 0.000000 16 C 3.328275 3.766569 4.284947 3.897008 2.263228 17 C 2.791001 2.719440 3.897385 4.284958 2.263149 18 H 2.351433 4.368181 3.938023 3.938225 1.098659 19 H 4.336011 4.480119 5.091406 4.447390 3.208983 20 H 3.526218 2.630943 4.447314 5.090980 3.209086 21 H 3.809978 5.194821 5.475379 5.475482 1.098001 22 O 3.424002 4.623363 4.672263 4.072633 1.424511 23 O 2.507782 3.185795 4.072674 4.672267 1.424542 16 17 18 19 20 16 C 0.000000 17 C 1.389217 0.000000 18 H 2.942650 2.942620 0.000000 19 H 1.077282 2.212677 3.937729 0.000000 20 H 2.212811 1.077260 3.937707 2.689086 0.000000 21 H 3.065417 3.065275 1.800054 3.850205 3.850372 22 O 1.392965 2.264882 2.073921 2.081980 3.241797 23 O 2.264950 1.392870 2.073908 3.241653 2.081996 21 22 23 21 H 0.000000 22 O 2.072171 0.000000 23 O 2.072166 2.295988 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 2.109685 0.703447 -0.727014 2 6 0 2.109446 -0.704309 -0.726610 3 6 0 1.193620 -1.364508 0.078495 4 6 0 0.792533 -0.778592 1.416949 5 6 0 0.792659 0.779566 1.416469 6 6 0 1.194362 1.364544 0.077833 7 1 0 2.649382 1.243638 -1.502462 8 1 0 2.648953 -1.245143 -1.501735 9 1 0 1.088079 -2.444702 -0.011597 10 1 0 -0.180727 -1.182833 1.716197 11 1 0 -0.180661 1.184166 1.715071 12 1 0 1.089026 2.444685 -0.013089 13 1 0 1.507979 1.142551 2.167555 14 1 0 1.508130 -1.141238 2.167925 15 6 0 -2.404469 0.000247 0.418527 16 6 0 -0.758450 -0.694920 -0.970560 17 6 0 -0.758576 0.694297 -0.971140 18 1 0 -2.200930 0.000652 1.498168 19 1 0 -0.506480 -1.345060 -1.791757 20 1 0 -0.506042 1.344025 -1.792461 21 1 0 -3.487778 0.000260 0.239511 22 8 0 -1.815918 -1.147971 -0.185157 23 8 0 -1.815806 1.148017 -0.185972 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100542 1.0126932 0.9486272 ********************************************************************** 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 -- -19.17685 -19.17682 -10.29231 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18644 -10.18641 -10.18036 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10713 -1.01317 -0.82908 -0.76590 Alpha occ. eigenvalues -- -0.73369 -0.72867 -0.64377 -0.61451 -0.60398 Alpha occ. eigenvalues -- -0.58467 -0.53236 -0.51151 -0.49417 -0.47020 Alpha occ. eigenvalues -- -0.44670 -0.44355 -0.44106 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38414 -0.37326 -0.35525 -0.34881 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28625 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00698 0.01018 0.08377 0.11232 0.11912 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16392 0.17145 0.17764 0.19270 0.19772 Alpha virt. eigenvalues -- 0.20300 0.22881 0.23611 0.24270 0.24913 Alpha virt. eigenvalues -- 0.30440 0.31361 0.32662 0.37011 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47794 0.49140 0.50827 0.52316 Alpha virt. eigenvalues -- 0.54651 0.54787 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60745 0.61336 0.61822 0.63632 0.66310 Alpha virt. eigenvalues -- 0.67864 0.71284 0.72295 0.74095 0.75192 Alpha virt. eigenvalues -- 0.77534 0.79576 0.79876 0.81066 0.82848 Alpha virt. eigenvalues -- 0.84199 0.85444 0.86452 0.88062 0.88447 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91380 0.93717 Alpha virt. eigenvalues -- 0.94028 0.95122 1.00797 1.01440 1.02297 Alpha virt. eigenvalues -- 1.02719 1.09205 1.09918 1.11414 1.14919 Alpha virt. eigenvalues -- 1.15181 1.18938 1.20406 1.25130 1.26444 Alpha virt. eigenvalues -- 1.36727 1.37043 1.39834 1.42716 1.43217 Alpha virt. eigenvalues -- 1.43861 1.47573 1.49205 1.52644 1.58530 Alpha virt. eigenvalues -- 1.63997 1.66107 1.72040 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77090 1.79420 1.86000 1.87774 1.88529 Alpha virt. eigenvalues -- 1.90843 1.93559 1.95824 1.97649 1.97828 Alpha virt. eigenvalues -- 1.98101 2.00055 2.01935 2.04153 2.08885 Alpha virt. eigenvalues -- 2.12026 2.14078 2.16027 2.23003 2.25489 Alpha virt. eigenvalues -- 2.26209 2.27979 2.29194 2.30952 2.31851 Alpha virt. eigenvalues -- 2.37118 2.40149 2.43436 2.44805 2.45142 Alpha virt. eigenvalues -- 2.48406 2.52227 2.54540 2.59887 2.62736 Alpha virt. eigenvalues -- 2.64516 2.67572 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76584 2.80385 2.86682 2.87987 2.94455 Alpha virt. eigenvalues -- 3.10579 3.13114 4.00618 4.10567 4.12768 Alpha virt. eigenvalues -- 4.25201 4.26811 4.36204 4.37021 4.44855 Alpha virt. eigenvalues -- 4.48938 4.64964 4.87450 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17685 -19.17682 -10.29231 -10.23860 -10.23802 1 1 C 1S 0.00002 0.00000 -0.00002 -0.00009 0.00004 2 2S 0.00011 -0.00002 -0.00007 -0.00010 0.00006 3 2PX -0.00001 0.00000 0.00002 0.00007 -0.00005 4 2PY 0.00000 -0.00001 0.00005 0.00001 0.00000 5 2PZ -0.00002 -0.00001 0.00001 0.00003 0.00001 6 3S -0.00112 0.00033 0.00019 0.00040 0.00110 7 3PX 0.00044 -0.00015 -0.00024 0.00002 -0.00054 8 3PY 0.00011 -0.00024 -0.00025 0.00017 -0.00035 9 3PZ -0.00025 0.00014 0.00019 -0.00007 0.00056 10 4XX 0.00001 0.00000 -0.00001 -0.00006 0.00003 11 4YY 0.00002 0.00000 -0.00003 -0.00006 0.00005 12 4ZZ 0.00004 0.00000 -0.00003 -0.00007 0.00004 13 4XY 0.00000 0.00001 0.00001 -0.00002 0.00001 14 4XZ 0.00002 0.00000 -0.00002 0.00000 0.00001 15 4YZ -0.00001 0.00000 0.00000 0.00006 -0.00006 16 2 C 1S -0.00001 0.00002 -0.00002 -0.00008 -0.00004 17 2S -0.00003 0.00011 -0.00007 -0.00010 -0.00006 18 2PX 0.00000 -0.00001 0.00002 0.00007 0.00005 19 2PY 0.00001 0.00001 -0.00005 -0.00001 0.00000 20 2PZ -0.00001 -0.00002 0.00001 0.00003 -0.00001 21 3S 0.00046 -0.00108 0.00019 0.00041 -0.00110 22 3PX -0.00020 0.00042 -0.00024 0.00002 0.00054 23 3PY 0.00025 -0.00008 0.00025 -0.00017 -0.00035 24 3PZ 0.00017 -0.00023 0.00019 -0.00006 -0.00056 25 4XX 0.00000 0.00001 -0.00001 -0.00006 -0.00003 26 4YY 0.00000 0.00002 -0.00003 -0.00006 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-0.00014 47 2S -0.00005 -0.00002 -0.00005 -0.00012 -0.00029 48 2PX 0.00002 -0.00002 0.00006 0.00013 0.00015 49 2PY -0.00001 0.00000 -0.00004 -0.00004 0.00001 50 2PZ 0.00000 -0.00003 0.00000 0.00020 0.00028 51 3S 0.00050 0.00000 0.00051 -0.00023 0.00028 52 3PX -0.00005 -0.00011 -0.00002 -0.00053 -0.00141 53 3PY 0.00008 -0.00018 -0.00001 0.00018 0.00084 54 3PZ -0.00028 0.00036 -0.00041 -0.00026 -0.00056 55 4XX -0.00002 0.00002 -0.00003 -0.00006 -0.00011 56 4YY -0.00001 -0.00001 -0.00002 -0.00010 -0.00010 57 4ZZ -0.00001 -0.00002 0.00002 -0.00011 -0.00017 58 4XY 0.00000 0.00000 0.00002 0.00001 -0.00005 59 4XZ -0.00001 0.00003 -0.00003 -0.00001 -0.00003 60 4YZ -0.00001 0.00000 0.00001 0.00004 -0.00003 61 5 C 1S 0.00000 -0.00001 -0.00002 -0.00010 0.00014 62 2S -0.00001 -0.00006 -0.00005 -0.00012 0.00029 63 2PX -0.00002 0.00002 0.00006 0.00013 -0.00015 64 2PY 0.00000 0.00001 0.00004 0.00004 0.00001 65 2PZ -0.00003 0.00000 0.00000 0.00021 -0.00027 66 3S -0.00005 0.00049 0.00051 -0.00023 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87 4ZZ -0.00001 0.00001 0.00003 -0.00013 0.00020 88 4XY -0.00001 -0.00001 -0.00002 0.00007 -0.00010 89 4XZ -0.00001 0.00001 0.00003 0.00009 -0.00012 90 4YZ 0.00000 0.00001 0.00002 0.00003 -0.00005 91 7 H 1S 0.00001 0.00001 0.00003 0.00001 0.00002 92 2S -0.00007 0.00007 0.00012 -0.00020 0.00028 93 8 H 1S 0.00001 0.00002 0.00003 0.00001 -0.00001 94 2S 0.00008 -0.00006 0.00012 -0.00020 -0.00028 95 9 H 1S 0.00000 -0.00001 -0.00002 -0.00006 -0.00005 96 2S -0.00006 0.00008 -0.00025 -0.00007 0.00001 97 10 H 1S -0.00004 0.00009 -0.00007 -0.00004 -0.00018 98 2S 0.00002 -0.00045 0.00010 -0.00027 -0.00023 99 11 H 1S 0.00009 -0.00003 -0.00007 -0.00005 0.00018 100 2S -0.00044 -0.00004 0.00010 -0.00027 0.00023 101 12 H 1S -0.00001 0.00000 -0.00002 -0.00006 0.00005 102 2S 0.00009 -0.00005 -0.00025 -0.00007 -0.00001 103 13 H 1S -0.00003 0.00000 0.00001 0.00005 -0.00013 104 2S -0.00011 0.00006 0.00012 0.00049 -0.00082 105 14 H 1S 0.00000 -0.00003 0.00001 0.00005 0.00013 106 2S 0.00007 -0.00010 0.00012 0.00049 0.00083 107 15 C 1S 0.00001 0.00002 0.99303 0.00001 0.00000 108 2S 0.00023 0.00026 0.04864 -0.00058 0.00000 109 2PX 0.00011 0.00012 0.00077 0.00008 0.00000 110 2PY 0.00032 -0.00028 0.00000 0.00000 0.00008 111 2PZ -0.00014 -0.00015 -0.00066 -0.00010 0.00000 112 3S -0.00190 -0.00214 -0.01350 0.00274 0.00001 113 3PX -0.00028 -0.00032 -0.00060 0.00136 0.00001 114 3PY -0.00085 0.00076 0.00000 0.00000 0.00025 115 3PZ 0.00039 0.00043 -0.00001 -0.00099 0.00000 116 4XX 0.00006 0.00006 -0.00875 0.00007 0.00000 117 4YY 0.00026 0.00029 -0.00875 0.00003 0.00000 118 4ZZ 0.00007 0.00008 -0.00878 0.00002 0.00000 119 4XY 0.00010 -0.00009 0.00000 0.00000 -0.00002 120 4XZ -0.00006 -0.00007 -0.00006 -0.00025 0.00000 121 4YZ -0.00012 0.00011 0.00000 0.00000 0.00003 122 16 C 1S -0.00001 0.00001 -0.00012 0.69923 0.70516 123 2S 0.00004 0.00031 -0.00038 0.03446 0.03574 124 2PX 0.00006 -0.00026 -0.00006 -0.00041 -0.00036 125 2PY -0.00001 -0.00015 -0.00014 -0.00024 0.00010 126 2PZ -0.00004 0.00020 0.00002 0.00060 0.00067 127 3S 0.00041 -0.00222 0.00089 -0.00709 -0.01902 128 3PX -0.00045 0.00101 -0.00066 -0.00005 0.00024 129 3PY 0.00002 0.00064 0.00057 0.00049 -0.00480 130 3PZ 0.00048 -0.00084 0.00080 -0.00079 -0.00265 131 4XX -0.00004 0.00012 0.00007 -0.00637 -0.00614 132 4YY -0.00011 0.00010 -0.00003 -0.00642 -0.00592 133 4ZZ -0.00004 0.00005 -0.00003 -0.00632 -0.00607 134 4XY 0.00002 0.00008 -0.00004 0.00009 -0.00002 135 4XZ 0.00002 -0.00007 -0.00018 -0.00019 -0.00019 136 4YZ -0.00002 -0.00007 0.00000 0.00007 0.00001 137 17 C 1S 0.00001 -0.00001 -0.00012 0.70483 -0.69957 138 2S 0.00030 0.00008 -0.00038 0.03474 -0.03547 139 2PX -0.00026 0.00003 -0.00006 -0.00041 0.00036 140 2PY 0.00015 0.00003 0.00014 0.00024 0.00010 141 2PZ 0.00021 -0.00002 0.00002 0.00061 -0.00066 142 3S -0.00225 0.00014 0.00089 -0.00723 0.01896 143 3PX 0.00106 -0.00033 -0.00066 -0.00005 -0.00024 144 3PY -0.00064 -0.00009 -0.00057 -0.00045 -0.00480 145 3PZ -0.00089 0.00037 0.00081 -0.00081 0.00264 146 4XX 0.00012 -0.00003 0.00007 -0.00641 0.00609 147 4YY 0.00011 -0.00010 -0.00003 -0.00647 0.00587 148 4ZZ 0.00006 -0.00003 -0.00003 -0.00637 0.00602 149 4XY -0.00008 -0.00003 0.00004 -0.00009 -0.00002 150 4XZ -0.00007 0.00001 -0.00018 -0.00019 0.00019 151 4YZ 0.00007 0.00003 0.00000 -0.00007 0.00001 152 18 H 1S 0.00008 0.00008 -0.00007 -0.00013 0.00000 153 2S 0.00011 0.00012 0.00276 -0.00005 0.00000 154 19 H 1S 0.00005 0.00011 0.00006 -0.00026 -0.00012 155 2S 0.00011 0.00004 0.00039 0.00139 0.00071 156 20 H 1S 0.00010 0.00006 0.00006 -0.00026 0.00012 157 2S 0.00003 0.00012 0.00039 0.00140 -0.00070 158 21 H 1S 0.00012 0.00013 -0.00018 -0.00007 0.00000 159 2S 0.00009 0.00010 0.00240 0.00015 0.00000 160 22 O 1S -0.05886 0.99096 -0.00007 -0.00003 -0.00014 161 2S -0.00146 0.02569 0.00001 0.00009 -0.00035 162 2PX -0.00002 0.00026 0.00009 -0.00008 -0.00006 163 2PY -0.00007 0.00088 0.00000 0.00004 -0.00003 164 2PZ 0.00002 -0.00010 -0.00006 0.00006 0.00002 165 3S -0.00097 0.01316 0.00114 -0.00001 0.00352 166 3PX -0.00013 0.00035 -0.00053 0.00028 0.00045 167 3PY 0.00007 0.00038 -0.00039 -0.00072 0.00031 168 3PZ 0.00001 -0.00015 0.00039 -0.00014 0.00008 169 4XX 0.00051 -0.00820 -0.00010 -0.00015 -0.00038 170 4YY 0.00045 -0.00829 -0.00050 -0.00004 -0.00038 171 4ZZ 0.00051 -0.00821 -0.00002 -0.00008 -0.00034 172 4XY -0.00001 0.00001 0.00016 -0.00009 -0.00017 173 4XZ 0.00002 0.00004 0.00020 0.00032 0.00038 174 4YZ 0.00000 -0.00002 -0.00020 0.00004 0.00013 175 23 O 1S 0.99096 0.05887 -0.00007 -0.00003 0.00014 176 2S 0.02568 0.00159 0.00001 0.00009 0.00035 177 2PX 0.00026 0.00001 0.00009 -0.00008 0.00006 178 2PY -0.00088 -0.00003 0.00000 -0.00004 -0.00003 179 2PZ -0.00010 0.00001 -0.00006 0.00006 -0.00002 180 3S 0.01319 0.00059 0.00114 0.00002 -0.00351 181 3PX 0.00036 -0.00009 -0.00053 0.00028 -0.00045 182 3PY -0.00037 -0.00012 0.00039 0.00072 0.00032 183 3PZ -0.00015 -0.00001 0.00039 -0.00014 -0.00008 184 4XX -0.00821 -0.00046 -0.00010 -0.00016 0.00038 185 4YY -0.00829 -0.00053 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15 C -0.000126 -0.000126 0.000261 -0.000444 -0.000445 0.000261 16 C -0.022827 -0.016945 0.109751 -0.004141 -0.014411 -0.006321 17 C -0.016859 -0.022849 -0.006328 -0.014428 -0.004106 0.109649 18 H -0.000061 -0.000061 0.000713 0.000521 0.000523 0.000712 19 H 0.002106 -0.004216 -0.018661 0.000464 0.000286 0.001042 20 H -0.004214 0.002109 0.001041 0.000286 0.000460 -0.018620 21 H 0.000006 0.000006 -0.000074 0.000065 0.000065 -0.000074 22 O 0.000474 0.000581 -0.010805 -0.004490 0.000319 -0.000388 