Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5788. 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: EM64W-G09RevD.01 13-Apr-2013 06-Feb-2018 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\exo\xlt15exots_dpt2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.70311 -0.77041 1.43444 C -1.09411 -1.35484 0.10104 C -1.09427 1.35485 0.10099 C -0.70311 0.77056 1.43438 H -1.42184 -1.14212 2.19447 H 0.28826 -1.16027 1.74132 H -1.42173 1.14233 2.19449 H 0.28829 1.16047 1.74109 C -2.02348 -0.70324 -0.70249 H -2.61814 -1.24837 -1.42855 C -2.02352 0.7031 -0.70252 H -2.61821 1.24813 -1.42866 H -0.93486 2.42868 0.00801 H -0.9347 -2.42869 0.00824 C 0.62828 0.70044 -0.99624 H 0.36794 1.41661 -1.75225 C 0.62816 -0.70042 -0.99615 H 0.36794 -1.41654 -1.75226 O 1.69728 -1.16504 -0.19868 O 1.69736 1.16502 -0.19874 C 2.36146 -0.00003 0.35897 H 3.40333 -0.00006 0.01177 H 2.21879 -0.00002 1.44722 Add virtual bond connecting atoms C15 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms C17 and C2 Dist= 4.05D+00. Add virtual bond connecting atoms H23 and H6 Dist= 4.29D+00. Add virtual bond connecting atoms H23 and H8 Dist= 4.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5074 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.541 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1101 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.1086 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.3907 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.0896 calculate D2E/DX2 analytically ! ! R7 R(2,17) 2.1444 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5074 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.3907 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.0896 calculate D2E/DX2 analytically ! ! R11 R(3,15) 2.1446 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.1101 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.1086 calculate D2E/DX2 analytically ! ! R14 R(6,23) 2.2715 calculate D2E/DX2 analytically ! ! R15 R(8,23) 2.2715 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.0853 calculate D2E/DX2 analytically ! ! R17 R(9,11) 1.4063 calculate D2E/DX2 analytically ! ! R18 R(11,12) 1.0853 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.0734 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4009 calculate D2E/DX2 analytically ! ! R21 R(15,20) 1.4124 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.0734 calculate D2E/DX2 analytically ! ! R23 R(17,19) 1.4124 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.4524 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.4524 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.0982 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.0976 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 112.8091 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 107.9292 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 109.9056 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 109.5637 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 110.5906 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 105.7652 calculate D2E/DX2 analytically ! ! A7 A(1,2,9) 120.1835 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 114.8024 calculate D2E/DX2 analytically ! ! A9 A(1,2,17) 97.2352 calculate D2E/DX2 analytically ! ! A10 A(9,2,14) 120.6871 calculate D2E/DX2 analytically ! ! A11 A(9,2,17) 95.6303 calculate D2E/DX2 analytically ! ! A12 A(14,2,17) 98.0302 calculate D2E/DX2 analytically ! ! A13 A(4,3,11) 120.1868 calculate D2E/DX2 analytically ! ! A14 A(4,3,13) 114.8048 calculate D2E/DX2 analytically ! ! A15 A(4,3,15) 97.2307 calculate D2E/DX2 analytically ! ! A16 A(11,3,13) 120.6869 calculate D2E/DX2 analytically ! ! A17 A(11,3,15) 95.6292 calculate D2E/DX2 analytically ! ! A18 A(13,3,15) 98.0225 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 112.8078 calculate D2E/DX2 analytically ! ! A20 A(1,4,7) 109.5643 calculate D2E/DX2 analytically ! ! A21 A(1,4,8) 110.5916 calculate D2E/DX2 analytically ! ! A22 A(3,4,7) 107.9315 calculate D2E/DX2 analytically ! ! A23 A(3,4,8) 109.9043 calculate D2E/DX2 analytically ! ! A24 A(7,4,8) 105.764 calculate D2E/DX2 analytically ! ! A25 A(1,6,23) 122.9943 calculate D2E/DX2 analytically ! ! A26 A(4,8,23) 122.9934 calculate D2E/DX2 analytically ! ! A27 A(2,9,10) 121.1545 calculate D2E/DX2 analytically ! ! A28 A(2,9,11) 117.9429 calculate D2E/DX2 analytically ! ! A29 A(10,9,11) 120.148 calculate D2E/DX2 analytically ! ! A30 A(3,11,9) 117.945 calculate D2E/DX2 analytically ! ! A31 A(3,11,12) 121.1543 calculate D2E/DX2 analytically ! ! A32 A(9,11,12) 120.146 calculate D2E/DX2 analytically ! ! A33 A(3,15,16) 87.8194 calculate D2E/DX2 analytically ! ! A34 A(3,15,17) 107.7608 calculate D2E/DX2 analytically ! ! A35 A(3,15,20) 102.6335 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 131.8525 calculate D2E/DX2 analytically ! ! A37 A(16,15,20) 111.2112 calculate D2E/DX2 analytically ! ! A38 A(17,15,20) 109.2056 calculate D2E/DX2 analytically ! ! A39 A(2,17,15) 107.7751 calculate D2E/DX2 analytically ! ! A40 A(2,17,18) 87.8283 calculate D2E/DX2 analytically ! ! A41 A(2,17,19) 102.6308 calculate D2E/DX2 analytically ! ! A42 A(15,17,18) 131.8444 calculate D2E/DX2 analytically ! ! A43 A(15,17,19) 109.2044 calculate D2E/DX2 analytically ! ! A44 A(18,17,19) 111.2078 calculate D2E/DX2 analytically ! ! A45 A(17,19,21) 107.4023 calculate D2E/DX2 analytically ! ! A46 A(15,20,21) 107.4023 calculate D2E/DX2 analytically ! ! A47 A(19,21,20) 106.6731 calculate D2E/DX2 analytically ! ! A48 A(19,21,22) 108.2065 calculate D2E/DX2 analytically ! ! A49 A(19,21,23) 108.7394 calculate D2E/DX2 analytically ! ! A50 A(20,21,22) 108.205 calculate D2E/DX2 analytically ! ! A51 A(20,21,23) 108.7412 calculate D2E/DX2 analytically ! ! A52 A(22,21,23) 115.8994 calculate D2E/DX2 analytically ! ! A53 A(6,23,8) 61.439 calculate D2E/DX2 analytically ! ! A54 A(6,23,21) 103.8186 calculate D2E/DX2 analytically ! ! A55 A(8,23,21) 103.8126 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) -33.627 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 169.5682 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 67.2235 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) 87.5626 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) -69.2422 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) -171.5868 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,9) -157.5479 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,14) 45.6473 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,17) -56.6973 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) 0.0063 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,7) 120.2649 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,8) -123.5344 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -120.2499 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,7) 0.0087 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,8) 116.2095 calculate D2E/DX2 analytically ! ! D16 D(6,1,4,3) 123.5487 calculate D2E/DX2 analytically ! ! D17 D(6,1,4,7) -116.1927 calculate D2E/DX2 analytically ! ! D18 D(6,1,4,8) 0.008 calculate D2E/DX2 analytically ! ! D19 D(2,1,6,23) 98.646 calculate D2E/DX2 analytically ! ! D20 D(4,1,6,23) -26.5565 calculate D2E/DX2 analytically ! ! D21 D(5,1,6,23) -145.0952 calculate D2E/DX2 analytically ! ! D22 D(1,2,9,10) -154.6416 calculate D2E/DX2 analytically ! ! D23 D(1,2,9,11) 35.2972 calculate D2E/DX2 analytically ! ! D24 D(14,2,9,10) 0.7915 calculate D2E/DX2 analytically ! ! D25 D(14,2,9,11) -169.2696 calculate D2E/DX2 analytically ! ! D26 D(17,2,9,10) 103.6025 calculate D2E/DX2 analytically ! ! D27 D(17,2,9,11) -66.4586 calculate D2E/DX2 analytically ! ! D28 D(1,2,17,15) -63.1883 calculate D2E/DX2 analytically ! ! D29 D(1,2,17,18) 163.2687 calculate D2E/DX2 analytically ! ! D30 D(1,2,17,19) 52.0153 calculate D2E/DX2 analytically ! ! D31 D(9,2,17,15) 58.2634 calculate D2E/DX2 analytically ! ! D32 D(9,2,17,18) -75.2796 calculate D2E/DX2 analytically ! ! D33 D(9,2,17,19) 173.467 calculate D2E/DX2 analytically ! ! D34 D(14,2,17,15) -179.6088 calculate D2E/DX2 analytically ! ! D35 D(14,2,17,18) 46.8482 calculate D2E/DX2 analytically ! ! D36 D(14,2,17,19) -64.4052 calculate D2E/DX2 analytically ! ! D37 D(11,3,4,1) 33.6161 calculate D2E/DX2 analytically ! ! D38 D(11,3,4,7) -87.575 calculate D2E/DX2 analytically ! ! D39 D(11,3,4,8) 157.5364 calculate D2E/DX2 analytically ! ! D40 D(13,3,4,1) -169.5655 calculate D2E/DX2 analytically ! ! D41 D(13,3,4,7) 69.2434 calculate D2E/DX2 analytically ! ! D42 D(13,3,4,8) -45.6452 calculate D2E/DX2 analytically ! ! D43 D(15,3,4,1) -67.2312 calculate D2E/DX2 analytically ! ! D44 D(15,3,4,7) 171.5777 calculate D2E/DX2 analytically ! ! D45 D(15,3,4,8) 56.6891 calculate D2E/DX2 analytically ! ! D46 D(4,3,11,9) -35.2909 calculate D2E/DX2 analytically ! ! D47 D(4,3,11,12) 154.6479 calculate D2E/DX2 analytically ! ! D48 D(13,3,11,9) 169.2608 calculate D2E/DX2 analytically ! ! D49 D(13,3,11,12) -0.8004 calculate D2E/DX2 analytically ! ! D50 D(15,3,11,9) 66.4597 calculate D2E/DX2 analytically ! ! D51 D(15,3,11,12) -103.6015 calculate D2E/DX2 analytically ! ! D52 D(4,3,15,16) -163.2598 calculate D2E/DX2 analytically ! ! D53 D(4,3,15,17) 63.1956 calculate D2E/DX2 analytically ! ! D54 D(4,3,15,20) -52.0049 calculate D2E/DX2 analytically ! ! D55 D(11,3,15,16) 75.2862 calculate D2E/DX2 analytically ! ! D56 D(11,3,15,17) -58.2584 calculate D2E/DX2 analytically ! ! D57 D(11,3,15,20) -173.4589 calculate D2E/DX2 analytically ! ! D58 D(13,3,15,16) -46.8396 calculate D2E/DX2 analytically ! ! D59 D(13,3,15,17) 179.6159 calculate D2E/DX2 analytically ! ! D60 D(13,3,15,20) 64.4154 calculate D2E/DX2 analytically ! ! D61 D(1,4,8,23) 26.5423 calculate D2E/DX2 analytically ! ! D62 D(3,4,8,23) -98.6585 calculate D2E/DX2 analytically ! ! D63 D(7,4,8,23) 145.0813 calculate D2E/DX2 analytically ! ! D64 D(1,6,23,8) 29.1279 calculate D2E/DX2 analytically ! ! D65 D(1,6,23,21) -69.2696 calculate D2E/DX2 analytically ! ! D66 D(4,8,23,6) -29.1213 calculate D2E/DX2 analytically ! ! D67 D(4,8,23,21) 69.2861 calculate D2E/DX2 analytically ! ! D68 D(2,9,11,3) -0.0026 calculate D2E/DX2 analytically ! ! D69 D(2,9,11,12) 170.1627 calculate D2E/DX2 analytically ! ! D70 D(10,9,11,3) -170.1677 calculate D2E/DX2 analytically ! ! D71 D(10,9,11,12) -0.0024 calculate D2E/DX2 analytically ! ! D72 D(3,15,17,2) -0.0027 calculate D2E/DX2 analytically ! ! D73 D(3,15,17,18) 103.5103 calculate D2E/DX2 analytically ! ! D74 D(3,15,17,19) -110.7857 calculate D2E/DX2 analytically ! ! D75 D(16,15,17,2) -103.493 calculate D2E/DX2 analytically ! ! D76 D(16,15,17,18) 0.02 calculate D2E/DX2 analytically ! ! D77 D(16,15,17,19) 145.724 calculate D2E/DX2 analytically ! ! D78 D(20,15,17,2) 110.7769 calculate D2E/DX2 analytically ! ! D79 D(20,15,17,18) -145.7101 calculate D2E/DX2 analytically ! ! D80 D(20,15,17,19) -0.0061 calculate D2E/DX2 analytically ! ! D81 D(3,15,20,21) 112.0901 calculate D2E/DX2 analytically ! ! D82 D(16,15,20,21) -155.3215 calculate D2E/DX2 analytically ! ! D83 D(17,15,20,21) -2.0592 calculate D2E/DX2 analytically ! ! D84 D(2,17,19,21) -112.0948 calculate D2E/DX2 analytically ! ! D85 D(15,17,19,21) 2.0689 calculate D2E/DX2 analytically ! ! D86 D(18,17,19,21) 155.3089 calculate D2E/DX2 analytically ! ! D87 D(17,19,21,20) -3.2672 calculate D2E/DX2 analytically ! ! D88 D(17,19,21,22) -119.4876 calculate D2E/DX2 analytically ! ! D89 D(17,19,21,23) 113.8477 calculate D2E/DX2 analytically ! ! D90 D(15,20,21,19) 3.2635 calculate D2E/DX2 analytically ! ! D91 D(15,20,21,22) 119.4849 calculate D2E/DX2 analytically ! ! D92 D(15,20,21,23) -113.8501 calculate D2E/DX2 analytically ! ! D93 D(19,21,23,6) -26.1553 calculate D2E/DX2 analytically ! ! D94 D(19,21,23,8) -89.6338 calculate D2E/DX2 analytically ! ! D95 D(20,21,23,6) 89.6323 calculate D2E/DX2 analytically ! ! D96 D(20,21,23,8) 26.1537 calculate D2E/DX2 analytically ! ! D97 D(22,21,23,6) -148.2618 calculate D2E/DX2 analytically ! ! D98 D(22,21,23,8) 148.2597 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.703108 -0.770411 1.434436 2 6 0 -1.094111 -1.354840 0.101043 3 6 0 -1.094266 1.354846 0.100987 4 6 0 -0.703114 0.770559 1.434377 5 1 0 -1.421841 -1.142118 2.194469 6 1 0 0.288256 -1.160274 1.741317 7 1 0 -1.421731 1.142328 2.194488 8 1 0 0.288287 1.160471 1.741088 9 6 0 -2.023479 -0.703236 -0.702485 10 1 0 -2.618144 -1.248374 -1.428552 11 6 0 -2.023525 0.703099 -0.702523 12 1 0 -2.618209 1.248129 -1.428662 13 1 0 -0.934857 2.428675 0.008006 14 1 0 -0.934704 -2.428692 0.008241 15 6 0 0.628276 0.700437 -0.996242 16 1 0 0.367942 1.416606 -1.752247 17 6 0 0.628163 -0.700415 -0.996150 18 1 0 0.367941 -1.416538 -1.752259 19 8 0 1.697282 -1.165040 -0.198683 20 8 0 1.697363 1.165015 -0.198738 21 6 0 2.361462 -0.000028 0.358969 22 1 0 3.403327 -0.000057 0.011773 23 1 0 2.218790 -0.000019 1.447222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507441 0.000000 3 C 2.539253 2.709686 0.000000 4 C 1.540970 2.539287 1.507422 0.000000 5 H 1.110132 2.129575 3.274874 2.180055 0.000000 6 H 1.108590 2.153902 3.305734 2.192064 1.769211 7 H 2.180062 3.275011 2.129588 1.110131 2.284446 8 H 2.192078 3.305686 2.153872 1.108593 2.903792 9 C 2.512832 1.390672 2.396812 2.912321 2.991142 10 H 3.477429 2.161868 3.382077 3.992467 3.816898 11 C 2.912272 2.396798 1.390656 2.512843 3.487035 12 H 3.992424 3.382059 2.161855 3.477449 4.502406 13 H 3.510351 3.788008 1.089571 2.199452 4.215250 14 H 2.199446 1.089578 3.788037 3.510371 2.583054 15 C 3.137542 2.897381 2.144601 2.772260 4.216471 16 H 4.010628 3.640494 2.361428 3.423319 5.032590 17 C 2.772171 2.144372 2.897338 3.137439 3.818071 18 H 3.423398 2.361383 3.640486 4.010636 4.342268 19 O 2.929963 2.813847 3.772581 3.489316 3.931492 20 O 3.489325 3.772514 2.814083 2.930009 4.558480 21 C 3.337920 3.720622 3.720792 3.337953 4.357386 22 H 4.413641 4.697910 4.698092 4.413673 5.417630 23 H 3.021780 3.824010 3.824179 3.021834 3.888054 6 7 8 9 10 6 H 0.000000 7 H 2.903687 0.000000 8 H 2.320745 1.769198 0.000000 9 C 3.394874 3.487214 3.845610 0.000000 10 H 4.301510 4.502586 4.929147 1.085346 0.000000 11 C 3.845627 2.991279 3.394834 1.406335 2.165395 12 H 4.929169 3.817063 4.301479 2.165378 2.496503 13 H 4.169044 2.583106 2.471436 3.390982 4.291601 14 H 2.471451 4.215336 4.168999 2.160500 2.508285 15 C 3.327475 3.818187 2.796462 3.014697 3.811036 16 H 4.341849 4.342220 3.503618 3.363722 4.015421 17 C 2.796557 4.216389 3.327294 2.667855 3.320503 18 H 3.503868 5.032647 4.341750 2.707345 3.008283 19 O 2.397702 4.558449 3.340057 3.783007 4.488031 20 O 3.340115 3.931513 2.397591 4.193899 5.095144 21 C 2.748680 4.357368 2.748648 4.566059 5.435998 22 H 3.747145 5.417608 3.747110 5.518591 6.315928 23 H 2.271485 3.888027 2.271549 4.807557 5.764061 11 12 13 14 15 11 C 0.000000 12 H 1.085350 0.000000 13 H 2.160477 2.508262 0.000000 14 H 3.390993 4.291607 4.857367 0.000000 15 C 2.668019 3.320635 2.537460 3.639140 0.000000 16 H 2.707421 3.008353 2.412480 4.425214 1.073413 17 C 3.014551 3.810882 3.639034 2.537380 1.400852 18 H 3.363617 4.015253 4.425096 2.412613 2.262945 19 O 4.193829 5.095066 4.459334 2.926941 2.293225 20 O 3.783143 4.488183 2.927142 4.459299 1.412371 21 C 4.566099 5.436050 4.109439 4.109274 2.308935 22 H 5.518638 6.315989 4.971780 4.971599 3.034418 23 H 4.807600 5.764125 4.232657 4.232451 2.998481 16 17 18 19 20 16 H 0.000000 17 C 2.263001 0.000000 18 H 2.833144 1.073428 0.000000 19 O 3.293266 1.412390 2.060096 0.000000 20 O 2.060109 2.293226 3.293206 2.330055 0.000000 21 C 3.230821 2.308942 3.230775 1.452365 1.452374 22 H 3.785798 3.034460 3.785736 2.076552 2.076541 23 H 3.958417 2.998452 3.958389 2.082846 2.082877 21 22 23 21 C 0.000000 22 H 1.098193 0.000000 23 H 1.097565 1.861086 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.703108 -0.770411 1.434436 2 6 0 -1.094111 -1.354840 0.101043 3 6 0 -1.094266 1.354846 0.100987 4 6 0 -0.703114 0.770559 1.434377 5 1 0 -1.421841 -1.142118 2.194469 6 1 0 0.288256 -1.160274 1.741317 7 1 0 -1.421731 1.142328 2.194488 8 1 0 0.288287 1.160471 1.741088 9 6 0 -2.023479 -0.703236 -0.702485 10 1 0 -2.618144 -1.248374 -1.428552 11 6 0 -2.023525 0.703099 -0.702523 12 1 0 -2.618209 1.248129 -1.428662 13 1 0 -0.934857 2.428675 0.008006 14 1 0 -0.934704 -2.428692 0.008241 15 6 0 0.628276 0.700437 -0.996242 16 1 0 0.367942 1.416606 -1.752247 17 6 0 0.628163 -0.700415 -0.996150 18 1 0 0.367941 -1.416538 -1.752259 19 8 0 1.697282 -1.165040 -0.198683 20 8 0 1.697363 1.165015 -0.198738 21 6 0 2.361462 -0.000028 0.358969 22 1 0 3.403327 -0.000057 0.011773 23 1 0 2.218790 -0.000019 1.447222 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000775 1.0977945 1.0231544 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.328681804694 -1.455865752423 2.710691471697 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -1.328681804694 -1.455865752423 2.710691471697 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -1.328681804694 -1.455865752423 2.710691471697 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.328681804694 -1.455865752423 2.710691471697 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.067570488646 -2.560276441766 0.190943874190 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -2.067570488646 -2.560276441766 0.190943874190 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -2.067570488646 -2.560276441766 0.190943874190 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.067570488646 -2.560276441766 0.190943874190 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.067862947313 2.560288004374 0.190838049527 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 -2.067862947313 2.560288004374 0.190838049527 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 -2.067862947313 2.560288004374 0.190838049527 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.067862947313 2.560288004374 0.190838049527 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.328692887775 1.456145526571 2.710579977855 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 -1.328692887775 1.456145526571 2.710579977855 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 -1.328692887775 1.456145526571 2.710579977855 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.328692887775 1.456145526571 2.710579977855 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -2.686890398938 -2.158290065035 4.146945693653 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -2.686890398938 -2.158290065035 4.146945693653 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 0.544724588724 -2.192600215996 3.290612517083 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 0.544724588724 -2.192600215996 3.290612517083 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -2.686682150624 2.158687240313 4.146981598449 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 -2.686682150624 2.158687240313 4.146981598449 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 0.544783554686 2.192972258262 3.290179769799 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 0.544783554686 2.192972258262 3.290179769799 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 -3.823821377370 -1.328923180715 -1.327503985915 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 26 SP 3 bf 70 - 73 -3.823821377370 -1.328923180715 -1.327503985915 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 27 SP 1 bf 74 - 77 -3.823821377370 -1.328923180715 -1.327503985915 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 -3.823821377370 -1.328923180715 -1.327503985915 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 -4.947575458489 -2.359084606832 -2.699571770041 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 -4.947575458489 -2.359084606832 -2.699571770041 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 31 S 6 bf 86 - 86 -3.823908071800 1.328664820385 -1.327575795508 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 32 SP 3 bf 87 - 90 -3.823908071800 1.328664820385 -1.327575795508 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 33 SP 1 bf 91 - 94 -3.823908071800 1.328664820385 -1.327575795508 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 34 D 1 bf 95 - 100 -3.823908071800 1.328664820385 -1.327575795508 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -4.947697877120 2.358622353106 -2.699779639915 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 -4.947697877120 2.358622353106 -2.699779639915 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -1.766623416306 4.589530701517 0.015129423965 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 -1.766623416306 4.589530701517 0.015129423965 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -1.766335092875 -4.589562655424 0.015573509606 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 -1.766335092875 -4.589562655424 0.015573509606 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 1.187269576671 1.323633930124 -1.882624265533 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 1.187269576671 1.323633930124 -1.882624265533 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 1.187269576671 1.323633930124 -1.882624265533 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 1.187269576671 1.323633930124 -1.882624265533 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 0.695309732233 2.676997248113 -3.311266670625 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 46 S 1 bf 123 - 123 0.695309732233 2.676997248113 -3.311266670625 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 47 S 6 bf 124 - 124 1.187055805555 -1.323592702562 -1.882450410729 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 48 SP 3 bf 125 - 128 1.187055805555 -1.323592702562 -1.882450410729 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 49 SP 1 bf 129 - 132 1.187055805555 -1.323592702562 -1.882450410729 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 50 D 1 bf 133 - 138 1.187055805555 -1.323592702562 -1.882450410729 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 0.695307373171 -2.676869006915 -3.311289347339 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 0.695307373171 -2.676869006915 -3.311289347339 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 3.207397842050 -2.201606884163 -0.375456180715 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 3.207397842050 -2.201606884163 -0.375456180715 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 3.207397842050 -2.201606884163 -0.375456180715 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 3.207397842050 -2.201606884163 -0.375456180715 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.207551295861 2.201558940384 -0.375560115652 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 3.207551295861 2.201558940384 -0.375560115652 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 3.207551295861 2.201558940384 -0.375560115652 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.207551295861 2.201558940384 -0.375560115652 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 4.462516337985 -0.000053372666 0.678353376741 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 4.462516337985 -0.000053372666 0.678353376741 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 4.462516337985 -0.000053372666 0.678353376741 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 4.462516337985 -0.000053372666 0.678353376741 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 6.431355855419 -0.000108347318 0.022248022308 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 6.431355855419 -0.000108347318 0.022248022308 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 4.192905331155 -0.000036341495 2.734853510032 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 4.192905331155 -0.000036341495 2.734853510032 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 660.4905471017 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=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.481859405 A.U. after 15 cycles NFock= 15 Conv=0.34D-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= 1.19D-01 1.73D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 7.38D-03 2.82D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 6.05D-05 1.56D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.51D-07 6.46D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.89D-10 2.48D-06. 