23 O 0.000579 0.000474 -0.000389 0.000322 -0.004495 -0.010796 7 8 9 10 11 12 1 C 0.367128 -0.051744 0.007380 0.001073 0.003492 -0.042415 2 C -0.051754 0.367135 -0.042416 0.003496 0.001074 0.007378 3 C 0.006077 -0.052128 0.361914 -0.033809 0.001387 0.000137 4 C -0.000156 0.005697 -0.051195 0.352756 -0.027672 0.005215 5 C 0.005698 -0.000155 0.005215 -0.027675 0.352745 -0.051200 6 C -0.052126 0.006076 0.000137 0.001390 -0.033807 0.361917 7 H 0.624222 -0.007408 -0.000145 0.000017 -0.000199 -0.007994 8 H -0.007408 0.624211 -0.007993 -0.000199 0.000017 -0.000145 9 H -0.000145 -0.007993 0.613631 -0.000666 -0.000156 -0.000004 10 H 0.000017 -0.000199 -0.000666 0.605934 -0.012410 -0.000156 11 H -0.000199 0.000017 -0.000156 -0.012410 0.605952 -0.000666 12 H -0.007994 -0.000145 -0.000004 -0.000156 -0.000666 0.613629 13 H -0.000050 -0.000001 -0.000112 0.004405 -0.042578 -0.000656 14 H -0.000001 -0.000050 -0.000656 -0.042568 0.004406 -0.000112 15 C 0.000000 0.000000 -0.000038 -0.000289 -0.000290 -0.000038 16 C -0.000074 0.000631 -0.008914 -0.010493 0.000554 0.001098 17 C 0.000632 -0.000075 0.001101 0.000554 -0.010509 -0.008900 18 H 0.000000 0.000000 0.000009 -0.001797 -0.001800 0.000009 19 H 0.000020 0.000298 -0.000382 0.000522 -0.000050 -0.000034 20 H 0.000297 0.000020 -0.000034 -0.000050 0.000522 -0.000378 21 H 0.000000 0.000000 0.000000 0.000258 0.000259 0.000000 22 O 0.000001 -0.000014 0.000524 0.013065 0.000123 -0.000011 23 O -0.000014 0.000001 -0.000011 0.000123 0.013077 0.000524 13 14 15 16 17 18 1 C -0.005863 0.001690 -0.000126 -0.022827 -0.016859 -0.000061 2 C 0.001687 -0.005870 -0.000126 -0.016945 -0.022849 -0.000061 3 C 0.002386 -0.039438 0.000261 0.109751 -0.006328 0.000713 4 C -0.034067 0.375823 -0.000444 -0.004141 -0.014428 0.000521 5 C 0.375831 -0.034059 -0.000445 -0.014411 -0.004106 0.000523 6 C -0.039442 0.002382 0.000261 -0.006321 0.109649 0.000712 7 H -0.000050 -0.000001 0.000000 -0.000074 0.000632 0.000000 8 H -0.000001 -0.000050 0.000000 0.000631 -0.000075 0.000000 9 H -0.000112 -0.000656 -0.000038 -0.008914 0.001101 0.000009 10 H 0.004405 -0.042568 -0.000289 -0.010493 0.000554 -0.001797 11 H -0.042578 0.004406 -0.000290 0.000554 -0.010509 -0.001800 12 H -0.000656 -0.000112 -0.000038 0.001098 -0.008900 0.000009 13 H 0.602113 -0.012450 -0.000014 0.000341 0.002063 0.000088 14 H -0.012450 0.602101 -0.000014 0.002066 0.000341 0.000088 15 C -0.000014 -0.000014 4.669086 -0.058174 -0.058167 0.360630 16 C 0.000341 0.002066 -0.058174 4.923761 0.490186 0.004882 17 C 0.002063 0.000341 -0.058167 0.490186 4.923661 0.004887 18 H 0.000088 0.000088 0.360630 0.004882 0.004887 0.665394 19 H 0.000003 -0.000059 0.005647 0.381024 -0.042179 -0.000394 20 H -0.000059 0.000003 0.005649 -0.042183 0.381021 -0.000393 21 H -0.000002 -0.000002 0.366199 0.003982 0.003979 -0.072749 22 O -0.000028 0.000029 0.255656 0.230603 -0.039160 -0.050903 23 O 0.000029 -0.000028 0.255613 -0.039162 0.230654 -0.050902 19 20 21 22 23 1 C 0.002106 -0.004214 0.000006 0.000474 0.000579 2 C -0.004216 0.002109 0.000006 0.000581 0.000474 3 C -0.018661 0.001041 -0.000074 -0.010805 -0.000389 4 C 0.000464 0.000286 0.000065 -0.004490 0.000322 5 C 0.000286 0.000460 0.000065 0.000319 -0.004495 6 C 0.001042 -0.018620 -0.000074 -0.000388 -0.010796 7 H 0.000020 0.000297 0.000000 0.000001 -0.000014 8 H 0.000298 0.000020 0.000000 -0.000014 0.000001 9 H -0.000382 -0.000034 0.000000 0.000524 -0.000011 10 H 0.000522 -0.000050 0.000258 0.013065 0.000123 11 H -0.000050 0.000522 0.000259 0.000123 0.013077 12 H -0.000034 -0.000378 0.000000 -0.000011 0.000524 13 H 0.000003 -0.000059 -0.000002 -0.000028 0.000029 14 H -0.000059 0.000003 -0.000002 0.000029 -0.000028 15 C 0.005647 0.005649 0.366199 0.255656 0.255613 16 C 0.381024 -0.042183 0.003982 0.230603 -0.039162 17 C -0.042179 0.381021 0.003979 -0.039160 0.230654 18 H -0.000394 -0.000393 -0.072749 -0.050903 -0.050902 19 H 0.540756 -0.000192 0.000082 -0.036736 0.002500 20 H -0.000192 0.540690 0.000081 0.002501 -0.036731 21 H 0.000082 0.000081 0.618344 -0.035481 -0.035477 22 O -0.036736 0.002501 -0.035481 8.190639 -0.042474 23 O 0.002500 -0.036731 -0.035477 -0.042474 8.190555 Mulliken charges: 1 1 C -0.110659 2 C -0.110664 3 C -0.149483 4 C -0.285482 5 C -0.285526 6 C -0.149472 7 H 0.115828 8 H 0.115824 9 H 0.122811 10 H 0.146519 11 H 0.146528 12 H 0.122801 13 H 0.146375 14 H 0.146379 15 C 0.199163 16 C 0.074765 17 C 0.074830 18 H 0.140604 19 H 0.168153 20 H 0.168172 21 H 0.150532 22 O -0.474026 23 O -0.473972 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005169 2 C 0.005160 3 C -0.026671 4 C 0.007415 5 C 0.007377 6 C -0.026670 15 C 0.490299 16 C 0.242917 17 C 0.243002 22 O -0.474026 23 O -0.473972 Electronic spatial extent (au): = 1462.9383 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2919 Y= 0.0004 Z= -0.2504 Tot= 0.3846 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0586 YY= -66.2586 ZZ= -61.0978 XY= -0.0011 XZ= -2.5913 YZ= 0.0016 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5869 YY= -1.7870 ZZ= 3.3739 XY= -0.0011 XZ= -2.5913 YZ= 0.0016 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3444 YYY= -0.0036 ZZZ= -4.5867 XYY= 4.5873 XXY= 0.0056 XXZ= 2.3254 XZZ= -4.2953 YZZ= 0.0020 YYZ= -4.6288 XYZ= -0.0040 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.4024 YYYY= -454.0308 ZZZZ= -400.8072 XXXY= -0.0133 XXXZ= -25.2339 YYYX= 0.0008 YYYZ= 0.0012 ZZZX= 1.4104 ZZZY= -0.0082 XXYY= -270.3243 XXZZ= -230.4656 YYZZ= -137.0199 XXYZ= 0.0082 YYXZ= -2.4750 ZZXY= 0.0022 N-N= 6.505225968816D+02 E-N=-2.466013760142D+03 KE= 4.958562922659D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176850 29.026249 2 O -19.176816 29.026260 3 O -10.292310 15.888382 4 O -10.238599 15.880971 5 O -10.238017 15.892085 6 O -10.186436 15.889499 7 O -10.186410 15.885018 8 O -10.180363 15.882763 9 O -10.180186 15.889177 10 O -10.169362 15.876090 11 O -10.168859 15.885789 12 O -1.107126 2.296509 13 O -1.013173 2.785701 14 O -0.829084 1.400510 15 O -0.765898 1.721634 16 O -0.733689 1.473760 17 O -0.728675 1.513921 18 O -0.643769 1.895178 19 O -0.614510 1.756407 20 O -0.603977 1.457277 21 O -0.584675 1.408520 22 O -0.532357 1.336069 23 O -0.511507 1.178771 24 O -0.494175 0.996073 25 O -0.470196 1.352483 26 O -0.446704 1.573935 27 O -0.443555 1.142214 28 O -0.441062 1.574494 29 O -0.405576 1.357473 30 O -0.397902 1.212947 31 O -0.389630 1.719084 32 O -0.384144 1.292312 33 O -0.373262 1.574604 34 O -0.355250 2.367393 35 O -0.348812 1.413685 36 O -0.328576 1.796834 37 O -0.319424 1.469871 38 O -0.317078 1.391341 39 O -0.286252 1.368570 40 O -0.198000 1.279613 41 O -0.185601 1.798681 42 V -0.006977 1.479623 43 V 0.010181 1.673664 44 V 0.083769 0.939868 45 V 0.112318 0.984330 46 V 0.119120 1.771723 47 V 0.122466 1.841623 48 V 0.123158 1.000151 49 V 0.135169 1.073540 50 V 0.144246 1.535748 51 V 0.145263 1.041255 52 V 0.163925 1.653016 53 V 0.171448 1.388953 54 V 0.177644 1.367545 55 V 0.192704 1.270969 56 V 0.197720 2.353031 57 V 0.203004 1.219677 58 V 0.228813 1.314962 59 V 0.236115 1.143404 60 V 0.242695 1.411905 61 V 0.249130 1.439855 62 V 0.304401 1.683434 63 V 0.313614 1.479600 64 V 0.326622 1.752506 65 V 0.370111 2.525422 66 V 0.432155 1.929602 67 V 0.473978 1.814192 68 V 0.477944 1.842596 69 V 0.491399 1.615896 70 V 0.508272 2.036054 71 V 0.523157 2.095912 72 V 0.546506 2.522692 73 V 0.547872 1.755717 74 V 0.548669 2.108029 75 V 0.568897 2.371409 76 V 0.579354 2.171802 77 V 0.607446 2.323649 78 V 0.613359 1.951016 79 V 0.618222 1.942369 80 V 0.636317 2.359064 81 V 0.663101 2.521634 82 V 0.678638 2.532029 83 V 0.712839 2.399730 84 V 0.722948 2.418594 85 V 0.740950 2.512551 86 V 0.751916 2.579601 87 V 0.775339 2.173976 88 V 0.795757 2.393436 89 V 0.798762 2.614820 90 V 0.810662 2.533639 91 V 0.828479 2.500892 92 V 0.841992 2.285381 93 V 0.854436 2.766167 94 V 0.864519 2.706302 95 V 0.880619 2.597236 96 V 0.884471 2.489005 97 V 0.885197 2.711099 98 V 0.887091 2.868000 99 V 0.898057 2.577374 100 V 0.913801 2.700590 101 V 0.937174 2.656078 102 V 0.940278 2.589278 103 V 0.951221 2.714832 104 V 1.007968 2.256236 105 V 1.014398 2.335446 106 V 1.022973 2.836241 107 V 1.027191 2.465835 108 V 1.092045 3.076248 109 V 1.099176 2.655353 110 V 1.114143 2.822305 111 V 1.149190 2.615966 112 V 1.151809 2.999926 113 V 1.189378 2.470830 114 V 1.204062 2.547916 115 V 1.251298 2.394834 116 V 1.264444 2.522738 117 V 1.367271 2.620185 118 V 1.370431 2.851945 119 V 1.398344 2.557563 120 V 1.427158 2.655801 121 V 1.432168 2.569783 122 V 1.438605 2.643332 123 V 1.475733 2.604470 124 V 1.492054 2.727513 125 V 1.526436 2.731791 126 V 1.585305 2.729158 127 V 1.639972 2.848225 128 V 1.661073 2.867751 129 V 1.720400 2.847930 130 V 1.723417 2.955680 131 V 1.758449 2.889988 132 V 1.770896 3.084121 133 V 1.794202 3.089679 134 V 1.859997 3.080301 135 V 1.877739 3.223170 136 V 1.885291 3.368955 137 V 1.908433 3.243742 138 V 1.935588 3.247648 139 V 1.958243 3.420396 140 V 1.976491 3.549541 141 V 1.978280 3.713145 142 V 1.981006 3.536727 143 V 2.000548 3.502656 144 V 2.019345 3.666120 145 V 2.041527 3.521305 146 V 2.088855 3.490862 147 V 2.120258 3.689687 148 V 2.140781 3.517664 149 V 2.160266 3.640909 150 V 2.230028 3.505796 151 V 2.254890 3.549557 152 V 2.262094 3.557704 153 V 2.279786 3.600078 154 V 2.291937 3.680182 155 V 2.309522 3.817476 156 V 2.318515 3.601868 157 V 2.371180 3.779065 158 V 2.401492 3.844875 159 V 2.434364 3.875187 160 V 2.448046 3.771086 161 V 2.451423 3.854443 162 V 2.484060 3.927443 163 V 2.522274 3.909371 164 V 2.545402 4.007236 165 V 2.598869 4.362495 166 V 2.627361 4.427674 167 V 2.645162 4.262089 168 V 2.675716 4.223319 169 V 2.692961 4.304426 170 V 2.694419 4.369125 171 V 2.736160 4.291609 172 V 2.765836 4.302924 173 V 2.803847 4.577468 174 V 2.866822 4.485872 175 V 2.879868 4.651796 176 V 2.944552 4.768070 177 V 3.105788 4.916536 178 V 3.131140 4.838646 179 V 4.006180 10.862389 180 V 4.105673 10.794414 181 V 4.127679 10.147678 182 V 4.252013 10.394793 183 V 4.268110 10.249949 184 V 4.362041 10.479330 185 V 4.370214 10.258817 186 V 4.448550 10.340451 187 V 4.489379 10.367802 188 V 4.649642 10.705345 189 V 4.874502 11.552498 Total kinetic energy from orbitals= 4.958562922659D+02 1\1\GINC-CX1-1-10-1\FTS\RB3LYP\6-31G(d)\C9H12O2\SCAN-USER-1\08-Dec-201 6\0\\# opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity integral= grid=ultrafine pop=full gfprint\\optimisation of sem pm6 optimised Rea ction of Cyclohexadiene and 1,3-Dioxole exo TS using B3LYP/6-31G(d)\\0 ,1\C,2.118349215,0.7042038667,-0.6569311948\C,2.1183577215,-0.70355224 02,-0.6573731795\C,1.1759355608,-1.3643858238,0.1158883824\C,0.7296792 999,-0.7793402557,1.4403525551\C,0.7295331457,0.7788179252,1.440803292 1\C,1.1761937767,1.3646659086,0.1168754836\H,2.683876575,1.2449501947, -1.4133518589\H,2.6838843289,-1.2438316306,-1.4141204966\H,1.073703388 5,-2.4445427747,0.0216336965\H,-0.253074465,-1.1839216078,1.7062550632 \H,-0.2534092203,1.1830773014,1.7065403002\H,1.0737948396,2.4448441573 ,0.0230834128\H,1.4189612485,1.1414699621,2.2158798785\H,1.4195228009, -1.1423188658,2.2148961103\C,-2.4318515394,-0.0004287058,0.3347859769\ C,-0.7396430654,-0.6944901948,-0.9982210997\C,-0.7400062141,0.69472673 95,-0.9979785502\H,-2.2649625303,-0.0006390081,1.4206955473\H,-0.45990 95272,-1.3440948492,-1.8108091112\H,-0.4599459896,1.3449905567,-1.8098 979122\H,-3.5084833516,-0.0004871644,0.1192153447\O,-1.8229980277,-1.1 48186751,-0.2493198894\O,-1.8232839706,1.1478012595,-0.2487657514\\Ver sion=ES64L-G09RevD.01\State=1-A\HF=-500.488669\RMSD=9.977e-09\RMSF=1.5 28e-05\Dipole=-0.1114415,0.0001789,-0.1023601\Quadrupole=-1.0453167,-1 .3285628,2.3738795,0.0003851,-2.0468975,-0.0014372\PG=C01 [X(C9H12O2)] \\@ CURIOUSER AND CURIOUSER -- ALICE, IN WONDERLAND Job cpu time: 0 days 0 hours 52 minutes 7.1 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Thu Dec 8 14:39:20 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=4,29=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=4,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ---------------------------------------------------------------------- optimisation of sem pm6 optimised Reaction of Cyclohexadiene and 1,3-D ioxole exo TS using B3LYP/6-31G(d) ---------------------------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.118349215,0.7042038667,-0.6569311948 C,0,2.1183577215,-0.7035522402,-0.6573731795 C,0,1.1759355608,-1.3643858238,0.1158883824 