62 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.77D-13 5.65D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.36D-16 1.64D-09. InvSVY: IOpt=1 It= 1 EMax= 1.05D-15 Solved reduced A of dimension 393 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 -19.17043 -10.29326 -10.24124 -10.24071 Alpha occ. eigenvalues -- -10.18820 -10.18817 -10.18050 -10.18031 -10.16679 Alpha occ. eigenvalues -- -10.16628 -1.08807 -0.99938 -0.83508 -0.76056 Alpha occ. eigenvalues -- -0.73413 -0.73231 -0.64132 -0.61238 -0.59943 Alpha occ. eigenvalues -- -0.58712 -0.52754 -0.51145 -0.49356 -0.47095 Alpha occ. eigenvalues -- -0.44316 -0.44293 -0.43499 -0.40647 -0.39957 Alpha occ. eigenvalues -- -0.38839 -0.38587 -0.37218 -0.35578 -0.34716 Alpha occ. eigenvalues -- -0.32446 -0.31752 -0.31365 -0.27944 -0.20259 Alpha occ. eigenvalues -- -0.18388 Alpha virt. eigenvalues -- 0.00073 0.01774 0.08053 0.10705 0.11392 Alpha virt. eigenvalues -- 0.12099 0.12597 0.13278 0.14451 0.14639 Alpha virt. eigenvalues -- 0.16447 0.16839 0.17585 0.19158 0.19229 Alpha virt. eigenvalues -- 0.20308 0.22875 0.23537 0.24294 0.25297 Alpha virt. eigenvalues -- 0.30958 0.31385 0.32789 0.35849 0.43748 Alpha virt. eigenvalues -- 0.47155 0.47591 0.49324 0.51332 0.52269 Alpha virt. eigenvalues -- 0.54235 0.54442 0.55283 0.56182 0.57467 Alpha virt. eigenvalues -- 0.60550 0.61899 0.63679 0.64623 0.67781 Alpha virt. eigenvalues -- 0.68828 0.70862 0.72264 0.74506 0.77135 Alpha virt. eigenvalues -- 0.77857 0.80106 0.80766 0.81614 0.83405 Alpha virt. eigenvalues -- 0.85086 0.85165 0.85699 0.88176 0.88271 Alpha virt. eigenvalues -- 0.88866 0.89392 0.89602 0.91399 0.92471 Alpha virt. eigenvalues -- 0.94192 0.95260 1.00792 1.01484 1.02675 Alpha virt. eigenvalues -- 1.03799 1.09769 1.09869 1.12962 1.18742 Alpha virt. eigenvalues -- 1.18865 1.22328 1.23674 1.28181 1.29234 Alpha virt. eigenvalues -- 1.37843 1.37963 1.42828 1.44446 1.45104 Alpha virt. eigenvalues -- 1.48257 1.50277 1.51873 1.53107 1.62209 Alpha virt. eigenvalues -- 1.64712 1.66557 1.71386 1.73664 1.77202 Alpha virt. eigenvalues -- 1.77559 1.79561 1.85593 1.86277 1.89942 Alpha virt. eigenvalues -- 1.91560 1.93143 1.96923 1.98779 1.99396 Alpha virt. eigenvalues -- 2.00534 2.02756 2.03242 2.05747 2.10419 Alpha virt. eigenvalues -- 2.12863 2.15876 2.16382 2.21802 2.24010 Alpha virt. eigenvalues -- 2.25826 2.27020 2.30438 2.31425 2.32074 Alpha virt. eigenvalues -- 2.38541 2.40984 2.41150 2.44512 2.45770 Alpha virt. eigenvalues -- 2.48408 2.52546 2.54763 2.59563 2.62920 Alpha virt. eigenvalues -- 2.67329 2.69128 2.69857 2.70414 2.73702 Alpha virt. eigenvalues -- 2.75653 2.83402 2.84920 2.85995 2.94539 Alpha virt. eigenvalues -- 3.11853 3.14239 4.01456 4.14537 4.14962 Alpha virt. eigenvalues -- 4.25175 4.27632 4.37383 4.41238 4.46797 Alpha virt. eigenvalues -- 4.51207 4.67793 4.94097 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17044 -19.17043 -10.29326 -10.24124 -10.24071 1 1 C 1S -0.00002 0.00001 -0.00004 -0.00011 -0.00015 2 2S -0.00009 0.00001 -0.00010 -0.00016 -0.00035 3 2PX -0.00003 0.00004 -0.00009 -0.00013 -0.00014 4 2PY -0.00001 0.00000 -0.00007 -0.00005 0.00002 5 2PZ 0.00002 -0.00006 0.00002 0.00021 0.00029 6 3S 0.00074 -0.00010 0.00078 -0.00016 0.00023 7 3PX 0.00011 0.00006 0.00010 0.00062 0.00159 8 3PY 0.00023 -0.00032 0.00001 0.00020 0.00098 9 3PZ -0.00040 0.00044 -0.00057 -0.00026 -0.00039 10 4XX -0.00003 0.00003 -0.00006 -0.00007 -0.00011 11 4YY -0.00002 0.00001 -0.00005 -0.00011 -0.00012 12 4ZZ -0.00002 -0.00001 -0.00001 -0.00011 -0.00017 13 4XY 0.00001 0.00000 -0.00003 -0.00001 0.00006 14 4XZ 0.00002 -0.00003 0.00003 -0.00001 0.00000 15 4YZ -0.00001 0.00000 0.00002 0.00004 -0.00004 16 2 C 1S 0.00001 -0.00002 0.00006 -0.00006 -0.00021 17 2S 0.00006 -0.00014 0.00018 -0.00046 -0.00109 18 2PX 0.00001 0.00005 0.00003 -0.00004 0.00002 19 2PY -0.00001 0.00000 0.00006 -0.00007 -0.00013 20 2PZ 0.00000 0.00002 0.00002 -0.00005 -0.00017 21 3S -0.00070 0.00122 -0.00117 0.00187 0.00514 22 3PX -0.00006 -0.00025 -0.00025 0.00102 0.00110 23 3PY -0.00033 0.00056 -0.00082 0.00045 0.00184 24 3PZ -0.00012 -0.00033 -0.00040 -0.00009 -0.00005 25 4XX -0.00001 0.00004 0.00005 -0.00003 -0.00008 26 4YY 0.00000 0.00000 0.00004 -0.00019 -0.00029 27 4ZZ 0.00001 0.00001 0.00006 -0.00012 -0.00021 28 4XY 0.00000 -0.00002 -0.00003 0.00008 0.00014 29 4XZ -0.00002 0.00001 -0.00004 -0.00010 -0.00015 30 4YZ -0.00001 -0.00002 -0.00002 -0.00003 -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 0.00137 -0.00030 -0.00117 0.00188 -0.00514 37 3PX -0.00022 -0.00013 -0.00025 0.00102 -0.00110 38 3PY -0.00063 0.00015 0.00082 -0.00045 0.00183 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 -0.00032 0.00068 0.00078 -0.00016 -0.00023 52 3PX 0.00002 0.00012 0.00010 0.00062 -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 0.00011 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 H 1S 0.00001 -0.00004 0.00002 0.00005 0.00012 62 2S 0.00012 -0.00015 0.00017 0.00052 0.00087 63 6 H 1S -0.00007 0.00009 -0.00008 -0.00003 -0.00016 64 2S 0.00006 -0.00047 0.00006 -0.00040 -0.00042 65 7 H 1S -0.00004 0.00000 0.00002 0.00005 -0.00012 66 2S -0.00018 0.00007 0.00017 0.00052 -0.00087 67 8 H 1S 0.00011 -0.00004 -0.00008 -0.00003 0.00016 68 2S -0.00047 -0.00009 0.00006 -0.00040 0.00042 69 9 C 1S -0.00001 0.00002 -0.00002 -0.00010 -0.00004 70 2S -0.00005 0.00012 -0.00008 -0.00017 -0.00011 71 2PX 0.00000 -0.00001 -0.00001 -0.00007 -0.00004 72 2PY 0.00001 0.00001 -0.00005 -0.00002 0.00001 73 2PZ 0.00000 -0.00003 0.00001 0.00001 -0.00003 74 3S 0.00066 -0.00127 0.00029 0.00047 -0.00133 75 3PX 0.00032 -0.00051 0.00030 0.00004 -0.00070 76 3PY 0.00024 -0.00001 0.00026 -0.00012 -0.00044 77 3PZ 0.00024 -0.00030 0.00022 -0.00007 -0.00075 78 4XX 0.00000 -0.00001 -0.00001 -0.00003 0.00001 79 4YY 0.00000 0.00002 -0.00003 -0.00007 -0.00007 80 4ZZ -0.00001 0.00003 -0.00003 -0.00011 -0.00005 81 4XY 0.00000 0.00001 0.00001 -0.00002 -0.00001 82 4XZ 0.00001 -0.00003 0.00002 -0.00002 -0.00001 83 4YZ -0.00001 0.00001 0.00000 -0.00006 -0.00007 84 10 H 1S 0.00001 0.00002 0.00003 0.00002 -0.00003 85 2S 0.00010 -0.00007 0.00014 -0.00020 -0.00037 86 11 C 1S 0.00002 0.00000 -0.00002 -0.00010 0.00004 87 2S 0.00013 -0.00001 -0.00008 -0.00017 0.00011 88 2PX -0.00001 -0.00001 -0.00001 -0.00007 0.00004 89 2PY -0.00001 -0.00002 0.00005 0.00002 0.00001 90 2PZ -0.00003 -0.00001 0.00001 0.00001 0.00003 91 3S -0.00141 0.00024 0.00029 0.00046 0.00133 92 3PX -0.00058 0.00015 0.00030 0.00004 0.00070 93 3PY 0.00008 -0.00023 -0.00026 0.00012 -0.00044 94 3PZ -0.00035 0.00013 0.00022 -0.00007 0.00075 95 4XX 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 96 4YY 0.00002 0.00000 -0.00003 -0.00007 0.00007 97 4ZZ 0.00004 0.00000 -0.00003 -0.00011 0.00005 98 4XY -0.00001 -0.00001 -0.00001 0.00002 -0.00001 99 4XZ -0.00003 0.00000 0.00002 -0.00002 0.00001 100 4YZ -0.00001 0.00000 0.00000 0.00006 -0.00007 101 12 H 1S 0.00002 0.00002 0.00003 0.00002 0.00003 102 2S -0.00010 0.00008 0.00014 -0.00020 0.00037 103 13 H 1S 0.00002 0.00001 -0.00001 -0.00009 0.00010 104 2S 0.00013 -0.00003 -0.00027 -0.00006 -0.00002 105 14 H 1S 0.00000 0.00002 -0.00001 -0.00009 -0.00010 106 2S -0.00006 0.00011 -0.00027 -0.00006 0.00003 107 15 C 1S 0.00001 0.00000 -0.00014 0.70218 -0.70236 108 2S 0.00024 0.00011 -0.00042 0.03471 -0.03592 109 2PX 0.00026 0.00000 0.00001 0.00033 -0.00027 110 2PY 0.00014 0.00004 0.00013 0.00018 0.00017 111 2PZ 0.00019 0.00001 0.00001 0.00059 -0.00072 112 3S -0.00215 -0.00018 0.00097 -0.00795 0.02201 113 3PX -0.00103 0.00022 0.00065 0.00011 0.00052 114 3PY -0.00070 -0.00012 -0.00051 -0.00066 -0.00572 115 3PZ -0.00088 0.00023 0.00076 -0.00113 0.00434 116 4XX 0.00014 -0.00001 0.00006 -0.00636 0.00606 117 4YY 0.00011 -0.00008 -0.00004 -0.00638 0.00571 118 4ZZ 0.00007 -0.00002 -0.00005 -0.00631 0.00596 119 4XY 0.00009 0.00003 -0.00004 0.00008 0.00006 120 4XZ 0.00009 -0.00001 0.00016 0.00016 -0.00012 121 4YZ 0.00007 0.00004 0.00000 -0.00011 0.00002 122 16 H 1S 0.00011 0.00007 0.00006 -0.00022 0.00016 123 2S 0.00006 0.00010 0.00033 0.00145 -0.00017 124 17 C 1S 0.00000 0.00001 -0.00014 0.70199 0.70256 125 2S 0.00004 0.00027 -0.00042 0.03470 0.03593 126 2PX -0.00008 0.00024 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-0.00217 0.01288 0.00167 0.00070 0.00466 147 3PX 0.00016 -0.00037 0.00058 -0.00050 -0.00092 148 3PY 0.00003 0.00037 -0.00011 -0.00052 0.00056 149 3PZ 0.00003 -0.00014 0.00044 -0.00018 -0.00017 150 4XX 0.00128 -0.00811 -0.00017 -0.00020 -0.00037 151 4YY 0.00124 -0.00820 -0.00050 -0.00007 -0.00044 152 4ZZ 0.00129 -0.00811 -0.00007 -0.00015 -0.00042 153 4XY 0.00001 -0.00001 -0.00018 0.00006 0.00013 154 4XZ -0.00001 -0.00005 -0.00018 -0.00029 -0.00034 155 4YZ 0.00000 -0.00001 -0.00016 0.00007 0.00012 156 20 O 1S 0.98103 0.15187 -0.00008 -0.00005 0.00016 157 2S 0.02540 0.00400 -0.00007 -0.00002 0.00050 158 2PX -0.00020 -0.00003 -0.00008 0.00008 -0.00004 159 2PY -0.00085 -0.00012 0.00000 -0.00003 -0.00003 160 2PZ -0.00014 0.00000 -0.00006 0.00006 -0.00002 161 3S 0.01293 0.00182 0.00167 0.00070 -0.00466 162 3PX -0.00040 0.00004 0.00058 -0.00050 0.00092 163 3PY -0.00035 -0.00014 0.00011 0.00052 0.00056 164 3PZ -0.00014 -0.00001 0.00044 -0.00018 0.00017 165 4XX -0.00812 -0.00123 -0.00017 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0.27955 133 4XX -0.00693 134 4YY 0.00815 135 4ZZ -0.00343 136 4XY 0.01082 137 4XZ 0.01094 138 4YZ 0.01430 139 18 H 1S 0.53223 140 2S 0.29826 141 19 O 1S 1.99238 142 2S 0.89918 143 2PX 0.93238 144 2PY 0.94932 145 2PZ 1.01552 146 3S 1.02323 147 3PX 0.52030 148 3PY 0.56558 149 3PZ 0.58460 150 4XX 0.00086 151 4YY -0.00162 152 4ZZ -0.00654 153 4XY 0.00754 154 4XZ 0.00382 155 4YZ 0.00628 156 20 O 1S 1.99238 157 2S 0.89918 158 2PX 0.93239 159 2PY 0.94933 160 2PZ 1.01549 161 3S 1.02323 162 3PX 0.52032 163 3PY 0.56557 164 3PZ 0.58457 165 4XX 0.00086 166 4YY -0.00162 167 4ZZ -0.00654 168 4XY 0.00754 169 4XZ 0.00382 170 4YZ 0.00628 171 21 C 1S 1.99201 172 2S 0.71310 173 2PX 0.70866 174 2PY 0.51736 175 2PZ 0.73274 176 3S 0.47411 177 3PX 0.23611 178 3PY 0.10667 179 3PZ 0.25034 180 4XX 0.01193 181 4YY 0.00118 182 4ZZ 0.01379 183 4XY 0.01804 184 4XZ 0.00776 185 4YZ 0.01627 186 22 H 1S 0.53862 187 2S 0.30640 188 23 H 1S 0.53904 189 2S 0.31145 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.061497 0.375291 -0.035370 0.339181 0.372524 0.352026 2 C 0.375291 5.029767 -0.023854 -0.035365 -0.038351 -0.034006 3 C -0.035370 -0.023854 5.029748 0.375298 0.002048 0.001753 4 C 0.339181 -0.035365 0.375298 5.061497 -0.032924 -0.030479 5 H 0.372524 -0.038351 0.002048 -0.032924 0.604338 -0.040774 6 H 0.352026 -0.034006 0.001753 -0.030479 -0.040774 0.608698 7 H -0.032925 0.002050 -0.038351 0.372528 -0.013181 0.004662 8 H -0.030476 0.001752 -0.034007 0.352021 0.004663 -0.014021 9 C -0.021560 0.511358 -0.044494 -0.030720 -0.006114 0.003919 10 H 0.005456 -0.053714 0.006254 -0.000187 -0.000043 -0.000192 11 C -0.030720 -0.044487 0.511400 -0.021563 0.002114 0.000943 12 H -0.000188 0.006254 -0.053713 0.005456 0.000006 0.000016 13 H 0.005444 0.000206 0.363142 -0.050000 -0.000125 -0.000175 14 H -0.049997 0.363142 0.000206 0.005444 -0.000810 -0.000703 15 C -0.018640 -0.011953 0.159100 -0.009649 0.000377 0.001399 16 H 0.000292 0.001795 -0.031324 0.001367 0.000006 -0.000069 17 C -0.009661 0.159140 -0.011948 -0.018638 0.002675 -0.012453 18 H 0.001368 -0.031341 0.001796 0.000292 -0.000098 0.000687 19 O -0.007171 -0.021077 -0.000631 0.001087 0.000097 0.016356 20 O 0.001087 -0.000631 -0.021067 -0.007174 -0.000035 -0.000046 21 C -0.000418 0.000315 0.000315 -0.000418 -0.000022 -0.000779 22 H 0.000098 -0.000132 -0.000132 0.000098 -0.000002 0.000316 23 H 0.000556 0.000908 0.000908 0.000556 0.000046 -0.001632 7 8 9 10 11 12 1 C -0.032925 -0.030476 -0.021560 0.005456 -0.030720 -0.000188 2 C 0.002050 0.001752 0.511358 -0.053714 -0.044487 0.006254 3 C -0.038351 -0.034007 -0.044494 0.006254 0.511400 -0.053713 4 C 0.372528 0.352021 -0.030720 -0.000187 -0.021563 0.005456 5 H -0.013181 0.004663 -0.006114 -0.000043 0.002114 0.000006 6 H 0.004662 -0.014021 0.003919 -0.000192 0.000943 0.000016 7 H 0.604337 -0.040778 0.002113 0.000006 -0.006112 -0.000043 8 H -0.040778 0.608701 0.000943 0.000016 0.003918 -0.000192 9 C 0.002113 0.000943 4.926732 0.368704 0.551157 -0.050675 10 H 0.000006 0.000016 0.368704 0.622238 -0.050670 -0.007451 11 C -0.006112 0.003918 0.551157 -0.050670 4.926654 0.368703 12 H -0.000043 -0.000192 -0.050675 -0.007451 0.368703 0.622245 13 H -0.000811 -0.000702 0.007152 -0.000136 -0.041431 -0.007465 14 H -0.000125 -0.000175 -0.041429 -0.007465 0.007152 -0.000136 15 C 0.002674 -0.012460 -0.032993 -0.000002 -0.034433 0.001182 16 H -0.000098 0.000687 0.002521 0.000003 -0.006343 0.000553 17 C 0.000377 0.001399 -0.034466 0.001182 -0.032999 -0.000002 18 H 0.000006 -0.000069 -0.006347 0.000553 0.002521 0.000003 19 O -0.000035 -0.000046 0.001073 -0.000032 0.000993 0.000002 20 O 0.000097 0.016362 0.000993 0.000002 0.001071 -0.000032 21 C -0.000022 -0.000779 -0.000148 0.000000 -0.000148 0.000000 22 H -0.000002 0.000316 0.000013 0.000000 0.000013 0.000000 23 H 0.000046 -0.001634 -0.000070 0.000000 -0.000070 0.000000 13 14 15 16 17 18 1 C 0.005444 -0.049997 -0.018640 0.000292 -0.009661 0.001368 2 C 0.000206 0.363142 -0.011953 0.001795 0.159140 -0.031341 3 C 0.363142 0.000206 0.159100 -0.031324 -0.011948 0.001796 4 C -0.050000 0.005444 -0.009649 0.001367 -0.018638 0.000292 5 H -0.000125 -0.000810 0.000377 0.000006 0.002675 -0.000098 6 H -0.000175 -0.000703 0.001399 -0.000069 -0.012453 0.000687 7 H -0.000811 -0.000125 0.002674 -0.000098 0.000377 0.000006 8 H -0.000702 -0.000175 -0.012460 0.000687 0.001399 -0.000069 9 C 0.007152 -0.041429 -0.032993 0.002521 -0.034466 -0.006347 10 H -0.000136 -0.007465 -0.000002 0.000003 0.001182 0.000553 11 C -0.041431 0.007152 -0.034433 -0.006343 -0.032999 0.002521 12 H -0.007465 -0.000136 0.001182 0.000553 -0.000002 0.000003 13 H 0.610282 -0.000004 -0.014279 -0.001371 0.001869 -0.000049 14 H -0.000004 0.610277 0.001870 -0.000049 -0.014281 -0.001371 15 C -0.014279 0.001870 4.956472 0.382449 0.452980 -0.039910 16 H -0.001371 -0.000049 0.382449 0.551239 -0.039910 -0.001043 17 C 0.001869 -0.014281 0.452980 -0.039910 4.956515 0.382445 18 H -0.000049 -0.001371 -0.039910 -0.001043 0.382445 0.551273 19 O -0.000023 0.001400 -0.032242 0.002415 0.209153 -0.037955 20 O 0.001400 -0.000023 0.209171 -0.037954 -0.032245 0.002415 21 C -0.000094 -0.000094 -0.052123 0.005572 -0.052127 0.005571 22 H 0.000001 0.000001 0.003053 0.000111 0.003054 0.000111 23 H 0.000011 0.000011 0.005197 -0.000368 0.005196 -0.000368 19 20 21 22 23 1 C -0.007171 0.001087 -0.000418 0.000098 0.000556 2 C -0.021077 -0.000631 0.000315 -0.000132 0.000908 3 C -0.000631 -0.021067 0.000315 -0.000132 0.000908 4 C 0.001087 -0.007174 -0.000418 0.000098 0.000556 5 H 0.000097 -0.000035 -0.000022 -0.000002 0.000046 6 H 0.016356 -0.000046 -0.000779 0.000316 -0.001632 7 H -0.000035 0.000097 -0.000022 -0.000002 0.000046 8 H -0.000046 0.016362 -0.000779 0.000316 -0.001634 9 C 0.001073 0.000993 -0.000148 0.000013 -0.000070 10 H -0.000032 0.000002 0.000000 0.000000 0.000000 11 C 0.000993 0.001071 -0.000148 0.000013 -0.000070 12 H 0.000002 -0.000032 0.000000 0.000000 0.000000 13 H -0.000023 0.001400 -0.000094 0.000001 0.000011 14 H 0.001400 -0.000023 -0.000094 0.000001 0.000011 15 C -0.032242 0.209171 -0.052123 0.003053 0.005197 16 H 0.002415 -0.037954 0.005572 0.000111 -0.000368 17 C 0.209153 -0.032245 -0.052127 0.003054 0.005196 18 H -0.037955 0.002415 0.005571 0.000111 -0.000368 19 O 8.238508 -0.040235 0.246438 -0.037529 -0.047729 20 O -0.040235 8.238472 0.246429 -0.037529 -0.047723 21 C 0.246438 0.246429 4.680537 0.364823 0.357237 22 H -0.037529 -0.037529 0.364823 0.610388 -0.062044 23 H -0.047729 -0.047723 0.357237 -0.062044 0.641459 Mulliken charges: 1 1 C -0.277693 2 C -0.157065 3 C -0.157078 4 C -0.277708 5 H 0.143583 6 H 0.144554 7 H 0.143585 8 H 0.144560 9 C -0.107662 10 H 0.115479 11 C -0.107663 12 H 0.115477 13 H 0.127157 14 H 0.127159 15 C 0.082760 16 H 0.169518 17 C 0.082741 18 H 0.169508 19 O -0.492817 20 O -0.492805 21 C 0.199931 22 H 0.154976 23 H 0.149505 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.010444 2 C -0.029906 3 C -0.029921 4 C 0.010436 9 C 0.007817 11 C 0.007813 15 C 0.252278 17 C 0.252249 19 O -0.492817 20 O -0.492805 21 C 0.504413 APT charges: 1 1 C -0.861245 2 C -0.592934 3 C -0.592927 4 C -0.861238 5 H 0.546126 6 H 0.334946 7 H 0.546142 8 H 0.334928 9 C -0.484312 10 H 0.584572 11 C -0.484313 12 H 0.584563 13 H 0.460203 14 H 0.460231 15 C -0.365167 16 H 0.517970 17 C -0.365266 18 H 0.517967 19 O -0.345482 20 O -0.345459 21 C -0.539883 22 H 0.630561 23 H 0.320017 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.019828 2 C -0.132703 3 C -0.132724 4 C 0.019831 9 C 0.100260 11 C 0.100250 15 C 0.152803 17 C 0.152701 19 O -0.345482 20 O -0.345459 21 C 0.410696 Electronic spatial extent (au): = 1390.8618 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3106 Y= 0.0001 Z= -0.2100 Tot= 0.3749 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8575 YY= -66.1585 ZZ= -61.7288 XY= 0.0002 XZ= 2.6012 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2759 YY= -1.5769 ZZ= 2.8528 XY= 0.0002 XZ= 2.6012 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 34.8821 YYY= 0.0001 ZZZ= -2.9496 XYY= -5.2685 XXY= -0.0011 XXZ= 1.4947 XZZ= 3.9435 YZZ= 0.0006 YYZ= -5.0908 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.6321 YYYY= -454.7221 ZZZZ= -407.1308 XXXY= -0.0005 XXXZ= 19.5291 YYYX= 0.0023 YYYZ= -0.0022 ZZZX= -0.3684 ZZZY= -0.0007 XXYY= -253.5584 XXZZ= -216.4336 YYZZ= -137.9496 XXYZ= 0.0003 YYXZ= 3.5044 ZZXY= -0.0003 N-N= 6.604905471017D+02 E-N=-2.486035045549D+03 KE= 4.958094713129D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.170440 29.026871 2 O -19.170428 29.026927 3 O -10.293256 15.889667 4 O -10.241240 15.882509 5 O -10.240712 15.893946 6 O -10.188199 15.891546 7 O -10.188174 15.884939 8 O -10.180504 15.882655 9 O -10.180307 15.889293 10 O -10.166795 15.876190 11 O -10.166283 15.886106 12 O -1.088074 2.283558 13 O -0.999385 2.767634 14 O -0.835081 1.394706 15 O -0.760559 1.677567 16 O -0.734133 1.497455 17 O -0.732313 1.513677 18 O -0.641316 1.900753 19 O -0.612375 1.610921 20 O -0.599429 1.542329 21 O -0.587123 1.401534 22 O -0.527544 1.247170 23 O -0.511448 1.103923 24 O -0.493561 1.049536 25 O -0.470953 1.359567 26 O -0.443157 1.027746 27 O -0.442931 1.608601 28 O -0.434994 1.690031 29 O -0.406473 1.392584 30 O -0.399570 1.219055 31 O -0.388386 1.812163 32 O -0.385874 1.223106 33 O -0.372175 1.422806 34 O -0.355784 1.384924 35 O -0.347158 2.474049 36 O -0.324458 1.482209 37 O -0.317524 1.405714 38 O -0.313651 1.774028 39 O -0.279438 1.502674 40 O -0.202590 1.352058 41 O -0.183883 1.752010 42 V 0.000734 1.510768 43 V 0.017744 1.637675 44 V 0.080534 0.954725 45 V 0.107047 1.041237 46 V 0.113920 1.991279 47 V 0.120987 0.961885 48 V 0.125974 1.514074 49 V 0.132783 1.334212 50 V 0.144513 1.274145 51 V 0.146387 1.254312 52 V 0.164467 1.924861 53 V 0.168395 1.646790 54 V 0.175847 1.299155 55 V 0.191582 1.262882 56 V 0.192288 1.997530 57 V 0.203080 1.233130 58 V 0.228750 1.228985 59 V 0.235374 1.167229 60 V 0.242938 1.427067 61 V 0.252973 1.464717 62 V 0.309583 1.689262 63 V 0.313850 1.508019 64 V 0.327888 1.919291 65 V 0.358492 2.545180 66 V 0.437478 1.981520 67 V 0.471551 1.808768 68 V 0.475912 1.813613 69 V 0.493240 1.677224 70 V 0.513319 2.067562 71 V 0.522686 1.954676 72 V 0.542349 2.476074 73 V 0.544421 1.920985 74 V 0.552830 1.951542 75 V 0.561822 2.277037 76 V 0.574673 2.142385 77 V 0.605500 2.269633 78 V 0.618992 1.980566 79 V 0.636787 1.989857 80 V 0.646227 2.490659 81 V 0.677814 2.473485 82 V 0.688277 2.500635 83 V 0.708621 2.479204 84 V 0.722638 2.480982 85 V 0.745062 2.569221 86 V 0.771349 2.526573 87 V 0.778573 2.228513 88 V 0.801058 2.668516 89 V 0.807659 2.458870 90 V 0.816141 2.575479 91 V 0.834047 2.514404 92 V 0.850862 2.703752 93 V 0.851651 2.260953 94 V 0.856993 2.778672 95 V 0.881764 2.806188 96 V 0.882713 2.626996 97 V 0.888656 2.727558 98 V 0.893917 2.460777 99 V 0.896015 2.577727 100 V 0.913986 2.683377 101 V 0.924715 2.583999 102 V 0.941919 2.582388 103 V 0.952604 2.695626 104 V 1.007920 2.239696 105 V 1.014836 2.432022 106 V 1.026747 2.835781 107 V 1.037994 2.336714 108 V 1.097688 3.176075 109 V 1.098687 2.941516 110 V 1.129622 2.461352 111 V 1.187424 2.701362 112 V 1.188646 3.037345 113 V 1.223283 2.411705 114 V 1.236741 2.496292 115 V 1.281807 2.619753 116 V 1.292343 2.575761 117 V 1.378427 2.658408 118 V 1.379634 2.833222 119 V 1.428285 2.612496 120 V 1.444462 2.590103 121 V 1.451037 2.633021 122 V 1.482575 2.611918 123 V 1.502774 2.854356 124 V 1.518734 2.814944 125 V 1.531072 2.760484 126 V 1.622094 2.793451 127 V 1.647117 2.765048 128 V 1.665569 2.877743 129 V 1.713860 2.911096 130 V 1.736640 2.905717 131 V 1.772024 2.929596 132 V 1.775589 3.074922 133 V 1.795610 3.099216 134 V 1.855934 3.224034 135 V 1.862774 3.107593 136 V 1.899416 3.317414 137 V 1.915599 3.229678 138 V 1.931429 3.860309 139 V 1.969227 3.391339 140 V 1.987794 3.402602 141 V 1.993957 3.617363 142 V 2.005340 3.415427 143 V 2.027559 3.666269 144 V 2.032416 3.533187 145 V 2.057475 3.452183 146 V 2.104190 3.471008 147 V 2.128629 3.540830 148 V 2.158762 3.709500 149 V 2.163820 3.696027 150 V 2.218016 3.479191 151 V 2.240102 3.497924 152 V 2.258258 3.596291 153 V 2.270196 3.522943 154 V 2.304375 3.965318 155 V 2.314253 3.629633 156 V 2.320745 3.612383 157 V 2.385414 3.744574 158 V 2.409836 3.825991 159 V 2.411503 3.714466 160 V 2.445121 3.898513 161 V 2.457704 3.856402 162 V 2.484078 3.901064 163 V 2.525463 3.951442 164 V 2.547630 4.030037 165 V 2.595625 4.300152 166 V 2.629195 4.422985 167 V 2.673294 4.227653 168 V 2.691276 4.250866 169 V 2.698565 4.367739 170 V 2.704145 4.335435 171 V 2.737019 4.261362 172 V 2.756534 4.301657 173 V 2.834019 4.415823 174 V 2.849198 4.641278 175 V 2.859950 4.635440 176 V 2.945394 4.770581 177 V 3.118534 4.888226 178 V 3.142391 4.867370 179 V 4.014556 10.856311 180 V 4.145374 10.684833 181 V 4.149622 10.153378 182 V 4.251753 10.325684 183 V 4.276315 10.302779 184 V 4.373828 10.564950 185 V 4.412382 10.414633 186 V 4.467970 10.422144 187 V 4.512070 10.458670 188 V 4.677932 10.784343 189 V 4.940967 11.864937 Total kinetic energy from orbitals= 4.958094713129D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 194.529 0.008 175.147 1.193 0.000 128.421 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 0.000882871 -0.008985618 0.012547268 2 6 0.019803447 0.001114356 -0.007022909 3 6 0.019806772 -0.001101171 -0.007025035 4 6 0.000888480 0.008985547 0.012545425 5 1 0.004651237 0.001710160 -0.004546071 6 1 -0.008481100 0.000241103 -0.003088703 7 1 0.004648335 -0.001710831 -0.004546811 8 1 -0.008481432 -0.000243695 -0.003087458 9 6 -0.018756374 0.018674555 0.000431541 10 1 0.000351927 -0.000822224 -0.002243508 11 6 -0.018758582 -0.018678342 0.000420938 12 1 0.000352827 0.000823168 -0.002240510 13 1 -0.004472745 0.000263397 0.000207068 14 1 -0.004468074 -0.000257769 0.000201686 15 6 0.001340389 0.021219793 0.022371349 16 1 0.003596901 -0.005361250 -0.009570452 17 6 0.001351552 -0.021239734 0.022347289 18 1 0.003596353 0.005364589 -0.009562660 19 8 0.007539148 0.017450397 -0.001529483 20 8 0.007533207 -0.017446967 -0.001528855 21 6 -0.021052159 -0.000002137 -0.021547783 22 1 0.000676544 -0.000000646 0.008315586 23 1 0.007450476 0.000003318 -0.001847909 ------------------------------------------------------------------- Cartesian Forces: Max 0.022371349 RMS 0.010075822 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015316363 RMS 0.003644378 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 --- -0.04346 0.00052 0.00057 0.00208 0.00370 Eigenvalues --- 0.00736 0.01351 0.01369 0.01494 0.01591 Eigenvalues --- 0.01864 0.01978 0.02291 0.02366 0.02510 Eigenvalues --- 0.02913 0.03108 0.03317 0.03321 0.03727 Eigenvalues --- 0.04193 0.04291 0.04731 0.05019 0.05281 Eigenvalues --- 0.05302 0.05453 0.05786 0.06217 0.06466 Eigenvalues --- 0.08244 0.08438 0.08848 0.09479 0.11215 Eigenvalues --- 0.11795 0.12189 0.12733 0.15494 0.16233 Eigenvalues --- 0.16925 0.18888 0.23094 0.23916 0.25540 Eigenvalues --- 0.26083 0.27580 0.28273 0.29850 0.30385 Eigenvalues --- 0.31018 0.32082 0.33256 0.33973 0.35164 Eigenvalues --- 0.35184 0.36042 0.36146 0.38804 0.38927 Eigenvalues --- 0.40717 0.40995 0.43345 Eigenvectors required to have negative eigenvalues: R7 R11 D77 D79 D86 1 0.55210 0.55197 0.18646 -0.18645 0.13885 D82 R20 D73 D75 D22 1 -0.13883 -0.13838 -0.11771 0.11771 -0.11477 RFO step: Lambda0=4.429044759D-03 Lambda=-1.42218936D-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)= 0.03191485 RMS(Int)= 0.00050427 Iteration 2 RMS(Cart)= 0.00052609 RMS(Int)= 0.00021436 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021436 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84865 0.00305 0.00000 0.00834 0.00846 2.85711 R2 2.91201 0.00338 0.00000 0.02076 0.02069 2.93270 R3 2.09785 -0.00670 0.00000 -0.01457 -0.01457 2.08327 R4 2.09493 -0.00749 0.00000 -0.01618 -0.01602 2.07891 R5 2.62799 0.01531 0.00000 -0.00359 -0.00384 2.62415 R6 2.05900 -0.00042 0.00000 -0.00086 -0.00086 2.05815 R7 4.05228 0.00080 0.00000 0.17514 0.17530 4.22758 R8 2.84861 0.00305 0.00000 0.00835 0.00848 2.85709 R9 2.62796 0.01532 0.00000 -0.00358 -0.00382 2.62413 R10 2.05899 -0.00041 0.00000 -0.00085 -0.00085 2.05814 R11 4.05271 0.00080 0.00000 0.17510 0.17527 4.22798 R12 2.09784 -0.00670 0.00000 -0.01457 -0.01457 2.08327 R13 2.09494 -0.00749 0.00000 -0.01618 -0.01603 2.07891 R14 4.29248 0.00202 0.00000 0.05760 0.05766 4.35015 R15 4.29261 0.00202 0.00000 0.05759 0.05766 4.35026 R16 2.05101 0.00172 0.00000 0.00359 0.00359 2.05460 R17 2.65759 -0.01366 0.00000 -0.00167 -0.00219 2.65540 R18 2.05101 0.00172 0.00000 0.00359 0.00359 2.05460 R19 2.02846 0.00229 0.00000 0.00379 0.00379 2.03225 R20 2.64723 0.00406 0.00000 -0.01756 -0.01702 2.63021 R21 2.66899 -0.00857 0.00000 -0.02611 -0.02631 2.64269 R22 2.02849 0.00229 0.00000 0.00378 0.00378 2.03227 R23 2.66903 -0.00857 0.00000 -0.02611 -0.02631 2.64272 R24 2.74457 -0.01321 0.00000 -0.03748 -0.03752 2.70705 R25 2.74459 -0.01321 0.00000 -0.03748 -0.03753 2.70706 R26 2.07528 -0.00199 0.00000 0.00038 0.00038 2.07567 R27 2.07410 -0.00233 0.00000 -0.00114 -0.00142 2.07268 A1 1.96889 -0.00116 0.00000 -0.00095 -0.00132 1.96757 A2 1.88372 0.00038 0.00000 -0.00508 -0.00512 1.87860 A3 1.91821 -0.00015 0.00000 0.00338 0.00377 1.92198 A4 1.91225 0.00039 0.00000 -0.00329 -0.00301 1.90924 A5 1.93017 0.00093 0.00000 0.00723 0.00705 1.93722 A6 1.84595 -0.00035 0.00000 -0.00170 -0.00183 1.84412 A7 2.09760 -0.00051 0.00000 0.00065 0.00115 2.09875 A8 2.00368 0.00024 0.00000 0.01005 0.01000 2.01368 A9 1.69707 -0.00308 0.00000 -0.03393 -0.03400 1.66307 A10 2.10639 -0.00134 0.00000 -0.01239 -0.01281 2.09358 A11 1.66906 0.00668 0.00000 0.03129 0.03106 1.70013 A12 1.71095 0.00004 0.00000 0.00499 0.00549 1.71644 A13 2.09766 -0.00051 0.00000 0.00064 0.00114 2.09879 A14 2.00372 0.00024 0.00000 0.01004 0.00999 2.01371 A15 1.69700 -0.00308 0.00000 -0.03395 -0.03401 1.66298 A16 2.10638 -0.00134 0.00000 -0.01239 -0.01280 2.09358 A17 1.66904 0.00668 0.00000 0.03128 0.03105 1.70010 A18 1.71082 0.00004 0.00000 0.00506 0.00556 1.71637 A19 1.96887 -0.00116 0.00000 -0.00095 -0.00131 1.96756 A20 1.91226 0.00039 0.00000 -0.00330 -0.00302 1.90924 A21 1.93019 0.00093 0.00000 0.00723 0.00705 1.93723 A22 1.88376 0.00038 0.00000 -0.00509 -0.00513 1.87863 A23 1.91819 -0.00015 0.00000 0.00338 0.00377 1.92196 A24 1.84593 -0.00035 0.00000 -0.00169 -0.00182 1.84411 A25 2.14665 -0.00067 0.00000 0.00472 0.00486 2.15151 A26 2.14664 -0.00067 0.00000 0.00472 0.00486 2.15150 A27 2.11454 -0.00009 0.00000 -0.00848 -0.00857 2.10598 A28 2.05849 -0.00022 0.00000 0.00588 0.00565 2.06414 A29 2.09698 -0.00005 0.00000 -0.00221 -0.00236 2.09462 A30 2.05853 -0.00022 0.00000 0.00587 0.00563 2.06416 A31 2.11454 -0.00009 0.00000 -0.00848 -0.00857 2.10597 A32 2.09694 -0.00005 0.00000 -0.00219 -0.00234 2.09460 A33 1.53274 0.00303 0.00000 0.00502 0.00436 1.53710 A34 1.88078 -0.00063 0.00000 -0.00865 -0.00860 1.87218 A35 1.79129 0.00537 0.00000 0.01992 0.01976 1.81106 A36 2.30126 -0.00511 0.00000 -0.03764 -0.03743 2.26383 A37 1.94100 0.00391 0.00000 0.03388 0.03379 1.97479 A38 1.90600 -0.00242 0.00000 -0.00154 -0.00170 1.90430 A39 1.88103 -0.00064 0.00000 -0.00873 -0.00867 1.87236 A40 1.53289 0.00304 0.00000 0.00501 0.00434 1.53724 A41 1.79125 0.00538 0.00000 0.01992 0.01977 1.81102 A42 2.30112 -0.00510 0.00000 -0.03760 -0.03739 2.26373 A43 1.90598 -0.00242 0.00000 -0.00155 -0.00170 1.90428 A44 1.94094 0.00391 0.00000 0.03389 0.03380 1.97474 A45 1.87452 0.00012 0.00000 -0.00452 -0.00452 1.87001 A46 1.87452 0.00011 0.00000 -0.00452 -0.00452 1.87000 A47 1.86180 0.00452 0.00000 0.01074 0.01080 1.87260 A48 1.88856 0.00115 0.00000 0.01768 0.01732 1.90588 A49 1.89786 -0.00030 0.00000 0.00783 0.00760 1.90546 A50 1.88853 0.00115 0.00000 0.01769 0.01733 1.90586 A51 1.89789 -0.00031 0.00000 0.00781 0.00757 1.90546 A52 2.02283 -0.00537 0.00000 -0.05676 -0.05656 1.96627 A53 1.07231 -0.00008 0.00000 -0.00572 -0.00590 1.06641 A54 1.81198 -0.00011 0.00000 -0.00100 -0.00102 1.81096 A55 1.81187 -0.00010 0.00000 -0.00099 -0.00100 1.81087 D1 -0.58690 -0.00322 0.00000 0.01121 0.01103 -0.57588 D2 2.95952 0.00120 0.00000 0.01836 0.01822 2.97774 D3 1.17327 0.00265 0.00000 0.02742 0.02699 1.20026 D4 1.52826 -0.00320 0.00000 0.00298 0.00294 1.53120 D5 -1.20850 0.00123 0.00000 0.01013 0.01013 -1.19837 D6 -2.99476 0.00267 0.00000 0.01919 0.01891 -2.97585 D7 -2.74973 -0.00349 0.00000 -0.00006 -0.00007 -2.74980 D8 0.79670 0.00094 0.00000 0.00709 0.00712 0.80381 D9 -0.98956 0.00238 0.00000 0.01615 0.01589 -0.97366 D10 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D11 2.09902 0.00000 0.00000 -0.00937 -0.00942 2.08960 D12 -2.15608 0.00034 0.00000 -0.00918 -0.00933 -2.16542 D13 -2.09876 0.00000 0.00000 0.00935 0.00940 -2.08936 D14 0.00015 0.00000 0.00000 -0.00001 -0.00001 0.00014 D15 2.02824 0.00035 0.00000 0.00017 0.00007 2.02831 D16 2.15633 -0.00034 0.00000 0.00918 0.00933 2.16566 D17 -2.02795 -0.00035 0.00000 -0.00019 -0.00009 -2.02803 D18 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D19 1.72170 -0.00041 0.00000 0.02537 0.02539 1.74709 D20 -0.46350 0.00052 0.00000 0.01905 0.01930 -0.44420 D21 -2.53239 -0.00023 0.00000 0.02016 0.02025 -2.51214 D22 -2.69901 0.00134 0.00000 -0.04101 -0.04099 -2.73999 D23 0.61605 0.00369 0.00000 -0.00945 -0.00927 0.60679 D24 0.01381 -0.00297 0.00000 -0.04315 -0.04302 -0.02921 D25 -2.95431 -0.00061 0.00000 -0.01159 -0.01130 -2.96561 D26 1.80820 0.00097 0.00000 -0.02041 -0.02027 1.78794 D27 -1.15992 0.00333 0.00000 0.01115 0.01146 -1.14847 D28 -1.10284 -0.00276 0.00000 -0.01805 -0.01766 -1.12050 D29 2.84958 0.00168 0.00000 0.02272 0.02293 2.87251 D30 0.90784 -0.00326 0.00000 -0.01410 -0.01402 0.89382 D31 1.01689 -0.00248 0.00000 -0.01740 -0.01715 0.99974 D32 -1.31388 0.00196 0.00000 0.02337 0.02344 -1.29044 D33 3.02757 -0.00299 0.00000 -0.01345 -0.01351 3.01406 D34 -3.13477 -0.00233 0.00000 -0.02199 -0.02168 3.12674 D35 0.81765 0.00211 0.00000 0.01878 0.01890 0.83656 D36 -1.12408 -0.00284 0.00000 -0.01805 -0.01804 -1.14213 D37 0.58671 0.00322 0.00000 -0.01120 -0.01102 0.57569 D38 -1.52847 0.00320 0.00000 -0.00297 -0.00293 -1.53140 D39 2.74953 0.00349 0.00000 0.00006 0.00007 2.74960 D40 -2.95948 -0.00120 0.00000 -0.01840 -0.01825 -2.97772 D41 1.20853 -0.00123 0.00000 -0.01016 -0.01016 1.19837 D42 -0.79666 -0.00094 0.00000 -0.00713 -0.00715 -0.80381 D43 -1.17341 -0.00264 0.00000 -0.02739 -0.02696 -1.20037 D44 2.99460 -0.00267 0.00000 -0.01915 -0.01887 2.97573 D45 0.98941 -0.00238 0.00000 -0.01612 -0.01587 0.97355 D46 -0.61594 -0.00369 0.00000 0.00944 0.00926 -0.60668 D47 2.69912 -0.00134 0.00000 0.04099 0.04097 2.74009 D48 2.95416 0.00061 0.00000 0.01163 0.01134 2.96550 D49 -0.01397 0.00297 0.00000 0.04318 0.04305 0.02908 D50 1.15994 -0.00333 0.00000 -0.01118 -0.01148 1.14846 D51 -1.80819 -0.00098 0.00000 0.02037 0.02023 -1.78796 D52 -2.84942 -0.00168 0.00000 -0.02275 -0.02295 -2.87237 D53 1.10297 0.00276 0.00000 0.01804 0.01765 1.12062 D54 -0.90766 0.00326 0.00000 0.01407 0.01398 -0.89367 D55 1.31399 -0.00196 0.00000 -0.02338 -0.02345 1.29055 D56 -1.01680 0.00248 0.00000 0.01741 0.01716 -0.99964 D57 -3.02743 0.00298 0.00000 0.01343 0.01349 -3.01394 D58 -0.81750 -0.00211 0.00000 -0.01880 -0.01892 -0.83643 D59 3.13489 0.00233 0.00000 0.02199 0.02168 -3.12662 D60 1.12426 0.00283 0.00000 0.01802 0.01801 1.14227 D61 0.46325 -0.00052 0.00000 -0.01904 -0.01929 0.44396 D62 -1.72192 0.00041 0.00000 -0.02536 -0.02538 -1.74730 D63 2.53215 0.00023 0.00000 -0.02015 -0.02024 2.51191 D64 0.50838 -0.00079 0.00000 -0.02370 -0.02383 0.48455 D65 -1.20898 -0.00071 0.00000 -0.02212 -0.02221 -1.23120 D66 -0.50826 0.00079 0.00000 0.02369 0.02383 -0.48444 D67 1.20927 0.00071 0.00000 0.02208 0.02218 1.23145 D68 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00004 D69 2.96990 -0.00234 0.00000 -0.03188 -0.03215 2.93775 D70 -2.96999 0.00233 0.00000 0.03190 0.03216 -2.93782 D71 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 D72 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D73 1.80660 0.00098 0.00000 -0.02194 -0.02163 1.78497 D74 -1.93358 -0.00478 0.00000 -0.01808 -0.01783 -1.95140 D75 -1.80629 -0.00099 0.00000 0.02185 0.02154 -1.78476 D76 0.00035 0.00000 0.00000 -0.00009 -0.00009 0.00026 D77 2.54336 -0.00576 0.00000 0.00377 0.00371 2.54708 D78 1.93342 0.00478 0.00000 0.01810 0.01785 1.95128 D79 -2.54312 0.00576 0.00000 -0.00383 -0.00377 -2.54689 D80 -0.00011 0.00000 0.00000 0.00003 0.00003 -0.00008 D81 1.95634 0.00009 0.00000 -0.01349 -0.01345 1.94289 D82 -2.71087 0.00651 0.00000 0.00817 0.00843 -2.70244 D83 -0.03594 -0.00082 0.00000 -0.01267 -0.01258 -0.04852 D84 -1.95642 -0.00008 0.00000 0.01352 0.01349 -1.94293 D85 0.03611 0.00082 0.00000 0.01262 0.01254 0.04865 D86 2.71065 -0.00651 0.00000 -0.00813 -0.00838 2.70227 D87 -0.05702 -0.00152 0.00000 -0.02045 -0.02049 -0.07751 D88 -2.08545 -0.00575 0.00000 -0.05532 -0.05564 -2.14109 D89 1.98702 0.00038 0.00000 -0.00156 -0.00165 1.98536 D90 0.05696 0.00152 0.00000 0.02047 0.02051 0.07747 D91 2.08540 0.00575 0.00000 0.05533 0.05565 2.14105 D92 -1.98706 -0.00038 0.00000 0.00156 0.00165 -1.98541 D93 -0.45650 -0.00257 0.00000 -0.01372 -0.01387 -0.47036 D94 -1.56441 -0.00246 0.00000 -0.00747 -0.00742 -1.57183 D95 1.56438 0.00246 0.00000 0.00747 0.00742 1.57180 D96 0.45647 0.00257 0.00000 0.01373 0.01387 0.47034 D97 -2.58766 -0.00006 0.00000 -0.00313 -0.00322 -2.59088 D98 2.58762 0.00006 0.00000 0.00313 0.00323 2.59084 Item Value Threshold Converged? Maximum Force 0.015316 0.000450 NO RMS Force 0.003644 0.000300 NO Maximum Displacement 0.121739 0.001800 NO RMS Displacement 0.031918 0.001200 NO Predicted change in Energy=-4.921671D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.709942 -0.775884 1.435822 2 6 0 -1.135121 -1.360212 0.107786 3 6 0 -1.135275 1.360231 0.107728 4 6 0 -0.709950 0.776035 1.435763 5 1 0 -1.412878 -1.141879 2.202151 6 1 0 0.275733 -1.170016 1.724522 7 1 0 -1.412780 1.142088 2.202162 8 1 0 0.275757 1.170212 1.724298 9 6 0 -2.072542 -0.702650 -0.677824 10 1 0 -2.656764 -1.246525 -1.416059 11 6 0 -2.072594 0.702525 -0.677864 12 1 0 -2.656842 1.246300 -1.416156 13 1 0 -0.999279 2.436032 0.006014 14 1 0 -0.999100 -2.436027 0.006221 15 6 0 0.689508 0.695920 -1.003391 16 1 0 0.419086 1.382957 -1.785300 17 6 0 0.689421 -0.695927 -1.003322 18 1 0 0.419093 -1.382929 -1.785305 19 8 0 1.746734 -1.153718 -0.210715 20 8 0 1.746795 1.153682 -0.210761 21 6 0 2.384238 -0.000029 0.350236 22 1 0 3.445409 -0.000055 0.066704 23 1 0 2.237291 -0.000008 1.437164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511919 0.000000 3 C 2.551025 2.720443 0.000000 4 C 1.551919 2.551048 1.511907 0.000000 5 H 1.102421 2.123955 3.274787 2.181710 0.000000 6 H 1.100110 2.154187 3.317697 2.200470 1.755086 7 H 2.181714 3.274906 2.123970 1.102422 2.283968 8 H 2.200479 3.317640 2.154163 1.100112 2.902688 9 C 2.515858 1.388642 2.398132 2.917261 2.987028 10 H 3.484946 2.156484 3.381129 4.001715 3.827486 11 C 2.917222 2.398121 1.388632 2.515874 3.483037 12 H 4.001678 3.381115 2.156472 3.484965 4.510321 13 H 3.527672 3.800037 1.089123 2.209860 4.218475 14 H 2.209853 1.089126 3.800055 3.527682 2.582274 15 C 3.174023 2.965074 2.237348 2.813249 4.251239 16 H 4.038678 3.677542 2.449513 3.466745 5.062673 17 C 2.813189 2.237139 2.965086 3.173964 3.859222 18 H 3.466826 2.449468 3.677576 4.038706 4.394773 19 O 2.981459 2.906746 3.837619 3.531307 3.975576 20 O 3.531291 3.837523 2.906962 2.981485 4.590782 21 C 3.369629 3.780843 3.781017 3.369665 4.376243 22 H 4.443347 4.778386 4.778570 4.443382 5.428338 23 H 3.047649 3.871766 3.871932 3.047700 3.900360 6 7 8 9 10 6 H 0.000000 7 H 2.902592 0.000000 8 H 2.340228 1.755079 0.000000 9 C 3.391768 3.483197 3.846077 0.000000 10 H 4.297516 4.510487 4.929720 1.087248 0.000000 11 C 3.846103 2.987159 3.391735 1.405175 2.164482 12 H 4.929751 3.827633 4.297485 2.164474 2.492826 13 H 4.193150 2.582312 2.486064 3.386865 4.281446 14 H 2.486070 4.218554 4.193091 2.150533 2.487095 15 C 3.330831 3.859307 2.799362 3.113023 3.891134 16 H 4.342473 4.394725 3.518960 3.432852 4.063419 17 C 2.799470 4.251197 3.330691 2.781084 3.416206 18 H 3.519201 5.062743 4.342394 2.810256 3.100942 19 O 2.430895 4.590777 3.362841 3.874083 4.566428 20 O 3.362873 3.975581 2.430777 4.272172 5.158011 21 C 2.775487 4.376232 2.775464 4.627469 5.485003 22 H 3.763511 5.428322 3.763487 5.612107 6.402249 23 H 2.302000 3.900337 2.302059 4.851963 5.800557 11 12 13 14 15 11 C 0.000000 12 H 1.087250 0.000000 13 H 2.150522 2.487076 0.000000 14 H 3.386868 4.281448 4.872059 0.000000 15 C 2.781226 3.416336 2.626574 3.698622 0.000000 16 H 2.810315 3.101012 2.515857 4.450330 1.075421 17 C 3.112927 3.891035 3.698599 2.626448 1.391847 18 H 3.432790 4.063310 4.450289 2.515920 2.237438 19 O 4.272135 5.157970 4.524806 3.038253 2.273153 20 O 3.874205 4.566572 3.038476 4.524714 1.398451 21 C 4.627518 5.485068 4.183428 4.183230 2.277885 22 H 5.612162 6.402324 5.068871 5.068657 3.037182 23 H 4.852011 5.800626 4.296262 4.296047 2.972584 16 17 18 19 20 16 H 0.000000 17 C 2.237482 0.000000 18 H 2.765886 1.075429 0.000000 19 O 3.267520 1.398467 2.072319 0.000000 20 O 2.072330 2.273158 3.267473 2.307400 0.000000 21 C 3.214807 2.277894 3.214770 1.432508 1.432515 22 H 3.808053 3.037214 3.808001 2.072052 2.072049 23 H 3.950030 2.972571 3.950016 2.070555 2.070566 21 22 23 21 C 0.000000 22 H 1.098396 0.000000 23 H 1.096816 1.826940 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.736023 -0.775849 1.424847 2 6 0 -1.142017 -1.360219 0.090838 3 6 0 -1.142194 1.360224 0.090702 4 6 0 -0.736044 0.776070 1.424744 5 1 0 -1.449925 -1.141830 2.180977 6 1 0 0.245393 -1.169964 1.727731 7 1 0 -1.449849 1.142138 2.180925 8 1 0 0.245399 1.170263 1.727441 9 6 0 -2.068026 -0.702687 -0.708216 10 1 0 -2.641545 -1.246589 -1.454778 11 6 0 -2.068090 0.702488 -0.708297 12 1 0 -2.641643 1.246237 -1.454946 13 1 0 -1.004756 2.436024 -0.009072 14 1 0 -1.004537 -2.436035 -0.008726 15 6 0 0.698416 0.695899 -0.993988 16 1 0 0.439284 1.382912 -1.779733 17 6 0 0.698340 -0.695948 -0.993882 18 1 0 0.439315 -1.382974 -1.779660 19 8 0 1.744127 -1.153707 -0.186109 20 8 0 1.744168 1.153693 -0.186219 21 6 0 2.373472 0.000004 0.383938 22 1 0 3.438618 -0.000020 0.115726 23 1 0 2.210878 0.000054 1.468635 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9063658 1.0592056 0.9899445 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 656.2993621763 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\exo\xlt15exots_dpt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000014 0.006239 -0.000004 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=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.486813646 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 -0.000210422 -0.002877450 0.004859531 2 6 0.008642360 0.000595037 -0.003666300 3 6 0.008645143 -0.000588977 -0.003668687 4 6 -0.000208313 0.002877664 0.004858449 5 1 0.001507982 0.000581273 -0.001407671 6 1 -0.003322736 -0.000539449 -0.001798969 7 1 0.001506694 -0.000581590 -0.001408245 8 1 -0.003322876 0.000537999 -0.001797897 9 6 -0.008256221 0.006044785 0.001196353 10 1 0.000581613 -0.000240248 -0.001146337 11 6 -0.008256404 -0.006046142 0.001192197 12 1 0.000581513 0.000240716 -0.001144831 13 1 -0.002391743 0.000228638 0.000485200 14 1 -0.002388883 -0.000226508 0.000481883 15 6 -0.000821039 0.009551369 0.009120120 16 1 0.001637911 -0.002789841 -0.004256646 17 6 -0.000811423 -0.009559798 0.009108093 18 1 0.001635643 0.002790386 -0.004252906 19 8 0.004062419 0.005746161 -0.001399218 20 8 0.004059916 -0.005744172 -0.001399463 21 6 -0.007251202 -0.000001170 -0.007831634 22 1 0.000425645 -0.000000189 0.003740407 23 1 0.003954424 0.000001505 0.000136570 ------------------------------------------------------------------- Cartesian Forces: Max 0.009559798 RMS 0.004101588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005752139 RMS 0.001408578 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04203 0.00052 0.00057 0.00208 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 0.03726 Eigenvalues --- 0.04171 0.04290 0.04730 0.05030 0.05279 Eigenvalues --- 0.05302 0.05452 0.05632 0.06218 0.06465 Eigenvalues --- 0.08241 0.08399 0.08866 0.09430 0.11209 Eigenvalues --- 0.11789 0.12182 0.12729 0.15492 0.16236 Eigenvalues --- 0.16922 0.18900 0.23091 0.23913 0.25535 Eigenvalues --- 0.26075 0.27577 0.28270 0.29836 0.30385 Eigenvalues --- 0.31001 0.32081 0.33289 0.33984 0.35164 Eigenvalues --- 0.35185 0.36042 0.36146 0.38804 0.38926 Eigenvalues --- 0.40713 0.40994 0.43289 Eigenvectors required to have negative eigenvalues: R7 R11 D77 D79 D86 1 -0.55581 -0.55569 -0.18267 0.18266 -0.14314 D82 R20 D75 D73 D22 1 0.14313 0.13454 -0.11444 0.11443 0.11014 RFO step: Lambda0=7.657555024D-04 Lambda=-3.68867303D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02752397 RMS(Int)= 0.00035364 Iteration 2 RMS(Cart)= 0.00034738 RMS(Int)= 0.00016664 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016664 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85711 0.00125 0.00000 0.00508 0.00512 2.86223 R2 2.93270 0.00133 0.00000 0.01205 0.01197 2.94467 R3 2.08327 -0.00213 0.00000 -0.00674 -0.00674 2.07653 R4 2.07891 -0.00230 0.00000 -0.00845 -0.00845 2.07045 R5 2.62415 0.00575 0.00000 -0.00475 -0.00488 2.61927 R6 2.05815 -0.00012 0.00000 -0.00020 -0.00020 2.05795 R7 4.22758 0.00084 0.00000 0.12845 0.12858 4.35616 R8 2.85709 0.00125 0.00000 0.00510 0.00514 2.86223 R9 2.62413 0.00575 0.00000 -0.00473 -0.00486 2.61927 R10 2.05814 -0.00012 0.00000 -0.00020 -0.00020 2.05795 R11 4.22798 0.00084 0.00000 0.12821 0.12835 4.35633 R12 2.08327 -0.00213 0.00000 -0.00674 -0.00674 2.07653 R13 2.07891 -0.00230 0.00000 -0.00845 -0.00846 2.07045 R14 4.35015 0.00153 0.00000 0.07374 0.07374 4.42389 R15 4.35026 0.00153 0.00000 0.07369 0.07369 4.42395 R16 2.05460 0.00059 0.00000 0.00191 0.00191 2.05651 R17 2.65540 -0.00454 0.00000 0.00382 0.00355 2.65895 R18 2.05460 0.00059 0.00000 0.00191 0.00191 2.05651 R19 2.03225 0.00090 0.00000 0.00292 0.00292 2.03517 R20 2.63021 0.00241 0.00000 -0.00817 -0.00775 2.62246 R21 2.64269 -0.00220 0.00000 -0.01144 -0.01144 2.63125 R22 2.03227 0.00090 0.00000 0.00290 0.00290 2.03517 R23 2.64272 -0.00220 0.00000 -0.01146 -0.01146 2.63126 R24 2.70705 -0.00401 0.00000 -0.01495 -0.01506 2.69199 R25 2.70706 -0.00401 0.00000 -0.01495 -0.01507 2.69199 R26 2.07567 -0.00055 0.00000 0.00031 0.00031 2.07598 R27 2.07268 -0.00059 0.00000 0.00197 0.00182 2.07450 A1 1.96757 -0.00039 0.00000 -0.00013 -0.00032 1.96725 A2 1.87860 0.00009 0.00000 -0.00032 -0.00035 1.87825 A3 1.92198 -0.00001 0.00000 -0.00741 -0.00717 1.91482 A4 1.90924 0.00015 0.00000 -0.00231 -0.00214 1.90709 A5 1.93722 0.00030 0.00000 0.01024 0.01010 1.94733 A6 1.84412 -0.00013 0.00000 -0.00039 -0.00045 1.84367 A7 2.09875 -0.00030 0.00000 0.00096 0.00120 2.09994 A8 2.01368 0.00020 0.00000 0.00482 0.00492 2.01860 A9 1.66307 -0.00129 0.00000 -0.02533 -0.02529 1.63779 A10 2.09358 -0.00069 0.00000 -0.01169 -0.01212 2.08146 A11 1.70013 0.00292 0.00000 0.02258 0.02245 1.72258 A12 1.71644 0.00018 0.00000 0.01633 0.01655 1.73300 A13 2.09879 -0.00030 0.00000 0.00094 0.00117 2.09997 A14 2.01371 0.00020 0.00000 0.00480 0.00490 2.01861 A15 1.66298 -0.00130 0.00000 -0.02529 -0.02526 1.63772 A16 2.09358 -0.00069 0.00000 -0.01169 -0.01212 2.08146 A17 1.70010 0.00291 0.00000 0.02260 0.02247 1.72257 A18 1.71637 0.00018 0.00000 0.01640 0.01662 1.73300 A19 1.96756 -0.00039 0.00000 -0.00013 -0.00031 1.96725 A20 1.90924 0.00015 0.00000 -0.00231 -0.00215 1.90710 A21 1.93723 0.00030 0.00000 0.01024 0.01010 1.94733 A22 1.87863 0.00009 0.00000 -0.00033 -0.00036 1.87827 A23 1.92196 -0.00001 0.00000 -0.00741 -0.00716 1.91480 A24 1.84411 -0.00013 0.00000 -0.00038 -0.00044 1.84367 A25 2.15151 0.00000 0.00000 0.00511 0.00493 2.15644 A26 2.15150 0.00000 0.00000 0.00512 0.00494 2.15644 A27 2.10598 -0.00008 0.00000 -0.00659 -0.00681 2.09917 A28 2.06414 -0.00015 0.00000 0.00346 0.00334 2.06747 A29 2.09462 0.00001 0.00000 -0.00354 -0.00382 2.09080 A30 2.06416 -0.00015 0.00000 0.00344 0.00332 2.06748 A31 2.10597 -0.00008 0.00000 -0.00658 -0.00681 2.09916 A32 2.09460 0.00001 0.00000 -0.00352 -0.00380 2.09080 A33 1.53710 0.00144 0.00000 0.00842 0.00793 1.54503 A34 1.87218 -0.00033 0.00000 -0.00647 -0.00645 1.86573 A35 1.81106 0.00233 0.00000 0.03135 0.03127 1.84233 A36 2.26383 -0.00235 0.00000 -0.03657 -0.03639 2.22744 A37 1.97479 0.00161 0.00000 0.02145 0.02096 1.99575 A38 1.90430 -0.00096 0.00000 -0.00064 -0.00088 1.90342 A39 1.87236 -0.00033 0.00000 -0.00659 -0.00658 1.86578 A40 1.53724 0.00144 0.00000 0.00832 0.00782 1.54506 A41 1.81102 0.00233 0.00000 0.03135 0.03127 1.84229 A42 2.26373 -0.00235 0.00000 -0.03649 -0.03631 2.22742 A43 1.90428 -0.00096 0.00000 -0.00062 -0.00086 1.90342 A44 1.97474 0.00161 0.00000 0.02148 0.02100 1.99574 A45 1.87001 0.00008 0.00000 -0.00301 -0.00316 1.86684 A46 1.87000 0.00008 0.00000 -0.00300 -0.00316 1.86685 A47 1.87260 0.00166 0.00000 0.00328 0.00294 1.87553 A48 1.90588 0.00048 0.00000 0.01018 0.01010 1.91598 A49 1.90546 -0.00010 0.00000 0.01090 0.01095 1.91640 A50 1.90586 0.00048 0.00000 0.01019 0.01011 1.91597 A51 1.90546 -0.00011 0.00000 0.01089 0.01094 1.91640 A52 1.96627 -0.00221 0.00000 -0.04332 -0.04328 1.92298 A53 1.06641 -0.00019 0.00000 -0.00780 -0.00788 1.05853 A54 1.81096 -0.00015 0.00000 -0.00274 -0.00274 1.80822 A55 1.81087 -0.00015 0.00000 -0.00272 -0.00271 1.80816 D1 -0.57588 -0.00147 0.00000 0.00840 0.00828 -0.56759 D2 2.97774 0.00069 0.00000 0.02614 0.02613 3.00387 D3 1.20026 0.00110 0.00000 0.01963 0.01941 1.21967 D4 1.53120 -0.00147 0.00000 0.00522 0.00517 1.53637 D5 -1.19837 0.00070 0.00000 0.02296 0.02302 -1.17535 D6 -2.97585 0.00111 0.00000 0.01645 0.01630 -2.95955 D7 -2.74980 -0.00157 0.00000 0.00074 0.00075 -2.74905 D8 0.80381 0.00059 0.00000 0.01848 0.01860 0.82242 D9 -0.97366 0.00100 0.00000 0.01196 0.01188 -0.96178 D10 0.00011 0.00000 0.00000 -0.00004 -0.00004 0.00007 D11 2.08960 -0.00004 0.00000 -0.00211 -0.00216 2.08744 D12 -2.16542 0.00007 0.00000 0.00198 0.00189 -2.16353 D13 -2.08936 0.00004 0.00000 0.00202 0.00207 -2.08729 D14 0.00014 0.00000 0.00000 -0.00005 -0.00005 0.00009 D15 2.02831 0.00011 0.00000 0.00404 0.00400 2.03231 D16 2.16566 -0.00007 0.00000 -0.00206 -0.00197 2.16368 D17 -2.02803 -0.00011 0.00000 -0.00414 -0.00409 -2.03213 D18 0.00014 0.00000 0.00000 -0.00004 -0.00004 0.00009 D19 1.74709 0.00017 0.00000 0.02735 0.02738 1.77447 D20 -0.44420 0.00046 0.00000 0.02554 0.02577 -0.41843 D21 -2.51214 0.00020 0.00000 0.02313 0.02324 -2.48890 D22 -2.73999 0.00045 0.00000 -0.04462 -0.04460 -2.78460 D23 0.60679 0.00163 0.00000 -0.00765 -0.00753 0.59926 D24 -0.02921 -0.00160 0.00000 -0.05913 -0.05895 -0.08816 D25 -2.96561 -0.00042 0.00000 -0.02216 -0.02187 -2.98748 D26 1.78794 0.00025 0.00000 -0.02885 -0.02884 1.75910 D27 -1.14847 0.00143 0.00000 0.00812 0.00824 -1.14023 D28 -1.12050 -0.00101 0.00000 -0.01169 -0.01145 -1.13195 D29 2.87251 0.00103 0.00000 0.02573 0.02588 2.89838 D30 0.89382 -0.00115 0.00000 -0.00071 -0.00069 0.89313 D31 0.99974 -0.00104 0.00000 -0.01175 -0.01161 0.98813 D32 -1.29044 0.00100 0.00000 0.02567 0.02572 -1.26472 D33 3.01406 -0.00118 0.00000 -0.00077 -0.00085 3.01321 D34 3.12674 -0.00097 0.00000 -0.01419 -0.01386 3.11288 D35 0.83656 0.00107 0.00000 0.02323 0.02347 0.86002 D36 -1.14213 -0.00112 0.00000 -0.00321 -0.00310 -1.14523 D37 0.57569 0.00147 0.00000 -0.00833 -0.00821 0.56748 D38 -1.53140 0.00147 0.00000 -0.00514 -0.00509 -1.53649 D39 2.74960 0.00157 0.00000 -0.00066 -0.00068 2.74892 D40 -2.97772 -0.00069 0.00000 -0.02620 -0.02619 -3.00391 D41 1.19837 -0.00070 0.00000 -0.02301 -0.02307 1.17530 D42 -0.80381 -0.00059 0.00000 -0.01853 -0.01866 -0.82247 D43 -1.20037 -0.00110 0.00000 -0.01959 -0.01937 -1.21974 D44 2.97573 -0.00111 0.00000 -0.01640 -0.01626 2.95947 D45 0.97355 -0.00100 0.00000 -0.01193 -0.01184 0.96170 D46 -0.60668 -0.00163 0.00000 0.00759 0.00747 -0.59922 D47 2.74009 -0.00045 0.00000 0.04456 0.04455 2.78463 D48 2.96550 0.00042 0.00000 0.02224 0.02195 2.98745 D49 0.02908 0.00160 0.00000 0.05921 0.05903 0.08812 D50 1.14846 -0.00144 0.00000 -0.00814 -0.00826 1.14020 D51 -1.78796 -0.00026 0.00000 0.02884 0.02882 -1.75914 D52 -2.87237 -0.00103 0.00000 -0.02578 -0.02593 -2.89830 D53 1.12062 0.00101 0.00000 0.01165 0.01141 1.13203 D54 -0.89367 0.00115 0.00000 0.00065 0.00063 -0.89304 D55 1.29055 -0.00100 0.00000 -0.02570 -0.02575 1.26480 D56 -0.99964 0.00104 0.00000 0.01173 0.01159 -0.98806 D57 -3.01394 0.00118 0.00000 0.00073 0.00081 -3.01313 D58 -0.83643 -0.00107 0.00000 -0.02328 -0.02352 -0.85994 D59 -3.12662 0.00097 0.00000 0.01415 0.01382 -3.11279 D60 1.14227 0.00111 0.00000 0.00315 0.00304 1.14532 D61 0.44396 -0.00046 0.00000 -0.02546 -0.02569 0.41827 D62 -1.74730 -0.00017 0.00000 -0.02727 -0.02731 -1.77461 D63 2.51191 -0.00020 0.00000 -0.02305 -0.02316 2.48875 D64 0.48455 -0.00060 0.00000 -0.03151 -0.03150 0.45305 D65 -1.23120 -0.00048 0.00000 -0.02850 -0.02850 -1.25970 D66 -0.48444 0.00060 0.00000 0.03147 0.03146 -0.45298 D67 1.23145 0.00048 0.00000 0.02842 0.02842 1.25987 D68 -0.00004 0.00000 0.00000 0.00003 0.00003 -0.00001 D69 2.93775 -0.00118 0.00000 -0.03708 -0.03724 2.90052 D70 -2.93782 0.00118 0.00000 0.03714 0.03730 -2.90053 D71 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D72 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00004 D73 1.78497 0.00053 0.00000 -0.01266 -0.01263 1.77234 D74 -1.95140 -0.00209 0.00000 -0.03276 -0.03258 -1.98398 D75 -1.78476 -0.00053 0.00000 0.01245 0.01242 -1.77234 D76 0.00026 0.00000 0.00000 -0.00022 -0.00022 0.00004 D77 2.54708 -0.00262 0.00000 -0.02032 -0.02017 2.52690 D78 1.95128 0.00209 0.00000 0.03283 0.03265 1.98393 D79 -2.54689 0.00262 0.00000 0.02016 0.02002 -2.52688 D80 -0.00008 0.00000 0.00000 0.00006 0.00006 -0.00002 D81 1.94289 -0.00021 0.00000 -0.01923 -0.01915 1.92374 D82 -2.70244 0.00289 0.00000 0.01005 0.01057 -2.69187 D83 -0.04852 -0.00057 0.00000 -0.02691 -0.02693 -0.07545 D84 -1.94293 0.00021 0.00000 0.01926 0.01918 -1.92375 D85 0.04865 0.00057 0.00000 0.02681 0.02683 0.07548 D86 2.70227 -0.00289 0.00000 -0.00991 -0.01043 2.69184 D87 -0.07751 -0.00102 0.00000 -0.04307 -0.04324 -0.12075 D88 -2.14109 -0.00278 0.00000 -0.06252 -0.06259 -2.20368 D89 1.98536 -0.00028 0.00000 -0.02241 -0.02243 1.96294 D90 0.07747 0.00102 0.00000 0.04310 0.04327 0.12074 D91 2.14105 0.00278 0.00000 0.06255 0.06262 2.20367 D92 -1.98541 0.00027 0.00000 0.02244 0.02246 -1.96295 D93 -0.47036 -0.00106 0.00000 -0.01261 -0.01266 -0.48302 D94 -1.57183 -0.00082 0.00000 -0.00368 -0.00365 -1.57548 D95 1.57180 0.00082 0.00000 0.00368 0.00366 1.57546 D96 0.47034 0.00106 0.00000 0.01262 0.01266 0.48300 D97 -2.59088 -0.00012 0.00000 -0.00446 -0.00450 -2.59538 D98 2.59084 0.00012 0.00000 0.00447 0.00451 2.59535 Item Value Threshold Converged? Maximum Force 0.005752 0.000450 NO RMS Force 0.001409 0.000300 NO Maximum Displacement 0.117829 0.001800 NO RMS Displacement 0.027482 0.001200 NO Predicted change in Energy=-1.624333D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.721167 -0.779060 1.438157 2 6 0 -1.169973 -1.363994 0.115082 3 6 0 -1.170068 1.364007 0.115000 4 6 0 -0.721171 0.779194 1.438095 5 1 0 -1.410751 -1.141644 2.213066 6 1 0 0.261938 -1.181909 1.705808 7 1 0 -1.410686 1.141840 2.213036 8 1 0 0.261956 