C,0,0.7296792999,-0.7793402557,1.4403525551 C,0,0.7295331457,0.7788179252,1.4408032921 C,0,1.1761937767,1.3646659086,0.1168754836 H,0,2.683876575,1.2449501947,-1.4133518589 H,0,2.6838843289,-1.2438316306,-1.4141204966 H,0,1.0737033885,-2.4445427747,0.0216336965 H,0,-0.253074465,-1.1839216078,1.7062550632 H,0,-0.2534092203,1.1830773014,1.7065403002 H,0,1.0737948396,2.4448441573,0.0230834128 H,0,1.4189612485,1.1414699621,2.2158798785 H,0,1.4195228009,-1.1423188658,2.2148961103 C,0,-2.4318515394,-0.0004287058,0.3347859769 C,0,-0.7396430654,-0.6944901948,-0.9982210997 C,0,-0.7400062141,0.6947267395,-0.9979785502 H,0,-2.2649625303,-0.0006390081,1.4206955473 H,0,-0.4599095272,-1.3440948492,-1.8108091112 H,0,-0.4599459896,1.3449905567,-1.8098979122 H,0,-3.5084833516,-0.0004871644,0.1192153447 O,0,-1.8229980277,-1.148186751,-0.2493198894 O,0,-1.8232839706,1.1478012595,-0.2487657514 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4078 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3866 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0883 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3866 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0883 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5151 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0891 calculate D2E/DX2 analytically ! ! R8 R(3,16) 2.315 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5582 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0955 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.0989 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5151 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0955 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.0989 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0891 calculate D2E/DX2 analytically ! ! R16 R(6,17) 2.3159 calculate D2E/DX2 analytically ! ! R17 R(10,18) 2.3515 calculate D2E/DX2 analytically ! ! R18 R(11,18) 2.3514 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0987 calculate D2E/DX2 analytically ! ! R20 R(15,21) 1.098 calculate D2E/DX2 analytically ! ! R21 R(15,22) 1.4245 calculate D2E/DX2 analytically ! ! R22 R(15,23) 1.4245 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.3892 calculate D2E/DX2 analytically ! ! R24 R(16,19) 1.0773 calculate D2E/DX2 analytically ! ! R25 R(16,22) 1.393 calculate D2E/DX2 analytically ! ! R26 R(17,20) 1.0773 calculate D2E/DX2 analytically ! ! R27 R(17,23) 1.3929 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.457 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.7786 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.2845 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.4499 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.7797 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.2876 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.2403 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 119.2227 calculate D2E/DX2 analytically ! ! A9 A(2,3,16) 98.9804 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 115.5298 calculate D2E/DX2 analytically ! ! A11 A(4,3,16) 93.7407 calculate D2E/DX2 analytically ! ! A12 A(9,3,16) 99.6526 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.7316 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 109.4986 calculate D2E/DX2 analytically ! ! A15 A(3,4,14) 107.68 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 111.663 calculate D2E/DX2 analytically ! ! A17 A(5,4,14) 109.2791 calculate D2E/DX2 analytically ! ! A18 A(10,4,14) 105.6689 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 112.7303 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 111.6637 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 109.2785 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 109.4983 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 107.6838 calculate D2E/DX2 analytically ! ! A24 A(11,5,13) 105.6665 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 120.2506 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 119.2261 calculate D2E/DX2 analytically ! ! A27 A(1,6,17) 98.9613 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 115.5345 calculate D2E/DX2 analytically ! ! A29 A(5,6,17) 93.7193 calculate D2E/DX2 analytically ! ! A30 A(12,6,17) 99.6518 calculate D2E/DX2 analytically ! ! A31 A(4,10,18) 123.518 calculate D2E/DX2 analytically ! ! A32 A(5,11,18) 123.5242 calculate D2E/DX2 analytically ! ! A33 A(18,15,21) 110.0596 calculate D2E/DX2 analytically ! ! A34 A(18,15,22) 109.8892 calculate D2E/DX2 analytically ! ! A35 A(18,15,23) 109.886 calculate D2E/DX2 analytically ! ! A36 A(21,15,22) 109.7884 calculate D2E/DX2 analytically ! ! A37 A(21,15,23) 109.7859 calculate D2E/DX2 analytically ! ! A38 A(22,15,23) 107.3902 calculate D2E/DX2 analytically ! ! A39 A(3,16,17) 106.8279 calculate D2E/DX2 analytically ! ! A40 A(3,16,19) 88.4903 calculate D2E/DX2 analytically ! ! A41 A(3,16,22) 106.891 calculate D2E/DX2 analytically ! ! A42 A(17,16,19) 127.0996 calculate D2E/DX2 analytically ! ! A43 A(17,16,22) 108.9903 calculate D2E/DX2 analytically ! ! A44 A(19,16,22) 114.2728 calculate D2E/DX2 analytically ! ! A45 A(6,17,16) 106.8066 calculate D2E/DX2 analytically ! ! A46 A(6,17,20) 88.4584 calculate D2E/DX2 analytically ! ! A47 A(6,17,23) 106.8858 calculate D2E/DX2 analytically ! ! A48 A(16,17,20) 127.1158 calculate D2E/DX2 analytically ! ! A49 A(16,17,23) 109.0006 calculate D2E/DX2 analytically ! ! A50 A(20,17,23) 114.283 calculate D2E/DX2 analytically ! ! A51 A(10,18,11) 60.438 calculate D2E/DX2 analytically ! ! A52 A(10,18,15) 104.483 calculate D2E/DX2 analytically ! ! A53 A(11,18,15) 104.4776 calculate D2E/DX2 analytically ! ! A54 A(15,22,16) 106.884 calculate D2E/DX2 analytically ! ! A55 A(15,23,17) 106.8821 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0129 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 166.1666 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -166.1536 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0001 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 34.4252 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -171.6679 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,17) -65.2456 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) -159.4805 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) -5.5737 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,17) 100.8487 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -34.455 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 171.6846 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,16) 65.2503 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) 159.4639 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) 5.6035 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,16) -100.8307 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 32.6434 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 157.5984 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,14) -87.9716 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) -172.5765 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) -47.6214 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,14) 66.8086 calculate D2E/DX2 analytically ! ! D23 D(16,3,4,5) -70.0177 calculate D2E/DX2 analytically ! ! D24 D(16,3,4,10) 54.9373 calculate D2E/DX2 analytically ! ! D25 D(16,3,4,14) 169.3673 calculate D2E/DX2 analytically ! ! D26 D(2,3,16,17) -56.5249 calculate D2E/DX2 analytically ! ! D27 D(2,3,16,19) 71.9694 calculate D2E/DX2 analytically ! ! D28 D(2,3,16,22) -173.0848 calculate D2E/DX2 analytically ! ! D29 D(4,3,16,17) 64.8946 calculate D2E/DX2 analytically ! ! D30 D(4,3,16,19) -166.6112 calculate D2E/DX2 analytically ! ! D31 D(4,3,16,22) -51.6653 calculate D2E/DX2 analytically ! ! D32 D(9,3,16,17) -178.4115 calculate D2E/DX2 analytically ! ! D33 D(9,3,16,19) -49.9173 calculate D2E/DX2 analytically ! ! D34 D(9,3,16,22) 65.0286 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) -0.0226 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) 123.7429 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,13) -119.7213 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -123.7888 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) -0.0234 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,13) 116.5125 calculate D2E/DX2 analytically ! ! D41 D(14,4,5,6) 119.6725 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,11) -116.5621 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,13) -0.0262 calculate D2E/DX2 analytically ! ! D44 D(3,4,10,18) -101.4369 calculate D2E/DX2 analytically ! ! D45 D(5,4,10,18) 24.1348 calculate D2E/DX2 analytically ! ! D46 D(14,4,10,18) 142.8456 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,1) -32.6016 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,12) 172.5738 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,17) 70.026 calculate D2E/DX2 analytically ! ! D50 D(11,5,6,1) -157.5564 calculate D2E/DX2 analytically ! ! D51 D(11,5,6,12) 47.619 calculate D2E/DX2 analytically ! ! D52 D(11,5,6,17) -54.9288 calculate D2E/DX2 analytically ! ! D53 D(13,5,6,1) 88.0145 calculate D2E/DX2 analytically ! ! D54 D(13,5,6,12) -66.8101 calculate D2E/DX2 analytically ! ! D55 D(13,5,6,17) -169.358 calculate D2E/DX2 analytically ! ! D56 D(4,5,11,18) -24.0994 calculate D2E/DX2 analytically ! ! D57 D(6,5,11,18) 101.4709 calculate D2E/DX2 analytically ! ! D58 D(13,5,11,18) -142.8084 calculate D2E/DX2 analytically ! ! D59 D(1,6,17,16) 56.5203 calculate D2E/DX2 analytically ! ! D60 D(1,6,17,20) -71.9752 calculate D2E/DX2 analytically ! ! D61 D(1,6,17,23) 173.0791 calculate D2E/DX2 analytically ! ! D62 D(5,6,17,16) -64.9016 calculate D2E/DX2 analytically ! ! D63 D(5,6,17,20) 166.603 calculate D2E/DX2 analytically ! ! D64 D(5,6,17,23) 51.6572 calculate D2E/DX2 analytically ! ! D65 D(12,6,17,16) 178.4046 calculate D2E/DX2 analytically ! ! D66 D(12,6,17,20) 49.9092 calculate D2E/DX2 analytically ! ! D67 D(12,6,17,23) -65.0366 calculate D2E/DX2 analytically ! ! D68 D(4,10,18,11) -26.0774 calculate D2E/DX2 analytically ! ! D69 D(4,10,18,15) 72.5693 calculate D2E/DX2 analytically ! ! D70 D(5,11,18,10) 26.0617 calculate D2E/DX2 analytically ! ! D71 D(5,11,18,15) -72.5941 calculate D2E/DX2 analytically ! ! D72 D(21,15,18,10) 148.6822 calculate D2E/DX2 analytically ! ! D73 D(21,15,18,11) -148.6776 calculate D2E/DX2 analytically ! ! D74 D(22,15,18,10) 27.6595 calculate D2E/DX2 analytically ! ! D75 D(22,15,18,11) 90.2997 calculate D2E/DX2 analytically ! ! D76 D(23,15,18,10) -90.3004 calculate D2E/DX2 analytically ! ! D77 D(23,15,18,11) -27.6602 calculate D2E/DX2 analytically ! ! D78 D(18,15,22,16) -110.4582 calculate D2E/DX2 analytically ! ! D79 D(21,15,22,16) 128.3562 calculate D2E/DX2 analytically ! ! D80 D(23,15,22,16) 9.0375 calculate D2E/DX2 analytically ! ! D81 D(18,15,23,17) 110.4684 calculate D2E/DX2 analytically ! ! D82 D(21,15,23,17) -128.3497 calculate D2E/DX2 analytically ! ! D83 D(22,15,23,17) -9.0294 calculate D2E/DX2 analytically ! ! D84 D(3,16,17,6) 0.0012 calculate D2E/DX2 analytically ! ! D85 D(3,16,17,20) 101.148 calculate D2E/DX2 analytically ! ! D86 D(3,16,17,23) -115.1442 calculate D2E/DX2 analytically ! ! D87 D(19,16,17,6) -101.1984 calculate D2E/DX2 analytically ! ! D88 D(19,16,17,20) -0.0516 calculate D2E/DX2 analytically ! ! D89 D(19,16,17,23) 143.6563 calculate D2E/DX2 analytically ! ! D90 D(22,16,17,6) 115.1586 calculate D2E/DX2 analytically ! ! D91 D(22,16,17,20) -143.6946 calculate D2E/DX2 analytically ! ! D92 D(22,16,17,23) 0.0133 calculate D2E/DX2 analytically ! ! D93 D(3,16,22,15) 109.4638 calculate D2E/DX2 analytically ! ! D94 D(17,16,22,15) -5.6529 calculate D2E/DX2 analytically ! ! D95 D(19,16,22,15) -154.4096 calculate D2E/DX2 analytically ! ! D96 D(6,17,23,15) -109.4625 calculate D2E/DX2 analytically ! ! D97 D(16,17,23,15) 5.6317 calculate D2E/DX2 analytically ! ! D98 D(20,17,23,15) 154.4465 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.118349 0.704204 -0.656931 2 6 0 2.118358 -0.703552 -0.657373 3 6 0 1.175936 -1.364386 0.115888 4 6 0 0.729679 -0.779340 1.440353 5 6 0 0.729533 0.778818 1.440803 6 6 0 1.176194 1.364666 0.116875 7 1 0 2.683877 1.244950 -1.413352 8 1 0 2.683884 -1.243832 -1.414120 9 1 0 1.073703 -2.444543 0.021634 10 1 0 -0.253074 -1.183922 1.706255 11 1 0 -0.253409 1.183077 1.706540 12 1 0 1.073795 2.444844 0.023083 13 1 0 1.418961 1.141470 2.215880 14 1 0 1.419523 -1.142319 2.214896 15 6 0 -2.431852 -0.000429 0.334786 16 6 0 -0.739643 -0.694490 -0.998221 17 6 0 -0.740006 0.694727 -0.997979 18 1 0 -2.264963 -0.000639 1.420696 19 1 0 -0.459910 -1.344095 -1.810809 20 1 0 -0.459946 1.344991 -1.809898 21 1 0 -3.508483 -0.000487 0.119215 22 8 0 -1.822998 -1.148187 -0.249320 23 8 0 -1.823284 1.147801 -0.248766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407756 0.000000 3 C 2.400928 1.386648 0.000000 4 C 2.920258 2.516868 1.515133 0.000000 5 C 2.516916 2.920377 2.558905 1.558158 0.000000 6 C 1.386594 2.400971 2.729052 2.558853 1.515094 7 H 1.088301 2.165174 3.379511 4.007526 3.490407 8 H 2.165181 1.088296 2.151597 3.490370 4.007641 9 H 3.386199 2.140888 1.089070 2.214501 3.538721 10 H 3.843607 3.382482 2.145671 1.095534 2.210957 11 H 3.382389 3.843532 3.326074 2.210973 1.095544 12 H 2.140874 3.386227 3.811729 3.538705 2.214518 13 H 2.988877 3.485519 3.278466 2.183132 1.098896 14 H 3.485025 2.988447 2.124731 1.098888 2.183134 15 C 4.710025 4.709901 3.863214 3.438642 3.438728 16 C 3.200147 2.878268 2.315047 2.848289 3.205925 17 C 2.878645 3.200225 3.025141 3.205980 2.848556 18 H 4.901710 4.901628 3.924552 3.094292 3.094344 19 H 3.489180 2.896234 2.527561 3.507723 4.061344 20 H 2.896126 3.488910 3.704792 4.061049 3.507488 21 H 5.723656 5.723524 4.878935 4.507110 4.507183 22 O 4.373982 3.987291 3.028815 3.083375 3.617358 23 O 3.987462 4.373901 3.929297 3.617266 3.083451 6 7 8 9 10 6 C 0.000000 7 H 2.151519 0.000000 8 H 3.379547 2.488782 0.000000 9 H 3.811777 4.273663 2.468963 0.000000 10 H 3.326294 4.925144 4.285564 2.487459 0.000000 11 H 2.145641 4.285464 4.925049 4.214234 2.366999 12 H 1.089067 2.468898 4.273672 4.889387 4.214450 13 H 2.124752 3.844742 4.524002 4.218223 2.909101 14 H 3.278090 4.523475 3.844304 2.574059 1.748722 15 C 3.863801 5.547759 5.547565 4.284936 2.833488 16 C 3.025557 3.956545 3.492175 2.718642 2.791144 17 C 2.315932 3.492600 3.956540 3.766187 3.328558 18 H 3.924992 5.837322 5.837191 4.367692 2.351467 19 H 3.705427 4.092007 3.170308 2.630742 3.526780 20 H 2.527805 3.170312 4.091737 4.479637 4.336072 21 H 4.879534 6.499631 6.499419 5.194166 3.810105 22 O 3.929845 5.233927 4.655953 3.185096 2.508029 23 O 3.029454 4.656200 5.233787 4.622833 3.424120 11 12 13 14 15 11 H 0.000000 12 H 2.487479 0.000000 13 H 1.748708 2.574156 0.000000 14 H 2.909398 4.217975 2.283789 0.000000 15 C 2.833374 4.285566 4.435223 4.435292 0.000000 16 C 3.328275 3.766569 4.284947 3.897008 2.263228 17 C 2.791001 2.719440 3.897385 4.284958 2.263149 18 H 2.351433 4.368181 3.938023 3.938225 1.098659 19 H 4.336011 4.480119 5.091406 4.447390 3.208983 20 H 3.526218 2.630943 4.447314 5.090980 3.209086 21 H 3.809978 5.194821 5.475379 5.475482 1.098001 22 O 3.424002 4.623363 4.672263 4.072633 1.424511 23 O 2.507782 3.185795 4.072674 4.672267 1.424542 16 17 18 19 20 16 C 0.000000 17 C 1.389217 0.000000 18 H 2.942650 2.942620 0.000000 19 H 1.077282 2.212677 3.937729 0.000000 20 H 2.212811 1.077260 3.937707 2.689086 0.000000 21 H 3.065417 3.065275 1.800054 3.850205 3.850372 22 O 1.392965 2.264882 2.073921 2.081980 3.241797 23 O 2.264950 1.392870 2.073908 3.241653 2.081996 21 22 23 21 H 0.000000 22 O 2.072171 0.000000 23 O 2.072166 2.295988 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 2.109685 0.703447 -0.727014 2 6 0 2.109446 -0.704309 -0.726610 3 6 0 1.193620 -1.364508 0.078495 4 6 0 0.792533 -0.778592 1.416949 5 6 0 0.792659 0.779566 1.416469 6 6 0 1.194362 1.364544 0.077833 7 1 0 2.649382 1.243638 -1.502462 8 1 0 2.648953 -1.245143 -1.501735 9 1 0 1.088079 -2.444702 -0.011597 10 1 0 -0.180727 -1.182833 1.716197 11 1 0 -0.180661 1.184166 1.715071 12 1 0 1.089026 2.444685 -0.013089 13 1 0 1.507979 1.142551 2.167555 14 1 0 1.508130 -1.141238 2.167925 15 6 0 -2.404469 0.000247 0.418527 16 6 0 -0.758450 -0.694920 -0.970560 17 6 0 -0.758576 0.694297 -0.971140 18 1 0 -2.200930 0.000652 1.498168 19 1 0 -0.506480 -1.345060 -1.791757 20 1 0 -0.506042 1.344025 -1.792461 21 1 0 -3.487778 0.000260 0.239511 22 8 0 -1.815918 -1.147971 -0.185157 23 8 0 -1.815806 1.148017 -0.185972 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100542 1.0126932 0.9486272 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 3.986726676465 1.329321903222 -1.373856753013 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 3.986726676465 1.329321903222 -1.373856753013 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 3.986726676465 1.329321903222 -1.373856753013 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.986726676465 1.329321903222 -1.373856753013 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 3.986275363542 -1.330951584244 -1.373093816627 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 3.986275363542 -1.330951584244 -1.373093816627 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 3.986275363542 -1.330951584244 -1.373093816627 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 3.986275363542 -1.330951584244 -1.373093816627 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.255615039503 -2.578546609078 0.148334317722 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 2.255615039503 -2.578546609078 0.148334317722 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 2.255615039503 -2.578546609078 0.148334317722 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.255615039503 -2.578546609078 0.148334317722 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.497670336337 -1.471325832326 2.677646391984 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 1.497670336337 -1.471325832326 2.677646391984 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 1.497670336337 -1.471325832326 2.677646391984 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.497670336337 -1.471325832326 2.677646391984 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 1.497909155935 1.473166387492 2.676738035221 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 1.497909155935 1.473166387492 2.676738035221 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 1.497909155935 1.473166387492 2.676738035221 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 1.497909155935 1.473166387492 2.676738035221 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 2.257017100117 2.578613785943 0.147083783958 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 2.257017100117 2.578613785943 0.147083783958 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 2.257017100117 2.578613785943 0.147083783958 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 2.257017100117 2.578613785943 0.147083783958 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 5.006606345985 2.350135852832 -2.839241884290 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 5.006606345985 2.350135852832 -2.839241884290 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 5.005795523645 -2.352980155514 -2.837868537554 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 5.005795523645 -2.352980155514 -2.837868537554 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 2.056170885385 -4.619817184317 -0.021915738009 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 2.056170885385 -4.619817184317 -0.021915738009 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -0.341524833218 -2.235230612083 3.243142132666 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -0.341524833218 -2.235230612083 3.243142132666 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -0.341400498081 2.237748652869 3.241014984905 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -0.341400498081 2.237748652869 3.241014984905 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 2.057961433772 4.619784879134 -0.024734531426 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 2.057961433772 4.619784879134 -0.024734531426 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 2.849668233849 2.159109136087 4.096084876938 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 2.849668233849 2.159109136087 4.096084876938 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 2.849953526091 -2.156626758772 4.096783777035 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 2.849953526091 -2.156626758772 4.096783777035 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -4.543787440509 0.000467680470 0.790902193900 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 -4.543787440509 0.000467680470 0.790902193900 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 -4.543787440509 0.000467680470 0.790902193900 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -4.543787440509 0.000467680470 0.790902193900 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -1.433262932459 -1.313209181588 -1.834091955965 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 -1.433262932459 -1.313209181588 -1.834091955965 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 -1.433262932459 -1.313209181588 -1.834091955965 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -1.433262932459 -1.313209181588 -1.834091955965 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 -1.433499948098 1.312030253780 -1.835187829377 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 -1.433499948098 1.312030253780 -1.835187829377 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 -1.433499948098 1.312030253780 -1.835187829377 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 -1.433499948098 1.312030253780 -1.835187829377 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 -4.159155825783 0.001232498662 2.831127038491 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 -4.159155825783 0.001232498662 2.831127038491 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 -0.957108914464 -2.541795217018 -3.385930938768 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 -0.957108914464 -2.541795217018 -3.385930938768 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 -0.956280716232 2.539839798789 -3.387260607853 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 -0.956280716232 2.539839798789 -3.387260607853 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 -6.590946113119 0.000491884585 0.452610455301 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 -6.590946113119 0.000491884585 0.452610455301 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 -3.431588231545 -2.169350062424 -0.349895181134 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 62 SP 3 bf 161 - 164 -3.431588231545 -2.169350062424 -0.349895181134 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 63 SP 1 bf 165 - 168 -3.431588231545 -2.169350062424 -0.349895181134 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 -3.431588231545 -2.169350062424 -0.349895181134 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 -3.431376662559 2.169438362763 -0.351436973148 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O23 Shell 66 SP 3 bf 176 - 179 -3.431376662559 2.169438362763 -0.351436973148 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O23 Shell 67 SP 1 bf 180 - 183 -3.431376662559 2.169438362763 -0.351436973148 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 -3.431376662559 2.169438362763 -0.351436973148 0.8000000000D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5225968816 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) = -500.488668959 A.U. after 2 cycles NFock= 2 Conv=0.76D-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= 1.05D-06 1.29D-04. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.07D-10 3.72D-06. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.87D-13 1.01D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.72D-16 3.26D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 405 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 -- -19.17685 -19.17682 -10.29231 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18644 -10.18641 -10.18036 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10713 -1.01317 -0.82908 -0.76590 Alpha occ. eigenvalues -- -0.73369 -0.72867 -0.64377 -0.61451 -0.60398 Alpha occ. eigenvalues -- -0.58467 -0.53236 -0.51151 -0.49417 -0.47020 Alpha occ. eigenvalues -- -0.44670 -0.44355 -0.44106 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38414 -0.37326 -0.35525 -0.34881 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28625 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00698 0.01018 0.08377 0.11232 0.11912 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16392 0.17145 0.17764 0.19270 0.19772 Alpha virt. eigenvalues -- 0.20300 0.22881 0.23611 0.24270 0.24913 Alpha virt. eigenvalues -- 0.30440 0.31361 0.32662 0.37011 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47794 0.49140 0.50827 0.52316 Alpha virt. eigenvalues -- 0.54651 0.54787 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60745 0.61336 0.61822 0.63632 0.66310 Alpha virt. eigenvalues -- 0.67864 0.71284 0.72295 0.74095 0.75192 Alpha virt. eigenvalues -- 0.77534 0.79576 0.79876 0.81066 0.82848 Alpha virt. eigenvalues -- 0.84199 0.85444 0.86452 0.88062 0.88447 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91380 0.93717 Alpha virt. eigenvalues -- 0.94028 0.95122 1.00797 1.01440 1.02297 Alpha virt. eigenvalues -- 1.02719 1.09205 1.09918 1.11414 1.14919 Alpha virt. eigenvalues -- 1.15181 1.18938 1.20406 1.25130 1.26444 Alpha virt. eigenvalues -- 1.36727 1.37043 1.39834 1.42716 1.43217 Alpha virt. eigenvalues -- 1.43861 1.47573 1.49205 1.52644 1.58530 Alpha virt. eigenvalues -- 1.63997 1.66107 1.72040 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77090 1.79420 1.86000 1.87774 1.88529 Alpha virt. eigenvalues -- 1.90843 1.93559 1.95824 1.97649 1.97828 Alpha virt. eigenvalues -- 1.98101 2.00055 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15 16 17 18 1 C -0.005863 0.001690 -0.000126 -0.022827 -0.016859 -0.000061 2 C 0.001687 -0.005870 -0.000126 -0.016945 -0.022849 -0.000061 3 C 0.002386 -0.039438 0.000261 0.109751 -0.006328 0.000713 4 C -0.034067 0.375823 -0.000444 -0.004141 -0.014428 0.000521 5 C 0.375831 -0.034059 -0.000445 -0.014411 -0.004106 0.000523 6 C -0.039442 0.002382 0.000261 -0.006321 0.109649 0.000712 7 H -0.000050 -0.000001 0.000000 -0.000074 0.000632 0.000000 8 H -0.000001 -0.000050 0.000000 0.000631 -0.000075 0.000000 9 H -0.000112 -0.000656 -0.000038 -0.008914 0.001101 0.000009 10 H 0.004405 -0.042568 -0.000289 -0.010493 0.000554 -0.001797 11 H -0.042578 0.004406 -0.000290 0.000554 -0.010509 -0.001800 12 H -0.000656 -0.000112 -0.000038 0.001098 -0.008900 0.000009 13 H 0.602113 -0.012450 -0.000014 0.000341 0.002063 0.000088 14 H -0.012450 0.602101 -0.000014 0.002066 0.000341 0.000088 15 C -0.000014 -0.000014 4.669086 -0.058174 -0.058167 0.360630 16 C 0.000341 0.002066 -0.058174 4.923762 0.490186 0.004882 17 C 0.002063 0.000341 -0.058167 0.490186 4.923661 0.004887 18 H 0.000088 0.000088 0.360630 0.004882 0.004887 0.665394 19 H 0.000003 -0.000059 0.005647 0.381024 -0.042179 -0.000394 20 H -0.000059 0.000003 0.005649 -0.042183 0.381021 -0.000393 21 H -0.000002 -0.000002 0.366199 0.003982 0.003979 -0.072749 22 O -0.000028 0.000029 0.255656 0.230603 -0.039160 -0.050903 23 O 0.000029 -0.000028 0.255613 -0.039162 0.230654 -0.050902 19 20 21 22 23 1 C 0.002106 -0.004214 0.000006 0.000474 0.000579 2 C -0.004216 0.002109 0.000006 0.000581 0.000474 3 C -0.018661 0.001041 -0.000074 -0.010805 -0.000389 4 C 0.000464 0.000286 0.000065 -0.004490 0.000322 5 C 0.000286 0.000460 0.000065 0.000319 -0.004495 6 C 0.001042 -0.018620 -0.000074 -0.000388 -0.010796 7 H 0.000020 0.000297 0.000000 0.000001 -0.000014 8 H 0.000298 0.000020 0.000000 -0.000014 0.000001 9 H -0.000382 -0.000034 0.000000 0.000524 -0.000011 10 H 0.000522 -0.000050 0.000258 0.013065 0.000123 11 H -0.000050 0.000522 0.000259 0.000123 0.013077 12 H -0.000034 -0.000378 0.000000 -0.000011 0.000524 13 H 0.000003 -0.000059 -0.000002 -0.000028 0.000029 14 H -0.000059 0.000003 -0.000002 0.000029 -0.000028 15 C 0.005647 0.005649 0.366199 0.255656 0.255613 16 C 0.381024 -0.042183 0.003982 0.230603 -0.039162 17 C -0.042179 0.381021 0.003979 -0.039160 0.230654 18 H -0.000394 -0.000393 -0.072749 -0.050903 -0.050902 19 H 0.540756 -0.000192 0.000082 -0.036736 0.002500 20 H -0.000192 0.540690 0.000081 0.002501 -0.036731 21 H 0.000082 0.000081 0.618344 -0.035481 -0.035477 22 O -0.036736 0.002501 -0.035481 8.190639 -0.042474 23 O 0.002500 -0.036731 -0.035477 -0.042474 8.190554 Mulliken charges: 1 1 C -0.110658 2 C -0.110664 3 C -0.149483 4 C -0.285482 5 C -0.285526 6 C -0.149472 7 H 0.115828 8 H 0.115824 9 H 0.122812 10 H 0.146519 11 H 0.146528 12 H 0.122801 13 H 0.146375 14 H 0.146379 15 C 0.199162 16 C 0.074764 17 C 0.074830 18 H 0.140605 19 H 0.168153 20 H 0.168172 21 H 0.150532 22 O -0.474026 23 O -0.473972 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005170 2 C 0.005160 3 C -0.026672 4 C 0.007415 5 C 0.007377 6 C -0.026670 15 C 0.490299 16 C 0.242917 17 C 0.243002 22 O -0.474026 23 O -0.473972 APT charges: 1 1 C -0.098973 2 C -0.099410 3 C 0.123663 4 C 0.068953 5 C 0.068949 6 C 0.123378 7 H 0.001902 8 H 0.001922 9 H -0.027093 10 H -0.021304 11 H -0.021298 12 H -0.027100 13 H -0.041905 14 H -0.041897 15 C 0.788445 16 C 0.345645 17 C 0.345913 18 H -0.070682 19 H 0.008098 20 H 0.008149 21 H -0.078396 22 O -0.678350 23 O -0.678609 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.097071 2 C -0.097488 3 C 0.096570 4 C 0.005752 5 C 0.005746 6 C 0.096279 15 C 0.639368 16 C 0.353743 17 C 0.354062 22 O -0.678350 23 O -0.678609 Electronic spatial extent (au): = 1462.9383 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2919 Y= 0.0004 Z= -0.2504 Tot= 0.3846 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0586 YY= -66.2586 ZZ= -61.0978 XY= -0.0011 XZ= -2.5913 YZ= 0.0016 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5869 YY= -1.7870 ZZ= 3.3739 XY= -0.0011 XZ= -2.5913 YZ= 0.0016 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3444 YYY= -0.0036 ZZZ= -4.5867 XYY= 4.5873 XXY= 0.0056 XXZ= 2.3254 XZZ= -4.2953 YZZ= 0.0020 YYZ= -4.6289 XYZ= -0.0040 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.4022 YYYY= -454.0308 ZZZZ= -400.8071 XXXY= -0.0133 XXXZ= -25.2340 YYYX= 0.0009 YYYZ= 0.0012 ZZZX= 1.4104 ZZZY= -0.0082 XXYY= -270.3243 XXZZ= -230.4656 YYZZ= -137.0199 XXYZ= 0.0082 YYXZ= -2.4750 ZZXY= 0.0022 N-N= 6.505225968816D+02 E-N=-2.466013767260D+03 KE= 4.958562935201D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176850 29.026249 2 O -19.176817 29.026260 3 O -10.292310 15.888382 4 O -10.238599 15.880971 5 O -10.238017 15.892085 6 O -10.186437 15.889490 7 O -10.186410 15.885026 8 O -10.180363 15.882763 9 O -10.180186 15.889177 10 O -10.169362 15.876090 11 O -10.168859 15.885789 12 O -1.107126 2.296509 13 O -1.013173 2.785701 14 O -0.829084 1.400510 15 O -0.765898 1.721634 16 O -0.733689 1.473760 17 O -0.728675 1.513921 18 O -0.643769 1.895178 19 O -0.614510 1.756408 20 O -0.603977 1.457277 21 O -0.584675 1.408520 22 O -0.532357 1.336069 23 O -0.511507 1.178771 24 O -0.494175 0.996072 25 O -0.470196 1.352483 26 O -0.446704 1.573935 27 O -0.443555 1.142218 28 O -0.441062 1.574490 29 O -0.405576 1.357473 30 O -0.397902 1.212947 31 O -0.389630 1.719086 32 O -0.384144 1.292309 33 O -0.373262 1.574604 34 O -0.355250 2.367392 35 O -0.348812 1.413685 36 O -0.328576 1.796833 37 O -0.319424 1.469871 38 O -0.317079 1.391341 39 O -0.286252 1.368570 40 O -0.198000 1.279613 41 O -0.185601 1.798681 42 V -0.006977 1.479623 43 V 0.010181 1.673664 44 V 0.083769 0.939868 45 V 0.112318 0.984331 46 V 0.119120 1.771724 47 V 0.122466 1.841622 48 V 0.123158 1.000152 49 V 0.135169 1.073539 50 V 0.144246 1.535749 51 V 0.145263 1.041255 52 V 0.163925 1.653015 53 V 0.171448 1.388954 54 V 0.177644 1.367545 55 V 0.192704 1.270969 56 V 0.197720 2.353031 57 V 0.203004 1.219677 58 V 0.228813 1.314962 59 V 0.236115 1.143404 60 V 0.242695 1.411905 61 V 0.249130 1.439855 62 V 0.304401 1.683434 63 V 0.313614 1.479600 64 V 0.326622 1.752506 65 V 0.370111 2.525422 66 V 0.432155 1.929602 67 V 0.473978 1.814192 68 V 0.477944 1.842596 69 V 0.491399 1.615896 70 V 0.508272 2.036054 71 V 0.523157 2.095912 72 V 0.546506 2.522692 73 V 0.547872 1.755717 74 V 0.548669 2.108028 75 V 0.568897 2.371409 76 V 0.579354 2.171802 77 V 0.607446 2.323649 78 V 0.613359 1.951017 79 V 0.618222 1.942369 80 V 0.636317 2.359064 81 V 0.663101 2.521634 82 V 0.678638 2.532029 83 V 0.712839 2.399730 84 V 0.722948 2.418594 85 V 0.740950 2.512551 86 V 0.751916 2.579601 87 V 0.775339 2.173976 88 V 0.795757 2.393436 89 V 0.798762 2.614820 90 V 0.810661 2.533638 91 V 0.828479 2.500892 92 V 0.841992 2.285381 93 V 0.854436 2.766167 94 V 0.864519 2.706302 95 V 0.880619 2.597235 96 V 0.884471 2.489006 97 V 0.885197 2.711098 98 V 0.887091 2.868000 99 V 0.898057 2.577374 100 V 0.913801 2.700590 101 V 0.937174 2.656078 102 V 0.940278 2.589278 103 V 0.951221 2.714832 104 V 1.007968 2.256236 105 V 1.014398 2.335446 106 V 1.022973 2.836241 107 V 1.027191 2.465835 108 V 1.092045 3.076248 109 V 1.099176 2.655354 110 V 1.114143 2.822305 111 V 1.149190 2.615966 112 V 1.151809 2.999926 113 V 1.189378 2.470829 114 V 1.204062 2.547916 115 V 1.251298 2.394834 116 V 1.264444 2.522738 117 V 1.367271 2.620185 118 V 1.370431 2.851945 119 V 1.398344 2.557563 120 V 1.427158 2.655801 121 V 1.432168 2.569783 122 V 1.438605 2.643333 123 V 1.475733 2.604470 124 V 1.492054 2.727513 125 V 1.526436 2.731790 126 V 1.585305 2.729158 127 V 1.639972 2.848225 128 V 1.661073 2.867751 129 V 1.720400 2.847929 130 V 1.723417 2.955680 131 V 1.758449 2.889988 132 V 1.770896 3.084121 133 V 1.794202 3.089679 134 V 1.859996 3.080301 135 V 1.877739 3.223170 136 V 1.885291 3.368955 137 V 1.908433 3.243741 138 V 1.935588 3.247648 139 V 1.958243 3.420396 140 V 1.976491 3.549541 141 V 1.978280 3.713149 142 V 1.981006 3.536722 143 V 2.000548 3.502655 144 V 2.019345 3.666120 145 V 2.041527 3.521304 146 V 2.088855 3.490862 147 V 2.120258 3.689687 148 V 2.140780 3.517664 149 V 2.160266 3.640909 150 V 2.230028 3.505796 151 V 2.254890 3.549557 152 V 2.262094 3.557704 153 V 2.279786 3.600078 154 V 2.291937 3.680182 155 V 2.309522 3.817476 156 V 2.318515 3.601867 157 V 2.371180 3.779065 158 V 2.401492 3.844875 159 V 2.434364 3.875187 160 V 2.448046 3.771086 161 V 2.451423 3.854443 162 V 2.484060 3.927443 163 V 2.522274 3.909371 164 V 2.545401 4.007236 165 V 2.598869 4.362495 166 V 2.627360 4.427674 167 V 2.645162 4.262089 168 V 2.675716 4.223320 169 V 2.692961 4.304425 170 V 2.694419 4.369125 171 V 2.736160 4.291609 172 V 2.765836 4.302924 173 V 2.803847 4.577468 174 V 2.866822 4.485872 175 V 2.879868 4.651796 176 V 2.944552 4.768070 177 V 3.105787 4.916536 178 V 3.131140 4.838646 179 V 4.006180 10.862389 180 V 4.105673 10.794414 181 V 4.127679 10.147678 182 V 4.252013 10.394793 183 V 4.268109 10.249949 184 V 4.362041 10.479330 185 V 4.370214 10.258817 186 V 4.448550 10.340451 187 V 4.489379 10.367802 188 V 4.649642 10.705345 189 V 4.874502 11.552498 Total kinetic energy from orbitals= 4.958562935201D+02 Exact polarizability: 121.195 -0.005 96.577 -6.400 0.002 86.091 Approx polarizability: 204.024 -0.023 180.116 -8.212 -0.005 127.239 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 --- -528.9544 -6.1580 -0.0011 -0.0010 -0.0006 2.3613 Low frequencies --- 12.7538 98.5128 123.2363 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.5933354 5.1140002 9.0118938 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 -- -528.9543 98.5072 123.2320 Red. masses -- 6.9477 4.2688 2.4714 Frc consts -- 1.1453 0.0244 0.0221 IR Inten -- 0.4146 0.0098 10.0871 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.03 -0.08 0.09 0.02 -0.02 0.00 0.02 2 6 0.01 -0.06 0.03 0.08 0.09 -0.02 -0.02 0.00 0.02 3 6 0.33 -0.08 0.14 0.19 -0.06 -0.01 -0.01 0.00 0.03 4 6 0.00 0.00 -0.02 0.07 -0.15 -0.02 0.03 0.00 0.04 5 6 0.00 0.00 -0.02 -0.07 -0.15 0.02 0.03 0.00 0.04 6 6 0.33 0.08 0.14 -0.19 -0.06 0.01 -0.01 0.00 0.03 7 1 -0.16 -0.01 -0.14 -0.14 0.17 0.03 -0.03 0.00 0.01 8 1 -0.16 0.01 -0.14 0.14 0.17 -0.03 -0.03 0.00 0.01 9 1 0.16 -0.06 0.05 0.31 -0.06 -0.07 -0.02 0.00 0.03 10 1 -0.03 -0.01 -0.14 0.09 -0.24 -0.08 0.04 -0.01 0.08 11 1 -0.03 0.01 -0.14 -0.09 -0.24 0.08 0.04 0.01 0.08 12 1 0.16 0.06 0.05 -0.31 -0.06 0.07 -0.02 0.00 0.03 13 1 -0.11 -0.02 0.10 -0.07 -0.10 -0.02 0.06 -0.01 0.02 14 1 -0.11 0.02 0.11 0.07 -0.10 0.02 0.05 0.01 0.02 15 6 -0.04 0.00 0.01 0.00 0.18 0.00 0.18 0.00 0.15 16 6 -0.28 0.10 -0.20 -0.05 -0.06 0.06 0.00 0.00 -0.02 17 6 -0.28 -0.10 -0.20 0.05 -0.06 -0.06 0.00 0.00 -0.02 18 1 -0.04 0.00 0.01 0.00 0.30 0.00 0.67 0.00 0.06 19 1 0.23 -0.15 0.19 -0.07 -0.18 0.15 0.04 0.00 -0.01 20 1 0.23 0.15 0.19 0.07 -0.18 -0.15 0.04 0.00 -0.01 21 1 -0.04 0.00 0.01 0.00 0.18 0.00 0.11 0.00 0.63 22 8 -0.03 -0.02 0.03 -0.03 0.08 0.15 -0.09 0.01 -0.13 23 8 -0.03 0.02 0.03 0.03 0.08 -0.15 -0.09 -0.01 -0.13 4 5 6 A A A Frequencies -- 135.1213 172.9556 199.8734 Red. masses -- 4.5112 4.0383 1.8502 Frc consts -- 0.0485 0.0712 0.0435 IR Inten -- 0.0264 0.4464 0.0461 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.02 -0.08 -0.05 0.00 -0.06 0.02 -0.03 0.02 2 6 0.08 -0.02 0.08 -0.05 0.00 -0.06 -0.02 -0.03 -0.02 3 6 0.21 -0.07 0.16 0.04 0.00 0.06 0.00 -0.02 0.01 4 6 -0.03 0.01 0.05 0.21 0.00 0.11 0.16 0.01 0.05 5 6 0.03 0.01 -0.05 0.21 0.00 0.11 -0.16 0.01 -0.05 6 6 -0.21 -0.07 -0.16 0.04 0.00 0.06 0.00 -0.02 -0.01 7 1 -0.16 -0.05 -0.15 -0.15 0.00 -0.13 0.06 -0.02 0.06 8 1 0.16 -0.05 0.15 -0.15 0.00 -0.13 -0.06 -0.02 -0.06 9 1 0.28 -0.08 0.22 0.04 0.00 0.07 -0.03 -0.01 0.02 10 1 -0.10 0.05 -0.13 0.24 0.02 0.23 0.31 -0.16 0.31 11 1 0.10 0.05 0.13 0.24 -0.02 0.23 -0.31 -0.16 -0.31 12 1 -0.28 -0.08 -0.22 0.04 0.00 0.07 0.03 -0.01 -0.02 13 1 0.20 0.04 -0.23 0.30 0.01 0.02 -0.42 0.21 0.10 14 1 -0.20 0.04 0.23 0.30 -0.01 0.02 0.42 0.21 -0.10 15 6 0.00 -0.02 0.00 -0.19 0.00 -0.15 0.00 0.00 0.00 16 6 -0.06 0.07 -0.09 0.02 0.00 0.09 -0.01 0.02 0.00 17 6 0.06 0.07 0.09 0.02 0.00 0.09 0.01 0.02 0.00 18 1 0.00 -0.21 0.00 -0.30 0.00 -0.13 0.00 -0.05 0.00 19 1 0.09 0.09 -0.06 0.09 0.01 0.10 0.00 0.03 -0.01 20 1 -0.09 0.09 0.06 0.09 -0.01 0.10 0.00 0.03 0.01 21 1 0.00 0.06 0.00 -0.17 0.00 -0.27 0.00 0.05 0.00 22 8 -0.08 0.02 -0.18 -0.12 0.00 -0.09 -0.04 0.01 -0.05 23 8 0.08 0.02 0.18 -0.12 0.00 -0.09 0.04 0.01 0.05 7 8 9 A A A Frequencies -- 244.3114 278.3897 369.6455 Red. masses -- 6.9596 4.5422 3.0235 Frc consts -- 0.2447 0.2074 0.2434 IR Inten -- 0.3916 0.2556 0.6289 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.12 0.03 0.25 0.00 0.08 0.04 0.00 0.12 2 6 -0.02 0.12 -0.03 0.25 0.00 0.08 0.04 0.00 0.12 3 6 -0.06 0.10 -0.08 0.05 0.01 -0.10 -0.12 0.01 -0.04 4 6 -0.04 0.08 -0.05 0.00 0.00 -0.11 0.13 0.00 0.04 5 6 0.04 0.08 0.05 0.00 0.00 -0.11 0.13 0.00 0.04 6 6 0.06 0.10 0.08 0.05 -0.01 -0.10 -0.12 -0.01 -0.04 7 1 0.02 0.14 0.05 0.46 0.00 0.23 0.15 -0.02 0.18 8 1 -0.02 0.14 -0.05 0.46 0.00 0.23 0.15 0.02 0.18 9 1 0.00 0.09 -0.06 0.08 0.01 -0.12 -0.20 0.03 -0.08 10 1 -0.05 0.10 -0.06 -0.01 0.00 -0.14 0.19 0.01 0.28 11 1 0.05 0.10 0.06 -0.01 0.00 -0.14 0.19 -0.01 0.28 12 1 0.00 0.09 0.06 0.08 -0.01 -0.12 -0.20 -0.03 -0.08 13 1 0.05 0.01 0.07 -0.02 -0.01 -0.09 0.32 0.00 -0.15 14 1 -0.05 0.01 -0.07 -0.02 0.01 -0.09 0.32 0.00 -0.15 15 6 0.00 0.05 0.00 -0.13 0.00 0.05 0.00 0.00 -0.01 16 6 -0.12 -0.25 0.00 -0.05 -0.01 0.12 -0.12 0.00 -0.16 17 6 0.12 -0.25 0.00 -0.05 0.01 0.12 -0.12 0.00 -0.16 18 1 0.00 -0.08 0.00 -0.04 0.00 0.04 -0.05 0.00 0.00 19 1 -0.22 -0.31 0.01 -0.08 0.03 0.07 -0.18 -0.01 -0.17 20 1 0.22 -0.31 -0.01 -0.08 -0.03 0.07 -0.18 0.01 -0.17 21 1 0.00 0.35 0.00 -0.14 0.00 0.13 0.01 0.00 -0.07 22 8 -0.31 -0.06 -0.10 -0.17 0.01 -0.01 0.03 -0.01 0.03 23 8 0.31 -0.06 0.10 -0.17 -0.01 -0.01 0.03 0.01 0.03 10 11 12 A A A Frequencies -- 507.8312 539.4904 592.9265 Red. masses -- 4.7182 4.0273 3.8956 Frc consts -- 0.7169 0.6906 0.8069 IR Inten -- 6.5672 0.8417 0.0389 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.04 -0.20 0.21 0.14 0.00 0.04 -0.07 0.16 2 6 0.14 0.04 0.20 -0.21 0.14 0.00 -0.03 -0.06 -0.16 3 6 -0.11 0.05 -0.02 -0.02 0.03 0.14 0.11 -0.03 -0.01 4 6 -0.02 -0.11 0.05 -0.03 -0.15 0.16 0.01 0.07 -0.04 5 6 0.02 -0.11 -0.05 0.03 -0.15 -0.16 -0.01 0.06 0.05 6 6 0.11 0.05 0.02 0.02 0.03 -0.14 -0.10 -0.04 0.01 7 1 -0.31 -0.03 -0.37 0.45 0.05 0.11 0.18 0.04 0.33 8 1 0.31 -0.03 0.37 -0.45 0.05 -0.11 -0.18 0.04 -0.33 9 1 0.03 0.03 -0.06 0.01 0.05 -0.10 -0.05 -0.02 0.02 10 1 0.02 -0.10 0.17 -0.08 -0.09 0.12 -0.05 0.08 -0.25 11 1 -0.02 -0.10 -0.17 0.08 -0.09 -0.12 0.05 0.08 0.25 12 1 -0.03 0.03 0.06 -0.01 0.05 0.10 0.05 -0.02 -0.02 13 1 -0.10 -0.10 0.06 0.09 -0.09 -0.25 0.17 0.03 -0.11 14 1 0.10 -0.10 -0.06 -0.09 -0.09 0.25 -0.17 0.03 0.12 15 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 16 6 0.20 0.00 0.17 0.00 0.00 0.03 0.19 0.00 0.18 17 6 -0.20 0.00 -0.17 0.00 0.00 -0.03 -0.19 0.00 -0.18 18 1 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 19 1 0.13 0.03 0.12 0.10 -0.05 0.11 0.23 -0.04 0.23 20 1 -0.13 0.03 -0.12 -0.10 -0.05 -0.11 -0.24 -0.04 -0.23 21 1 0.00 0.05 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 22 8 -0.06 0.03 -0.06 -0.01 -0.01 -0.01 -0.05 0.03 -0.06 23 8 0.06 0.03 0.06 0.01 -0.01 0.01 0.05 0.03 0.06 13 14 15 A A A Frequencies -- 595.6488 707.4181 745.6971 Red. masses -- 5.4317 1.2354 5.6449 Frc consts -- 1.1354 0.3643 1.8494 IR Inten -- 0.8930 31.6184 1.8736 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.03 -0.17 -0.04 -0.02 -0.04 0.03 0.01 0.04 2 6 0.14 0.03 -0.17 -0.04 0.02 -0.04 0.03 -0.01 0.04 3 6 0.01 0.31 0.02 0.01 -0.05 0.01 0.01 -0.01 0.01 4 6 -0.05 0.05 0.20 0.00 0.00 0.02 0.02 -0.01 0.00 5 6 -0.05 -0.05 0.20 0.00 0.00 0.02 0.02 0.01 0.00 6 6 0.02 -0.31 0.02 0.01 0.05 0.01 0.01 0.01 0.01 7 1 0.03 0.21 -0.08 0.31 0.03 0.24 -0.27 -0.07 -0.22 8 1 0.03 -0.21 -0.07 0.31 -0.03 0.24 -0.27 0.07 -0.22 9 1 0.04 0.30 0.09 0.39 -0.11 0.24 -0.20 0.02 -0.13 10 1 -0.09 -0.04 -0.03 0.00 0.02 0.02 -0.03 0.04 -0.07 11 1 -0.09 0.04 -0.04 0.00 -0.02 0.02 -0.03 -0.04 -0.07 12 1 0.04 -0.30 0.09 0.39 0.11 0.24 -0.20 -0.02 -0.13 13 1 -0.14 0.11 0.20 -0.01 0.01 0.02 -0.05 0.04 0.05 14 1 -0.14 -0.11 0.19 -0.01 -0.01 0.02 -0.05 -0.04 0.05 15 6 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.13 0.00 0.13 16 6 -0.06 -0.02 -0.08 0.01 -0.02 -0.03 0.09 0.02 -0.09 17 6 -0.05 0.02 -0.07 0.01 0.02 -0.03 0.09 -0.02 -0.09 18 1 -0.02 0.00 0.01 -0.03 0.00 0.02 -0.26 0.00 0.18 19 1 -0.21 0.00 -0.15 -0.26 0.06 -0.19 -0.14 -0.22 0.04 20 1 -0.20 0.00 -0.14 -0.26 -0.06 -0.19 -0.14 0.22 0.04 21 1 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.15 0.00 0.10 22 8 -0.01 0.00 0.01 -0.01 0.04 0.00 0.00 0.36 0.00 23 8 -0.01 -0.01 0.01 -0.01 -0.04 0.00 0.00 -0.36 0.00 16 17 18 A A A Frequencies -- 782.9346 811.9936 834.9579 Red. masses -- 1.2026 1.8130 1.4819 Frc consts -- 0.4343 0.7043 0.6087 IR Inten -- 8.7149 0.0035 19.2611 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.03 -0.10 -0.04 -0.02 0.06 0.01 0.00 2 6 0.03 0.00 0.03 0.10 -0.04 0.03 -0.06 0.01 0.00 3 6 0.02 -0.05 0.00 0.02 0.06 0.01 -0.02 -0.02 -0.01 4 6 0.03 -0.03 0.02 0.03 -0.02 0.03 -0.02 0.01 -0.06 5 6 0.03 0.03 0.02 -0.03 -0.02 -0.03 0.02 0.01 0.06 6 6 0.02 0.05 0.00 -0.02 0.06 -0.01 0.02 -0.02 0.01 7 1 -0.22 -0.09 -0.21 0.15 0.00 0.17 -0.14 -0.04 -0.18 8 1 -0.22 0.09 -0.21 -0.15 0.00 -0.17 0.14 -0.05 0.18 9 1 -0.06 -0.03 -0.08 -0.47 0.14 -0.25 0.17 -0.05 0.10 10 1 -0.07 0.09 -0.16 0.00 -0.04 -0.10 0.03 -0.02 0.05 11 1 -0.07 -0.09 -0.16 0.00 -0.04 0.11 -0.03 -0.01 -0.05 12 1 -0.06 0.03 -0.08 0.47 0.14 0.25 -0.17 -0.05 -0.10 13 1 -0.15 0.12 0.15 0.06 -0.03 -0.11 -0.07 -0.02 0.15 14 1 -0.15 -0.12 0.15 -0.06 -0.03 0.11 0.07 -0.01 -0.15 15 6 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 -0.03 0.00 16 6 0.01 -0.02 0.00 -0.08 0.07 0.02 -0.08 0.06 0.05 17 6 0.01 0.02 0.00 0.08 0.07 -0.02 0.08 0.06 -0.05 18 1 0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.06 0.00 19 1 -0.36 0.21 -0.32 0.18 -0.05 0.21 0.36 -0.21 0.42 20 1 -0.37 -0.21 -0.32 -0.17 -0.05 -0.21 -0.36 -0.21 -0.42 21 1 0.00 0.00 0.01 0.00 0.03 0.00 0.00 -0.08 0.00 22 8 -0.01 -0.03 0.00 -0.04 -0.05 0.03 0.00 -0.01 -0.01 23 8 -0.01 0.03 0.00 0.04 -0.05 -0.03 0.00 -0.01 0.01 19 20 21 A A A Frequencies -- 840.1823 855.6421 875.7954 Red. masses -- 2.2423 1.4325 3.2583 Frc consts -- 0.9326 0.6179 1.4725 IR Inten -- 0.0202 0.2021 20.3065 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.05 -0.01 0.01 -0.04 0.04 0.02 0.03 2 6 -0.05 0.01 0.05 -0.02 -0.01 -0.04 -0.04 0.02 -0.03 3 6 -0.03 0.08 0.05 -0.02 -0.05 -0.05 0.00 -0.04 -0.01 4 6 0.11 0.14 -0.10 0.04 -0.06 0.08 -0.02 0.01 0.01 5 6 0.11 -0.14 -0.10 0.04 0.06 0.08 0.02 0.01 -0.01 6 6 -0.03 -0.08 0.05 -0.02 0.05 -0.05 0.00 -0.04 0.01 7 1 -0.03 0.02 0.09 0.26 -0.01 0.14 -0.13 0.01 -0.10 8 1 -0.03 -0.02 0.09 0.26 0.01 0.15 0.13 0.01 0.10 9 1 -0.01 0.07 0.24 -0.14 -0.03 -0.18 0.21 -0.07 0.09 10 1 -0.08 0.41 -0.35 -0.13 0.17 -0.17 -0.01 0.04 0.05 11 1 -0.08 -0.41 -0.35 -0.13 -0.17 -0.17 0.01 0.04 -0.05 12 1 -0.01 -0.07 0.24 -0.14 0.03 -0.18 -0.21 -0.07 -0.09 13 1 -0.21 0.15 0.06 -0.22 0.31 0.21 0.00 0.03 0.00 14 1 -0.21 -0.15 0.06 -0.22 -0.31 0.21 0.00 0.03 0.00 15 6 0.00 0.00 0.01 0.01 0.00 0.00 0.00 -0.12 0.00 16 6 0.00 0.00 -0.01 -0.01 0.01 -0.01 0.00 0.17 0.08 17 6 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.17 -0.08 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 19 1 0.04 -0.04 0.03 0.18 -0.12 0.16 -0.35 0.38 -0.20 20 1 0.04 0.04 0.03 0.18 0.12 0.16 0.35 0.38 0.20 21 1 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.16 0.00 22 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 0.11 23 8 0.00 0.01 0.00 0.00 0.00 0.00 0.13 -0.11 -0.11 22 23 24 A A A Frequencies -- 924.8136 948.4795 961.8779 Red. masses -- 2.2220 3.1703 1.2946 Frc consts -- 1.1197 1.6804 0.7057 IR Inten -- 0.6381 48.5509 1.5873 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 -0.04 0.02 0.01 0.04 0.03 -0.02 0.04 2 6 -0.04 -0.04 0.04 -0.02 0.01 -0.04 0.03 0.03 0.05 3 6 0.02 0.12 0.09 0.00 -0.03 -0.02 -0.05 0.01 -0.06 4 6 0.05 -0.04 -0.14 -0.01 0.01 0.04 0.00 -0.04 0.02 5 6 -0.05 -0.04 0.14 0.01 0.01 -0.04 0.00 0.04 0.02 6 6 -0.01 0.12 -0.09 0.00 -0.03 0.02 -0.05 -0.01 -0.06 7 1 0.22 -0.24 -0.07 -0.22 0.04 -0.11 -0.24 -0.09 -0.19 8 1 -0.22 -0.24 0.07 0.22 0.04 0.11 -0.25 0.10 -0.20 9 1 0.05 0.11 0.25 -0.06 -0.02 -0.08 0.50 -0.07 0.15 10 1 0.09 -0.24 -0.28 -0.02 0.06 0.06 -0.03 0.02 -0.01 11 1 -0.09 -0.24 0.28 0.02 0.06 -0.06 -0.03 -0.01 -0.01 12 1 -0.05 0.11 -0.25 0.05 -0.02 0.08 0.50 0.07 0.15 13 1 -0.05 -0.20 0.21 0.00 0.05 -0.05 -0.02 0.15 -0.02 14 1 0.05 -0.20 -0.21 0.00 0.05 0.05 -0.01 -0.15 -0.02 15 6 0.00 0.06 0.00 0.00 0.32 0.00 -0.01 0.00 0.01 16 6 0.03 0.00 -0.01 0.04 0.01 -0.03 0.00 -0.03 -0.03 17 6 -0.03 0.00 0.01 -0.04 0.01 0.03 0.00 0.03 -0.03 18 1 0.00 0.05 0.00 0.00 0.19 0.00 -0.02 0.00 0.01 19 1 -0.01 0.11 -0.11 0.39 0.20 -0.06 0.12 -0.20 0.15 20 1 0.01 0.10 0.11 -0.39 0.20 0.06 0.12 0.20 0.15 21 1 0.00 0.13 0.00 0.00 0.47 0.00 0.00 0.00 0.00 22 8 -0.01 -0.04 0.01 0.03 -0.16 -0.03 -0.01 -0.02 0.01 23 8 0.01 -0.04 -0.01 -0.03 -0.16 0.03 -0.01 0.02 0.01 25 26 27 A A A Frequencies -- 962.4823 1006.9269 1012.1110 Red. masses -- 1.7849 5.4115 1.7602 Frc consts -- 0.9742 3.2327 1.0624 IR Inten -- 12.8687 19.5931 7.3857 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 -0.12 0.00 0.00 0.03 0.08 0.06 -0.05 2 6 0.03 0.04 0.12 0.00 0.01 0.03 -0.08 0.06 0.05 3 6 -0.01 -0.10 -0.02 -0.02 0.03 -0.04 0.05 -0.09 0.04 4 6 -0.02 0.04 -0.06 0.01 -0.02 0.01 0.02 0.03 -0.08 5 6 0.02 0.04 0.06 0.01 0.02 0.01 -0.02 0.03 0.08 6 6 0.01 -0.10 0.02 -0.02 -0.03 -0.04 -0.05 -0.09 -0.04 7 1 0.52 0.13 0.33 -0.09 -0.01 -0.04 -0.15 -0.02 -0.27 8 1 -0.51 0.13 -0.32 -0.09 0.01 -0.04 0.15 -0.03 0.27 9 1 0.12 -0.11 -0.01 0.23 -0.01 0.02 -0.49 0.00 -0.33 10 1 0.02 0.06 0.09 -0.02 0.04 0.00 0.04 0.01 -0.05 11 1 -0.02 0.06 -0.09 -0.02 -0.04 0.00 -0.04 0.01 0.05 12 1 -0.14 -0.12 0.00 0.24 0.01 0.03 0.48 0.00 0.33 13 1 -0.06 0.07 0.12 -0.04 0.12 0.00 -0.01 0.05 0.06 14 1 0.06 0.08 -0.12 -0.04 -0.12 0.00 0.01 0.05 -0.06 15 6 0.00 0.03 0.00 0.27 0.00 -0.27 0.00 -0.02 0.00 16 6 0.01 0.02 0.01 -0.21 0.06 0.18 0.02 -0.02 0.01 17 6 -0.01 0.01 -0.01 -0.21 -0.06 0.18 -0.02 -0.02 -0.01 18 1 0.00 0.03 0.00 0.26 0.00 -0.27 0.00 0.00 0.00 19 1 0.07 0.04 0.01 -0.15 0.24 0.08 -0.08 0.01 -0.05 20 1 -0.08 0.04 -0.01 -0.15 -0.24 0.08 0.08 0.01 0.05 21 1 0.00 0.06 0.00 0.27 0.00 -0.26 0.00 -0.02 0.00 22 8 0.00 -0.02 0.00 0.05 0.16 -0.02 -0.01 0.01 0.00 23 8 0.00 -0.02 0.00 0.05 -0.16 -0.02 0.01 0.01 0.00 28 29 30 A A A Frequencies -- 1022.2489 1053.6149 1071.0832 Red. masses -- 2.7676 1.9945 2.0416 Frc consts -- 1.7040 1.3045 1.3800 IR Inten -- 5.1593 5.9491 97.2720 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.11 0.07 0.03 0.02 -0.06 0.01 0.03 0.00 2 6 -0.11 0.11 0.07 -0.03 0.02 0.06 0.01 -0.03 0.00 3 6 0.05 0.13 0.02 -0.07 -0.04 -0.05 -0.03 0.00 -0.04 4 6 0.03 -0.15 -0.06 0.17 0.01 0.01 -0.01 0.01 0.02 5 6 0.03 0.15 -0.06 -0.17 0.01 -0.01 -0.01 -0.01 0.02 6 6 0.05 -0.13 0.02 0.07 -0.04 0.05 -0.03 0.00 -0.04 7 1 0.03 -0.07 0.21 0.00 0.01 -0.08 -0.05 0.08 -0.01 8 1 0.03 0.07 0.21 0.00 0.01 0.08 -0.05 -0.08 -0.01 9 1 0.15 0.17 -0.33 0.13 -0.07 0.06 0.14 -0.03 0.08 10 1 0.05 -0.32 -0.23 -0.02 0.13 -0.44 -0.03 0.10 0.06 11 1 0.05 0.32 -0.23 0.02 0.13 0.44 -0.03 -0.10 0.06 12 1 0.15 -0.17 -0.33 -0.13 -0.07 -0.06 0.14 0.03 0.08 13 1 0.03 0.17 -0.06 0.25 -0.05 -0.38 0.00 0.12 -0.05 14 1 0.03 -0.17 -0.06 -0.25 -0.05 0.38 0.00 -0.12 -0.05 15 6 -0.03 0.00 0.03 0.00 0.02 0.00 -0.12 0.00 0.13 16 6 0.01 0.02 0.00 -0.03 0.01 0.03 -0.04 0.11 0.03 17 6 