1.182073 1.705621 9 6 0 -2.111597 -0.703579 -0.658453 10 1 0 -2.677104 -1.244360 -1.414802 11 6 0 -2.111640 0.703476 -0.658498 12 1 0 -2.677180 1.244172 -1.414883 13 1 0 -1.061602 2.443016 0.015320 14 1 0 -1.061452 -2.443006 0.015501 15 6 0 0.731413 0.693861 -1.002826 16 1 0 0.455051 1.351290 -1.809837 17 6 0 0.731388 -0.693885 -1.002790 18 1 0 0.455033 -1.351328 -1.809791 19 8 0 1.797788 -1.148531 -0.231511 20 8 0 1.797813 1.148508 -0.231555 21 6 0 2.415370 -0.000009 0.341901 22 1 0 3.488979 -0.000025 0.109084 23 1 0 2.263663 0.000015 1.429148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514629 0.000000 3 C 2.558319 2.728001 0.000000 4 C 1.558255 2.558328 1.514627 0.000000 5 H 1.098853 2.123429 3.276905 2.183054 0.000000 6 H 1.095637 2.148007 3.326109 2.210000 1.748377 7 H 2.183056 3.276974 2.123443 1.098853 2.283485 8 H 2.210003 3.326063 2.147992 1.095637 2.907768 9 C 2.516896 1.386059 2.399921 2.920174 2.988094 10 H 3.490211 2.150885 3.378614 4.007427 3.843908 11 C 2.920153 2.399916 1.386059 2.516910 3.484479 12 H 4.007405 3.378609 2.150881 3.490224 4.523050 13 H 3.538663 3.809858 1.089018 2.215509 4.219216 14 H 2.215505 1.089018 3.809862 3.538664 2.577760 15 C 3.199670 3.016580 2.305268 2.841721 4.277840 16 H 4.058491 3.703887 2.519160 3.501407 5.087208 17 C 2.841724 2.305181 3.016605 3.199657 3.889856 18 H 3.501444 2.519115 3.703892 4.058490 4.439426 19 O 3.044575 2.995689 3.903983 3.584531 4.033699 20 O 3.584511 3.903918 2.995806 3.044569 4.638519 21 C 3.412706 3.842731 3.842836 3.412724 4.409512 22 H 4.483153 4.854511 4.854620 4.483170 5.453200 23 H 3.084842 3.921370 3.921475 3.084872 3.926733 6 7 8 9 10 6 H 0.000000 7 H 2.907708 0.000000 8 H 2.363982 1.748376 0.000000 9 C 3.384110 3.484580 3.844254 0.000000 10 H 4.287200 4.523160 4.925718 1.088259 0.000000 11 C 3.844280 2.988177 3.384091 1.407055 2.164674 12 H 4.925749 3.843992 4.287182 2.164673 2.488532 13 H 4.213025 2.577765 2.489758 3.384896 4.272217 14 H 2.489753 4.219271 4.212970 2.140706 2.468370 15 C 3.328005 3.889865 2.791851 3.186556 3.942640 16 H 4.337528 4.439409 3.524821 3.483655 4.087034 17 C 2.791962 4.277839 3.327924 2.863779 3.477154 18 H 3.524972 5.087232 4.337456 2.886650 3.158756 19 O 2.472479 4.638525 3.397496 3.957720 4.629689 20 O 3.397518 4.033675 2.472375 4.346948 5.210641 21 C 2.809697 4.409498 2.809670 4.689259 5.528807 22 H 3.789481 5.453182 3.789455 5.696539 6.472340 23 H 2.341022 3.926714 2.341053 4.898573 5.835041 11 12 13 14 15 11 C 0.000000 12 H 1.088259 0.000000 13 H 2.140703 2.468360 0.000000 14 H 3.384895 4.272219 4.886021 0.000000 15 C 2.863845 3.477232 2.703899 3.753837 0.000000 16 H 2.886719 3.158850 2.612145 4.475301 1.076965 17 C 3.186528 3.942616 3.753865 2.703816 1.387745 18 H 3.483605 4.086970 4.475294 2.612122 2.215937 19 O 4.346938 5.210637 4.597417 3.148322 2.264175 20 O 3.957797 4.629793 3.148484 4.597327 1.392399 21 C 4.689297 5.528864 4.261966 4.261815 2.263947 22 H 5.696581 6.472405 5.165755 5.165592 3.053194 23 H 4.898612 5.835098 4.361714 4.361552 2.956977 16 17 18 19 20 16 H 0.000000 17 C 2.215948 0.000000 18 H 2.702617 1.076966 0.000000 19 O 3.247023 1.392402 2.082087 0.000000 20 O 2.082091 2.264173 3.247010 2.297040 0.000000 21 C 3.209179 2.263946 3.209169 1.424539 1.424542 22 H 3.835757 3.053197 3.835744 2.072487 2.072488 23 H 3.948170 2.956972 3.948164 2.072193 2.072194 21 22 23 21 C 0.000000 22 H 1.098563 0.000000 23 H 1.097780 1.801102 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.771109 -0.779044 1.417496 2 6 0 -1.183501 -1.364000 0.082632 3 6 0 -1.183609 1.364001 0.082506 4 6 0 -0.771120 0.779210 1.417410 5 1 0 -1.481659 -1.141621 2.173230 6 1 0 0.204298 -1.181882 1.711982 7 1 0 -1.481607 1.141863 2.173168 8 1 0 0.204307 1.182100 1.711761 9 6 0 -2.103587 -0.703603 -0.716416 10 1 0 -2.648160 -1.244398 -1.487964 11 6 0 -2.103637 0.703453 -0.716483 12 1 0 -2.648249 1.244134 -1.488084 13 1 0 -1.072460 2.443009 -0.014180 14 1 0 -1.072287 -2.443013 -0.013924 15 6 0 0.747782 0.693851 -0.982804 16 1 0 0.493625 1.351266 -1.797092 17 6 0 0.747764 -0.693895 -0.982748 18 1 0 0.493621 -1.351352 -1.797007 19 8 0 1.792639 -1.148523 -0.182541 20 8 0 1.792652 1.148516 -0.182617 21 6 0 2.394275 0.000011 0.407556 22 1 0 3.473859 -0.000001 0.204236 23 1 0 2.212843 0.000050 1.490240 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9097868 1.0247846 0.9593645 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 652.1158531138 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\exo\xlt15exots_dpt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.000007 0.005306 0.000001 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=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488546820 A.U. after 13 cycles NFock= 13 Conv=0.20D-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 -0.000470728 0.000036203 0.000448924 2 6 0.000989502 -0.000057846 -0.000510808 3 6 0.000989343 0.000058014 -0.000511759 4 6 -0.000470395 -0.000035689 0.000447623 5 1 0.000005160 0.000012589 0.000042055 6 1 -0.000232127 -0.000222951 -0.000409976 7 1 0.000004625 -0.000012536 0.000041622 8 1 -0.000231971 0.000222571 -0.000408729 9 6 -0.001320116 0.000251747 -0.000002479 10 1 -0.000001795 0.000009012 -0.000053473 11 6 -0.001318448 -0.000251125 -0.000001879 12 1 -0.000001897 -0.000008920 -0.000053303 13 1 -0.000296705 0.000081909 0.000329176 14 1 -0.000296427 -0.000081818 0.000328260 15 6 -0.000533211 0.001378408 0.001106570 16 1 0.000290915 -0.000356949 -0.000552280 17 6 -0.000532927 -0.001380894 0.001105871 18 1 0.000290702 0.000356766 -0.000552458 19 8 0.001351644 0.000042390 -0.000356242 20 8 0.001350348 -0.000041225 -0.000356028 21 6 0.000131970 0.000000063 -0.000640746 22 1 0.000049494 0.000000119 0.000215391 23 1 0.000253047 0.000000161 0.000344668 ------------------------------------------------------------------- Cartesian Forces: Max 0.001380894 RMS 0.000542717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001012458 RMS 0.000248786 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 0.00057 0.00208 0.00369 Eigenvalues --- 0.00736 0.01368 0.01421 0.01492 0.01528 Eigenvalues --- 0.01783 0.01977 0.02290 0.02353 0.02508 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 0.05470 0.06221 0.06463 Eigenvalues --- 0.08232 0.08347 0.08869 0.09356 0.11190 Eigenvalues --- 0.11771 0.12154 0.12716 0.15484 0.16226 Eigenvalues --- 0.16912 0.18889 0.23044 0.23906 0.25521 Eigenvalues --- 0.26043 0.27575 0.28250 0.29813 0.30384 Eigenvalues --- 0.30982 0.32069 0.33290 0.33977 0.35164 Eigenvalues --- 0.35184 0.36041 0.36145 0.38803 0.38925 Eigenvalues --- 0.40705 0.40977 0.43200 Eigenvectors required to have negative eigenvalues: R7 R11 D77 D79 D82 1 -0.55809 -0.55803 -0.18001 0.17997 0.14546 D86 R20 D75 D73 D23 1 -0.14544 0.13254 -0.11206 0.11203 0.10536 RFO step: Lambda0=3.100543908D-06 Lambda=-2.23695947D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00858681 RMS(Int)= 0.00007757 Iteration 2 RMS(Cart)= 0.00006952 RMS(Int)= 0.00004409 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004409 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86223 0.00009 0.00000 0.00073 0.00070 2.86294 R2 2.94467 -0.00003 0.00000 0.00036 0.00032 2.94500 R3 2.07653 0.00002 0.00000 0.00012 0.00012 2.07666 R4 2.07045 0.00016 0.00000 -0.00019 -0.00024 2.07021 R5 2.61927 0.00101 0.00000 0.00046 0.00046 2.61973 R6 2.05795 0.00002 0.00000 0.00010 0.00010 2.05805 R7 4.35616 0.00064 0.00000 0.02355 0.02357 4.37973 R8 2.86223 0.00009 0.00000 0.00074 0.00071 2.86294 R9 2.61927 0.00101 0.00000 0.00047 0.00046 2.61974 R10 2.05795 0.00002 0.00000 0.00010 0.00010 2.05805 R11 4.35633 0.00064 0.00000 0.02331 0.02333 4.37966 R12 2.07653 0.00002 0.00000 0.00012 0.00012 2.07665 R13 2.07045 0.00016 0.00000 -0.00019 -0.00024 2.07021 R14 4.42389 0.00052 0.00000 -0.00063 -0.00065 4.42324 R15 4.42395 0.00052 0.00000 -0.00064 -0.00066 4.42329 R16 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R17 2.65895 -0.00009 0.00000 0.00189 0.00189 2.66084 R18 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R19 2.03517 0.00012 0.00000 0.00058 0.00058 2.03575 R20 2.62246 0.00089 0.00000 0.00197 0.00205 2.62451 R21 2.63125 0.00053 0.00000 0.00104 0.00111 2.63236 R22 2.03517 0.00012 0.00000 0.00058 0.00058 2.03575 R23 2.63126 0.00053 0.00000 0.00102 0.00109 2.63234 R24 2.69199 -0.00013 0.00000 0.00080 0.00077 2.69276 R25 2.69199 -0.00013 0.00000 0.00079 0.00076 2.69275 R26 2.07598 0.00000 0.00000 -0.00089 -0.00089 2.07510 R27 2.07450 0.00027 0.00000 0.00176 0.00179 2.07629 A1 1.96725 0.00007 0.00000 0.00049 0.00050 1.96775 A2 1.87825 -0.00003 0.00000 0.00160 0.00162 1.87986 A3 1.91482 0.00000 0.00000 -0.00493 -0.00495 1.90987 A4 1.90709 0.00000 0.00000 0.00004 0.00003 1.90712 A5 1.94733 -0.00006 0.00000 0.00253 0.00254 1.94986 A6 1.84367 0.00003 0.00000 0.00027 0.00028 1.84395 A7 2.09994 -0.00011 0.00000 -0.00060 -0.00060 2.09934 A8 2.01860 0.00000 0.00000 -0.00182 -0.00181 2.01679 A9 1.63779 -0.00025 0.00000 -0.00363 -0.00365 1.63414 A10 2.08146 -0.00005 0.00000 -0.00066 -0.00070 2.08077 A11 1.72258 0.00058 0.00000 0.00436 0.00438 1.72696 A12 1.73300 0.00002 0.00000 0.00629 0.00628 1.73928 A13 2.09997 -0.00011 0.00000 -0.00063 -0.00063 2.09933 A14 2.01861 0.00000 0.00000 -0.00184 -0.00183 2.01679 A15 1.63772 -0.00025 0.00000 -0.00356 -0.00358 1.63415 A16 2.08146 -0.00005 0.00000 -0.00066 -0.00070 2.08076 A17 1.72257 0.00058 0.00000 0.00439 0.00441 1.72698 A18 1.73300 0.00002 0.00000 0.00630 0.00629 1.73929 A19 1.96725 0.00007 0.00000 0.00050 0.00051 1.96775 A20 1.90710 0.00000 0.00000 0.00004 0.00002 1.90712 A21 1.94733 -0.00006 0.00000 0.00252 0.00253 1.94986 A22 1.87827 -0.00003 0.00000 0.00158 0.00159 1.87986 A23 1.91480 0.00000 0.00000 -0.00491 -0.00494 1.90986 A24 1.84367 0.00003 0.00000 0.00027 0.00029 1.84395 A25 2.15644 0.00021 0.00000 -0.00164 -0.00167 2.15477 A26 2.15644 0.00021 0.00000 -0.00166 -0.00169 2.15475 A27 2.09917 0.00008 0.00000 0.00009 0.00009 2.09926 A28 2.06747 -0.00010 0.00000 0.00027 0.00027 2.06774 A29 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09016 A30 2.06748 -0.00010 0.00000 0.00026 0.00025 2.06774 A31 2.09916 0.00008 0.00000 0.00010 0.00010 2.09926 A32 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09016 A33 1.54503 0.00016 0.00000 0.00002 -0.00001 1.54501 A34 1.86573 -0.00010 0.00000 -0.00141 -0.00142 1.86431 A35 1.84233 0.00054 0.00000 0.01949 0.01952 1.86185 A36 2.22744 -0.00024 0.00000 -0.00796 -0.00796 2.21948 A37 1.99575 0.00010 0.00000 -0.00081 -0.00088 1.99487 A38 1.90342 -0.00017 0.00000 -0.00081 -0.00093 1.90249 A39 1.86578 -0.00010 0.00000 -0.00148 -0.00148 1.86430 A40 1.54506 0.00016 0.00000 -0.00005 -0.00009 1.54497 A41 1.84229 0.00054 0.00000 0.01950 0.01954 1.86183 A42 2.22742 -0.00024 0.00000 -0.00792 -0.00792 2.21950 A43 1.90342 -0.00017 0.00000 -0.00080 -0.00091 1.90251 A44 1.99574 0.00010 0.00000 -0.00079 -0.00085 1.99489 A45 1.86684 -0.00004 0.00000 -0.00116 -0.00138 1.86546 A46 1.86685 -0.00004 0.00000 -0.00116 -0.00138 1.86546 A47 1.87553 0.00038 0.00000 -0.00167 -0.00190 1.87363 A48 1.91598 -0.00005 0.00000 -0.00022 -0.00019 1.91579 A49 1.91640 -0.00023 0.00000 0.00259 0.00271 1.91911 A50 1.91597 -0.00005 0.00000 -0.00022 -0.00018 1.91579 A51 1.91640 -0.00023 0.00000 0.00260 0.00271 1.91911 A52 1.92298 0.00018 0.00000 -0.00303 -0.00309 1.91989 A53 1.05853 -0.00018 0.00000 0.00277 0.00276 1.06130 A54 1.80822 0.00013 0.00000 0.01445 0.01441 1.82263 A55 1.80816 0.00013 0.00000 0.01450 0.01446 1.82262 D1 -0.56759 -0.00029 0.00000 0.00043 0.00043 -0.56716 D2 3.00387 0.00011 0.00000 0.00812 0.00812 3.01199 D3 1.21967 0.00022 0.00000 0.00321 0.00322 1.22289 D4 1.53637 -0.00027 0.00000 0.00186 0.00186 1.53824 D5 -1.17535 0.00012 0.00000 0.00955 0.00955 -1.16580 D6 -2.95955 0.00023 0.00000 0.00464 0.00465 -2.95490 D7 -2.74905 -0.00025 0.00000 0.00052 0.00053 -2.74852 D8 0.82242 0.00014 0.00000 0.00821 0.00821 0.83063 D9 -0.96178 0.00025 0.00000 0.00330 0.00331 -0.95847 D10 0.00007 0.00000 0.00000 -0.00008 -0.00008 -0.00001 D11 2.08744 0.00000 0.00000 0.00225 0.00227 2.08971 D12 -2.16353 0.00000 0.00000 0.00409 0.00412 -2.15941 D13 -2.08729 0.00000 0.00000 -0.00243 -0.00245 -2.08973 D14 0.00009 0.00000 0.00000 -0.00010 -0.00010 -0.00001 D15 2.03231 0.00000 0.00000 0.00174 0.00175 2.03406 D16 2.16368 0.00000 0.00000 -0.00427 -0.00430 2.15938 D17 -2.03213 0.00000 0.00000 -0.00194 -0.00196 -2.03408 D18 0.00009 0.00000 0.00000 -0.00010 -0.00010 -0.00001 D19 1.77447 0.00015 0.00000 0.00499 0.00495 1.77942 D20 -0.41843 0.00011 0.00000 0.00618 0.00616 -0.41227 D21 -2.48890 0.00013 0.00000 0.00462 0.00460 -2.48430 D22 -2.78460 0.00015 0.00000 -0.00186 -0.00187 -2.78647 D23 0.59926 0.00025 0.00000 -0.00047 -0.00048 0.59878 D24 -0.08816 -0.00025 0.00000 -0.01011 -0.01010 -0.09826 D25 -2.98748 -0.00015 0.00000 -0.00871 -0.00871 -2.99619 D26 1.75910 0.00012 0.00000 -0.00011 -0.00010 1.75900 D27 -1.14023 0.00022 0.00000 0.00129 0.00129 -1.13893 D28 -1.13195 -0.00004 0.00000 -0.00114 -0.00113 -1.13307 D29 2.89838 0.00017 0.00000 0.00765 0.00766 2.90605 D30 0.89313 -0.00003 0.00000 0.00652 0.00652 0.89965 D31 0.98813 -0.00011 0.00000 -0.00180 -0.00180 0.98633 D32 -1.26472 0.00010 0.00000 0.00699 0.00699 -1.25773 D33 3.01321 -0.00010 0.00000 0.00586 0.00584 3.01905 D34 3.11288 0.00001 0.00000 0.00053 0.00054 3.11342 D35 0.86002 0.00022 0.00000 0.00931 0.00933 0.86936 D36 -1.14523 0.00002 0.00000 0.00818 0.00819 -1.13704 D37 0.56748 0.00029 0.00000 -0.00030 -0.00030 0.56718 D38 -1.53649 0.00027 0.00000 -0.00171 -0.00172 -1.53821 D39 2.74892 0.00025 0.00000 -0.00037 -0.00038 2.74854 D40 -3.00391 -0.00011 0.00000 -0.00810 -0.00810 -3.01201 D41 1.17530 -0.00012 0.00000 -0.00952 -0.00952 1.16578 D42 -0.82247 -0.00014 0.00000 -0.00818 -0.00818 -0.83065 D43 -1.21974 -0.00022 0.00000 -0.00315 -0.00316 -1.22290 D44 2.95947 -0.00023 0.00000 -0.00457 -0.00458 2.95489 D45 0.96170 -0.00025 0.00000 -0.00322 -0.00324 0.95846 D46 -0.59922 -0.00025 0.00000 0.00040 0.00040 -0.59881 D47 2.78463 -0.00015 0.00000 0.00181 0.00182 2.78645 D48 2.98745 0.00015 0.00000 0.00876 0.00876 2.99621 D49 0.08812 0.00025 0.00000 0.01018 0.01018 0.09829 D50 1.14020 -0.00022 0.00000 -0.00127 -0.00128 1.13892 D51 -1.75914 -0.00012 0.00000 0.00015 0.00014 -1.75899 D52 -2.89830 -0.00017 0.00000 -0.00771 -0.00773 -2.90603 D53 1.13203 0.00004 0.00000 0.00107 0.00106 1.13309 D54 -0.89304 0.00003 0.00000 -0.00659 -0.00659 -0.89963 D55 1.26480 -0.00010 0.00000 -0.00704 -0.00704 1.25775 D56 -0.98806 0.00011 0.00000 0.00175 0.00175 -0.98631 D57 -3.01313 0.00010 0.00000 -0.00592 -0.00590 -3.01903 D58 -0.85994 -0.00022 0.00000 -0.00938 -0.00940 -0.86934 D59 -3.11279 -0.00001 0.00000 -0.00059 -0.00061 -3.11340 D60 1.14532 -0.00002 0.00000 -0.00825 -0.00826 1.13706 D61 0.41827 -0.00011 0.00000 -0.00602 -0.00600 0.41228 D62 -1.77461 -0.00015 0.00000 -0.00485 -0.00481 -1.77942 D63 2.48875 -0.00013 0.00000 -0.00446 -0.00444 2.48431 D64 0.45305 -0.00014 0.00000 -0.00681 -0.00678 0.44627 D65 -1.25970 -0.00019 0.00000 -0.01636 -0.01637 -1.27607 D66 -0.45298 0.00014 0.00000 0.00674 0.00671 -0.44627 D67 1.25987 0.00019 0.00000 0.01620 0.01621 1.27609 D68 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00002 D69 2.90052 -0.00009 0.00000 -0.00128 -0.00128 2.89924 D70 -2.90053 0.00009 0.00000 0.00131 0.00131 -2.89922 D71 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D72 -0.00004 0.00000 0.00000 0.00003 0.00002 -0.00001 D73 1.77234 0.00001 0.00000 -0.00500 -0.00501 1.76733 D74 -1.98398 -0.00049 0.00000 -0.02152 -0.02153 -2.00551 D75 -1.77234 -0.00001 0.00000 0.00491 0.00493 -1.76741 D76 0.00004 0.00000 0.00000 -0.00011 -0.00011 -0.00007 D77 2.52690 -0.00050 0.00000 -0.01663 -0.01663 2.51027 D78 1.98393 0.00049 0.00000 0.02158 0.02159 2.00551 D79 -2.52688 0.00050 0.00000 0.01655 0.01655 -2.51033 D80 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D81 1.92374 -0.00006 0.00000 -0.01632 -0.01626 1.90747 D82 -2.69187 0.00041 0.00000 -0.00717 -0.00713 -2.69901 D83 -0.07545 -0.00013 0.00000 -0.02419 -0.02420 -0.09965 D84 -1.92375 0.00006 0.00000 0.01633 0.01628 -1.90747 D85 0.07548 0.00013 0.00000 0.02414 0.02415 0.09962 D86 2.69184 -0.00041 0.00000 0.00725 0.00721 2.69906 D87 -0.12075 -0.00025 0.00000 -0.03867 -0.03869 -0.15944 D88 -2.20368 -0.00038 0.00000 -0.03730 -0.03725 -2.24093 D89 1.96294 -0.00043 0.00000 -0.03506 -0.03502 1.92791 D90 0.12074 0.00025 0.00000 0.03869 0.03871 0.15945 D91 2.20367 0.00038 0.00000 0.03732 0.03726 2.24093 D92 -1.96295 0.00043 0.00000 0.03508 0.03504 -1.92790 D93 -0.48302 -0.00017 0.00000 0.00304 0.00318 -0.47984 D94 -1.57548 -0.00002 0.00000 -0.00410 -0.00410 -1.57958 D95 1.57546 0.00002 0.00000 0.00412 0.00411 1.57957 D96 0.48300 0.00017 0.00000 -0.00303 -0.00317 0.47983 D97 -2.59538 -0.00007 0.00000 0.00358 0.00365 -2.59172 D98 2.59535 0.00007 0.00000 -0.00356 -0.00363 2.59172 Item Value Threshold Converged? Maximum Force 0.001012 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.043430 0.001800 NO RMS Displacement 0.008573 0.001200 NO Predicted change in Energy=-1.121784D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.726325 -0.779162 1.439192 2 6 0 -1.176632 -1.364936 0.116574 3 6 0 -1.176638 1.364930 0.116461 4 6 0 -0.726337 0.779263 1.439132 5 1 0 -1.413230 -1.141798 2.216546 6 1 0 0.257095 -1.184540 1.701287 7 1 0 -1.413257 1.141950 2.216448 8 1 0 0.257074 1.184676 1.701204 9 6 0 -2.119063 -0.704064 -0.656021 10 1 0 -2.684623 -1.244258 -1.412828 11 6 0 -2.119076 0.703989 -0.656072 12 1 0 -2.684649 1.244117 -1.412918 13 1 0 -1.074685 2.445092 0.021953 14 1 0 -1.074648 -2.445100 0.022134 15 6 0 0.739885 0.694397 -1.000978 16 1 0 0.460667 1.345192 -1.812777 17 6 0 0.739902 -0.694434 -1.000944 18 1 0 0.460647 -1.345290 -1.812680 19 8 0 1.820770 -1.148038 -0.248383 20 8 0 1.820765 1.148046 -0.248445 21 6 0 2.426984 0.000023 0.338923 22 1 0 3.504567 0.000017 0.127675 23 1 0 2.256808 0.000051 1.424392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515000 0.000000 3 C 2.559205 2.729866 0.000000 4 C 1.558425 2.559202 1.515003 0.000000 5 H 1.098919 2.125006 3.278722 2.183271 0.000000 6 H 1.095509 2.144628 3.326719 2.211874 1.748515 7 H 2.183272 3.278710 2.125006 1.098918 2.283749 8 H 2.211873 3.326723 2.144629 1.095508 2.909978 9 C 2.516997 1.386301 2.401172 2.920549 2.990226 10 H 3.490740 2.151202 3.379438 4.007892 3.846985 11 C 2.920552 2.401174 1.386304 2.516996 3.486702 12 H 4.007894 3.379440 2.151207 3.490739 4.525716 13 H 3.539171 3.812565 1.089071 2.214662 4.218606 14 H 2.214663 1.089071 3.812562 3.539170 2.574622 15 C 3.205554 3.027013 2.317616 2.848007 4.284854 16 H 4.061666 3.707821 2.530438 3.507729 5.092353 17 C 2.848028 2.317654 3.026995 3.205559 3.897224 18 H 3.507716 2.530432 3.707773 4.061642 4.448313 19 O 3.077608 3.027318 3.928432 3.612471 4.066284 20 O 3.612467 3.928448 3.027312 3.077604 4.666722 21 C 3.429443 3.859870 3.859864 3.429447 4.424530 22 H 4.497515 4.876150 4.876146 4.497521 5.463685 23 H 3.083257 3.919449 3.919455 3.083268 3.924347 6 7 8 9 10 6 H 0.000000 7 H 2.909987 0.000000 8 H 2.369216 1.748516 0.000000 9 C 3.381402 3.486690 3.843159 0.000000 10 H 4.284271 4.525705 4.924479 1.088313 0.000000 11 C 3.843159 2.990211 3.381405 1.408054 2.165223 12 H 4.924479 3.846969 4.284276 2.165223 2.488374 13 H 4.215214 2.574610 2.486386 3.386378 4.273382 14 H 2.486384 4.218602 4.215214 2.140538 2.468433 15 C 3.326518 3.897198 2.788416 3.201292 3.956673 16 H 4.334701 4.448320 3.523532 3.491782 4.093661 17 C 2.788433 4.284858 3.326527 2.879712 3.492753 18 H 3.523526 5.092323 4.334691 2.898954 3.172194 19 O 2.499524 4.666730 3.418711 3.985669 4.654434 20 O 3.418695 4.066280 2.499521 4.372490 5.232344 21 C 2.822701 4.424539 2.822715 4.706611 5.544853 22 H 3.798092 5.463697 3.798108 5.721461 6.498265 23 H 2.340679 3.924368 2.340704 4.896135 5.832312 11 12 13 14 15 11 C 0.000000 12 H 1.088313 0.000000 13 H 2.140539 2.468436 0.000000 14 H 3.386379 4.273383 4.890192 0.000000 15 C 2.879706 3.492752 2.721026 3.767722 0.000000 16 H 2.898996 3.172241 2.633119 4.482232 1.077272 17 C 3.201293 3.956671 3.767713 2.721050 1.388831 18 H 3.491741 4.093619 4.482200 2.633107 2.212952 19 O 4.372482 5.232336 4.622480 3.184178 2.264791 20 O 3.985686 4.654457 3.184191 4.622481 1.392983 21 C 4.706617 5.544863 4.282583 4.282570 2.263580 22 H 5.721468 6.498277 5.192217 5.192200 3.065858 23 H 4.896143 5.832325 4.363932 4.363907 2.943737 16 17 18 19 20 16 H 0.000000 17 C 2.212943 0.000000 18 H 2.690482 1.077271 0.000000 19 O 3.242439 1.392976 2.082275 0.000000 20 O 2.082274 2.264785 3.242449 2.296085 0.000000 21 C 3.210249 2.263573 3.210256 1.424945 1.424943 22 H 3.852296 3.065847 3.852308 2.072347 2.072349 23 H 3.938882 2.943733 3.938879 2.075190 2.075190 21 22 23 21 C 0.000000 22 H 1.098094 0.000000 23 H 1.098727 1.799549 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.787440 -0.779216 1.416205 2 6 0 -1.194048 -1.364934 0.079482 3 6 0 -1.194034 1.364931 0.079477 4 6 0 -0.787441 0.779209 1.416206 5 1 0 -1.499519 -1.141878 2.170554 6 1 0 0.186834 -1.184612 1.710456 7 1 0 -1.499530 1.141871 2.170545 8 1 0 0.186830 1.184604 1.710467 9 6 0 -2.110579 -0.704025 -0.723637 10 1 0 -2.650969 -1.244185 -1.498641 11 6 0 -2.110582 0.704028 -0.723633 12 1 0 -2.650977 1.244189 -1.498633 13 1 0 -1.089024 2.445096 -0.011588 14 1 0 -1.089022 -2.445096 -0.011599 15 6 0 0.758168 0.694428 -0.974410 16 1 0 0.505780 1.345258 -1.794921 17 6 0 0.758175 -0.694402 -0.974431 18 1 0 0.505740 -1.345224 -1.794931 19 8 0 1.813729 -1.148045 -0.186778 20 8 0 1.813740 1.148040 -0.186750 21 6 0 2.400324 -0.000011 0.420176 22 1 0 3.484267 -0.000017 0.244450 23 1 0 2.194573 -0.000025 1.499466 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9093590 1.0139432 0.9497328 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 650.6371163165 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\exo\xlt15exots_dpt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000027 0.002114 0.000005 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=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488665586 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 0.000000496 0.000014541 0.000016580 2 6 -0.000352088 0.000045613 -0.000026661 3 6 -0.000353862 -0.000046548 -0.000025771 4 6 0.000000373 -0.000014317 0.000015852 5 1 -0.000023748 0.000003103 -0.000048458 6 1 0.000009928 0.000089495 0.000076695 7 1 -0.000023736 -0.000003134 -0.000048351 8 1 0.000010270 -0.000089353 0.000077058 9 6 0.000039661 -0.000063261 0.000006986 10 1 -0.000015817 -0.000007170 0.000024612 11 6 0.000041721 0.000063881 0.000006901 12 1 -0.000015694 0.000007252 0.000024498 13 1 0.000034757 -0.000006090 0.000011002 14 1 0.000034123 0.000005997 0.000011472 15 6 0.000284461 -0.000243041 0.000051472 16 1 -0.000051965 0.000006371 0.000046396 17 6 0.000280623 0.000242275 0.000052691 18 1 -0.000050772 -0.000006222 0.000045498 19 8 0.000164234 0.000157471 0.000211959 20 8 0.000162864 -0.000157016 0.000211997 21 6 0.000091038 -0.000000013 -0.000601023 22 1 -0.000070785 0.000000216 -0.000028848 23 1 -0.000196082 -0.000000051 -0.000112556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000601023 RMS 0.000132825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000322424 RMS 0.000061892 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 --- -0.04200 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 0.03319 0.03726 Eigenvalues --- 0.04102 0.04285 0.04726 0.05029 0.05274 Eigenvalues --- 0.05284 0.05447 0.05485 0.06209 0.06462 Eigenvalues --- 0.08226 0.08326 0.08867 0.09324 0.11185 Eigenvalues --- 0.11770 0.12150 0.12713 0.15477 0.16218 Eigenvalues --- 0.16905 0.18875 0.22983 0.23903 0.25514 Eigenvalues --- 0.26025 0.27570 0.28223 0.29809 0.30384 Eigenvalues --- 0.30981 0.32065 0.33283 0.33971 0.35164 Eigenvalues --- 0.35184 0.36041 0.36144 0.38803 0.38925 Eigenvalues --- 0.40703 0.40970 0.43200 Eigenvectors required to have negative eigenvalues: R7 R11 D77 D79 D82 1 -0.56337 -0.56323 -0.17305 0.17304 0.14705 D86 R20 D75 D73 D23 1 -0.14704 0.13290 -0.11390 0.11389 0.10522 RFO step: Lambda0=2.376705082D-06 Lambda=-7.94029249D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00185692 RMS(Int)= 0.00000309 Iteration 2 RMS(Cart)= 0.00000251 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 2.86294 -0.00004 0.00000 0.00028 0.00028 2.86321 R2 2.94500 -0.00014 0.00000 -0.00043 -0.00044 2.94456 R3 2.07666 -0.00002 0.00000 -0.00008 -0.00008 2.07658 R4 2.07021 0.00002 0.00000 0.00003 0.00003 2.07024 R5 2.61973 -0.00006 0.00000 0.00043 0.00043 2.62016 R6 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R7 4.37973 0.00024 0.00000 -0.00253 -0.00253 4.37720 R8 2.86294 -0.00004 0.00000 0.00026 0.00026 2.86320 R9 2.61974 -0.00006 0.00000 0.00041 0.00041 2.62015 R10 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R11 4.37966 0.00024 0.00000 -0.00224 -0.00224 4.37742 R12 2.07665 -0.00002 0.00000 -0.00007 -0.00007 2.07658 R13 2.07021 0.00002 0.00000 0.00003 0.00003 2.07024 R14 4.42324 0.00003 0.00000 0.01167 0.01167 4.43492 R15 4.42329 0.00003 0.00000 0.01165 0.01165 4.43494 R16 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R17 2.66084 0.00001 0.00000 -0.00050 -0.00050 2.66034 R18 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R19 2.03575 -0.00002 0.00000 0.00002 0.00002 2.03577 R20 2.62451 -0.00015 0.00000 0.00068 0.00068 2.62519 R21 2.63236 -0.00001 0.00000 -0.00019 -0.00019 2.63217 R22 2.03575 -0.00002 0.00000 0.00003 0.00003 2.03577 R23 2.63234 -0.00001 0.00000 -0.00015 -0.00015 2.63219 R24 2.69276 -0.00032 0.00000 -0.00113 -0.00113 2.69163 R25 2.69275 -0.00032 0.00000 -0.00112 -0.00112 2.69163 R26 2.07510 -0.00006 0.00000 -0.00017 -0.00017 2.07493 R27 2.07629 0.00007 0.00000 -0.00014 -0.00014 2.07615 A1 1.96775 0.00000 0.00000 -0.00017 -0.00017 1.96759 A2 1.87986 -0.00001 0.00000 -0.00021 -0.00021 1.87965 A3 1.90987 0.00000 0.00000 0.00061 0.00061 1.91048 A4 1.90712 -0.00001 0.00000 0.00027 0.00027 1.90739 A5 1.94986 -0.00001 0.00000 -0.00082 -0.00082 1.94904 A6 1.84395 0.00003 0.00000 0.00037 0.00037 1.84433 A7 2.09934 0.00002 0.00000 -0.00034 -0.00034 2.09901 A8 2.01679 -0.00001 0.00000 -0.00041 -0.00041 2.01638 A9 1.63414 -0.00006 0.00000 0.00087 0.00087 1.63501 A10 2.08077 -0.00001 0.00000 -0.00005 -0.00005 2.08071 A11 1.72696 0.00007 0.00000 0.00048 0.00048 1.72744 A12 1.73928 -0.00002 0.00000 0.00047 0.00047 1.73975 A13 2.09933 0.00002 0.00000 -0.00031 -0.00031 2.09903 A14 2.01679 -0.00001 0.00000 -0.00040 -0.00040 2.01639 A15 1.63415 -0.00006 0.00000 0.00082 0.00082 1.63496 A16 2.08076 -0.00001 0.00000 -0.00004 -0.00004 2.08072 A17 1.72698 0.00007 0.00000 0.00042 0.00042 1.72740 A18 1.73929 -0.00002 0.00000 0.00046 0.00046 1.73975 A19 1.96775 0.00000 0.00000 -0.00017 -0.00017 1.96759 A20 1.90712 -0.00001 0.00000 0.00027 0.00027 1.90738 A21 1.94986 -0.00001 0.00000 -0.00082 -0.00082 1.94904 A22 1.87986 -0.00001 0.00000 -0.00020 -0.00020 1.87966 A23 1.90986 0.00000 0.00000 0.00061 0.00061 1.91048 A24 1.84395 0.00003 0.00000 0.00036 0.00037 1.84432 A25 2.15477 0.00002 0.00000 0.00105 0.00104 2.15581 A26 2.15475 0.00002 0.00000 0.00107 0.00106 2.15581 A27 2.09926 0.00001 0.00000 0.00009 0.00009 2.09935 A28 2.06774 -0.00002 0.00000 -0.00023 -0.00023 2.06751 A29 2.09016 0.00002 0.00000 0.00030 0.00030 2.09046 A30 2.06774 -0.00002 0.00000 -0.00021 -0.00021 2.06753 A31 2.09926 0.00001 0.00000 0.00008 0.00008 2.09934 A32 2.09016 0.00002 0.00000 0.00029 0.00029 2.09045 A33 1.54501 -0.00007 0.00000 -0.00036 -0.00037 1.54465 A34 1.86431 -0.00002 0.00000 -0.00008 -0.00008 1.86423 A35 1.86185 0.00011 0.00000 0.00297 0.00297 1.86482 A36 2.21948 0.00003 0.00000 -0.00099 -0.00099 2.21849 A37 1.99487 -0.00001 0.00000 -0.00013 -0.00013 1.99474 A38 1.90249 -0.00002 0.00000 -0.00024 -0.00024 1.90225 A39 1.86430 -0.00002 0.00000 -0.00002 -0.00002 1.86428 A40 1.54497 -0.00007 0.00000 -0.00026 -0.00026 1.54471 A41 1.86183 0.00011 0.00000 0.00300 0.00300 1.86482 A42 2.21950 0.00003 0.00000 -0.00104 -0.00104 2.21845 A43 1.90251 -0.00002 0.00000 -0.00028 -0.00028 1.90223 A44 1.99489 -0.00001 0.00000 -0.00017 -0.00017 1.99472 A45 1.86546 -0.00006 0.00000 -0.00001 -0.00001 1.86546 A46 1.86546 -0.00006 0.00000 -0.00001 -0.00001 1.86545 A47 1.87363 0.00017 0.00000 0.00068 0.00068 1.87431 A48 1.91579 -0.00001 0.00000 0.00038 0.00038 1.91617 A49 1.91911 -0.00013 0.00000 -0.00112 -0.00112 1.91799 A50 1.91579 -0.00001 0.00000 0.00037 0.00037 1.91617 A51 1.91911 -0.00013 0.00000 -0.00113 -0.00113 1.91799 A52 1.91989 0.00011 0.00000 0.00079 0.00080 1.92069 A53 1.06130 -0.00005 0.00000 -0.00403 -0.00402 1.05728 A54 1.82263 0.00011 0.00000 0.00108 0.00107 1.82370 A55 1.82262 0.00011 0.00000 0.00108 0.00108 1.82369 D1 -0.56716 0.00000 0.00000 -0.00134 -0.00134 -0.56850 D2 3.01199 -0.00001 0.00000 0.00059 0.00059 3.01258 D3 1.22289 0.00005 0.00000 -0.00031 -0.00031 1.22259 D4 1.53824 -0.00002 0.00000 -0.00125 -0.00125 1.53698 D5 -1.16580 -0.00002 0.00000 0.00068 0.00068 -1.16513 D6 -2.95490 0.00003 0.00000 -0.00022 -0.00022 -2.95512 D7 -2.74852 0.00001 0.00000 -0.00062 -0.00061 -2.74913 D8 0.83063 0.00001 0.00000 0.00132 0.00132 0.83195 D9 -0.95847 0.00006 0.00000 0.00042 0.00042 -0.95804 D10 -0.00001 0.00000 0.00000 0.00006 0.00006 0.00004 D11 2.08971 -0.00001 0.00000 -0.00013 -0.00013 2.08958 D12 -2.15941 0.00001 0.00000 0.00000 0.00000 -2.15940 D13 -2.08973 0.00001 0.00000 0.00024 0.00024 -2.08949 D14 -0.00001 0.00000 0.00000 0.00006 0.00006 0.00005 D15 2.03406 0.00002 0.00000 0.00019 0.00019 2.03425 D16 2.15938 -0.00001 0.00000 0.00010 0.00010 2.15949 D17 -2.03408 -0.00002 0.00000 -0.00008 -0.00008 -2.03416 D18 -0.00001 0.00000 0.00000 0.00005 0.00005 0.00004 D19 1.77942 -0.00005 0.00000 -0.00542 -0.00542 1.77400 D20 -0.41227 -0.00004 0.00000 -0.00507 -0.00507 -0.41734 D21 -2.48430 -0.00004 0.00000 -0.00518 -0.00518 -2.48948 D22 -2.78647 0.00000 0.00000 0.00215 0.00215 -2.78432 D23 0.59878 -0.00001 0.00000 0.00139 0.00139 0.60017 D24 -0.09826 0.00001 0.00000 0.00006 0.00006 -0.09820 D25 -2.99619 0.00000 0.00000 -0.00070 -0.00070 -2.99689 D26 1.75900 0.00003 0.00000 0.00091 0.00091 1.75991 D27 -1.13893 0.00002 0.00000 0.00015 0.00015 -1.13879 D28 -1.13307 -0.00002 0.00000 0.00012 0.00012 -1.13296 D29 2.90605 -0.00002 0.00000 0.00132 0.00133 2.90737 D30 0.89965 0.00000 0.00000 0.00125 0.00125 0.90089 D31 0.98633 0.00000 0.00000 0.00005 0.00005 0.98638 D32 -1.25773 0.00000 0.00000 0.00126 0.00126 -1.25647 D33 3.01905 0.00002 0.00000 0.00118 0.00118 3.02023 D34 3.11342 0.00001 0.00000 0.00027 0.00027 3.11369 D35 0.86936 0.00001 0.00000 0.00148 0.00148 0.87084 D36 -1.13704 0.00003 0.00000 0.00140 0.00140 -1.13564 D37 0.56718 0.00000 0.00000 0.00123 0.00123 0.56842 D38 -1.53821 0.00002 0.00000 0.00114 0.00114 -1.53707 D39 2.74854 -0.00001 0.00000 0.00051 0.00051 2.74905 D40 -3.01201 0.00001 0.00000 -0.00056 -0.00056 -3.01256 D41 1.16578 0.00002 0.00000 -0.00065 -0.00065 1.16514 D42 -0.83065 -0.00001 0.00000 -0.00128 -0.00128 -0.83193 D43 -1.22290 -0.00005 0.00000 0.00030 0.00030 -1.22260 D44 2.95489 -0.00003 0.00000 0.00021 0.00021 2.95511 D45 0.95846 -0.00006 0.00000 -0.00042 -0.00043 0.95803 D46 -0.59881 0.00001 0.00000 -0.00130 -0.00130 -0.60011 D47 2.78645 0.00000 0.00000 -0.00210 -0.00210 2.78435 D48 2.99621 0.00000 0.00000 0.00065 0.00065 2.99686 D49 0.09829 -0.00001 0.00000 -0.00015 -0.00015 0.09814 D50 1.13892 -0.00002 0.00000 -0.00015 -0.00015 1.13877 D51 -1.75899 -0.00003 0.00000 -0.00095 -0.00095 -1.75995 D52 -2.90603 0.00002 0.00000 -0.00132 -0.00132 -2.90735 D53 1.13309 0.00002 0.00000 -0.00012 -0.00012 1.13297 D54 -0.89963 0.00000 0.00000 -0.00125 -0.00125 -0.90088 D55 1.25775 0.00000 0.00000 -0.00126 -0.00126 1.25649 D56 -0.98631 0.00000 0.00000 -0.00006 -0.00006 -0.98637 D57 -3.01903 -0.00002 0.00000 -0.00119 -0.00119 -3.02022 D58 -0.86934 -0.00001 0.00000 -0.00148 -0.00148 -0.87082 D59 -3.11340 -0.00001 0.00000 -0.00027 -0.00027 -3.11368 D60 1.13706 -0.00003 0.00000 -0.00140 -0.00140 1.13566 D61 0.41228 0.00004 0.00000 0.00499 0.00499 0.41727 D62 -1.77942 0.00005 0.00000 0.00535 0.00535 -1.77407 D63 2.48431 0.00004 0.00000 0.00509 0.00509 2.48940 D64 0.44627 0.00004 0.00000 0.00511 0.00511 0.45138 D65 -1.27607 -0.00002 0.00000 0.00513 0.00513 -1.27094 D66 -0.44627 -0.00004 0.00000 -0.00508 -0.00508 -0.45135 D67 1.27609 0.00002 0.00000 -0.00510 -0.00511 1.27098 D68 0.00002 0.00000 0.00000 -0.00005 -0.00005 -0.00003 D69 2.89924 0.00001 0.00000 0.00072 0.00072 2.89996 D70 -2.89922 -0.00001 0.00000 -0.00077 -0.00077 -2.89999 D71 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D72 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D73 1.76733 -0.00010 0.00000 -0.00083 -0.00083 1.76650 D74 -2.00551 -0.00011 0.00000 -0.00334 -0.00334 -2.00886 D75 -1.76741 0.00010 0.00000 0.00102 0.00102 -1.76639 D76 -0.00007 0.00000 0.00000 0.00018 0.00018 0.00011 D77 2.51027 -0.00001 0.00000 -0.00233 -0.00233 2.50794 D78 2.00551 0.00011 0.00000 0.00331 0.00331 2.00882 D79 -2.51033 0.00001 0.00000 0.00247 0.00247 -2.50786 D80 0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00003 D81 1.90747 0.00008 0.00000 0.00186 0.00186 1.90933 D82 -2.69901 0.00005 0.00000 0.00283 0.00283 -2.69617 D83 -0.09965 0.00005 0.00000 0.00053 0.00053 -0.09912 D84 -1.90747 -0.00008 0.00000 -0.00186 -0.00186 -1.90934 D85 0.09962 -0.00005 0.00000 -0.00046 -0.00046 0.09916 D86 2.69906 -0.00005 0.00000 -0.00296 -0.00296 2.69609 D87 -0.15944 0.00006 0.00000 0.00069 0.00069 -0.15874 D88 -2.24093 -0.00002 0.00000 -0.00037 -0.00037 -2.24130 D89 1.92791 -0.00007 0.00000 -0.00089 -0.00089 1.92702 D90 0.15945 -0.00006 0.00000 -0.00072 -0.00072 0.15873 D91 2.24093 0.00002 0.00000 0.00035 0.00035 2.24128 D92 -1.92790 0.00007 0.00000 0.00086 0.00086 -1.92705 D93 -0.47984 -0.00003 0.00000 -0.00167 -0.00166 -0.48151 D94 -1.57958 -0.00002 0.00000 0.00220 0.00220 -1.57738 D95 1.57957 0.00002 0.00000 -0.00219 -0.00218 1.57739 D96 0.47983 0.00003 0.00000 0.00168 0.00168 0.48151 D97 -2.59172 -0.00001 0.00000 -0.00194 -0.00193 -2.59366 D98 2.59172 0.00001 0.00000 0.00193 0.00193 2.59365 Item Value Threshold Converged? Maximum Force 0.000322 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.009837 0.001800 NO RMS Displacement 0.001856 0.001200 NO Predicted change in Energy=-2.781711D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.728418 -0.779037 1.440078 2 6 0 -1.176438 -1.364629 0.116435 3 6 0 -1.176519 1.364651 0.116369 4 6 0 -0.728430 0.779158 1.440027 5 1 0 -1.416764 -1.141945 2.215972 6 1 0 0.254856 -1.183583 1.704062 7 1 0 -1.416746 1.142103 2.215933 8 1 0 0.254848 1.183738 1.703943 9 6 0 -2.118813 -0.703931 -0.656788 10 1 0 -2.684488 -1.244396 -1.413298 11 6 0 -2.118837 0.703859 -0.656830 12 1 0 -2.684531 1.244258 -1.413374 13 1 0 -1.074805 2.444894 0.022471 14 1 0 -1.074708 -2.444878 0.022628 15 6 0 0.740023 0.694557 -0.998846 16 1 0 0.460499 1.344498 -1.811237 17 6 0 0.739998 -0.694633 -0.998779 18 1 0 0.460532 -1.344613 -1.811164 19 8 0 1.822753 -1.147860 -0.248853 20 8 0 1.822757 1.147841 -0.248945 21 6 0 2.430302 0.000010 0.335991 22 1 0 3.507347 0.000003 0.122470 23 1 0 2.261582 0.000058 1.421609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515147 0.000000 3 C 2.558984 2.729279 0.000000 4 C 1.558195 2.558989 1.515142 0.000000 5 H 1.098879 2.124947 3.278578 2.183238 0.000000 6 H 1.095523 2.145213 3.326123 2.211089 1.748742 7 H 2.183237 3.278618 2.124948 1.098880 2.284047 8 H 2.211091 3.326099 2.145211 1.095525 2.909512 9 C 2.517079 1.386530 2.400983 2.920505 2.989562 10 H 3.490634 2.151454 3.379494 4.007792 3.845676 11 C 2.920491 2.400978 1.386523 2.517083 3.486100 12 H 4.007779 3.379490 2.151444 3.490637 4.524749 13 H 3.538831 3.812036 1.089077 2.214524 4.218269 14 H 2.214522 1.089077 3.812042 3.538832 2.573985 15 C 3.205643 3.026041 2.316433 2.848089 4.284801 16 H 4.061277 3.706056 2.529012 3.507689 5.091653 17 C 2.848051 2.316317 3.026094 3.205638 3.896965 18 H 3.507713 2.528974 3.706134 4.061314 4.447824 19 O 3.081718 3.029120 3.929596 3.615833 4.070610 20 O 3.615819 3.929527 3.029210 3.081738 4.670485 21 C 3.435612 3.862515 3.862594 3.435630 4.431513 22 H 4.503853 4.878534 4.878616 4.503870 5.471166 23 H 3.089892 3.922478 3.922538 3.089905 3.932609 6 7 8 9 10 6 H 0.000000 7 H 2.909481 0.000000 8 H 2.367321 1.748741 0.000000 9 C 3.382008 3.486153 3.843256 0.000000 10 H 4.285017 4.524806 4.924706 1.088301 0.000000 11 C 3.843262 2.989608 3.381999 1.407790 2.165157 12 H 4.924715 3.845723 4.285007 2.165156 2.488655 13 H 4.214450 2.573997 2.487134 3.386214 4.273567 14 H 2.487132 4.218294 4.214427 2.140715 2.468691 15 C 3.326936 3.897018 2.789222 3.200893 3.957094 16 H 4.334837 4.447820 3.524858 3.490224 4.092881 17 C 2.789226 4.284800 3.326914 2.879209 3.493017 18 H 3.524917 5.091702 4.334840 2.897599 3.171670 19 O 2.504686 4.670487 3.421708 3.987408 4.656229 20 O 3.421708 4.070630 2.504675 4.373942 5.233907 21 C 2.829324 4.431516 2.829329 4.709097 5.547039 22 H 3.805391 5.471167 3.805395 5.723324 6.499687 23 H 2.346857 3.932596 2.346868 4.899306 5.835150 11 12 13 14 15 11 C 0.000000 12 H 1.088302 0.000000 13 H 2.140714 2.468684 0.000000 14 H 3.386210 4.273566 4.889772 0.000000 15 C 2.879261 3.493076 2.720362 3.767321 0.000000 16 H 2.897594 3.171681 2.632587 4.480993 1.077282 17 C 3.200882 3.957094 3.767372 2.720255 1.389190 18 H 3.490254 4.092910 4.481054 2.632553 2.212734 19 O 4.373950 5.233923 4.623563 3.186100 2.264794 20 O 3.987437 4.656269 3.186201 4.623493 1.392886 21 C 4.709115 5.547067 4.285035 4.284947 2.263013 22 H 5.723344 6.499719 5.194574 5.194481 3.065588 23 H 4.899318 5.835170 4.366496 4.366428 2.942120 16 17 18 19 20 16 H 0.000000 17 C 2.212750 0.000000 18 H 2.689112 1.077285 0.000000 19 O 3.241702 1.392897 2.082107 0.000000 20 O 2.082109 2.264803 3.241684 2.295701 0.000000 21 C 3.209106 2.263022 3.209093 1.424348 1.424351 22 H 3.850996 3.065606 3.850975 2.072034 2.072034 23 H 3.937349 2.942125 3.937352 2.073821 2.073819 21 22 23 21 C 0.000000 22 H 1.098006 0.000000 23 H 1.098651 1.799915 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.790808 -0.779035 1.416537 2 6 0 -1.194231 -1.364638 0.078632 3 6 0 -1.194330 1.364642 0.078547 4 6 0 -0.790832 0.779160 1.416476 5 1 0 -1.504758 -1.141943 2.168938 6 1 0 0.183073 -1.183571 1.713315 7 1 0 -1.504756 1.142104 2.168885 8 1 0 0.183051 1.183750 1.713181 9 6 0 -2.110179 -0.703952 -0.725731 10 1 0 -2.650189 -1.244427 -1.500764 11 6 0 -2.110212 0.703838 -0.725782 12 1 0 -2.650249 1.244228 -1.500856 13 1 0 -1.089536 2.444885 -0.011898 14 1 0 -1.089406 -2.444887 -0.011708 15 6 0 0.758501 0.694557 -0.971834 16 1 0 0.506344 1.344491 -1.793137 17 6 0 0.758484 -0.694633 -0.971760 18 1 0 0.506396 -1.344621 -1.793046 19 8 0 1.815512 -1.147847 -0.185979 20 8 0 1.815502 1.147854 -0.186085 21 6 0 2.403119 0.000032 0.418883 22 1 0 3.486712 0.000031 0.241562 23 1 0 2.198126 0.000085 1.498239 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100634 1.0129592 0.9488557 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 650.5605272955 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\exo\xlt15exots_dpt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000024 0.000344 -0.000006 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668685 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006513 -0.000002315 -0.000036282 2 6 -0.000105764 0.000010545 0.000023617 3 6 -0.000102093 -0.000009829 0.000022863 4 6 0.000006366 0.000002164 -0.000034998 5 1 -0.000012146 -0.000000356 -0.000006375 6 1 -0.000003392 0.000010367 0.000047008 7 1 -0.000011956 0.000000257 -0.000006393 8 1 -0.000003914 -0.000010441 0.000046498 9 6 0.000034382 -0.000052830 0.000005232 10 1 -0.000004881 -0.000004475 0.000008052 11 6 0.000031762 0.000052574 0.000004214 12 1 -0.000004957 0.000004361 0.000008175 13 1 0.000027761 -0.000005742 -0.000013792 14 1 0.000028763 0.000005883 -0.000014295 15 6 0.000051788 -0.000130637 -0.000033477 16 1 -0.000022701 0.000017769 0.000031194 17 6 0.000056648 0.000130990 -0.000035212 18 1 -0.000023773 -0.000017710 0.000032186 19 8 -0.000012488 -0.000069977 -0.000020166 20 8 -0.000011940 0.000069801 -0.000020645 21 6 0.000095571 -0.000000157 -0.000003322 22 1 -0.000003164 -0.000000187 -0.000014694 23 1 -0.000016384 -0.000000053 0.000010610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130990 RMS 0.000039459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049840 RMS 0.000012900 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04018 0.00052 0.00103 0.00208 0.00369 Eigenvalues --- 0.00461 0.01368 0.01439 0.01478 0.01492 Eigenvalues --- 0.01811 0.01977 0.02289 0.02358 0.02508 Eigenvalues --- 0.02905 0.03107 0.03310 0.03319 0.03726 Eigenvalues --- 0.04103 0.04284 0.04726 0.05001 0.05274 Eigenvalues --- 0.05287 0.05447 0.05478 0.06161 0.06462 Eigenvalues --- 0.08225 0.08322 0.08875 0.09331 0.11184 Eigenvalues --- 0.11771 0.12150 0.12714 0.15477 0.16190 Eigenvalues --- 0.16905 0.18893 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 0.35164 Eigenvalues --- 0.35185 0.36041 0.36145 0.38803 0.38925 Eigenvalues --- 0.40703 0.40976 0.43194 Eigenvectors required to have negative eigenvalues: R11 R7 D77 D79 D82 1 -0.56706 -0.56620 -0.16955 0.16906 0.14616 D86 R20 D75 D73 D46 1 -0.14570 0.13202 -0.11820 0.11754 -0.10476 RFO step: Lambda0=2.272757933D-07 Lambda=-9.93312372D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00117111 RMS(Int)= 0.00000155 Iteration 2 RMS(Cart)= 0.00000123 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 2.86321 -0.00001 0.00000 -0.00009 -0.00009 2.86313 R2 2.94456 -0.00001 0.00000 -0.00007 -0.00007 2.94449 R3 2.07658 0.00000 0.00000 0.00003 0.00003 2.07661 R4 2.07024 0.00002 0.00000 0.00004 0.00004 2.07028 R5 2.62016 -0.00004 0.00000 0.00014 0.00014 2.62030 R6 2.05806 0.00000 0.00000 -0.00002 -0.00002 2.05804 R7 4.37720 0.00004 0.00000 -0.00105 -0.00105 4.37615 R8 2.86320 -0.00001 0.00000 -0.00003 -0.00003 2.86317 R9 2.62015 -0.00004 0.00000 0.00022 0.00022 2.62037 R10 2.05806 0.00000 0.00000 -0.00001 -0.00001 2.05804 R11 4.37742 0.00004 0.00000 -0.00230 -0.00231 4.37512 R12 2.07658 0.00000 0.00000 0.00002 0.00002 2.07660 R13 2.07024 0.00002 0.00000 0.00002 0.00002 2.07026 R14 4.43492 0.00001 0.00000 0.00864 0.00864 4.44356 R15 4.43494 0.00002 0.00000 0.00867 0.00867 4.44361 R16 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R17 2.66034 0.00003 0.00000 -0.00006 -0.00006 2.66027 R18 2.05659 0.00000 0.00000 -0.00001 -0.00001 2.05658 R19 2.03577 -0.00001 0.00000 -0.00001 -0.00001 2.03576 R20 2.62519 -0.00005 0.00000 0.00005 0.00005 2.62524 R21 2.63217 0.00002 0.00000 0.00012 0.00012 2.63229 R22 2.03577 -0.00001 0.00000 -0.00004 -0.00004 2.03573 R23 2.63219 0.00002 0.00000 -0.00002 -0.00002 2.63218 R24 2.69163 0.00003 0.00000 0.00036 0.00036 2.69198 R25 2.69163 0.00003 0.00000 0.00032 0.00031 2.69195 R26 2.07493 0.00000 0.00000 -0.00001 -0.00001 2.07492 R27 2.07615 0.00005 0.00000 0.00002 0.00002 2.07616 A1 1.96759 0.00000 0.00000 -0.00007 -0.00007 1.96752 A2 1.87965 -0.00001 0.00000 -0.00023 -0.00023 1.87942 A3 1.91048 0.00001 0.00000 0.00063 0.00063 1.91111 A4 1.90739 0.00000 0.00000 -0.00012 -0.00012 1.90727 A5 1.94904 -0.00001 0.00000 -0.00014 -0.00014 1.94890 A6 1.84433 0.00000 0.00000 -0.00009 -0.00009 1.84424 A7 2.09901 0.00000 0.00000 -0.00027 -0.00027 2.09873 A8 2.01638 0.00000 0.00000 0.00006 0.00006 2.01644 A9 1.63501 0.00000 0.00000 0.00078 0.00078 1.63578 A10 2.08071 0.00000 0.00000 0.00017 0.00017 2.08088 A11 1.72744 0.00000 0.00000 -0.00018 -0.00018 1.72726 A12 1.73975 -0.00001 0.00000 -0.00050 -0.00050 1.73925 A13 2.09903 0.00000 0.00000 -0.00040 -0.00040 2.09862 A14 2.01639 0.00000 0.00000 0.00000 0.00000 2.01639 A15 1.63496 0.00000 0.00000 0.00105 0.00105 1.63602 A16 2.08072 0.00000 0.00000 0.00012 0.00012 2.08084 A17 1.72740 0.00000 0.00000 0.00007 0.00007 1.72747 A18 1.73975 -0.00001 0.00000 -0.00049 -0.00049 1.73926 A19 1.96759 0.00000 0.00000 -0.00005 -0.00005 1.96753 A20 1.90738 0.00000 0.00000 -0.00011 -0.00011 1.90728 A21 1.94904 -0.00001 0.00000 -0.00015 -0.00015 1.94889 A22 1.87966 -0.00001 0.00000 -0.00028 -0.00028 1.87938 A23 1.91048 0.00001 0.00000 0.00063 0.00063 1.91111 A24 1.84432 0.00000 0.00000 -0.00006 -0.00006 1.84426 A25 2.15581 0.00001 0.00000 0.00007 0.00007 2.15588 A26 2.15581 0.00001 0.00000 0.00000 -0.00001 2.15581 A27 2.09935 0.00000 0.00000 0.00002 0.00002 2.09937 A28 2.06751 0.00000 0.00000 -0.00007 -0.00007 2.06744 A29 2.09046 0.00000 0.00000 0.00008 0.00008 2.09054 A30 2.06753 0.00000 0.00000 -0.00016 -0.00016 2.06736 A31 2.09934 0.00000 0.00000 0.00006 0.00006 2.09941 A32 2.09045 0.00001 0.00000 0.00009 0.00009 2.09055 A33 1.54465 -0.00002 0.00000 -0.00031 -0.00031 1.54434 A34 1.86423 0.00000 0.00000 0.00020 0.00020 1.86443 A35 1.86482 0.00000 0.00000 0.00077 0.00077 1.86558 A36 2.21849 0.00001 0.00000 -0.00013 -0.00013 2.21836 A37 1.99474 -0.00002 0.00000 -0.00027 -0.00027 1.99447 A38 1.90225 0.00002 0.00000 0.00003 0.00003 1.90227 A39 1.86428 0.00000 0.00000 -0.00008 -0.00008 1.86420 A40 1.54471 -0.00002 0.00000 -0.00072 -0.00072 1.54400 A41 1.86482 0.00000 0.00000 0.00070 0.00070 1.86553 A42 2.21845 0.00001 0.00000 0.00008 0.00008 2.21854 A43 1.90223 0.00002 0.00000 0.00016 0.00016 1.90239 A44 1.99472 -0.00002 0.00000 -0.00014 -0.00014 1.99458 A45 1.86546 -0.00001 0.00000 0.00000 -0.00001 1.86545 A46 1.86545 -0.00001 0.00000 0.00002 0.00002 1.86547 A47 1.87431 0.00000 0.00000 0.00000 0.00000 1.87431 A48 1.91617 0.00000 0.00000 -0.00004 -0.00004 1.91613 A49 1.91799 -0.00001 0.00000 -0.00011 -0.00011 1.91788 A50 1.91617 0.00000 0.00000 -0.00001 -0.00001 1.91616 A51 1.91799 -0.00001 0.00000 -0.00007 -0.00007 1.91792 A52 1.92069 0.00002 0.00000 0.00022 0.00022 1.92090 A53 1.05728 -0.00001 0.00000 -0.00243 -0.00243 1.05485 A54 1.82370 0.00001 0.00000 -0.00019 -0.00020 1.82350 A55 1.82369 0.00001 0.00000 -0.00013 -0.00013 1.82356 D1 -0.56850 0.00000 0.00000 -0.00064 -0.00064 -0.56915 D2 3.01258 -0.00001 0.00000 -0.00059 -0.00059 3.01199 D3 1.22259 0.00000 0.00000 -0.00043 -0.00043 1.22216 D4 1.53698 0.00000 0.00000 -0.00099 -0.00099 1.53600 D5 -1.16513 -0.00001 0.00000 -0.00093 -0.00093 -1.16605 D6 -2.95512 0.00000 0.00000 -0.00077 -0.00077 -2.95589 D7 -2.74913 0.00000 0.00000 -0.00089 -0.00089 -2.75002 D8 0.83195 -0.00001 0.00000 -0.00083 -0.00083 0.83112 D9 -0.95804 0.00000 0.00000 -0.00068 -0.00067 -0.95872 D10 0.00004 0.00000 0.00000 -0.00029 -0.00029 -0.00025 D11 2.08958 -0.00001 0.00000 -0.00074 -0.00075 2.08884 D12 -2.15940 -0.00001 0.00000 -0.00097 -0.00097 -2.16037 D13 -2.08949 0.00001 0.00000 0.00012 0.00012 -2.08937 D14 0.00005 0.00000 0.00000 -0.00033 -0.00033 -0.00029 D15 2.03425 0.00000 0.00000 -0.00056 -0.00056 2.03369 D16 2.15949 0.00001 0.00000 0.00038 0.00038 2.15987 D17 -2.03416 0.00000 0.00000 -0.00007 -0.00007 -2.03423 D18 0.00004 0.00000 0.00000 -0.00030 -0.00030 -0.00026 D19 1.77400 -0.00001 0.00000 -0.00312 -0.00312 1.77089 D20 -0.41734 -0.00001 0.00000 -0.00339 -0.00339 -0.42073 D21 -2.48948 -0.00001 0.00000 -0.00313 -0.00313 -2.49260 D22 -2.78432 0.00000 0.00000 0.00092 0.00092 -2.78340 D23 0.60017 0.00000 0.00000 0.00076 0.00076 0.60094 D24 -0.09820 0.00001 0.00000 0.00083 0.00083 -0.09738 D25 -2.99689 0.00001 0.00000 0.00067 0.00067 -2.99622 D26 1.75991 0.00000 0.00000 0.00018 0.00018 1.76008 D27 -1.13879 0.00000 0.00000 0.00002 0.00002 -1.13877 D28 -1.13296 0.00000 0.00000 0.00023 0.00024 -1.13272 D29 2.90737 -0.00001 0.00000 0.00043 0.00043 2.90780 D30 0.90089 0.00002 0.00000 0.00072 0.00072 0.90162 D31 0.98638 0.00000 0.00000 0.00010 0.00010 0.98648 D32 -1.25647 0.00000 0.00000 0.00029 0.00029 -1.25618 D33 3.02023 0.00002 0.00000 0.00059 0.00059 3.02082 D34 3.11369 0.00000 0.00000 0.00008 0.00008 3.11377 D35 0.87084 -0.00001 0.00000 0.00027 0.00027 0.87111 D36 -1.13564 0.00002 0.00000 0.00057 0.00057 -1.13507 D37 0.56842 0.00000 0.00000 0.00118 0.00118 0.56960 D38 -1.53707 0.00000 0.00000 0.00154 0.00154 -1.53553 D39 2.74905 0.00000 0.00000 0.00143 0.00143 2.75048 D40 -3.01256 0.00001 0.00000 0.00055 0.00055 -3.01201 D41 1.16514 0.00001 0.00000 0.00090 0.00090 1.16604 D42 -0.83193 0.00001 0.00000 0.00080 0.00080 -0.83114 D43 -1.22260 0.00000 0.00000 0.00053 0.00053 -1.22206 D44 2.95511 0.00000 0.00000 0.00089 0.00089 2.95599 D45 0.95803 0.00000 0.00000 0.00078 0.00078 0.95881 D46 -0.60011 0.00000 0.00000 -0.00114 -0.00115 -0.60126 D47 2.78435 0.00000 0.00000 -0.00113 -0.00113 2.78322 D48 2.99686 -0.00001 0.00000 -0.00045 -0.00045 2.99640 D49 0.09814 -0.00001 0.00000 -0.00044 -0.00044 0.09770 D50 1.13877 0.00000 0.00000 0.00005 0.00005 1.13882 D51 -1.75995 0.00000 0.00000 0.00006 0.00006 -1.75989 D52 -2.90735 0.00001 0.00000 -0.00053 -0.00053 -2.90789 D53 1.13297 0.00000 0.00000 -0.00033 -0.00033 1.13265 D54 -0.90088 -0.00002 0.00000 -0.00083 -0.00083 -0.90170 D55 1.25649 0.00000 0.00000 -0.00037 -0.00037 1.25612 D56 -0.98637 0.00000 0.00000 -0.00016 -0.00016 -0.98653 D57 -3.02022 -0.00002 0.00000 -0.00066 -0.00066 -3.02088 D58 -0.87082 0.00001 0.00000 -0.00037 -0.00037 -0.87119 D59 -3.11368 0.00000 0.00000 -0.00017 -0.00017 -3.11385 D60 1.13566 -0.00002 0.00000 -0.00067 -0.00067 1.13499 D61 0.41727 0.00001 0.00000 0.00385 0.00385 0.42112 D62 -1.77407 0.00001 0.00000 0.00356 0.00356 -1.77052 D63 2.48940 0.00001 0.00000 0.00360 0.00360 2.49301 D64 0.45138 0.00001 0.00000 0.00354 0.00354 0.45492 D65 -1.27094 0.00001 0.00000 0.00401 0.00401 -1.26693 D66 -0.45135 -0.00001 0.00000 -0.00374 -0.00374 -0.45509 D67 1.27098 -0.00001 0.00000 -0.00433 -0.00433 1.26665 D68 -0.00003 0.00000 0.00000 0.00017 0.00017 0.00014 D69 2.89996 0.00000 0.00000 0.00015 0.00015 2.90011 D70 -2.89999 0.00000 0.00000 0.00002 0.00002 -2.89997 D71 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D72 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 D73 1.76650 -0.00002 0.00000 -0.00097 -0.00097 1.76553 D74 -2.00886 -0.00001 0.00000 -0.00084 -0.00084 -2.00969 D75 -1.76639 0.00002 0.00000 0.00032 0.00032 -1.76608 D76 0.00011 0.00000 0.00000 -0.00067 -0.00067 -0.00056 D77 2.50794 0.00001 0.00000 -0.00054 -0.00054 2.50740 D78 2.00882 0.00001 0.00000 0.00103 0.00103 2.00985 D79 -2.50786 -0.00001 0.00000 0.00004 0.00004 -2.50781 D80 -0.00003 0.00000 0.00000 0.00017 0.00017 0.00014 D81 1.90933 0.00001 0.00000 0.00117 0.00117 1.91049 D82 -2.69617 -0.00002 0.00000 0.00109 0.00109 -2.69509 D83 -0.09912 0.00000 0.00000 0.00052 0.00052 -0.09860 D84 -1.90934 -0.00001 0.00000 -0.00114 -0.00114 -1.91048 D85 0.09916 0.00000 0.00000 -0.00079 -0.00079 0.09837 D86 2.69609 0.00002 0.00000 -0.00061 -0.00061 2.69548 D87 -0.15874 0.00000 0.00000 0.00111 0.00111 -0.15763 D88 -2.24130 0.00000 0.00000 0.00114 0.00114 -2.24016 D89 1.92702 -0.00002 0.00000 0.00097 0.00097 1.92799 D90 0.15873 0.00000 0.00000 -0.00101 -0.00101 0.15772 D91 2.24128 0.00000 0.00000 -0.00106 -0.00106 2.24023 D92 -1.92705 0.00002 0.00000 -0.00084 -0.00084 -1.92788 D93 -0.48151 0.00001 0.00000 -0.00125 -0.00125 -0.48275 D94 -1.57738 0.00001 0.00000 0.00134 0.00134 -1.57604 D95 1.57739 -0.00001 0.00000 -0.00136 -0.00136 1.57603 D96 0.48151 -0.00001 0.00000 0.00124 0.00124 0.48275 D97 -2.59366 0.00000 0.00000 -0.00127 -0.00127 -2.59493 D98 2.59365 0.00000 0.00000 0.00132 0.00132 2.59497 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.006535 0.001800 NO RMS Displacement 0.001171 0.001200 YES Predicted change in Energy=-3.830160D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.729514 -0.779077 1.440636 2 6 0 -1.176196 -1.364577 0.116552 3 6 0 -1.175908 1.364474 0.116300 4 6 0 -0.729533 0.779081 1.440562 5 1 0 -1.418997 -1.141861 2.215600 6 1 0 0.253388 -1.183478 1.706299 7 1 0 -1.419242 1.141927 2.215290 8 1 0 0.253289 1.183521 1.706437 9 6 0 -2.118415 -0.703899 -0.657011 10 1 0 -2.684010 -1.244430 -1.413533 11 6 0 -2.118353 0.703857 -0.657100 12 1 0 -2.683896 1.244352 -1.413683 13 1 0 -1.073595 2.444642 0.022268 14 1 0 -1.073883 -2.444743 0.022524 15 6 0 0.739693 0.694626 -0.998146 16 1 0 0.459882 1.344477 -1.810504 17 6 0 0.739852 -0.694591 -0.998178 18 1 0 0.459778 -1.344609 -1.810295 19 8 0 1.823166 -1.147934 -0.249147 20 8 0 1.823098 1.148055 -0.249188 21 6 0 2.431871 0.000101 0.334633 22 1 0 3.508492 0.000114 0.119011 23 1 0 2.265033 0.000096 1.420551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515101 0.000000 3 C 2.558895 2.729051 0.000000 4 C 1.558158 2.558863 1.515125 0.000000 5 H 1.098894 2.124748 3.278394 2.183132 0.000000 6 H 1.095542 2.145647 3.326115 2.210970 1.748711 7 H 2.183133 3.278160 2.124735 1.098890 2.283788 8 H 2.210960 3.326254 2.145666 1.095536 2.909156 9 C 2.516907 1.386605 2.400936 2.920280 2.988794 10 H 3.490399 2.151535 3.379518 4.007548 3.844656 11 C 2.920354 2.400962 1.386638 2.516877 3.485424 12 H 4.007619 3.379540 2.151583 3.490377 4.523901 13 H 3.538718 3.811767 1.089070 2.214505 4.218177 14 H 2.214515 1.089068 3.811737 3.538708 2.574138 15 C 3.205936 3.025475 2.315213 2.848342 4.284949 16 H 4.061287 3.705303 2.527604 3.507679 5.091324 17 C 2.848506 2.315760 3.025218 3.205971 3.897313 18 H 3.507533 2.527755 3.704911 4.061107 4.447328 19 O 3.083439 3.029330 3.929401 3.617289 4.072669 20 O 3.617343 3.929739 3.028936 3.083395 4.672267 21 C 3.438709 3.863684 3.863322 3.438657 4.435234 22 H 4.507164 4.879415 4.879046 4.507121 5.475394 23 H 3.094321 3.924895 3.924623 3.094292 3.938051 6 7 8 9 10 6 H 0.000000 7 H 2.909342 0.000000 8 H 2.366999 1.748719 0.000000 9 C 3.382407 3.485115 3.843594 0.000000 10 H 4.285484 4.523571 4.925128 1.088300 0.000000 11 C 3.843546 2.988526 3.382465 1.407756 2.165175 12 H 4.925067 3.844384 4.285546 2.165179 2.488782 13 H 4.214274 2.574079 2.487463 3.386204 4.273665 14 H 2.487476 4.218021 4.214410 2.140877 2.468911 15 C 3.328331 3.897082 2.791124 3.200160 3.956543 16 H 4.336024 4.447375 3.526679 3.489126 4.091953 17 C 2.791031 4.284957 3.328512 2.878571 3.492517 18 H 3.526328 5.091061 4.336068 2.896144 3.170309 19 O 2.507835 4.672272 3.424107 3.987428 4.656152 20 O 3.424028 4.072647 2.507993 4.373966 5.233900 21 C 2.833393 4.435280 2.833470 4.709998 5.547719 22 H 3.809997 5.475462 3.810082 5.723629 6.499590 23 H 2.351428 3.938180 2.351455 4.901682 5.837285 11 12 13 14 15 11 C 0.000000 12 H 1.088297 0.000000 13 H 2.140886 2.468952 0.000000 14 H 3.386221 4.273670 4.889386 0.000000 15 C 2.878338 3.492254 2.718789 3.766492 0.000000 16 H 2.896210 3.170305 2.630773 4.480024 1.077278 17 C 3.200208 3.956538 3.766256 2.719283 1.389217 18 H 3.488959 4.091785 4.479726 2.630899 2.212786 19 O 4.373916 5.233813 4.622932 3.185657 2.264938 20 O 3.987323 4.655999 3.185225 4.623259 1.392947 21 C 4.709921 5.547599 4.285050 4.285439 2.263212 22 H 5.723548 6.499458 5.194286 5.194690 3.065393 23 H 4.901631 5.837204 4.367772 4.368075 2.942639 16 17 18 19 20 16 H 0.000000 17 C 2.212703 0.000000 18 H 2.689086 1.077264 0.000000 19 O 3.241681 1.392889 2.081993 0.000000 20 O 2.081982 2.264896 3.241770 2.295989 0.000000 21 C 3.209004 2.263164 3.209068 1.424537 1.424517 22 H 3.850243 3.065306 3.850346 2.072168 2.072171 23 H 3.937721 2.942621 3.937708 2.073912 2.073919 21 22 23 21 C 0.000000 22 H 1.098001 0.000000 23 H 1.098659 1.800055 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.792636 -0.779379 1.416562 2 6 0 -1.194218 -1.364537 0.077960 3 6 0 -1.193760 1.364514 0.078367 4 6 0 -0.792560 0.778779 1.416858 5 1 0 -1.508011 -1.142300 2.167625 6 1 0 0.180673 -1.183909 1.715290 7 1 0 -1.508110 1.141488 2.167851 8 1 0 0.180709 1.183090 1.715988 9 6 0 -2.109637 -0.703612 -0.726937 10 1 0 -2.649298 -1.243928 -1.502323 11 6 0 -2.109490 0.704144 -0.726689 12 1 0 -2.649032 1.244854 -1.501877 13 1 0 -1.088255 2.444698 -0.011886 14 1 0 -1.088840 -2.444688 -0.012804 15 6 0 0.758474 0.694801 -0.970670 16 1 0 0.506395 1.344862 -1.791891 17 6 0 0.758551 -0.694416 -0.971028 18 1 0 0.506125 -1.344224 -1.792326 19 8 0 1.815829 -1.148009 -0.185818 20 8 0 1.815898 1.147980 -0.185315 21 6 0 2.404465 -0.000152 0.418531 22 1 0 3.487776 -0.000160 0.239524 23 1 0 2.200917 -0.000402 1.498170 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100529 1.0126937 0.9486279 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 650.5226149686 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\exo\xlt15exots_dpt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000125 0.000192 0.000029 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668965 A.U. after 8 cycles NFock= 8 Conv=0.93D-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 -0.000007189 -0.000005310 0.000014782 2 6 0.000021232 0.000006970 -0.000004447 3 6 0.000004236 -0.000011328 0.000000065 4 6 -0.000006765 0.000006540 0.000009321 5 1 0.000003666 0.000001533 0.000000922 6 1 0.000008159 -0.000005131 -0.000010124 7 1 0.000003368 -0.000001194 0.000001490 8 1 0.000010640 0.000005514 -0.000008613 9 6 -0.000008893 0.000012752 -0.000005410 10 1 -0.000000184 0.000001111 -0.000000687 11 6 0.000005055 -0.000010655 -0.000002099 12 1 0.000000402 -0.000000648 -0.000001329 13 1 -0.000000338 -0.000000071 -0.000005303 14 1 -0.000005025 -0.000000820 -0.000002430 15 6 0.000009511 0.000029992 0.000010873 16 1 -0.000000249 0.000001978 0.000000932 17 6 -0.000015295 -0.000031833 0.000019227 18 1 0.000005806 -0.000001969 -0.000004393 19 8 0.000017156 0.000053300 0.000016451 20 8 0.000011893 -0.000052411 0.000018290 21 6 -0.000045755 0.000000815 -0.000040077 22 1 -0.000001101 0.000000915 -0.000003412 23 1 -0.000010331 -0.000000050 -0.000004029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053300 RMS 0.000014898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045253 RMS 0.000006234 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03932 0.00053 0.00117 0.00208 0.00369 Eigenvalues --- 0.00514 0.01368 0.01412 0.01475 0.01492 Eigenvalues --- 0.01796 0.01977 0.02289 0.02353 0.02508 Eigenvalues --- 0.02901 0.03107 0.03312 0.03319 0.03726 Eigenvalues --- 0.04110 0.04284 0.04726 0.04996 0.05274 Eigenvalues --- 0.05287 0.05447 0.05464 0.06154 0.06462 Eigenvalues --- 0.08225 0.08330 0.08876 0.09337 0.11184 Eigenvalues --- 0.11771 0.12150 0.12714 0.15478 0.16201 Eigenvalues --- 0.16906 0.18894 0.23008 0.23904 0.25517 Eigenvalues --- 0.26021 0.27564 0.28224 0.29803 0.30384 Eigenvalues --- 0.30980 0.32065 0.33288 0.33981 0.35164 Eigenvalues --- 0.35185 0.36041 0.36145 0.38803 0.38925 Eigenvalues --- 0.40704 0.40976 0.43196 Eigenvectors required to have negative eigenvalues: R11 R7 D77 D79 D82 1 -0.56605 -0.56402 -0.17205 0.17121 0.14884 D86 R20 D75 D73 D46 1 -0.14804 0.13153 -0.11614 0.11513 -0.10615 RFO step: Lambda0=1.162728551D-08 Lambda=-8.39529662D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00031470 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86313 0.00000 0.00000 0.00009 0.00009 2.86321 R2 2.94449 0.00000 0.00000 0.00004 0.00004 2.94453 R3 2.07661 0.00000 0.00000 -0.00002 -0.00002 2.07659 R4 2.07028 0.00000 0.00000 0.00000 0.00000 2.07027 R5 2.62030 0.00001 0.00000 0.00006 0.00006 2.62037 R6 2.05804 0.00000 0.00000 0.00001 0.00001 2.05805 R7 4.37615 -0.00001 0.00000 -0.00142 -0.00142 4.37473 R8 2.86317 0.00000 0.00000 -0.00006 -0.00006 2.86311 R9 2.62037 0.00000 0.00000 -0.00014 -0.00014 2.62023 R10 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R11 4.37512 -0.00001 0.00000 0.00192 0.00192 4.37704 R12 2.07660 0.00000 0.00000 0.00001 0.00001 2.07661 R13 2.07026 0.00000 0.00000 0.00004 0.00004 2.07030 R14 4.44356 0.00000 0.00000 -0.00164 -0.00164 4.44191 R15 4.44361 -0.00001 0.00000 -0.00183 -0.00183 4.44177 R16 2.05659 0.00000 0.00000 -0.00001 -0.00001 2.05658 R17 2.66027 -0.00001 0.00000 0.00000 0.00000 2.66027 R18 2.05658 0.00000 0.00000 0.00001 0.00001 2.05659 R19 2.03576 0.00000 0.00000 -0.00004 -0.00004 2.03572 R20 2.62524 0.00000 0.00000 0.00000 0.00000 2.62524 R21 2.63229 -0.00002 0.00000 -0.00022 -0.00022 2.63207 R22 2.03573 0.00000 0.00000 0.00004 0.00004 2.03577 R23 2.63218 -0.00001 0.00000 0.00014 0.00014 2.63232 R24 2.69198 -0.00004 0.00000 -0.00024 -0.00024 2.69174 R25 2.69195 -0.00005 0.00000 -0.00012 -0.00012 2.69182 R26 2.07492 0.00000 0.00000 0.00000 0.00000 2.07492 R27 2.07616 0.00000 0.00000 0.00001 0.00001 2.07617 A1 1.96752 0.00000 0.00000 0.00001 0.00001 1.96753 A2 1.87942 0.00000 0.00000 -0.00001 -0.00001 1.87941 A3 1.91111 -0.00001 0.00000 -0.00009 -0.00009 1.91102 A4 1.90727 0.00000 0.00000 0.00002 0.00002 1.90729 A5 1.94890 0.00000 0.00000 0.00001 0.00001 1.94891 A6 1.84424 0.00000 0.00000 0.00006 0.00006 1.84430 A7 2.09873 0.00000 0.00000 -0.00009 -0.00009 2.09865 A8 2.01644 0.00000 0.00000 -0.00007 -0.00007 2.01637 A9 1.63578 0.00000 0.00000 0.00025 0.00025 1.63604 A10 2.08088 0.00000 0.00000 -0.00010 -0.00010 2.08078 A11 1.72726 0.00000 0.00000 0.00031 0.00031 1.72758 A12 1.73925 0.00000 0.00000 0.00001 0.00001 1.73926 A13 2.09862 0.00000 0.00000 0.00027 0.00027 2.09889 A14 2.01639 0.00000 0.00000 0.00009 0.00009 2.01649 A15 1.63602 0.00000 0.00000 -0.00050 -0.00050 1.63552 A16 2.08084 0.00000 0.00000 0.00002 0.00002 2.08086 A17 1.72747 0.00000 0.00000 -0.00035 -0.00035 1.72712 A18 1.73926 0.00000 0.00000 -0.00001 -0.00001 1.73925 A19 1.96753 0.00000 0.00000 -0.00003 -0.00003 1.96750 A20 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A21 1.94889 0.00000 0.00000 0.00004 0.00004 1.94892 A22 1.87938 0.00000 0.00000 0.00013 0.00013 1.87951 A23 1.91111 -0.00001 0.00000 -0.00010 -0.00010 1.91101 A24 1.84426 0.00000 0.00000 -0.00002 -0.00002 1.84424 A25 2.15588 -0.00001 0.00000 -0.00021 -0.00021 2.15568 A26 2.15581 -0.00001 0.00000 0.00004 0.00004 2.15585 A27 2.09937 0.00000 0.00000 0.00005 0.00005 2.09942 A28 2.06744 0.00000 0.00000 -0.00011 -0.00011 2.06733 A29 2.09054 0.00000 0.00000 0.00002 0.00002 2.09055 A30 2.06736 0.00000 0.00000 0.00013 0.00013 2.06750 A31 2.09941 0.00000 0.00000 -0.00006 -0.00006 2.09935 A32 2.09055 0.00000 0.00000 -0.00002 -0.00002 2.09053 A33 1.54434 0.00000 0.00000 -0.00057 -0.00057 1.54377 A34 1.86443 0.00000 0.00000 -0.00039 -0.00039 1.86404 A35 1.86558 0.00001 0.00000 -0.00010 -0.00010 1.86548 A36 2.21836 0.00000 0.00000 0.00036 0.00036 2.21872 A37 1.99447 0.00000 0.00000 0.00018 0.00018 1.99465 A38 1.90227 -0.00001 0.00000 0.00013 0.00013 1.90240 A39 1.86420 0.00000 0.00000 0.00035 0.00035 1.86455 A40 1.54400 0.00000 0.00000 0.00053 0.00054 1.54453 A41 1.86553 0.00001 0.00000 0.00007 0.00007 1.86560 A42 2.21854 0.00000 0.00000 -0.00020 -0.00020 2.21833 A43 1.90239 -0.00001 0.00000 -0.00023 -0.00023 1.90216 A44 1.99458 0.00000 0.00000 -0.00017 -0.00017 1.99441 A45 1.86545 0.00001 0.00000 0.00003 0.00003 1.86548 A46 1.86547 0.00000 0.00000 -0.00003 -0.00003 1.86544 A47 1.87431 0.00001 0.00000 0.00002 0.00002 1.87433 A48 1.91613 0.00000 0.00000 0.00005 0.00005 1.91618 A49 1.91788 0.00000 0.00000 0.00004 0.00004 1.91793 A50 1.91616 0.00000 0.00000 -0.00004 -0.00004 1.91612 A51 1.91792 0.00000 0.00000 -0.00007 -0.00007 1.91785 A52 1.92090 0.00000 0.00000 0.00000 0.00000 1.92090 A53 1.05485 0.00001 0.00000 0.00049 0.00049 1.05534 A54 1.82350 0.00000 0.00000 0.00034 0.00034 1.82384 A55 1.82356 0.00000 0.00000 0.00015 0.00015 1.82371 D1 -0.56915 0.00000 0.00000 -0.00058 -0.00058 -0.56973 D2 3.01199 0.00000 0.00000 0.00005 0.00005 3.01204 D3 1.22216 0.00000 0.00000 -0.00007 -0.00007 1.22208 D4 1.53600 0.00000 0.00000 -0.00056 -0.00056 1.53544 D5 -1.16605 0.00000 0.00000 0.00008 0.00008 -1.16598 D6 -2.95589 0.00000 0.00000 -0.00005 -0.00005 -2.95594 D7 -2.75002 0.00000 0.00000 -0.00054 -0.00054 -2.75056 D8 0.83112 0.00000 0.00000 0.00010 0.00010 0.83121 D9 -0.95872 0.00000 0.00000 -0.00003 -0.00003 -0.95875 D10 -0.00025 0.00000 0.00000 0.00080 0.00080 0.00055 D11 2.08884 0.00000 0.00000 0.00094 0.00094 2.08977 D12 -2.16037 0.00001 0.00000 0.00093 0.00093 -2.15944 D13 -2.08937 0.00000 0.00000 0.00079 0.00079 -2.08858 D14 -0.00029 0.00000 0.00000 0.00093 0.00093 0.00065 D15 2.03369 0.00000 0.00000 0.00092 0.00092 2.03461 D16 2.15987 -0.00001 0.00000 0.00070 0.00070 2.16057 D17 -2.03423 0.00000 0.00000 0.00084 0.00084 -2.03339 D18 -0.00026 0.00000 0.00000 0.00083 0.00083 0.00058 D19 1.77089 0.00000 0.00000 -0.00014 -0.00014 1.77075 D20 -0.42073 0.00000 0.00000 -0.00010 -0.00010 -0.42083 D21 -2.49260 0.00000 0.00000 -0.00016 -0.00016 -2.49277 D22 -2.78340 0.00000 0.00000 0.00014 0.00014 -2.78326 D23 0.60094 0.00000 0.00000 0.00036 0.00036 0.60129 D24 -0.09738 0.00000 0.00000 -0.00051 -0.00051 -0.09788 D25 -2.99622 0.00000 0.00000 -0.00029 -0.00029 -2.99652 D26 1.76008 0.00000 0.00000 -0.00033 -0.00033 1.75975 D27 -1.13877 0.00000 0.00000 -0.00012 -0.00012 -1.13888 D28 -1.13272 0.00000 0.00000 0.00006 0.00006 -1.13266 D29 2.90780 0.00000 0.00000 0.00001 0.00001 2.90781 D30 0.90162 -0.00001 0.00000 0.00001 0.00001 0.90163 D31 0.98648 0.00000 0.00000 0.00008 0.00008 0.98656 D32 -1.25618 0.00000 0.00000 0.00003 0.00003 -1.25616 D33 3.02082 -0.00001 0.00000 0.00003 0.00003 3.02085 D34 3.11377 0.00000 0.00000 0.00007 0.00007 3.11385 D35 0.87111 0.00000 0.00000 0.00002 0.00002 0.87113 D36 -1.13507 -0.00001 0.00000 0.00002 0.00002 -1.13505 D37 0.56960 0.00000 0.00000 -0.00090 -0.00090 0.56870 D38 -1.53553 0.00000 0.00000 -0.00096 -0.00096 -1.53649 D39 2.75048 0.00000 0.00000 -0.00095 -0.00095 2.74953 D40 -3.01201 0.00000 0.00000 0.00002 0.00002 -3.01200 D41 1.16604 0.00000 0.00000 -0.00005 -0.00005 1.16599 D42 -0.83114 0.00000 0.00000 -0.00004 -0.00004 -0.83117 D43 -1.22206 0.00000 0.00000 -0.00023 -0.00023 -1.22229 D44 2.95599 0.00000 0.00000 -0.00029 -0.00029 2.95570 D45 0.95881 0.00000 0.00000 -0.00028 -0.00028 0.95853 D46 -0.60126 0.00000 0.00000 0.00068 0.00068 -0.60057 D47 2.78322 0.00000 0.00000 0.00044 0.00044 2.78366 D48 2.99640 0.00000 0.00000 -0.00028 -0.00028 2.99612 D49 0.09770 0.00000 0.00000 -0.00053 -0.00053 0.09717 D50 1.13882 0.00000 0.00000 -0.00005 -0.00005 1.13876 D51 -1.75989 0.00000 0.00000 -0.00030 -0.00030 -1.76018 D52 -2.90789 0.00000 0.00000 0.00027 0.00027 -2.90761 D53 1.13265 0.00000 0.00000 0.00018 0.00018 1.13282 D54 -0.90170 0.00001 0.00000 0.00027 0.00027 -0.90144 D55 1.25612 0.00000 0.00000 0.00017 0.00017 1.25629 D56 -0.98653 0.00000 0.00000 0.00007 0.00007 -0.98646 D57 -3.02088 0.00001 0.00000 0.00016 0.00016 -3.02072 D58 -0.87119 0.00000 0.00000 0.00025 0.00025 -0.87094 D59 -3.11385 0.00000 0.00000 0.00016 0.00016 -3.11369 D60 1.13499 0.00001 0.00000 0.00025 0.00025 1.13524 D61 0.42112 0.00000 0.00000 -0.00115 -0.00115 0.41997 D62 -1.77052 0.00000 0.00000 -0.00106 -0.00106 -1.77158 D63 2.49301 0.00000 0.00000 -0.00115 -0.00115 2.49186 D64 0.45492 0.00000 0.00000 -0.00023 -0.00023 0.45469 D65 -1.26693 0.00000 0.00000 -0.00031 -0.00031 -1.26724 D66 -0.45509 0.00000 0.00000 0.00079 0.00079 -0.45430 D67 1.26665 0.00000 0.00000 0.00118 0.00118 1.26784 D68 0.00014 0.00000 0.00000 -0.00045 -0.00045 -0.00031 D69 2.90011 0.00000 0.00000 -0.00021 -0.00021 2.89990 D70 -2.89997 0.00000 0.00000 -0.00024 -0.00024 -2.90021 D71 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D72 0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00002 D73 1.76553 0.00000 0.00000 0.00088 0.00088 1.76641 D74 -2.00969 -0.00001 0.00000 -0.00020 -0.00020 -2.00989 D75 -1.76608 0.00000 0.00000 0.00088 0.00088 -1.76520 D76 -0.00056 0.00000 0.00000 0.00179 0.00179 0.00124 D77 2.50740 0.00000 0.00000 0.00072 0.00072 2.50812 D78 2.00985 0.00000 0.00000 -0.00030 -0.00030 2.00955 D79 -2.50781 0.00001 0.00000 0.00062 0.00062 -2.50719 D80 0.00014 0.00000 0.00000 -0.00046 -0.00046 -0.00031 D81 1.91049 0.00000 0.00000 -0.00033 -0.00033 1.91016 D82 -2.69509 0.00000 0.00000 -0.00097 -0.00097 -2.69605 D83 -0.09860 0.00000 0.00000 0.00011 0.00011 -0.09849 D84 -1.91048 0.00000 0.00000 0.00028 0.00028 -1.91020 D85 0.09837 0.00000 0.00000 0.00062 0.00062 0.09899 D86 2.69548 -0.00001 0.00000 -0.00031 -0.00031 2.69517 D87 -0.15763 0.00000 0.00000 -0.00055 -0.00055 -0.15818 D88 -2.24016 0.00000 0.00000 -0.00054 -0.00054 -2.24070 D89 1.92799 0.00000 0.00000 -0.00060 -0.00060 1.92739 D90 0.15772 0.00000 0.00000 0.00027 0.00027 0.15799 D91 2.24023 0.00000 0.00000 0.00032 0.00032 2.24054 D92 -1.92788 0.00000 0.00000 0.00025 0.00025 -1.92763 D93 -0.48275 0.00000 0.00000 0.00031 0.00031 -0.48245 D94 -1.57604 -0.00001 0.00000 -0.00028 -0.00028 -1.57632 D95 1.57603 0.00001 0.00000 0.00031 0.00032 1.57635 D96 0.48275 0.00000 0.00000 -0.00027 -0.00027 0.48247 D97 -2.59493 0.00000 0.00000 0.00022 0.00022 -2.59470 D98 2.59497 0.00000 0.00000 -0.00037 -0.00037 2.59461 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001487 0.001800 YES RMS Displacement 0.000315 0.001200 YES Predicted change in Energy=-3.616272D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5151 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5582 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0989 -DE/DX = 0.0 ! ! R4 R(1,6) 1.0955 -DE/DX = 0.0 ! ! R5 R(2,9) 1.3866 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0891 -DE/DX = 0.0 ! ! R7 R(2,17) 2.3158 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5151 -DE/DX = 0.0 ! ! R9 R(3,11) 1.3866 -DE/DX = 0.0 ! ! R10 R(3,13) 1.0891 -DE/DX = 0.0 ! ! R11 R(3,15) 2.3152 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0989 -DE/DX = 0.0 ! ! R13 R(4,8) 1.0955 -DE/DX = 0.0 ! ! R14 R(6,23) 2.3514 -DE/DX = 0.0 ! ! R15 R(8,23) 2.3515 -DE/DX = 0.0 ! ! R16 R(9,10) 1.0883 -DE/DX = 0.0 ! ! R17 R(9,11) 1.4078 -DE/DX = 0.0 ! ! R18 R(11,12) 1.0883 -DE/DX = 0.0 ! ! R19 R(15,16) 1.0773 -DE/DX = 0.0 ! ! R20 R(15,17) 1.3892 -DE/DX = 0.0 ! ! R21 R(15,20) 1.3929 -DE/DX = 0.0 ! ! R22 R(17,18) 1.0773 -DE/DX = 0.0 ! ! R23 R(17,19) 1.3929 -DE/DX = 0.0 ! ! R24 R(19,21) 1.4245 -DE/DX = 0.0 ! ! R25 R(20,21) 1.4245 -DE/DX = 0.0 ! ! R26 R(21,22) 1.098 -DE/DX = 0.0 ! ! R27 R(21,23) 1.0987 -DE/DX = 0.0 ! ! A1 A(2,1,4) 112.7305 -DE/DX = 0.0 ! ! A2 A(2,1,5) 107.6831 -DE/DX = 0.0 ! ! A3 A(2,1,6) 109.4984 -DE/DX = 0.0 ! ! A4 A(4,1,5) 109.2786 -DE/DX = 0.0 ! ! A5 A(4,1,6) 111.6636 -DE/DX = 0.0 ! ! A6 A(5,1,6) 105.667 -DE/DX = 0.0 ! ! A7 A(1,2,9) 120.2486 -DE/DX = 0.0 ! ! A8 A(1,2,14) 115.5336 -DE/DX = 0.0 ! ! A9 A(1,2,17) 93.7235 -DE/DX = 0.0 ! ! A10 A(9,2,14) 119.2255 -DE/DX = 0.0 ! ! A11 A(9,2,17) 98.9649 -DE/DX = 0.0 ! ! A12 A(14,2,17) 99.6518 -DE/DX = 0.0 ! ! A13 A(4,3,11) 120.2422 -DE/DX = 0.0 ! ! A14 A(4,3,13) 115.5308 -DE/DX = 0.0 ! ! A15 A(4,3,15) 93.7368 -DE/DX = 0.0 ! ! A16 A(11,3,13) 119.2233 -DE/DX = 0.0 ! ! A17 A(11,3,15) 98.9768 -DE/DX = 0.0 ! ! A18 A(13,3,15) 99.6523 -DE/DX = 0.0 ! ! A19 A(1,4,3) 112.7314 -DE/DX = 0.0 ! ! A20 A(1,4,7) 109.2789 -DE/DX = 0.0 ! ! A21 A(1,4,8) 111.6631 -DE/DX = 0.0 ! ! A22 A(3,4,7) 107.6807 -DE/DX = 0.0 ! ! A23 A(3,4,8) 109.4986 -DE/DX = 0.0 ! ! A24 A(7,4,8) 105.6685 -DE/DX = 0.0 ! ! A25 A(1,6,23) 123.5229 -DE/DX = 0.0 ! ! A26 A(4,8,23) 123.5188 -DE/DX = 0.0 ! ! A27 A(2,9,10) 120.2851 -DE/DX = 0.0 ! ! A28 A(2,9,11) 118.4556 -DE/DX = 0.0 ! ! A29 A(10,9,11) 119.7789 -DE/DX = 0.0 ! ! A30 A(3,11,9) 118.4512 -DE/DX = 0.0 ! ! A31 A(3,11,12) 120.2871 -DE/DX = 0.0 ! ! A32 A(9,11,12) 119.7795 -DE/DX = 0.0 ! ! A33 A(3,15,16) 88.4841 -DE/DX = 0.0 ! ! A34 A(3,15,17) 106.8238 -DE/DX = 0.0 ! ! A35 A(3,15,20) 106.8901 -DE/DX = 0.0 ! ! A36 A(16,15,17) 127.1027 -DE/DX = 0.0 ! ! A37 A(16,15,20) 114.2747 -DE/DX = 0.0 ! ! A38 A(17,15,20) 108.9923 -DE/DX = 0.0 ! ! A39 A(2,17,15) 106.8107 -DE/DX = 0.0 ! ! A40 A(2,17,18) 88.4645 -DE/DX = 0.0 ! ! A41 A(2,17,19) 106.8869 -DE/DX = 0.0 ! ! A42 A(15,17,18) 127.1127 -DE/DX = 0.0 ! ! A43 A(15,17,19) 108.9987 -DE/DX = 0.0 ! ! A44 A(18,17,19) 114.281 -DE/DX = 0.0 ! ! A45 A(17,19,21) 106.8824 -DE/DX = 0.0 ! ! A46 A(15,20,21) 106.8836 -DE/DX = 0.0 ! ! A47 A(19,21,20) 107.3902 -DE/DX = 0.0 ! ! A48 A(19,21,22) 109.7864 -DE/DX = 0.0 ! ! A49 A(19,21,23) 109.8866 -DE/DX = 0.0 ! ! A50 A(20,21,22) 109.7879 -DE/DX = 0.0 ! ! A51 A(20,21,23) 109.8885 -DE/DX = 0.0 ! ! A52 A(22,21,23) 110.0597 -DE/DX = 0.0 ! ! A53 A(6,23,8) 60.4382 -DE/DX = 0.0 ! ! A54 A(6,23,21) 104.4791 -DE/DX = 0.0 ! ! A55 A(8,23,21) 104.4825 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) -32.6096 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 172.5743 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 70.0244 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 88.0062 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -66.8099 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) -169.3598 -DE/DX = 0.0 ! ! D7 D(6,1,2,9) -157.5645 -DE/DX = 0.0 ! ! D8 D(6,1,2,14) 47.6194 -DE/DX = 0.0 ! ! D9 D(6,1,2,17) -54.9305 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) -0.0141 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 119.6816 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -123.7803 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -119.7121 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) -0.0164 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 116.5218 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 123.7515 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -116.5528 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) -0.0146 -DE/DX = 0.0 ! ! D19 D(2,1,6,23) 101.4643 -DE/DX = 0.0 ! ! D20 D(4,1,6,23) -24.1063 -DE/DX = 0.0 ! ! D21 D(5,1,6,23) -142.8157 -DE/DX = 0.0 ! ! D22 D(1,2,9,10) -159.4772 -DE/DX = 0.0 ! ! D23 D(1,2,9,11) 34.4311 -DE/DX = 0.0 ! ! D24 D(14,2,9,10) -5.5792 -DE/DX = 0.0 ! ! D25 D(14,2,9,11) -171.671 -DE/DX = 0.0 ! ! D26 D(17,2,9,10) 100.8453 -DE/DX = 0.0 ! ! D27 D(17,2,9,11) -65.2465 -DE/DX = 0.0 ! ! D28 D(1,2,17,15) -64.9002 -DE/DX = 0.0 ! ! D29 D(1,2,17,18) 166.6046 -DE/DX = 0.0 ! ! D30 D(1,2,17,19) 51.6589 -DE/DX = 0.0 ! ! D31 D(9,2,17,15) 56.5212 -DE/DX = 0.0 ! ! D32 D(9,2,17,18) -71.974 -DE/DX = 0.0 ! ! D33 D(9,2,17,19) 173.0803 -DE/DX = 0.0 ! ! D34 D(14,2,17,15) 178.406 -DE/DX = 0.0 ! ! D35 D(14,2,17,18) 49.9108 -DE/DX = 0.0 ! ! D36 D(14,2,17,19) -65.035 -DE/DX = 0.0 ! ! D37 D(11,3,4,1) 32.6357 -DE/DX = 0.0 ! ! D38 D(11,3,4,7) -87.9794 -DE/DX = 0.0 ! ! D39 D(11,3,4,8) 157.5907 -DE/DX = 0.0 ! ! D40 D(13,3,4,1) -172.5757 -DE/DX = 0.0 ! ! D41 D(13,3,4,7) 66.8092 -DE/DX = 0.0 ! ! D42 D(13,3,4,8) -47.6207 -DE/DX = 0.0 ! ! D43 D(15,3,4,1) -70.0191 -DE/DX = 0.0 ! ! D44 D(15,3,4,7) 169.3658 -DE/DX = 0.0 ! ! D45 D(15,3,4,8) 54.9359 -DE/DX = 0.0 ! ! D46 D(4,3,11,9) -34.4495 -DE/DX = 0.0 ! ! D47 D(4,3,11,12) 159.4669 -DE/DX = 0.0 ! ! D48 D(13,3,11,9) 171.6813 -DE/DX = 0.0 ! ! D49 D(13,3,11,12) 5.5976 -DE/DX = 0.0 ! ! D50 D(15,3,11,9) 65.2495 -DE/DX = 0.0 ! ! D51 D(15,3,11,12) -100.8341 -DE/DX = 0.0 ! ! D52 D(4,3,15,16) -166.6097 -DE/DX = 0.0 ! ! D53 D(4,3,15,17) 64.8959 -DE/DX = 0.0 ! ! D54 D(4,3,15,20) -51.6639 -DE/DX = 0.0 ! ! D55 D(11,3,15,16) 71.9705 -DE/DX = 0.0 ! ! D56 D(11,3,15,17) -56.524 -DE/DX = 0.0 ! ! D57 D(11,3,15,20) -173.0838 -DE/DX = 0.0 ! ! D58 D(13,3,15,16) -49.9157 -DE/DX = 0.0 ! ! D59 D(13,3,15,17) -178.4102 -DE/DX = 0.0 ! ! D60 D(13,3,15,20) 65.0301 -DE/DX = 0.0 ! ! D61 D(1,4,8,23) 24.1284 -DE/DX = 0.0 ! ! D62 D(3,4,8,23) -101.4431 -DE/DX = 0.0 ! ! D63 D(7,4,8,23) 142.8388 -DE/DX = 0.0 ! ! D64 D(1,6,23,8) 26.065 -DE/DX = 0.0 ! ! D65 D(1,6,23,21) -72.5895 -DE/DX = 0.0 ! ! D66 D(4,8,23,6) -26.0748 -DE/DX = 0.0 ! ! D67 D(4,8,23,21) 72.5739 -DE/DX = 0.0 ! ! D68 D(2,9,11,3) 0.0079 -DE/DX = 0.0 ! ! D69 D(2,9,11,12) 166.164 -DE/DX = 0.0 ! ! D70 D(10,9,11,3) -166.1561 -DE/DX = 0.0 ! ! D71 D(10,9,11,12) 0.0 -DE/DX = 0.0 ! ! D72 D(3,15,17,2) 0.0007 -DE/DX = 0.0 ! ! D73 D(3,15,17,18) 101.1576 -DE/DX = 0.0 ! ! D74 D(3,15,17,19) -115.147 -DE/DX = 0.0 ! ! D75 D(16,15,17,2) -101.1887 -DE/DX = 0.0 ! ! D76 D(16,15,17,18) -0.0318 -DE/DX = 0.0 ! ! D77 D(16,15,17,19) 143.6636 -DE/DX = 0.0 ! ! D78 D(20,15,17,2) 115.1559 -DE/DX = 0.0 ! ! D79 D(20,15,17,18) -143.6872 -DE/DX = 0.0 ! ! D80 D(20,15,17,19) 0.0082 -DE/DX = 0.0 ! ! D81 D(3,15,20,21) 109.4632 -DE/DX = 0.0 ! ! D82 D(16,15,20,21) -154.417 -DE/DX = 0.0 ! ! D83 D(17,15,20,21) -5.6492 -DE/DX = 0.0 ! ! D84 D(2,17,19,21) -109.4624 -DE/DX = 0.0 ! ! D85 D(15,17,19,21) 5.6361 -DE/DX = 0.0 ! ! D86 D(18,17,19,21) 154.4397 -DE/DX = 0.0 ! ! D87 D(17,19,21,20) -9.0316 -DE/DX = 0.0 ! ! D88 D(17,19,21,22) -128.3515 -DE/DX = 0.0 ! ! D89 D(17,19,21,23) 110.4658 -DE/DX = 0.0 ! ! D90 D(15,20,21,19) 9.0366 -DE/DX = 0.0 ! ! D91 D(15,20,21,22) 128.3555 -DE/DX = 0.0 ! ! D92 D(15,20,21,23) -110.4595 -DE/DX = 0.0 ! ! D93 D(19,21,23,6) -27.6598 -DE/DX = 0.0 ! ! D94 D(19,21,23,8) -90.3004 -DE/DX = 0.0 ! ! D95 D(20,21,23,6) 90.3 -DE/DX = 0.0 ! ! D96 D(20,21,23,8) 27.6594 -DE/DX = 0.0 ! ! D97 D(22,21,23,6) -148.6783 -DE/DX = 0.0 ! ! D98 D(22,21,23,8) 148.6811 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.729514 -0.779077 1.440636 2 6 0 -1.176196 -1.364577 0.116552 3 6 0 -1.175908 1.364474 0.116300 4 6 0 -0.729533 0.779081 1.440562 5 1 0 -1.418997 -1.141861 2.215600 6 1 0 0.253388 -1.183478 1.706299 7 1 0 -1.419242 1.141927 2.215290 8 1 0 0.253289 1.183521 1.706437 9 6 0 -2.118415 -0.703899 -0.657011 10 1 0 -2.684010 -1.244430 -1.413533 11 6 0 -2.118353 0.703857 -0.657100 12 1 0 -2.683896 1.244352 -1.413683 13 1 0 -1.073595 2.444642 0.022268 14 1 0 -1.073883 -2.444743 0.022524 15 6 0 0.739693 0.694626 -0.998146 