0.01 -0.02 0.00 0.03 0.01 -0.03 -0.04 -0.11 0.03 18 1 -0.01 0.00 0.02 0.00 -0.05 0.00 -0.09 0.00 0.11 19 1 -0.01 0.13 -0.09 -0.06 0.00 0.03 0.29 0.50 -0.16 20 1 -0.01 -0.13 -0.08 0.06 0.00 -0.03 0.29 -0.50 -0.16 21 1 -0.03 0.00 0.03 0.00 -0.02 0.00 -0.12 0.00 0.11 22 8 0.01 0.00 -0.01 0.02 -0.01 -0.01 0.08 0.00 -0.06 23 8 0.01 0.00 -0.01 -0.02 -0.01 0.01 0.08 0.00 -0.06 31 32 33 A A A Frequencies -- 1095.2422 1111.4625 1158.0968 Red. masses -- 3.1510 1.7231 1.4830 Frc consts -- 2.2270 1.2541 1.1719 IR Inten -- 0.6335 0.6261 6.9877 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.01 0.04 0.10 -0.03 0.00 0.00 0.00 2 6 0.02 -0.01 -0.01 0.04 -0.10 -0.03 0.00 0.00 0.00 3 6 0.02 0.01 0.02 -0.04 0.00 0.06 0.00 0.00 0.00 4 6 -0.04 0.00 -0.01 0.02 -0.11 -0.05 0.00 0.00 0.00 5 6 0.04 0.00 0.01 0.02 0.11 -0.05 0.00 0.00 0.00 6 6 -0.02 0.01 -0.02 -0.04 0.00 0.06 0.00 0.00 0.00 7 1 0.01 -0.01 0.02 -0.13 0.47 0.10 0.01 -0.02 -0.01 8 1 -0.01 -0.01 -0.02 -0.13 -0.47 0.10 0.01 0.02 -0.01 9 1 -0.04 0.03 -0.01 -0.10 -0.03 0.31 -0.02 0.00 0.02 10 1 0.01 -0.05 0.09 0.01 -0.16 -0.12 0.01 -0.03 -0.02 11 1 -0.01 -0.05 -0.09 0.01 0.16 -0.12 0.01 0.03 -0.02 12 1 0.04 0.03 0.01 -0.10 0.03 0.31 -0.02 0.00 0.02 13 1 -0.05 0.01 0.08 0.03 0.24 -0.11 -0.01 -0.03 0.02 14 1 0.05 0.01 -0.08 0.03 -0.24 -0.11 -0.01 0.03 0.02 15 6 0.00 0.12 0.00 0.01 0.00 -0.01 0.12 0.00 0.14 16 6 -0.13 0.00 0.21 0.01 -0.01 0.00 -0.02 -0.01 0.01 17 6 0.13 0.00 -0.21 0.01 0.01 0.00 -0.02 0.01 0.01 18 1 0.00 -0.19 0.00 0.01 0.00 -0.01 -0.61 0.00 0.29 19 1 -0.59 0.11 -0.04 -0.03 -0.03 0.00 -0.02 -0.01 0.01 20 1 0.58 0.12 0.04 -0.03 0.03 0.00 -0.02 0.01 0.01 21 1 0.00 -0.16 0.00 0.01 0.00 -0.01 0.27 0.00 -0.65 22 8 0.10 -0.04 -0.10 -0.01 0.00 0.00 -0.02 -0.01 -0.05 23 8 -0.10 -0.04 0.10 -0.01 0.00 0.00 -0.02 0.01 -0.05 34 35 36 A A A Frequencies -- 1184.5118 1184.7518 1206.1418 Red. masses -- 1.1414 1.1722 1.8395 Frc consts -- 0.9436 0.9694 1.5767 IR Inten -- 46.8802 0.2901 208.1189 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.01 0.02 -0.04 -0.02 0.00 -0.01 0.00 2 6 0.01 0.02 -0.01 -0.02 -0.03 0.02 0.00 0.01 0.00 3 6 -0.03 0.00 0.01 0.04 0.04 -0.05 0.01 0.01 0.00 4 6 0.01 -0.02 0.00 0.00 0.01 0.01 -0.02 0.00 0.01 5 6 0.01 0.02 0.00 0.01 0.01 -0.01 -0.02 0.00 0.01 6 6 -0.02 0.00 0.01 -0.04 0.04 0.05 0.01 -0.01 0.00 7 1 0.16 -0.35 -0.14 0.18 -0.39 -0.16 0.10 -0.23 -0.09 8 1 0.18 0.40 -0.17 -0.15 -0.33 0.13 0.10 0.23 -0.09 9 1 -0.21 -0.02 0.40 0.28 0.05 -0.43 -0.10 0.00 0.18 10 1 0.06 -0.29 -0.19 -0.01 0.04 0.02 -0.02 0.01 0.02 11 1 0.06 0.28 -0.19 0.02 0.08 -0.05 -0.02 -0.01 0.02 12 1 -0.16 0.01 0.33 -0.31 0.05 0.48 -0.10 0.00 0.18 13 1 -0.02 -0.03 0.05 0.00 0.10 -0.04 0.07 0.27 -0.20 14 1 -0.02 0.02 0.05 -0.01 0.10 0.05 0.07 -0.27 -0.20 15 6 -0.04 0.00 0.01 0.00 0.00 0.00 0.09 0.00 -0.06 16 6 -0.03 -0.01 0.01 0.00 0.00 0.00 0.06 0.05 -0.05 17 6 -0.03 0.01 0.01 0.00 0.00 0.00 0.06 -0.05 -0.05 18 1 0.05 0.00 -0.01 0.00 0.02 0.00 -0.03 0.00 -0.03 19 1 0.00 -0.03 0.05 0.00 0.00 0.00 0.31 0.31 -0.18 20 1 0.00 0.03 0.05 0.00 0.01 0.01 0.31 -0.31 -0.18 21 1 -0.04 0.00 0.06 0.00 -0.02 0.00 0.09 0.00 -0.09 22 8 0.03 0.00 -0.02 0.00 0.00 0.00 -0.10 0.02 0.08 23 8 0.03 0.00 -0.02 0.00 0.00 0.00 -0.10 -0.02 0.08 37 38 39 A A A Frequencies -- 1207.9823 1236.3022 1298.8932 Red. masses -- 1.0527 1.1799 1.0918 Frc consts -- 0.9051 1.0626 1.0853 IR Inten -- 0.0160 22.1259 3.1931 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 3 6 0.00 0.00 0.00 0.04 0.01 0.02 0.02 0.00 0.01 4 6 0.00 0.00 0.00 -0.04 0.00 0.00 0.05 0.01 0.02 5 6 0.00 0.00 0.00 -0.04 0.00 0.00 -0.05 0.01 -0.02 6 6 0.00 0.00 0.00 0.04 -0.01 0.02 -0.02 0.00 -0.01 7 1 0.00 0.01 0.00 0.05 -0.14 -0.05 0.02 -0.02 0.00 8 1 0.00 0.01 0.00 0.05 0.14 -0.05 -0.02 -0.02 0.00 9 1 -0.01 0.00 0.01 -0.10 0.02 0.03 0.01 0.01 -0.04 10 1 0.00 0.01 0.00 -0.06 0.22 0.21 -0.07 0.40 0.14 11 1 0.00 0.01 0.00 -0.06 -0.22 0.21 0.07 0.40 -0.14 12 1 0.01 0.00 -0.01 -0.10 -0.02 0.03 -0.01 0.01 0.04 13 1 0.00 -0.01 0.00 0.10 0.41 -0.33 -0.04 -0.51 0.21 14 1 0.00 -0.01 0.00 0.10 -0.41 -0.33 0.04 -0.51 -0.21 15 6 0.00 0.03 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 16 6 0.00 0.00 -0.01 -0.01 -0.01 0.03 -0.01 -0.01 0.01 17 6 0.00 0.00 0.01 -0.01 0.01 0.03 0.01 -0.01 -0.01 18 1 0.00 0.70 0.00 -0.02 0.00 0.02 0.00 -0.03 0.00 19 1 0.02 0.03 -0.02 -0.21 -0.15 0.07 0.03 0.05 -0.02 20 1 -0.02 0.03 0.02 -0.21 0.15 0.07 -0.03 0.05 0.02 21 1 0.00 -0.71 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 22 8 -0.02 -0.01 -0.02 0.03 -0.01 -0.03 0.00 0.00 0.00 23 8 0.02 -0.01 0.02 0.03 0.01 -0.03 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1307.2529 1318.6899 1371.3461 Red. masses -- 1.2654 1.9473 1.3132 Frc consts -- 1.2741 1.9951 1.4551 IR Inten -- 0.0001 6.0282 0.8600 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 0.05 0.05 0.02 -0.04 -0.02 2 6 0.00 0.00 0.00 -0.05 -0.05 0.05 -0.02 -0.04 0.02 3 6 0.00 0.00 0.00 0.05 -0.02 -0.10 -0.02 -0.01 0.03 4 6 0.00 0.00 -0.01 -0.01 0.12 0.08 -0.02 0.08 0.06 5 6 0.00 0.00 0.01 -0.01 -0.12 0.08 0.02 0.08 -0.06 6 6 0.00 0.00 0.00 0.05 0.02 -0.10 0.02 -0.01 -0.03 7 1 -0.01 0.01 0.00 -0.09 0.14 0.09 -0.11 0.24 0.09 8 1 0.01 0.01 0.00 -0.09 -0.14 0.09 0.11 0.24 -0.09 9 1 0.00 0.00 0.00 -0.02 -0.02 -0.02 0.17 -0.01 -0.28 10 1 0.01 -0.04 -0.01 0.09 -0.42 -0.34 0.06 -0.36 -0.27 11 1 -0.01 -0.04 0.01 0.09 0.42 -0.34 -0.06 -0.36 0.27 12 1 0.00 0.00 0.00 -0.02 0.02 -0.02 -0.17 -0.01 0.28 13 1 0.01 0.05 -0.03 0.07 0.23 -0.17 -0.08 -0.24 0.19 14 1 -0.01 0.05 0.03 0.07 -0.23 -0.17 0.08 -0.24 -0.18 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.06 -0.06 0.05 0.02 0.03 0.01 0.00 0.00 0.00 17 6 0.06 -0.06 -0.05 0.02 -0.03 0.01 0.00 0.00 0.00 18 1 0.00 -0.28 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 19 1 0.38 0.46 -0.23 -0.16 -0.08 0.04 0.00 0.00 0.00 20 1 -0.38 0.46 0.23 -0.16 0.08 0.04 0.00 0.00 0.00 21 1 0.00 -0.25 0.00 0.01 0.00 -0.03 0.00 -0.03 0.00 22 8 -0.01 0.03 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 0.01 0.03 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1403.4338 1453.8156 1464.4745 Red. masses -- 1.5893 2.5654 1.3329 Frc consts -- 1.8444 3.1947 1.6843 IR Inten -- 2.7757 81.0214 4.2187 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.00 -0.03 0.06 0.03 0.00 0.00 0.00 2 6 -0.01 -0.06 0.00 -0.04 -0.06 0.03 0.00 0.00 0.00 3 6 -0.04 0.04 0.09 0.02 0.05 -0.08 0.00 0.00 0.00 4 6 0.03 -0.05 -0.09 0.01 -0.07 0.00 0.00 0.01 0.00 5 6 -0.03 -0.05 0.09 0.01 0.07 0.00 0.00 0.01 0.00 6 6 0.04 0.04 -0.09 0.02 -0.05 -0.08 0.00 0.00 0.00 7 1 -0.20 0.39 0.16 0.05 -0.07 0.00 0.00 -0.01 -0.01 8 1 0.20 0.39 -0.16 0.05 0.07 0.00 0.00 -0.01 0.01 9 1 0.21 0.05 -0.30 -0.04 0.03 0.27 -0.01 0.00 0.00 10 1 -0.01 0.24 0.16 -0.07 0.20 0.11 0.02 -0.05 0.00 11 1 0.01 0.24 -0.16 -0.07 -0.20 0.11 -0.02 -0.05 0.00 12 1 -0.21 0.05 0.30 -0.04 -0.03 0.27 0.01 0.00 0.00 13 1 0.07 0.16 -0.11 -0.02 -0.24 0.17 0.02 -0.02 -0.01 14 1 -0.07 0.16 0.11 -0.02 0.24 0.17 -0.02 -0.02 0.01 15 6 0.00 -0.01 0.00 0.02 0.00 -0.02 0.00 -0.12 0.00 16 6 0.00 0.00 0.00 0.07 0.21 -0.01 -0.04 -0.03 0.03 17 6 0.00 0.00 0.00 0.07 -0.21 -0.01 0.04 -0.03 -0.03 18 1 0.00 0.04 0.00 -0.02 0.00 -0.01 0.00 0.70 0.00 19 1 -0.01 0.00 -0.01 -0.39 -0.15 0.17 0.10 0.14 -0.05 20 1 0.01 0.00 0.01 -0.38 0.15 0.17 -0.10 0.14 0.05 21 1 0.00 0.04 0.00 0.02 0.00 0.01 0.00 0.64 0.00 22 8 0.00 0.00 0.00 -0.02 -0.03 0.00 0.04 0.02 -0.03 23 8 0.00 0.00 0.00 -0.02 0.03 0.00 -0.04 0.02 0.03 46 47 48 A A A Frequencies -- 1482.7937 1521.1307 1540.2697 Red. masses -- 1.9117 1.1015 1.2958 Frc consts -- 2.4764 1.5017 1.8112 IR Inten -- 17.0694 1.3316 6.2179 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.11 -0.03 -0.02 0.01 0.02 0.02 -0.06 -0.02 2 6 0.02 -0.11 -0.03 0.02 0.01 -0.02 0.02 0.06 -0.02 3 6 -0.09 0.00 0.12 -0.01 -0.01 0.01 -0.02 -0.02 0.02 4 6 0.01 0.03 -0.01 0.01 0.04 -0.04 0.01 0.04 -0.05 5 6 0.01 -0.03 -0.01 -0.01 0.04 0.04 0.01 -0.04 -0.05 6 6 -0.09 0.00 0.12 0.01 -0.01 -0.01 -0.02 0.02 0.02 7 1 0.20 -0.23 -0.18 0.02 -0.06 -0.01 -0.03 0.05 0.02 8 1 0.20 0.23 -0.18 -0.02 -0.06 0.01 -0.03 -0.05 0.02 9 1 0.30 0.00 -0.41 0.02 -0.01 -0.02 0.00 -0.02 -0.03 10 1 0.01 -0.09 -0.17 0.23 -0.26 0.37 0.23 -0.26 0.34 11 1 0.01 0.09 -0.17 -0.23 -0.26 -0.37 0.23 0.26 0.34 12 1 0.30 0.00 -0.41 -0.02 -0.01 0.02 0.00 0.02 -0.03 13 1 0.06 0.05 -0.10 0.36 -0.25 -0.21 -0.35 0.26 0.18 14 1 0.06 -0.05 -0.10 -0.36 -0.25 0.21 -0.35 -0.26 0.18 15 6 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 16 6 0.01 0.07 0.00 0.00 0.00 0.00 0.01 0.06 -0.01 17 6 0.01 -0.07 0.00 0.00 0.00 0.00 0.01 -0.06 -0.01 18 1 -0.01 0.00 0.00 0.00 -0.02 0.00 0.09 0.00 -0.02 19 1 -0.11 -0.04 0.06 -0.01 -0.01 0.00 -0.06 -0.03 0.05 20 1 -0.11 0.04 0.06 0.01 -0.01 0.00 -0.06 0.03 0.05 21 1 0.00 0.00 0.01 0.00 -0.03 0.00 0.01 0.00 -0.08 22 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 23 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 49 50 51 A A A Frequencies -- 1559.5599 1583.0283 1601.6589 Red. masses -- 2.9900 1.0960 3.6470 Frc consts -- 4.2848 1.6183 5.5122 IR Inten -- 8.0919 7.1364 1.9658 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.22 0.05 0.00 0.00 0.00 -0.16 0.12 0.16 2 6 -0.07 -0.22 0.05 0.00 0.00 0.00 0.15 0.12 -0.16 3 6 0.05 0.08 -0.06 0.00 0.00 0.00 -0.14 -0.08 0.17 4 6 0.01 -0.01 -0.03 0.00 -0.01 0.00 0.02 0.00 -0.03 5 6 0.01 0.01 -0.03 0.00 0.01 0.00 -0.02 0.00 0.03 6 6 0.05 -0.08 -0.06 0.00 0.00 0.00 0.14 -0.08 -0.17 7 1 0.15 -0.21 -0.10 0.00 0.00 0.00 0.09 -0.45 -0.04 8 1 0.15 0.21 -0.10 0.00 0.00 0.00 -0.09 -0.44 0.04 9 1 0.06 0.09 -0.02 0.00 0.00 0.00 0.14 -0.10 -0.25 10 1 0.14 -0.07 0.37 -0.03 0.04 -0.03 -0.04 0.01 -0.23 11 1 0.14 0.07 0.37 -0.03 -0.04 -0.03 0.04 0.01 0.23 12 1 0.06 -0.09 -0.02 0.00 0.00 0.00 -0.14 -0.10 0.25 13 1 -0.28 0.08 0.22 0.04 -0.03 -0.03 -0.11 0.06 0.09 14 1 -0.28 -0.09 0.22 0.04 0.03 -0.03 0.11 0.06 -0.09 15 6 -0.01 0.00 0.01 -0.06 0.00 0.06 0.00 0.00 0.00 16 6 0.00 -0.13 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 17 6 0.00 0.13 0.01 0.01 0.00 0.00 0.01 0.00 0.00 18 1 0.03 0.00 0.00 0.70 0.00 -0.12 0.00 0.00 0.00 19 1 0.09 0.06 -0.14 0.00 0.00 -0.01 0.02 0.00 0.01 20 1 0.09 -0.06 -0.14 0.00 0.00 -0.01 -0.02 0.00 -0.01 21 1 0.00 0.00 -0.04 0.09 0.00 -0.68 0.00 0.00 0.00 22 8 0.00 0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 23 8 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3017.3645 3020.9995 3036.2977 Red. masses -- 1.0737 1.0553 1.0696 Frc consts -- 5.7594 5.6744 5.8095 IR Inten -- 20.5679 106.8308 72.4643 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 0.02 -0.04 0.00 0.00 0.00 -0.02 0.02 -0.04 5 6 0.03 0.02 0.04 0.00 0.00 0.00 -0.02 -0.02 -0.04 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 10 1 -0.12 -0.04 0.02 0.04 0.01 -0.01 -0.19 -0.07 0.04 11 1 0.12 -0.04 -0.02 0.04 -0.01 -0.01 -0.19 0.07 0.04 12 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 13 1 -0.46 -0.22 -0.47 -0.02 -0.01 -0.01 0.45 0.21 0.45 14 1 0.46 -0.22 0.47 -0.02 0.01 -0.02 0.45 -0.21 0.46 15 6 0.00 0.00 0.00 0.03 0.00 -0.06 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.19 0.00 0.82 0.01 0.00 0.05 19 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 21 1 0.00 0.00 0.00 -0.52 0.00 -0.12 -0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3061.2295 3069.1603 3087.4350 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1581 6.0496 6.1419 IR Inten -- 86.3256 7.6704 35.9465 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.06 -0.02 0.01 -0.06 -0.02 0.00 5 6 0.00 0.00 0.00 0.06 -0.02 -0.01 -0.06 0.02 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 10 1 0.06 0.02 -0.02 0.62 0.24 -0.18 0.60 0.24 -0.18 11 1 0.06 -0.02 -0.02 -0.63 0.25 0.18 0.60 -0.24 -0.18 12 1 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 13 1 0.00 0.00 0.00 -0.07 -0.04 -0.08 0.12 0.07 0.14 14 1 0.00 0.00 0.00 0.06 -0.04 0.08 0.12 -0.07 0.14 15 6 -0.08 0.00 -0.06 0.00 0.00 0.00 0.01 0.00 0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.09 0.00 0.50 0.00 0.00 0.00 -0.02 0.00 -0.09 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.83 0.00 0.15 0.00 0.00 0.00 -0.05 0.00 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3153.4976 3159.2626 3171.8906 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3509 6.3937 6.4744 IR Inten -- 4.9097 5.8047 49.5666 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.03 -0.01 -0.01 0.02 -0.02 -0.02 0.03 2 6 -0.02 0.02 0.03 -0.01 0.01 0.02 0.02 -0.02 -0.03 3 6 -0.01 -0.04 0.00 -0.01 -0.05 0.00 -0.01 -0.04 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.04 0.00 -0.01 0.05 0.00 0.01 -0.04 0.00 7 1 -0.25 -0.25 0.35 0.15 0.15 -0.21 0.25 0.25 -0.36 8 1 0.25 -0.25 -0.35 0.15 -0.15 -0.21 -0.25 0.25 0.36 9 1 0.05 0.50 0.04 0.07 0.63 0.06 0.05 0.49 0.04 10 1 0.02 0.01 -0.01 0.03 0.01 -0.01 0.01 0.00 -0.01 11 1 -0.02 0.01 0.01 0.03 -0.01 -0.01 -0.01 0.00 0.01 12 1 -0.05 0.50 -0.04 0.07 -0.63 0.06 -0.05 0.49 -0.04 13 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.01 14 1 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3185.8104 3290.8762 3307.6190 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9543 7.0984 IR Inten -- 30.7642 0.0868 1.5907 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.32 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.03 0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.03 -0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.02 -0.04 -0.05 0.02 -0.04 -0.05 17 6 0.00 0.00 0.00 -0.02 -0.04 0.05 0.02 0.04 -0.05 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 19 1 0.00 0.00 0.00 -0.18 0.43 0.53 -0.17 0.43 0.52 20 1 0.00 0.00 0.00 0.18 0.43 -0.52 -0.18 -0.44 0.53 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 944.863861782.120451902.47680 X 0.99987 0.00000 -0.01598 Y 0.00000 1.00000 0.00009 Z 0.01598 -0.00009 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): 1.91005 1.01269 0.94863 1 imaginary frequencies ignored. Zero-point vibrational energy 509181.3 (Joules/Mol) 121.69726 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.73 177.30 194.41 248.84 287.57 (Kelvin) 351.51 400.54 531.84 730.65 776.21 853.09 857.00 1017.82 1072.89 1126.47 1168.28 1201.32 1208.83 1231.08 1260.07 1330.60 1364.65 1383.93 1384.80 1448.74 1456.20 1470.79 1515.91 1541.05 1575.81 1599.14 1666.24 1704.25 1704.59 1735.37 1738.01 1778.76 1868.82 1880.84 1897.30 1973.06 2019.23 2091.71 2107.05 2133.41 2188.57 2216.10 2243.86 2277.62 2304.43 4341.31 4346.54 4368.55 4404.42 4415.83 4442.12 4537.17 4545.47 4563.64 4583.66 4734.83 4758.92 Zero-point correction= 0.193937 (Hartree/Particle) Thermal correction to Energy= 0.203258 Thermal correction to Enthalpy= 0.204202 Thermal correction to Gibbs Free Energy= 0.159501 Sum of electronic and zero-point Energies= -500.294732 Sum of electronic and thermal Energies= -500.285411 Sum of electronic and thermal Enthalpies= -500.284467 Sum of electronic and thermal Free Energies= -500.329168 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.546 36.600 94.082 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.550 Vibrational 125.769 30.639 23.564 Vibration 1 0.604 1.950 3.484 Vibration 2 0.610 1.930 3.049 Vibration 3 0.613 1.918 2.872 Vibration 4 0.626 1.876 2.403 Vibration 5 0.638 1.840 2.134 Vibration 6 0.660 1.772 1.771 Vibration 7 0.679 1.713 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 0.431485D-73 -73.365034 -168.929234 Total V=0 0.691150D+16 15.839573 36.471964 Vib (Bot) 0.913540D-87 -87.039273 -200.415332 Vib (Bot) 1 0.208398D+01 0.318893 0.734277 Vib (Bot) 2 0.165706D+01 0.219338 0.505044 Vib (Bot) 3 0.150679D+01 0.178051 0.409979 Vib (Bot) 4 0.116406D+01 0.065974 0.151911 Vib (Bot) 5 0.997657D+00 -0.001019 -0.002346 Vib (Bot) 6 0.800997D+00 -0.096369 -0.221898 Vib (Bot) 7 0.691206D+00 -0.160392 -0.369317 Vib (Bot) 8 0.492643D+00 -0.307468 -0.707971 Vib (Bot) 9 0.321381D+00 -0.492980 -1.135128 Vib (Bot) 10 0.293817D+00 -0.531923 -1.224799 Vib (Bot) 11 0.253666D+00 -0.595739 -1.371739 Vib (Bot) 12 0.251805D+00 -0.598935 -1.379098 Vib (V=0) 0.146330D+03 2.165334 4.985866 Vib (V=0) 1 0.264312D+01 0.422117 0.971959 Vib (V=0) 2 0.223085D+01 0.348470 0.802383 Vib (V=0) 3 0.208758D+01 0.319643 0.736004 Vib (V=0) 4 0.176690D+01 0.247211 0.569225 Vib (V=0) 5 0.161594D+01 0.208425 0.479916 Vib (V=0) 6 0.144424D+01 0.159641 0.367586 Vib (V=0) 7 0.135309D+01 0.131327 0.302392 Vib (V=0) 8 0.120192D+01 0.079877 0.183923 Vib (V=0) 9 0.109438D+01 0.039168 0.090187 Vib (V=0) 10 0.107994D+01 0.033399 0.076904 Vib (V=0) 11 0.106067D+01 0.025579 0.058897 Vib (V=0) 12 0.105983D+01 0.025235 0.058105 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.640707D+06 5.806659 13.370327 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013083 -0.000013276 -0.000006443 2 6 -0.000009414 0.000009962 -0.000001164 3 6 0.000001357 0.000012634 0.000001687 4 6 0.000006601 -0.000006873 0.000007626 5 6 0.000007206 0.000004917 0.000016449 6 6 -0.000026224 -0.000005553 -0.000005700 7 1 0.000000386 -0.000001264 -0.000000435 8 1 -0.000000577 0.000000481 -0.000001503 9 1 -0.000001261 0.000000334 -0.000006300 10 1 -0.000011399 -0.000005635 -0.000008022 11 1 -0.000007348 0.000004971 -0.000010594 12 1 0.000006384 0.000001046 -0.000001612 13 1 -0.000003713 -0.000001653 0.000000741 14 1 -0.000003228 0.000001067 0.000001657 15 6 0.000045106 -0.000001317 -0.000039779 16 6 -0.000017421 -0.000028995 0.000008081 17 6 0.000022928 0.000032150 0.000021476 18 1 0.000010457 0.000000041 -0.000003891 19 1 0.000002237 -0.000002096 0.000002649 20 1 -0.000007621 0.000001983 -0.000005944 21 1 0.000001112 -0.000001512 -0.000003411 22 8 -0.000010125 0.000051484 0.000018726 23 8 -0.000018526 -0.000052896 0.000015705 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052896 RMS 0.000015286 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000045246 RMS 0.000006265 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 --- -0.03191 0.00086 0.00111 0.00176 0.00429 Eigenvalues --- 0.00507 0.01274 0.01369 0.01441 0.01594 Eigenvalues --- 0.01687 0.01858 0.02067 0.02137 0.02234 Eigenvalues --- 0.02575 0.02661 0.03099 0.03272 0.03677 Eigenvalues --- 0.03991 0.04145 0.04595 0.04651 0.04940 Eigenvalues --- 0.05186 0.05246 0.05742 0.05913 0.06425 Eigenvalues --- 0.06813 0.07163 0.08898 0.09283 0.11252 Eigenvalues --- 0.11861 0.12444 0.12617 0.15483 0.16306 Eigenvalues --- 0.18373 0.18740 0.23371 0.24268 0.26914 Eigenvalues --- 0.27586 0.29673 0.30157 0.30783 0.32285 Eigenvalues --- 0.32446 0.32887 0.34620 0.35304 0.35333 Eigenvalues --- 0.35475 0.35566 0.36572 0.38193 0.38370 Eigenvalues --- 0.41328 0.41739 0.43945 Eigenvectors required to have negative eigenvalues: R8 R16 D89 D91 D95 1 -0.56561 -0.56516 -0.16959 0.16957 0.14499 D98 D87 D85 R23 D11 1 -0.14492 -0.11839 0.11837 0.11437 -0.11055 Angle between quadratic step and forces= 81.00 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00029548 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66027 -0.00001 0.00000 0.00000 0.00000 2.66027 R2 2.62028 0.00001 0.00000 0.00001 0.00001 2.62029 R3 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R4 2.62039 0.00000 0.00000 -0.00009 -0.00009 2.62030 R5 2.05658 0.00000 0.00000 0.00001 0.00001 2.05659 R6 2.86319 0.00000 0.00000 -0.00002 -0.00002 2.86316 R7 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R8 4.37480 -0.00001 0.00000 0.00107 0.00107 4.37587 R9 2.94449 0.00000 0.00000 0.00005 0.00005 2.94454 R10 2.07026 0.00000 0.00000 0.00003 0.00003 2.07028 R11 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R12 2.86311 0.00000 0.00000 0.00005 0.00005 2.86316 R13 2.07028 0.00000 0.00000 0.00001 0.00001 2.07028 R14 2.07661 0.00000 0.00000 -0.00001 -0.00001 2.07660 R15 2.05804 0.00000 0.00000 0.00001 0.00001 2.05804 R16 4.37648 -0.00001 0.00000 -0.00056 -0.00056 4.37592 R17 4.44363 -0.00001 0.00000 -0.00248 -0.00248 4.44115 R18 4.44356 0.00000 0.00000 -0.00241 -0.00241 4.44116 R19 2.07616 0.00000 0.00000 0.00002 0.00002 2.07618 R20 2.07492 0.00000 0.00000 -0.00001 -0.00001 2.07491 R21 2.69194 -0.00005 0.00000 -0.00014 -0.00014 2.69179 R22 2.69199 -0.00004 0.00000 -0.00020 -0.00020 2.69179 R23 2.62524 0.00000 0.00000 0.00001 0.00001 2.62525 R24 2.03577 0.00000 0.00000 -0.00002 -0.00002 2.03574 R25 2.63232 -0.00002 0.00000 -0.00012 -0.00012 2.63220 R26 2.03573 0.00000 0.00000 0.00002 0.00002 2.03574 R27 2.63214 -0.00001 0.00000 0.00006 0.00006 2.63220 A1 2.06746 0.00000 0.00000 -0.00005 -0.00005 2.06741 A2 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A3 2.09936 0.00000 0.00000 0.00002 0.00002 2.09938 A4 2.06734 0.00000 0.00000 0.00007 0.00007 2.06741 A5 2.09055 0.00000 0.00000 -0.00002 -0.00002 2.09053 A6 2.09942 0.00000 0.00000 -0.00003 -0.00003 2.09938 A7 2.09859 0.00000 0.00000 0.00018 0.00018 2.09877 A8 2.08083 0.00000 0.00000 -0.00002 -0.00002 2.08081 A9 1.72753 0.00000 0.00000 -0.00019 -0.00019 1.72734 A10 2.01638 0.00000 0.00000 0.00006 0.00006 2.01644 A11 1.63608 0.00000 0.00000 -0.00029 -0.00029 1.63579 A12 1.73927 0.00000 0.00000 -0.00003 -0.00003 1.73924 A13 1.96754 0.00000 0.00000 -0.00002 -0.00002 1.96752 A14 1.91111 -0.00001 0.00000 -0.00011 -0.00011 1.91100 A15 1.87937 0.00000 0.00000 0.00010 0.00010 1.87947 A16 1.94889 0.00000 0.00000 0.00004 0.00004 1.94893 A17 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A18 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A19 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A20 1.94890 0.00000 0.00000 0.00003 0.00003 1.94893 A21 1.90727 0.00000 0.00000 0.00001 0.00001 1.90728 A22 1.91111 -0.00001 0.00000 -0.00011 -0.00011 1.91100 A23 1.87944 0.00000 0.00000 0.00003 0.00003 1.87947 A24 1.84423 0.00000 0.00000 0.00004 0.00004 1.84427 A25 2.09877 0.00000 0.00000 0.00001 0.00001 2.09878 A26 2.08089 0.00000 0.00000 -0.00007 -0.00007 2.08081 A27 1.72720 0.00000 0.00000 0.00013 0.00013 1.72733 A28 2.01646 0.00000 0.00000 -0.00002 -0.00002 2.01644 A29 1.63571 0.00000 0.00000 0.00007 0.00007 1.63578 A30 1.73925 0.00000 0.00000 -0.00001 -0.00001 1.73924 A31 2.15580 -0.00001 0.00000 -0.00012 -0.00012 2.15568 A32 2.15590 -0.00001 0.00000 -0.00023 -0.00023 2.15568 A33 1.92090 0.00000 0.00000 0.00002 0.00002 1.92092 A34 1.91793 0.00000 0.00000 -0.00004 -0.00004 1.91789 A35 1.91787 0.00000 0.00000 0.00001 0.00001 1.91789 A36 1.91617 0.00000 0.00000 -0.00002 -0.00002 1.91615 A37 1.91613 0.00000 0.00000 0.00003 0.00003 1.91615 A38 1.87431 0.00001 0.00000 0.00001 0.00000 1.87432 A39 1.86450 0.00000 0.00000 -0.00020 -0.00020 1.86430 A40 1.54445 0.00000 0.00000 -0.00031 -0.00031 1.54414 A41 1.86560 0.00001 0.00000 -0.00003 -0.00003 1.86557 A42 2.21831 0.00000 0.00000 0.00022 0.00022 2.21853 A43 1.90224 -0.00001 0.00000 0.00004 0.00004 1.90228 A44 1.99444 0.00000 0.00000 0.00008 0.00008 1.99452 A45 1.86413 0.00000 0.00000 0.00016 0.00016 1.86429 A46 1.54389 0.00000 0.00000 0.00024 0.00024 1.54413 A47 1.86551 0.00001 0.00000 0.00006 0.00006 1.86557 A48 2.21859 0.00000 0.00000 -0.00005 -0.00005 2.21853 A49 1.90242 -0.00001 0.00000 -0.00014 -0.00014 1.90228 A50 1.99462 0.00000 0.00000 -0.00009 -0.00009 1.99452 A51 1.05484 0.00001 0.00000 0.00069 0.00069 1.05553 A52 1.82357 0.00000 0.00000 0.00041 0.00041 1.82399 A53 1.82348 0.00000 0.00000 0.00050 0.00050 1.82398 A54 1.86548 0.00000 0.00000 -0.00004 -0.00004 1.86544 A55 1.86544 0.00001 0.00000 0.00000 0.00000 1.86544 D1 0.00023 0.00000 0.00000 -0.00022 -0.00022 0.00000 D2 2.90015 0.00000 0.00000 -0.00013 -0.00013 2.90003 D3 -2.89993 0.00000 0.00000 -0.00010 -0.00010 -2.90002 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.60083 0.00000 0.00000 0.00009 0.00009 0.60092 D6 -2.99617 0.00000 0.00000 -0.00012 -0.00012 -2.99629 D7 -1.13875 0.00000 0.00000 -0.00008 -0.00008 -1.13883 D8 -2.78346 0.00000 0.00000 -0.00004 -0.00004 -2.78350 D9 -0.09728 0.00000 0.00000 -0.00025 -0.00025 -0.09753 D10 1.76014 0.00000 0.00000 -0.00021 -0.00021 1.75993 D11 -0.60135 0.00000 0.00000 0.00042 0.00042 -0.60093 D12 2.99646 0.00000 0.00000 -0.00016 -0.00016 2.99630 D13 1.13883 0.00000 0.00000 0.00000 0.00000 1.13884 D14 2.78317 0.00000 0.00000 0.00033 0.00033 2.78350 D15 0.09780 0.00000 0.00000 -0.00026 -0.00026 0.09754 D16 -1.75983 0.00000 0.00000 -0.00009 -0.00009 -1.75992 D17 0.56974 0.00000 0.00000 -0.00052 -0.00052 0.56922 D18 2.75061 0.00000 0.00000 -0.00057 -0.00057 2.75004 D19 -1.53539 0.00000 0.00000 -0.00057 -0.00057 -1.53596 D20 -3.01203 0.00000 0.00000 0.00003 0.00003 -3.01200 D21 -0.83115 0.00000 0.00000 -0.00002 -0.00002 -0.83117 D22 1.16603 0.00000 0.00000 -0.00003 -0.00003 1.16600 D23 -1.22204 0.00000 0.00000 -0.00015 -0.00015 -1.22219 D24 0.95884 0.00000 0.00000 -0.00020 -0.00020 0.95864 D25 2.95602 0.00000 0.00000 -0.00020 -0.00020 2.95582 D26 -0.98655 0.00000 0.00000 0.00002 0.00002 -0.98652 D27 1.25610 0.00000 0.00000 0.00011 0.00011 1.25621 D28 -3.02090 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File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Thu Dec 8 14:48:04 2016.