16 1 0 0.459882 1.344477 -1.810504 17 6 0 0.739852 -0.694591 -0.998178 18 1 0 0.459778 -1.344609 -1.810295 19 8 0 1.823166 -1.147934 -0.249147 20 8 0 1.823098 1.148055 -0.249188 21 6 0 2.431871 0.000101 0.334633 22 1 0 3.508492 0.000114 0.119011 23 1 0 2.265033 0.000096 1.420551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515101 0.000000 3 C 2.558895 2.729051 0.000000 4 C 1.558158 2.558863 1.515125 0.000000 5 H 1.098894 2.124748 3.278394 2.183132 0.000000 6 H 1.095542 2.145647 3.326115 2.210970 1.748711 7 H 2.183133 3.278160 2.124735 1.098890 2.283788 8 H 2.210960 3.326254 2.145666 1.095536 2.909156 9 C 2.516907 1.386605 2.400936 2.920280 2.988794 10 H 3.490399 2.151535 3.379518 4.007548 3.844656 11 C 2.920354 2.400962 1.386638 2.516877 3.485424 12 H 4.007619 3.379540 2.151583 3.490377 4.523901 13 H 3.538718 3.811767 1.089070 2.214505 4.218177 14 H 2.214515 1.089068 3.811737 3.538708 2.574138 15 C 3.205936 3.025475 2.315213 2.848342 4.284949 16 H 4.061287 3.705303 2.527604 3.507679 5.091324 17 C 2.848506 2.315760 3.025218 3.205971 3.897313 18 H 3.507533 2.527755 3.704911 4.061107 4.447328 19 O 3.083439 3.029330 3.929401 3.617289 4.072669 20 O 3.617343 3.929739 3.028936 3.083395 4.672267 21 C 3.438709 3.863684 3.863322 3.438657 4.435234 22 H 4.507164 4.879415 4.879046 4.507121 5.475394 23 H 3.094321 3.924895 3.924623 3.094292 3.938051 6 7 8 9 10 6 H 0.000000 7 H 2.909342 0.000000 8 H 2.366999 1.748719 0.000000 9 C 3.382407 3.485115 3.843594 0.000000 10 H 4.285484 4.523571 4.925128 1.088300 0.000000 11 C 3.843546 2.988526 3.382465 1.407756 2.165175 12 H 4.925067 3.844384 4.285546 2.165179 2.488782 13 H 4.214274 2.574079 2.487463 3.386204 4.273665 14 H 2.487476 4.218021 4.214410 2.140877 2.468911 15 C 3.328331 3.897082 2.791124 3.200160 3.956543 16 H 4.336024 4.447375 3.526679 3.489126 4.091953 17 C 2.791031 4.284957 3.328512 2.878571 3.492517 18 H 3.526328 5.091061 4.336068 2.896144 3.170309 19 O 2.507835 4.672272 3.424107 3.987428 4.656152 20 O 3.424028 4.072647 2.507993 4.373966 5.233900 21 C 2.833393 4.435280 2.833470 4.709998 5.547719 22 H 3.809997 5.475462 3.810082 5.723629 6.499590 23 H 2.351428 3.938180 2.351455 4.901682 5.837285 11 12 13 14 15 11 C 0.000000 12 H 1.088297 0.000000 13 H 2.140886 2.468952 0.000000 14 H 3.386221 4.273670 4.889386 0.000000 15 C 2.878338 3.492254 2.718789 3.766492 0.000000 16 H 2.896210 3.170305 2.630773 4.480024 1.077278 17 C 3.200208 3.956538 3.766256 2.719283 1.389217 18 H 3.488959 4.091785 4.479726 2.630899 2.212786 19 O 4.373916 5.233813 4.622932 3.185657 2.264938 20 O 3.987323 4.655999 3.185225 4.623259 1.392947 21 C 4.709921 5.547599 4.285050 4.285439 2.263212 22 H 5.723548 6.499458 5.194286 5.194690 3.065393 23 H 4.901631 5.837204 4.367772 4.368075 2.942639 16 17 18 19 20 16 H 0.000000 17 C 2.212703 0.000000 18 H 2.689086 1.077264 0.000000 19 O 3.241681 1.392889 2.081993 0.000000 20 O 2.081982 2.264896 3.241770 2.295989 0.000000 21 C 3.209004 2.263164 3.209068 1.424537 1.424517 22 H 3.850243 3.065306 3.850346 2.072168 2.072171 23 H 3.937721 2.942621 3.937708 2.073912 2.073919 21 22 23 21 C 0.000000 22 H 1.098001 0.000000 23 H 1.098659 1.800055 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.792636 -0.779379 1.416562 2 6 0 -1.194218 -1.364537 0.077960 3 6 0 -1.193760 1.364514 0.078367 4 6 0 -0.792560 0.778779 1.416858 5 1 0 -1.508011 -1.142300 2.167625 6 1 0 0.180673 -1.183909 1.715290 7 1 0 -1.508110 1.141488 2.167851 8 1 0 0.180709 1.183090 1.715988 9 6 0 -2.109637 -0.703612 -0.726937 10 1 0 -2.649298 -1.243928 -1.502323 11 6 0 -2.109490 0.704144 -0.726689 12 1 0 -2.649032 1.244854 -1.501877 13 1 0 -1.088255 2.444698 -0.011886 14 1 0 -1.088840 -2.444688 -0.012804 15 6 0 0.758474 0.694801 -0.970670 16 1 0 0.506395 1.344862 -1.791891 17 6 0 0.758551 -0.694416 -0.971028 18 1 0 0.506125 -1.344224 -1.792326 19 8 0 1.815829 -1.148009 -0.185818 20 8 0 1.815898 1.147980 -0.185315 21 6 0 2.404465 -0.000152 0.418531 22 1 0 3.487776 -0.000160 0.239524 23 1 0 2.200917 -0.000402 1.498170 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100529 1.0126937 0.9486279 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17684 -19.17682 -10.29231 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18643 -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 -0.44356 -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 0.43215 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 1.58531 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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0.109732 -0.018654 -0.006326 0.001041 4 C -0.051196 0.005215 -0.004134 0.000463 -0.014425 0.000286 5 H -0.000112 -0.000656 0.000341 0.000003 0.002064 -0.000059 6 H -0.000156 -0.000666 0.000554 -0.000050 -0.010506 0.000522 7 H -0.000656 -0.000112 0.002065 -0.000059 0.000341 0.000003 8 H -0.000666 -0.000156 -0.010496 0.000522 0.000554 -0.000050 9 C 0.007379 -0.042415 -0.022832 0.002107 -0.016875 -0.004214 10 H -0.000145 -0.007994 -0.000074 0.000020 0.000632 0.000298 11 C -0.042416 0.007379 -0.016928 -0.004216 -0.022845 0.002109 12 H -0.007993 -0.000145 0.000631 0.000298 -0.000074 0.000020 13 H 0.613631 -0.000004 -0.008911 -0.000381 0.001101 -0.000034 14 H -0.000004 0.613630 0.001099 -0.000034 -0.008903 -0.000379 15 C -0.008911 0.001099 4.923741 0.381024 0.490186 -0.042182 16 H -0.000381 -0.000034 0.381024 0.540744 -0.042180 -0.000192 17 C 0.001101 -0.008903 0.490186 -0.042180 4.923681 0.381022 18 H -0.000034 -0.000379 -0.042182 -0.000192 0.381022 0.540703 19 O -0.000011 0.000524 -0.039162 0.002500 0.230644 -0.036732 20 O 0.000524 -0.000011 0.230613 -0.036735 -0.039160 0.002500 21 C -0.000038 -0.000038 -0.058172 0.005648 -0.058168 0.005649 22 H 0.000000 0.000000 0.003981 0.000082 0.003979 0.000082 23 H 0.000009 0.000009 0.004883 -0.000394 0.004886 -0.000393 19 20 21 22 23 1 C -0.004493 0.000319 -0.000445 0.000065 0.000523 2 C -0.010798 -0.000388 0.000261 -0.000074 0.000713 3 C -0.000389 -0.010803 0.000261 -0.000074 0.000713 4 C 0.000321 -0.004490 -0.000444 0.000065 0.000521 5 H 0.000029 -0.000028 -0.000014 -0.000002 0.000088 6 H 0.013075 0.000123 -0.000290 0.000259 -0.001800 7 H -0.000028 0.000029 -0.000014 -0.000002 0.000088 8 H 0.000123 0.013067 -0.000290 0.000258 -0.001798 9 C 0.000579 0.000474 -0.000126 0.000006 -0.000061 10 H -0.000014 0.000001 0.000000 0.000000 0.000000 11 C 0.000474 0.000581 -0.000126 0.000006 -0.000061 12 H 0.000001 -0.000014 0.000000 0.000000 0.000000 13 H -0.000011 0.000524 -0.000038 0.000000 0.000009 14 H 0.000524 -0.000011 -0.000038 0.000000 0.000009 15 C -0.039162 0.230613 -0.058172 0.003981 0.004883 16 H 0.002500 -0.036735 0.005648 0.000082 -0.000394 17 C 0.230644 -0.039160 -0.058168 0.003979 0.004886 18 H -0.036732 0.002500 0.005649 0.000082 -0.000393 19 O 8.190572 -0.042474 0.255621 -0.035477 -0.050902 20 O -0.042474 8.190623 0.255647 -0.035480 -0.050903 21 C 0.255621 0.255647 4.669087 0.366200 0.360630 22 H -0.035477 -0.035480 0.366200 0.618342 -0.072749 23 H -0.050902 -0.050903 0.360630 -0.072749 0.665394 Mulliken charges: 1 1 C -0.285517 2 C -0.149474 3 C -0.149481 4 C -0.285490 5 H 0.146375 6 H 0.146526 7 H 0.146378 8 H 0.146521 9 C -0.110660 10 H 0.115827 11 C -0.110663 12 H 0.115825 13 H 0.122810 14 H 0.122803 15 C 0.074778 16 H 0.168156 17 C 0.074817 18 H 0.168168 19 O -0.473983 20 O -0.474016 21 C 0.199162 22 H 0.150533 23 H 0.140604 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007385 2 C -0.026671 3 C -0.026671 4 C 0.007408 9 C 0.005168 11 C 0.005162 15 C 0.242934 17 C 0.242985 19 O -0.473983 20 O -0.474016 21 C 0.490299 Electronic spatial extent (au): = 1462.9378 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2919 Y= -0.0002 Z= -0.2504 Tot= 0.3846 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0586 YY= -66.2586 ZZ= -61.0978 XY= -0.0007 XZ= 2.5913 YZ= -0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5869 YY= -1.7870 ZZ= 3.3739 XY= -0.0007 XZ= 2.5913 YZ= -0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3444 YYY= 0.0022 ZZZ= -4.5867 XYY= -4.5873 XXY= -0.0034 XXZ= 2.3255 XZZ= 4.2953 YZZ= -0.0012 YYZ= -4.6289 XYZ= -0.0024 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.4008 YYYY= -454.0309 ZZZZ= -400.8078 XXXY= -0.0082 XXXZ= 25.2340 YYYX= 0.0005 YYYZ= -0.0007 ZZZX= -1.4104 ZZZY= 0.0050 XXYY= -270.3242 XXZZ= -230.4655 YYZZ= -137.0200 XXYZ= -0.0051 YYXZ= 2.4751 ZZXY= 0.0013 N-N= 6.505226149686D+02 E-N=-2.466013794468D+03 KE= 4.958562882800D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176844 29.026246 2 O -19.176823 29.026263 3 O -10.292310 15.888382 4 O -10.238599 15.880971 5 O -10.238017 15.892085 6 O -10.186435 15.889786 7 O -10.186412 15.884731 8 O -10.180363 15.882763 9 O -10.180186 15.889177 10 O -10.169362 15.876089 11 O -10.168859 15.885790 12 O -1.107125 2.296509 13 O -1.013173 2.785701 14 O -0.829084 1.400510 15 O -0.765898 1.721633 16 O -0.733690 1.473761 17 O -0.728675 1.513920 18 O -0.643769 1.895178 19 O -0.614510 1.756403 20 O -0.603976 1.457280 21 O -0.584675 1.408520 22 O -0.532357 1.336067 23 O -0.511507 1.178770 24 O -0.494175 0.996074 25 O -0.470196 1.352483 26 O -0.446704 1.573936 27 O -0.443555 1.142217 28 O -0.441062 1.574492 29 O -0.405576 1.357474 30 O -0.397902 1.212947 31 O -0.389630 1.719079 32 O -0.384144 1.292314 33 O -0.373262 1.574617 34 O -0.355250 2.367373 35 O -0.348812 1.413686 36 O -0.328576 1.796840 37 O -0.319424 1.469870 38 O -0.317079 1.391342 39 O -0.286252 1.368571 40 O -0.198000 1.279610 41 O -0.185601 1.798684 42 V -0.006976 1.479623 43 V 0.010181 1.673664 44 V 0.083769 0.939869 45 V 0.112318 0.984332 46 V 0.119120 1.771735 47 V 0.122466 1.841664 48 V 0.123158 1.000099 49 V 0.135169 1.073541 50 V 0.144246 1.535751 51 V 0.145263 1.041255 52 V 0.163925 1.653019 53 V 0.171448 1.388956 54 V 0.177644 1.367546 55 V 0.192704 1.270968 56 V 0.197720 2.353037 57 V 0.203004 1.219677 58 V 0.228814 1.314949 59 V 0.236115 1.143403 60 V 0.242695 1.411907 61 V 0.249130 1.439856 62 V 0.304401 1.683434 63 V 0.313614 1.479600 64 V 0.326622 1.752514 65 V 0.370111 2.525416 66 V 0.432155 1.929601 67 V 0.473978 1.814193 68 V 0.477943 1.842595 69 V 0.491399 1.615897 70 V 0.508272 2.036054 71 V 0.523157 2.095913 72 V 0.546506 2.522736 73 V 0.547872 1.755669 74 V 0.548669 2.108023 75 V 0.568897 2.371413 76 V 0.579354 2.171801 77 V 0.607446 2.323649 78 V 0.613359 1.951015 79 V 0.618222 1.942366 80 V 0.636317 2.359069 81 V 0.663102 2.521632 82 V 0.678638 2.532028 83 V 0.712839 2.399734 84 V 0.722949 2.418596 85 V 0.740950 2.512553 86 V 0.751916 2.579598 87 V 0.775339 2.173985 88 V 0.795756 2.393429 89 V 0.798762 2.614821 90 V 0.810662 2.533632 91 V 0.828479 2.500893 92 V 0.841993 2.285383 93 V 0.854436 2.766169 94 V 0.864519 2.706300 95 V 0.880619 2.597233 96 V 0.884471 2.488913 97 V 0.885196 2.711209 98 V 0.887091 2.867986 99 V 0.898057 2.577374 100 V 0.913801 2.700589 101 V 0.937174 2.656081 102 V 0.940278 2.589278 103 V 0.951221 2.714827 104 V 1.007968 2.256234 105 V 1.014398 2.335454 106 V 1.022973 2.836241 107 V 1.027191 2.465826 108 V 1.092045 3.076256 109 V 1.099175 2.655365 110 V 1.114142 2.822295 111 V 1.149189 2.615961 112 V 1.151809 2.999927 113 V 1.189378 2.470828 114 V 1.204063 2.547915 115 V 1.251298 2.394837 116 V 1.264444 2.522741 117 V 1.367270 2.620182 118 V 1.370432 2.851947 119 V 1.398344 2.557561 120 V 1.427157 2.655786 121 V 1.432168 2.569784 122 V 1.438607 2.643346 123 V 1.475732 2.604468 124 V 1.492054 2.727513 125 V 1.526436 2.731790 126 V 1.585307 2.729159 127 V 1.639972 2.848225 128 V 1.661073 2.867751 129 V 1.720400 2.847922 130 V 1.723417 2.955687 131 V 1.758448 2.889986 132 V 1.770896 3.084122 133 V 1.794201 3.089679 134 V 1.859996 3.080300 135 V 1.877739 3.223168 136 V 1.885290 3.368956 137 V 1.908434 3.243743 138 V 1.935589 3.247647 139 V 1.958243 3.420402 140 V 1.976491 3.549539 141 V 1.978280 3.713316 142 V 1.981006 3.536549 143 V 2.000548 3.502650 144 V 2.019345 3.666130 145 V 2.041528 3.521299 146 V 2.088854 3.490860 147 V 2.120259 3.689687 148 V 2.140780 3.517668 149 V 2.160264 3.640902 150 V 2.230028 3.505797 151 V 2.254890 3.549559 152 V 2.262094 3.557703 153 V 2.279787 3.600078 154 V 2.291937 3.680197 155 V 2.309522 3.817469 156 V 2.318515 3.601863 157 V 2.371179 3.779063 158 V 2.401492 3.844873 159 V 2.434364 3.875188 160 V 2.448045 3.771081 161 V 2.451423 3.854446 162 V 2.484060 3.927442 163 V 2.522273 3.909368 164 V 2.545402 4.007239 165 V 2.598869 4.362493 166 V 2.627360 4.427673 167 V 2.645162 4.262088 168 V 2.675716 4.223321 169 V 2.692961 4.304416 170 V 2.694418 4.369134 171 V 2.736161 4.291609 172 V 2.765833 4.302920 173 V 2.803847 4.577470 174 V 2.866822 4.485872 175 V 2.879868 4.651796 176 V 2.944551 4.768069 177 V 3.105787 4.916534 178 V 3.131139 4.838644 179 V 4.006179 10.862384 180 V 4.105672 10.794413 181 V 4.127679 10.147676 182 V 4.252013 10.394788 183 V 4.268110 10.249955 184 V 4.362041 10.479330 185 V 4.370215 10.258817 186 V 4.448550 10.340453 187 V 4.489379 10.367803 188 V 4.649641 10.705345 189 V 4.874502 11.552500 Total kinetic energy from orbitals= 4.958562882800D+02 1|1| IMPERIAL COLLEGE-CHWS-266|FTS|RB3LYP|6-31G(d)|C9H12O2|XLT15|06-Fe b-2018|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectiv ity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1 |C,-0.7295139754,-0.7790770899,1.4406356409|C,-1.1761957532,-1.3645770 037,0.1165523255|C,-1.1759077753,1.3644741098,0.1162998174|C,-0.729532 8573,0.7790811979,1.4405618071|H,-1.4189969857,-1.141861364,2.21559957 5|H,0.2533878133,-1.1834782517,1.7062987422|H,-1.4192416121,1.14192686 88,2.215289692|H,0.2532887309,1.1835210698,1.7064369088|C,-2.118414937 9,-0.7038985423,-0.6570112057|H,-2.6840101822,-1.2444302618,-1.4135330 691|C,-2.1183533928,0.7038574839,-0.6571004441|H,-2.6838964587,1.24435 1901,-1.4136833268|H,-1.0735951842,2.4446421636,0.0222675105|H,-1.0738 827724,-2.4447434157,0.0225235156|C,0.7396933837,0.6946260751,-0.99814 558|H,0.4598816888,1.3444768126,-1.8105043248|C,0.739851712,-0.6945911 371,-0.9981780134|H,0.4597775113,-1.3446092167,-1.8102947666|O,1.82316 63945,-1.1479344192,-0.2491467325|O,1.8230983136,1.1480547145,-0.24918 81245|C,2.4318712508,0.0001007353,0.3346331271|H,3.5084924657,0.000114 2705,0.1190112599|H,2.2650326227,0.0000962994,1.4205506656||Version=EM 64W-G09RevD.01|State=1-A|HF=-500.488669|RMSD=9.275e-009|RMSF=1.490e-00 5|Dipole=0.1114323,-0.0000998,-0.1023615|Quadrupole=-1.0450924,-1.3285 622,2.3736546,-0.0000413,2.0471069,0.0003043|PG=C01 [X(C9H12O2)]||@ I LOVE THOSE WHO LONG FOR THE IMPOSSIBLE. -- GOETHE Job cpu time: 0 days 0 hours 19 minutes 19.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 14:37:34 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\exo\xlt15exots_dpt2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.7295139754,-0.7790770899,1.4406356409 C,0,-1.1761957532,-1.3645770037,0.1165523255 C,0,-1.1759077753,1.3644741098,0.1162998174 C,0,-0.7295328573,0.7790811979,1.4405618071 H,0,-1.4189969857,-1.141861364,2.215599575 H,0,0.2533878133,-1.1834782517,1.7062987422 H,0,-1.4192416121,1.1419268688,2.215289692 H,0,0.2532887309,1.1835210698,1.7064369088 C,0,-2.1184149379,-0.7038985423,-0.6570112057 H,0,-2.6840101822,-1.2444302618,-1.4135330691 C,0,-2.1183533928,0.7038574839,-0.6571004441 H,0,-2.6838964587,1.244351901,-1.4136833268 H,0,-1.0735951842,2.4446421636,0.0222675105 H,0,-1.0738827724,-2.4447434157,0.0225235156 C,0,0.7396933837,0.6946260751,-0.99814558 H,0,0.4598816888,1.3444768126,-1.8105043248 C,0,0.739851712,-0.6945911371,-0.9981780134 H,0,0.4597775113,-1.3446092167,-1.8102947666 O,0,1.8231663945,-1.1479344192,-0.2491467325 O,0,1.8230983136,1.1480547145,-0.2491881245 C,0,2.4318712508,0.0001007353,0.3346331271 H,0,3.5084924657,0.0001142705,0.1190112599 H,0,2.2650326227,0.0000962994,1.4205506656 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5151 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5582 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0989 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.0955 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.3866 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.0891 calculate D2E/DX2 analytically ! ! R7 R(2,17) 2.3158 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5151 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.3866 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.0891 calculate D2E/DX2 analytically ! ! R11 R(3,15) 2.3152 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.0989 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.0955 calculate D2E/DX2 analytically ! ! R14 R(6,23) 2.3514 calculate D2E/DX2 analytically ! ! R15 R(8,23) 2.3515 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.0883 calculate D2E/DX2 analytically ! ! R17 R(9,11) 1.4078 calculate D2E/DX2 analytically ! ! R18 R(11,12) 1.0883 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.0773 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.3892 calculate D2E/DX2 analytically ! ! R21 R(15,20) 1.3929 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.0773 calculate D2E/DX2 analytically ! ! R23 R(17,19) 1.3929 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.4245 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.4245 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.098 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.0987 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 112.7305 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 107.6831 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 109.4984 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 109.2786 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 111.6636 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 105.667 calculate D2E/DX2 analytically ! ! A7 A(1,2,9) 120.2486 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 115.5336 calculate D2E/DX2 analytically ! ! A9 A(1,2,17) 93.7235 calculate D2E/DX2 analytically ! ! A10 A(9,2,14) 119.2255 calculate D2E/DX2 analytically ! ! A11 A(9,2,17) 98.9649 calculate D2E/DX2 analytically ! ! A12 A(14,2,17) 99.6518 calculate D2E/DX2 analytically ! ! A13 A(4,3,11) 120.2422 calculate D2E/DX2 analytically ! ! A14 A(4,3,13) 115.5308 calculate D2E/DX2 analytically ! ! A15 A(4,3,15) 93.7368 calculate D2E/DX2 analytically ! ! A16 A(11,3,13) 119.2233 calculate D2E/DX2 analytically ! ! A17 A(11,3,15) 98.9768 calculate D2E/DX2 analytically ! ! A18 A(13,3,15) 99.6523 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 112.7314 calculate D2E/DX2 analytically ! ! A20 A(1,4,7) 109.2789 calculate D2E/DX2 analytically ! ! A21 A(1,4,8) 111.6631 calculate D2E/DX2 analytically ! ! A22 A(3,4,7) 107.6807 calculate D2E/DX2 analytically ! ! A23 A(3,4,8) 109.4986 calculate D2E/DX2 analytically ! ! A24 A(7,4,8) 105.6685 calculate D2E/DX2 analytically ! ! A25 A(1,6,23) 123.5229 calculate D2E/DX2 analytically ! ! A26 A(4,8,23) 123.5188 calculate D2E/DX2 analytically ! ! A27 A(2,9,10) 120.2851 calculate D2E/DX2 analytically ! ! A28 A(2,9,11) 118.4556 calculate D2E/DX2 analytically ! ! A29 A(10,9,11) 119.7789 calculate D2E/DX2 analytically ! ! A30 A(3,11,9) 118.4512 calculate D2E/DX2 analytically ! ! A31 A(3,11,12) 120.2871 calculate D2E/DX2 analytically ! ! A32 A(9,11,12) 119.7795 calculate D2E/DX2 analytically ! ! A33 A(3,15,16) 88.4841 calculate D2E/DX2 analytically ! ! A34 A(3,15,17) 106.8238 calculate D2E/DX2 analytically ! ! A35 A(3,15,20) 106.8901 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 127.1027 calculate D2E/DX2 analytically ! ! A37 A(16,15,20) 114.2747 calculate D2E/DX2 analytically ! ! A38 A(17,15,20) 108.9923 calculate D2E/DX2 analytically ! ! A39 A(2,17,15) 106.8107 calculate D2E/DX2 analytically ! ! A40 A(2,17,18) 88.4645 calculate D2E/DX2 analytically ! ! A41 A(2,17,19) 106.8869 calculate D2E/DX2 analytically ! ! A42 A(15,17,18) 127.1127 calculate D2E/DX2 analytically ! ! A43 A(15,17,19) 108.9987 calculate D2E/DX2 analytically ! ! A44 A(18,17,19) 114.281 calculate D2E/DX2 analytically ! ! A45 A(17,19,21) 106.8824 calculate D2E/DX2 analytically ! ! A46 A(15,20,21) 106.8836 calculate D2E/DX2 analytically ! ! A47 A(19,21,20) 107.3902 calculate D2E/DX2 analytically ! ! A48 A(19,21,22) 109.7864 calculate D2E/DX2 analytically ! ! A49 A(19,21,23) 109.8866 calculate D2E/DX2 analytically ! ! A50 A(20,21,22) 109.7879 calculate D2E/DX2 analytically ! ! A51 A(20,21,23) 109.8885 calculate D2E/DX2 analytically ! ! A52 A(22,21,23) 110.0597 calculate D2E/DX2 analytically ! ! A53 A(6,23,8) 60.4382 calculate D2E/DX2 analytically ! ! A54 A(6,23,21) 104.4791 calculate D2E/DX2 analytically ! ! A55 A(8,23,21) 104.4825 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) -32.6096 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 172.5743 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 70.0244 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) 88.0062 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) -66.8099 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) -169.3598 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,9) -157.5645 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,14) 47.6194 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,17) -54.9305 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) -0.0141 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,7) 119.6816 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,8) -123.7803 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -119.7121 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,7) -0.0164 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,8) 116.5218 calculate D2E/DX2 analytically ! ! D16 D(6,1,4,3) 123.7515 calculate D2E/DX2 analytically ! ! D17 D(6,1,4,7) -116.5528 calculate D2E/DX2 analytically ! ! D18 D(6,1,4,8) -0.0146 calculate D2E/DX2 analytically ! ! D19 D(2,1,6,23) 101.4643 calculate D2E/DX2 analytically ! ! D20 D(4,1,6,23) -24.1063 calculate D2E/DX2 analytically ! ! D21 D(5,1,6,23) -142.8157 calculate D2E/DX2 analytically ! ! D22 D(1,2,9,10) -159.4772 calculate D2E/DX2 analytically ! ! D23 D(1,2,9,11) 34.4311 calculate D2E/DX2 analytically ! ! D24 D(14,2,9,10) -5.5792 calculate D2E/DX2 analytically ! ! D25 D(14,2,9,11) -171.671 calculate D2E/DX2 analytically ! ! D26 D(17,2,9,10) 100.8453 calculate D2E/DX2 analytically ! ! D27 D(17,2,9,11) -65.2465 calculate D2E/DX2 analytically ! ! D28 D(1,2,17,15) -64.9002 calculate D2E/DX2 analytically ! ! D29 D(1,2,17,18) 166.6046 calculate D2E/DX2 analytically ! ! D30 D(1,2,17,19) 51.6589 calculate D2E/DX2 analytically ! ! D31 D(9,2,17,15) 56.5212 calculate D2E/DX2 analytically ! ! D32 D(9,2,17,18) -71.974 calculate D2E/DX2 analytically ! ! D33 D(9,2,17,19) 173.0803 calculate D2E/DX2 analytically ! ! D34 D(14,2,17,15) 178.406 calculate D2E/DX2 analytically ! ! D35 D(14,2,17,18) 49.9108 calculate D2E/DX2 analytically ! ! D36 D(14,2,17,19) -65.035 calculate D2E/DX2 analytically ! ! D37 D(11,3,4,1) 32.6357 calculate D2E/DX2 analytically ! ! D38 D(11,3,4,7) -87.9794 calculate D2E/DX2 analytically ! ! D39 D(11,3,4,8) 157.5907 calculate D2E/DX2 analytically ! ! D40 D(13,3,4,1) -172.5757 calculate D2E/DX2 analytically ! ! D41 D(13,3,4,7) 66.8092 calculate D2E/DX2 analytically ! ! D42 D(13,3,4,8) -47.6207 calculate D2E/DX2 analytically ! ! D43 D(15,3,4,1) -70.0191 calculate D2E/DX2 analytically ! ! D44 D(15,3,4,7) 169.3658 calculate D2E/DX2 analytically ! ! D45 D(15,3,4,8) 54.9359 calculate D2E/DX2 analytically ! ! D46 D(4,3,11,9) -34.4495 calculate D2E/DX2 analytically ! ! D47 D(4,3,11,12) 159.4669 calculate D2E/DX2 analytically ! ! D48 D(13,3,11,9) 171.6813 calculate D2E/DX2 analytically ! ! D49 D(13,3,11,12) 5.5976 calculate D2E/DX2 analytically ! ! D50 D(15,3,11,9) 65.2495 calculate D2E/DX2 analytically ! ! D51 D(15,3,11,12) -100.8341 calculate D2E/DX2 analytically ! ! D52 D(4,3,15,16) -166.6097 calculate D2E/DX2 analytically ! ! D53 D(4,3,15,17) 64.8959 calculate D2E/DX2 analytically ! ! D54 D(4,3,15,20) -51.6639 calculate D2E/DX2 analytically ! ! D55 D(11,3,15,16) 71.9705 calculate D2E/DX2 analytically ! ! D56 D(11,3,15,17) -56.524 calculate D2E/DX2 analytically ! ! D57 D(11,3,15,20) -173.0838 calculate D2E/DX2 analytically ! ! D58 D(13,3,15,16) -49.9157 calculate D2E/DX2 analytically ! ! D59 D(13,3,15,17) -178.4102 calculate D2E/DX2 analytically ! ! D60 D(13,3,15,20) 65.0301 calculate D2E/DX2 analytically ! ! D61 D(1,4,8,23) 24.1284 calculate D2E/DX2 analytically ! ! D62 D(3,4,8,23) -101.4431 calculate D2E/DX2 analytically ! ! D63 D(7,4,8,23) 142.8388 calculate D2E/DX2 analytically ! ! D64 D(1,6,23,8) 26.065 calculate D2E/DX2 analytically ! ! D65 D(1,6,23,21) -72.5895 calculate D2E/DX2 analytically ! ! D66 D(4,8,23,6) -26.0748 calculate D2E/DX2 analytically ! ! D67 D(4,8,23,21) 72.5739 calculate D2E/DX2 analytically ! ! D68 D(2,9,11,3) 0.0079 calculate D2E/DX2 analytically ! ! D69 D(2,9,11,12) 166.164 calculate D2E/DX2 analytically ! ! D70 D(10,9,11,3) -166.1561 calculate D2E/DX2 analytically ! ! D71 D(10,9,11,12) 0.0 calculate D2E/DX2 analytically ! ! D72 D(3,15,17,2) 0.0007 calculate D2E/DX2 analytically ! ! D73 D(3,15,17,18) 101.1576 calculate D2E/DX2 analytically ! ! D74 D(3,15,17,19) -115.147 calculate D2E/DX2 analytically ! ! D75 D(16,15,17,2) -101.1887 calculate D2E/DX2 analytically ! ! D76 D(16,15,17,18) -0.0318 calculate D2E/DX2 analytically ! ! D77 D(16,15,17,19) 143.6636 calculate D2E/DX2 analytically ! ! D78 D(20,15,17,2) 115.1559 calculate D2E/DX2 analytically ! ! D79 D(20,15,17,18) -143.6872 calculate D2E/DX2 analytically ! ! D80 D(20,15,17,19) 0.0082 calculate D2E/DX2 analytically ! ! D81 D(3,15,20,21) 109.4632 calculate D2E/DX2 analytically ! ! D82 D(16,15,20,21) -154.417 calculate D2E/DX2 analytically ! ! D83 D(17,15,20,21) -5.6492 calculate D2E/DX2 analytically ! ! D84 D(2,17,19,21) -109.4624 calculate D2E/DX2 analytically ! ! D85 D(15,17,19,21) 5.6361 calculate D2E/DX2 analytically ! ! D86 D(18,17,19,21) 154.4397 calculate D2E/DX2 analytically ! ! D87 D(17,19,21,20) -9.0316 calculate D2E/DX2 analytically ! ! D88 D(17,19,21,22) -128.3515 calculate D2E/DX2 analytically ! ! D89 D(17,19,21,23) 110.4658 calculate D2E/DX2 analytically ! ! D90 D(15,20,21,19) 9.0366 calculate D2E/DX2 analytically ! ! D91 D(15,20,21,22) 128.3555 calculate D2E/DX2 analytically ! ! D92 D(15,20,21,23) -110.4595 calculate D2E/DX2 analytically ! ! D93 D(19,21,23,6) -27.6598 calculate D2E/DX2 analytically ! ! D94 D(19,21,23,8) -90.3004 calculate D2E/DX2 analytically ! ! D95 D(20,21,23,6) 90.3 calculate D2E/DX2 analytically ! ! D96 D(20,21,23,8) 27.6594 calculate D2E/DX2 analytically ! ! D97 D(22,21,23,6) -148.6783 calculate D2E/DX2 analytically ! ! D98 D(22,21,23,8) 148.6811 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.729514 -0.779077 1.440636 2 6 0 -1.176196 -1.364577 0.116552 3 6 0 -1.175908 1.364474 0.116300 4 6 0 -0.729533 0.779081 1.440562 5 1 0 -1.418997 -1.141861 2.215600 6 1 0 0.253388 -1.183478 1.706299 7 1 0 -1.419242 1.141927 2.215290 8 1 0 0.253289 1.183521 1.706437 9 6 0 -2.118415 -0.703899 -0.657011 10 1 0 -2.684010 -1.244430 -1.413533 11 6 0 -2.118353 0.703857 -0.657100 12 1 0 -2.683896 1.244352 -1.413683 13 1 0 -1.073595 2.444642 0.022268 14 1 0 -1.073883 -2.444743 0.022524 15 6 0 0.739693 0.694626 -0.998146 16 1 0 0.459882 1.344477 -1.810504 17 6 0 0.739852 -0.694591 -0.998178 18 1 0 0.459778 -1.344609 -1.810295 19 8 0 1.823166 -1.147934 -0.249147 20 8 0 1.823098 1.148055 -0.249188 21 6 0 2.431871 0.000101 0.334633 22 1 0 3.508492 0.000114 0.119011 23 1 0 2.265033 0.000096 1.420551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515101 0.000000 3 C 2.558895 2.729051 0.000000 4 C 1.558158 2.558863 1.515125 0.000000 5 H 1.098894 2.124748 3.278394 2.183132 0.000000 6 H 1.095542 2.145647 3.326115 2.210970 1.748711 7 H 2.183133 3.278160 2.124735 1.098890 2.283788 8 H 2.210960 3.326254 2.145666 1.095536 2.909156 9 C 2.516907 1.386605 2.400936 2.920280 2.988794 10 H 3.490399 2.151535 3.379518 4.007548 3.844656 11 C 2.920354 2.400962 1.386638 2.516877 3.485424 12 H 4.007619 3.379540 2.151583 3.490377 4.523901 13 H 3.538718 3.811767 1.089070 2.214505 4.218177 14 H 2.214515 1.089068 3.811737 3.538708 2.574138 15 C 3.205936 3.025475 2.315213 2.848342 4.284949 16 H 4.061287 3.705303 2.527604 3.507679 5.091324 17 C 2.848506 2.315760 3.025218 3.205971 3.897313 18 H 3.507533 2.527755 3.704911 4.061107 4.447328 19 O 3.083439 3.029330 3.929401 3.617289 4.072669 20 O 3.617343 3.929739 3.028936 3.083395 4.672267 21 C 3.438709 3.863684 3.863322 3.438657 4.435234 22 H 4.507164 4.879415 4.879046 4.507121 5.475394 23 H 3.094321 3.924895 3.924623 3.094292 3.938051 6 7 8 9 10 6 H 0.000000 7 H 2.909342 0.000000 8 H 2.366999 1.748719 0.000000 9 C 3.382407 3.485115 3.843594 0.000000 10 H 4.285484 4.523571 4.925128 1.088300 0.000000 11 C 3.843546 2.988526 3.382465 1.407756 2.165175 12 H 4.925067 3.844384 4.285546 2.165179 2.488782 13 H 4.214274 2.574079 2.487463 3.386204 4.273665 14 H 2.487476 4.218021 4.214410 2.140877 2.468911 15 C 3.328331 3.897082 2.791124 3.200160 3.956543 16 H 4.336024 4.447375 3.526679 3.489126 4.091953 17 C 2.791031 4.284957 3.328512 2.878571 3.492517 18 H 3.526328 5.091061 4.336068 2.896144 3.170309 19 O 2.507835 4.672272 3.424107 3.987428 4.656152 20 O 3.424028 4.072647 2.507993 4.373966 5.233900 21 C 2.833393 4.435280 2.833470 4.709998 5.547719 22 H 3.809997 5.475462 3.810082 5.723629 6.499590 23 H 2.351428 3.938180 2.351455 4.901682 5.837285 11 12 13 14 15 11 C 0.000000 12 H 1.088297 0.000000 13 H 2.140886 2.468952 0.000000 14 H 3.386221 4.273670 4.889386 0.000000 15 C 2.878338 3.492254 2.718789 3.766492 0.000000 16 H 2.896210 3.170305 2.630773 4.480024 1.077278 17 C 3.200208 3.956538 3.766256 2.719283 1.389217 18 H 3.488959 4.091785 4.479726 2.630899 2.212786 19 O 4.373916 5.233813 4.622932 3.185657 2.264938 20 O 3.987323 4.655999 3.185225 4.623259 1.392947 21 C 4.709921 5.547599 4.285050 4.285439 2.263212 22 H 5.723548 6.499458 5.194286 5.194690 3.065393 23 H 4.901631 5.837204 4.367772 4.368075 2.942639 16 17 18 19 20 16 H 0.000000 17 C 2.212703 0.000000 18 H 2.689086 1.077264 0.000000 19 O 3.241681 1.392889 2.081993 0.000000 20 O 2.081982 2.264896 3.241770 2.295989 0.000000 21 C 3.209004 2.263164 3.209068 1.424537 1.424517 22 H 3.850243 3.065306 3.850346 2.072168 2.072171 23 H 3.937721 2.942621 3.937708 2.073912 2.073919 21 22 23 21 C 0.000000 22 H 1.098001 0.000000 23 H 1.098659 1.800055 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.792636 -0.779379 1.416562 2 6 0 -1.194218 -1.364537 0.077960 3 6 0 -1.193760 1.364514 0.078367 4 6 0 -0.792560 0.778779 1.416858 5 1 0 -1.508011 -1.142300 2.167625 6 1 0 0.180673 -1.183909 1.715290 7 1 0 -1.508110 1.141488 2.167851 8 1 0 0.180709 1.183090 1.715988 9 6 0 -2.109637 -0.703612 -0.726937 10 1 0 -2.649298 -1.243928 -1.502323 11 6 0 -2.109490 0.704144 -0.726689 12 1 0 -2.649032 1.244854 -1.501877 13 1 0 -1.088255 2.444698 -0.011886 14 1 0 -1.088840 -2.444688 -0.012804 15 6 0 0.758474 0.694801 -0.970670 16 1 0 0.506395 1.344862 -1.791891 17 6 0 0.758551 -0.694416 -0.971028 18 1 0 0.506125 -1.344224 -1.792326 19 8 0 1.815829 -1.148009 -0.185818 20 8 0 1.815898 1.147980 -0.185315 21 6 0 2.404465 -0.000152 0.418531 22 1 0 3.487776 -0.000160 0.239524 23 1 0 2.200917 -0.000402 1.498170 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100529 1.0126937 0.9486279 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.497864994070 -1.472813239549 2.676913379737 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -1.497864994070 -1.472813239549 2.676913379737 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -1.497864994070 -1.472813239549 2.676913379737 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.497864994070 -1.472813239549 2.676913379737 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.256744027317 -2.578600520954 0.147322787954 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -2.256744027317 -2.578600520954 0.147322787954 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -2.256744027317 -2.578600520954 0.147322787954 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.256744027317 -2.578600520954 0.147322787954 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.255879515020 2.578558607062 0.148092549210 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 -2.255879515020 2.578558607062 0.148092549210 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 -2.255879515020 2.578558607062 0.148092549210 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.255879515020 2.578558607062 0.148092549210 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.497722098438 1.471679142769 2.677473976106 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 -1.497722098438 1.471679142769 2.677473976106 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 -1.497722098438 1.471679142769 2.677473976106 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.497722098438 1.471679142769 2.677473976106 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -2.849727345275 -2.158634393446 4.096216880179 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -2.849727345275 -2.158634393446 4.096216880179 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 0.341422169138 -2.237263731509 3.241428244830 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 0.341422169138 -2.237263731509 3.241428244830 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -2.849914729654 2.157099951249 4.096643776325 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 -2.849914729654 2.157099951249 4.096643776325 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 0.341490250319 2.235716559132 3.242748116728 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 0.341490250319 2.235716559132 3.242748116728 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 -3.986636774517 -1.329634760387 -1.373712250095 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 26 SP 3 bf 70 - 73 -3.986636774517 -1.329634760387 -1.373712250095 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 27 SP 1 bf 74 - 77 -3.986636774517 -1.329634760387 -1.373712250095 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 -3.986636774517 -1.329634760387 -1.373712250095 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 -5.006447869618 -2.350682539181 -2.838979564682 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 -5.006447869618 -2.350682539181 -2.838979564682 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 31 S 6 bf 86 - 86 -3.986357773421 1.330638543000 -1.373243284862 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 32 SP 3 bf 87 - 90 -3.986357773421 1.330638543000 -1.373243284862 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 33 SP 1 bf 91 - 94 -3.986357773421 1.330638543000 -1.373243284862 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 34 D 1 bf 95 - 100 -3.986357773421 1.330638543000 -1.373243284862 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -5.005945814823 2.352434063972 -2.838135983651 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 -5.005945814823 2.352434063972 -2.838135983651 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -2.056504553731 4.619809316222 -0.022461408400 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 -2.056504553731 4.619809316222 -0.022461408400 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -2.057609560258 -4.619790186348 -0.024196801443 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 -2.057609560258 -4.619790186348 -0.024196801443 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 1.433307653014 1.312983562793 -1.834301247966 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 1.433307653014 1.312983562793 -1.834301247966 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 1.433307653014 1.312983562793 -1.834301247966 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 1.433307653014 1.312983562793 -1.834301247966 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 0.956948056719 2.541421234371 -3.386184189721 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 46 S 1 bf 123 - 123 0.956948056719 2.541421234371 -3.386184189721 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 47 S 6 bf 124 - 124 1.433453774773 -1.312256433872 -1.834977581234 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 48 SP 3 bf 125 - 128 1.433453774773 -1.312256433872 -1.834977581234 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 49 SP 1 bf 129 - 132 1.433453774773 -1.312256433872 -1.834977581234 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 50 D 1 bf 133 - 138 1.433453774773 -1.312256433872 -1.834977581234 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 0.956437886993 -2.540214836000 -3.387005308936 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 0.956437886993 -2.540214836000 -3.387005308936 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 3.431419595905 -2.169422441743 -0.351144667447 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 3.431419595905 -2.169422441743 -0.351144667447 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 3.431419595905 -2.169422441743 -0.351144667447 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 3.431419595905 -2.169422441743 -0.351144667447 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.431549806663 2.169368121406 -0.350193889732 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 3.431549806663 2.169368121406 -0.350193889732 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 3.431549806663 2.169368121406 -0.350193889732 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.431549806663 2.169368121406 -0.350193889732 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 4.543781140883 -0.000287999968 0.790909710559 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 4.543781140883 -0.000287999968 0.790909710559 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 4.543781140883 -0.000287999968 0.790909710559 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 4.543781140883 -0.000287999968 0.790909710559 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 6.590942009395 -0.000302713524 0.452635111846 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 6.590942009395 -0.000302713524 0.452635111846 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 4.159129964929 -0.000759567615 2.831131347903 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 4.159129964929 -0.000759567615 2.831131347903 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5226149686 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\exo\xlt15exots_dpt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668965 A.U. after 2 cycles NFock= 2 Conv=0.83D-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. 58 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.07D-10 3.72D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.75D-13 1.00D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.31D-16 3.28D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 408 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 -- -19.17684 -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 -0.44356 -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 0.43215 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 1.58531 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 2.01934 2.04153 2.08885 Alpha virt. eigenvalues -- 2.12026 2.14078 2.16026 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 2.44804 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 -- 2.76583 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 4.37022 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 -- -19.17684 -19.17682 -10.29231 -10.23860 -10.23802 1 1 C 1S 0.00000 -0.00001 -0.00002 -0.00010 0.00014 2 2S -0.00001 -0.00006 -0.00005 -0.00012 0.00029 3 2PX 0.00002 -0.00002 -0.00006 -0.00013 0.00015 4 2PY 0.00000 -0.00001 -0.00004 -0.00004 -0.00001 5 2PZ -0.00003 0.00000 0.00000 0.00020 -0.00027 6 3S -0.00007 0.00049 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0.00003 183 4XY -0.00004 0.00093 -0.00007 0.00225 0.00135 184 4XZ -0.00001 0.00019 -0.00001 0.00099 -0.00001 185 4YZ -0.00005 0.00114 0.00132 0.00250 -0.00012 186 22 H 1S 0.00000 -0.00005 -0.00023 -0.00003 0.00003 187 2S 0.00006 -0.00107 -0.00553 -0.00102 0.00091 188 23 H 1S 0.00000 -0.00004 0.00002 -0.00003 -0.00026 189 2S 0.00005 -0.00073 0.00089 -0.00091 -0.00755 161 162 163 164 165 161 3S 0.75619 162 3PX 0.00000 0.26574 163 3PY 0.00000 0.00000 0.26978 164 3PZ 0.00000 0.00000 0.00000 0.30858 165 4XX -0.00294 0.00000 0.00000 0.00000 0.00104 166 4YY -0.01283 0.00000 0.00000 0.00000 -0.00011 167 4ZZ -0.00452 0.00000 0.00000 0.00000 0.00001 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00084 -0.00032 -0.00300 -0.00029 0.00000 172 2S -0.01440 0.00325 0.02933 0.00286 -0.00010 173 2PX 0.00278 -0.00392 0.01404 0.00122 -0.00008 174 2PY 0.00788 0.00864 0.01972 0.01195 -0.00038 175 2PZ 0.00307 0.00159 0.01542 -0.00395 -0.00003 176 3S -0.06226 0.00174 0.02200 -0.00042 0.00031 177 3PX -0.00434 0.00062 0.00669 0.00232 -0.00032 178 3PY -0.00312 0.00457 -0.00009 0.00759 -0.00014 179 3PZ -0.00503 0.00430 0.00681 0.00839 -0.00005 180 4XX -0.00146 -0.00113 0.00042 0.00137 0.00003 181 4YY 0.00617 0.00172 -0.00079 0.00233 -0.00010 182 4ZZ -0.00165 0.00131 0.00022 -0.00138 -0.00003 183 4XY 0.00069 0.00056 0.00092 0.00087 0.00000 184 4XZ 0.00007 0.00004 0.00063 0.00003 0.00000 185 4YZ 0.00087 0.00085 0.00103 0.00060 -0.00006 186 22 H 1S -0.00164 -0.00522 -0.00040 0.00076 0.00010 187 2S -0.00219 -0.02178 -0.00266 0.00433 0.00072 188 23 H 1S -0.00186 0.00063 -0.00064 -0.00614 -0.00001 189 2S -0.00584 0.00420 -0.00313 -0.03000 -0.00022 166 167 168 169 170 166 4YY 0.00294 167 4ZZ -0.00008 0.00079 168 4XY 0.00000 0.00000 0.00161 169 4XZ 0.00000 0.00000 0.00000 0.00045 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00151 171 21 C 1S -0.00016 0.00000 -0.00006 -0.00001 -0.00007 172 2S 0.00280 -0.00007 0.00072 0.00011 0.00087 173 2PX 0.00181 0.00001 0.00006 0.00003 0.00054 174 2PY 0.00191 -0.00017 0.00037 0.00010 0.00074 175 2PZ 0.00188 -0.00009 0.00043 0.00001 0.00002 176 3S 0.00289 0.00029 0.00025 0.00002 0.00030 177 3PX 0.00087 0.00001 0.00017 0.00007 0.00012 178 3PY 0.00032 0.00018 0.00004 -0.00001 0.00005 179 3PZ 0.00092 -0.00026 0.00013 0.00005 0.00021 180 4XX -0.00001 -0.00004 0.00000 0.00000 0.00000 181 4YY -0.00006 -0.00008 0.00009 -0.00005 0.00010 182 4ZZ 0.00002 0.00003 0.00000 0.00000 0.00000 183 4XY 0.00014 -0.00005 0.00000 0.00000 0.00010 184 4XZ 0.00015 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00018 0.00000 0.00007 0.00000 0.00000 186 22 H 1S 0.00000 -0.00001 0.00003 0.00001 0.00000 187 2S -0.00028 -0.00023 -0.00009 0.00002 0.00001 188 23 H 1S 0.00000 0.00009 0.00000 0.00001 0.00003 189 2S -0.00014 0.00078 0.00002 0.00003 -0.00016 171 172 173 174 175 171 21 C 1S 2.04980 172 2S -0.01427 0.34292 173 2PX 0.00000 0.00000 0.42798 174 2PY 0.00000 0.00000 0.00000 0.29266 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.42493 176 3S -0.02762 0.21130 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.08852 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.04043 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.08274 180 4XX -0.00141 0.00019 0.00000 0.00000 0.00000 181 4YY -0.00104 -0.00728 0.00000 0.00000 0.00000 182 4ZZ -0.00140 -0.00030 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00189 0.03334 0.09738 0.00000 0.00388 187 2S -0.00112 0.01681 0.05687 0.00000 0.00316 188 23 H 1S -0.00189 0.03298 0.00485 0.00000 0.09575 189 2S -0.00105 0.01600 0.00407 0.00000 0.05687 176 177 178 179 180 176 3S 0.23350 177 3PX 0.00000 0.06205 178 3PY 0.00000 0.00000 0.02607 179 3PZ 0.00000 0.00000 0.00000 0.06494 180 4XX 0.00151 0.00000 0.00000 0.00000 0.00335 181 4YY -0.00812 0.00000 0.00000 0.00000 -0.00041 182 4ZZ 0.00201 0.00000 0.00000 0.00000 -0.00055 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.03986 0.04871 0.00000 0.00027 0.00896 187 2S 0.02108 0.04009 0.00000 -0.00020 0.00902 188 23 H 1S 0.04348 0.00167 0.00000 0.04188 -0.00142 189 2S 0.03016 0.00183 0.00000 0.02579 -0.00569 181 182 183 184 185 181 4YY 0.00343 182 4ZZ -0.00046 0.00350 183 4XY 0.00000 0.00000 0.00248 184 4XZ 0.00000 0.00000 0.00000 0.00106 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00274 186 22 H 1S -0.00137 -0.00146 0.00000 0.00049 0.00000 187 2S -0.00240 -0.00536 0.00000 0.00008 0.00000 188 23 H 1S -0.00145 0.00894 0.00000 0.00060 0.00000 189 2S -0.00314 0.01031 0.00000 0.00010 0.00000 186 187 188 189 186 22 H 1S 0.22350 187 2S 0.11454 0.16576 188 23 H 1S -0.00073 -0.01186 0.22400 189 2S -0.01284 -0.04733 0.12136 0.19868 Gross orbital populations: 1 1 1 C 1S 1.99220 2 2S 0.68132 3 2PX 0.72499 4 2PY 0.68461 5 2PZ 0.69614 6 3S 0.58933 7 3PX 0.33283 8 3PY 0.27011 9 3PZ 0.28726 10 4XX 0.00504 11 4YY -0.00217 12 4ZZ -0.00062 13 4XY 0.00717 14 4XZ 0.00969 15 4YZ 0.00762 16 2 C 1S 1.99262 17 2S 0.70383 18 2PX 0.61233 19 2PY 0.72536 20 2PZ 0.68247 21 3S 0.59618 22 3PX 0.32772 23 3PY 0.24310 24 3PZ 0.25793 25 4XX -0.01515 26 4YY 0.01157 27 4ZZ -0.00535 28 4XY 0.00395 29 4XZ 0.00661 30 4YZ 0.00631 31 3 C 1S 1.99262 32 2S 0.70383 33 2PX 0.61235 34 2PY 0.72534 35 2PZ 0.68246 36 3S 0.59624 37 3PX 0.32767 38 3PY 0.24312 39 3PZ 0.25792 40 4XX -0.01515 41 4YY 0.01157 42 4ZZ -0.00535 43 4XY 0.00395 44 4XZ 0.00662 45 4YZ 0.00631 46 4 C 1S 1.99220 47 2S 0.68132 48 2PX 0.72499 49 2PY 0.68460 50 2PZ 0.69614 51 3S 0.58932 52 3PX 0.33283 53 3PY 0.27009 54 3PZ 0.28727 55 4XX 0.00505 56 4YY -0.00217 57 4ZZ -0.00062 58 4XY 0.00716 59 4XZ 0.00969 60 4YZ 0.00762 61 5 H 1S 0.52953 62 2S 0.32410 63 6 H 1S 0.53199 64 2S 0.32148 65 7 H 1S 0.52953 66 2S 0.32409 67 8 H 1S 0.53199 68 2S 0.32149 69 9 C 1S 1.99191 70 2S 0.70501 71 2PX 0.64893 72 2PY 0.74796 73 2PZ 0.68316 74 3S 0.50003 75 3PX 0.32200 76 3PY 0.20202 77 3PZ 0.30108 78 4XX -0.01177 79 4YY 0.00154 80 4ZZ -0.00527 81 4XY 0.00869 82 4XZ 0.00540 83 4YZ 0.00997 84 10 H 1S 0.53307 85 2S 0.35110 86 11 C 1S 1.99191 87 2S 0.70500 88 2PX 0.64894 89 2PY 0.74794 90 2PZ 0.68317 91 3S 0.50003 92 3PX 0.32196 93 3PY 0.20205 94 3PZ 0.30108 95 4XX -0.01176 96 4YY 0.00155 97 4ZZ -0.00528 98 4XY 0.00869 99 4XZ 0.00540 100 4YZ 0.00997 101 12 H 1S 0.53307 102 2S 0.35110 103 13 H 1S 0.53359 104 2S 0.34360 105 14 H 1S 0.53359 106 2S 0.34361 107 15 C 1S 1.99219 108 2S 0.70393 109 2PX 0.59316 110 2PY 0.75709 111 2PZ 0.65428 112 3S 0.49501 113 3PX 0.25387 114 3PY 0.17400 115 3PZ 0.26759 116 4XX -0.00742 117 4YY 0.00527 118 4ZZ -0.00003 119 4XY 0.01112 120 4XZ 0.01091 121 4YZ 0.01425 122 16 H 1S 0.52971 123 2S 0.30214 124 17 C 1S 1.99219 125 2S 0.70395 126 2PX 0.59317 127 2PY 0.75707 128 2PZ 0.65431 129 3S 0.49495 130 3PX 0.25387 131 3PY 0.17398 132 3PZ 0.26761 133 4XX -0.00743 134 4YY 0.00526 135 4ZZ -0.00002 136 4XY 0.01112 137 4XZ 0.01090 138 4YZ 0.01425 139 18 H 1S 0.52971 140 2S 0.30213 141 19 O 1S 1.99234 142 2S 0.89932 143 2PX 0.93693 144 2PY 0.96355 145 2PZ 1.01236 146 3S 1.00628 147 3PX 0.52120 148 3PY 0.55964 149 3PZ 0.56881 150 4XX 0.00128 151 4YY -0.00122 152 4ZZ -0.00484 153 4XY 0.00766 154 4XZ 0.00371 155 4YZ 0.00696 156 20 O 1S 1.99234 157 2S 0.89932 158 2PX 0.93691 159 2PY 0.96349 160 2PZ 1.01244 161 3S 1.00629 162 3PX 0.52120 163 3PY 0.55960 164 3PZ 0.56889 165 4XX 0.00128 166 4YY -0.00122 167 4ZZ -0.00485 168 4XY 0.00765 169 4XZ 0.00371 170 4YZ 0.00695 171 21 C 1S 1.99193 172 2S 0.70993 173 2PX 0.72993 174 2PY 0.53053 175 2PZ 0.72498 176 3S 0.45538 177 3PX 0.24757 178 3PY 0.09851 179 3PZ 0.23709 180 4XX 0.01406 181 4YY 0.00334 182 4ZZ 0.01373 183 4XY 0.01769 184 4XZ 0.00681 185 4YZ 0.01935 186 22 H 1S 0.54013 187 2S 0.30934 188 23 H 1S 0.54160 189 2S 0.31780 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.060541 0.374492 -0.033025 0.333676 0.375830 0.352747 2 C 0.374492 4.999256 -0.022705 -0.033028 -0.039441 -0.033807 3 C -0.033025 -0.022705 4.999327 0.374474 0.002385 0.001387 4 C 0.333676 -0.033028 0.374474 5.060554 -0.034065 -0.027672 5 H 0.375830 -0.039441 0.002385 -0.034065 0.602110 -0.042576 6 H 0.352747 -0.033807 0.001387 -0.027672 -0.042576 0.605949 7 H -0.034061 0.002382 -0.039439 0.375825 -0.012450 0.004406 8 H -0.027675 0.001389 -0.033808 0.352754 0.004405 -0.012410 9 C -0.023527 0.553415 -0.043944 -0.031230 -0.005864 0.003493 10 H 0.005698 -0.052126 0.006076 -0.000156 -0.000050 -0.000199 11 C -0.031229 -0.043956 0.553326 -0.023521 0.001688 0.001074 12 H -0.000155 0.006076 -0.052127 0.005698 -0.000001 0.000017 13 H 0.005215 0.000137 0.361914 -0.051196 -0.000112 -0.000156 14 H -0.051199 0.361916 0.000137 0.005215 -0.000656 -0.000666 15 C -0.014414 -0.006322 0.109732 -0.004134 0.000341 0.000554 16 H 0.000286 0.001042 -0.018654 0.000463 0.000003 -0.000050 17 C -0.004113 0.109669 -0.006326 -0.014425 0.002064 -0.010506 18 H 0.000460 -0.018628 0.001041 0.000286 -0.000059 0.000522 19 O -0.004493 -0.010798 -0.000389 0.000321 0.000029 0.013075 20 O 0.000319 -0.000388 -0.010803 -0.004490 -0.000028 0.000123 21 C -0.000445 0.000261 0.000261 -0.000444 -0.000014 -0.000290 22 H 0.000065 -0.000074 -0.000074 0.000065 -0.000002 0.000259 23 H 0.000523 0.000713 0.000713 0.000521 0.000088 -0.001800 7 8 9 10 11 12 1 C -0.034061 -0.027675 -0.023527 0.005698 -0.031229 -0.000155 2 C 0.002382 0.001389 0.553415 -0.052126 -0.043956 0.006076 3 C -0.039439 -0.033808 -0.043944 0.006076 0.553326 -0.052127 4 C 0.375825 0.352754 -0.031230 -0.000156 -0.023521 0.005698 5 H -0.012450 0.004405 -0.005864 -0.000050 0.001688 -0.000001 6 H 0.004406 -0.012410 0.003493 -0.000199 0.001074 0.000017 7 H 0.602103 -0.042570 0.001690 -0.000001 -0.005869 -0.000050 8 H -0.042570 0.605938 0.001073 0.000017 0.003495 -0.000199 9 C 0.001690 0.001073 4.906190 0.367130 0.509960 -0.051746 10 H -0.000001 0.000017 0.367130 0.624220 -0.051752 -0.007408 11 C -0.005869 0.003495 0.509960 -0.051752 4.906359 0.367134 12 H -0.000050 -0.000199 -0.051746 -0.007408 0.367134 0.624213 13 H -0.000656 -0.000666 0.007379 -0.000145 -0.042416 -0.007993 14 H -0.000112 -0.000156 -0.042415 -0.007994 0.007379 -0.000145 15 C 0.002065 -0.010496 -0.022832 -0.000074 -0.016928 0.000631 16 H -0.000059 0.000522 0.002107 0.000020 -0.004216 0.000298 17 C 0.000341 0.000554 -0.016875 0.000632 -0.022845 -0.000074 18 H 0.000003 -0.000050 -0.004214 0.000298 0.002109 0.000020 19 O -0.000028 0.000123 0.000579 -0.000014 0.000474 0.000001 20 O 0.000029 0.013067 0.000474 0.000001 0.000581 -0.000014 21 C -0.000014 -0.000290 -0.000126 0.000000 -0.000126 0.000000 22 H -0.000002 0.000258 0.000006 0.000000 0.000006 0.000000 23 H 0.000088 -0.001798 -0.000061 0.000000 -0.000061 0.000000 13 14 15 16 17 18 1 C 0.005215 -0.051199 -0.014414 0.000286 -0.004113 0.000460 2 C 0.000137 0.361916 -0.006322 0.001042 0.109669 -0.018628 3 C 0.361914 0.000137 0.109732 -0.018654 -0.006326 0.001041 4 C -0.051196 0.005215 -0.004134 0.000463 -0.014425 0.000286 5 H -0.000112 -0.000656 0.000341 0.000003 0.002064 -0.000059 6 H -0.000156 -0.000666 0.000554 -0.000050 -0.010506 0.000522 7 H -0.000656 -0.000112 0.002065 -0.000059 0.000341 0.000003 8 H -0.000666 -0.000156 -0.010496 0.000522 0.000554 -0.000050 9 C 0.007379 -0.042415 -0.022832 0.002107 -0.016875 -0.004214 10 H -0.000145 -0.007994 -0.000074 0.000020 0.000632 0.000298 11 C -0.042416 0.007379 -0.016928 -0.004216 -0.022845 0.002109 12 H -0.007993 -0.000145 0.000631 0.000298 -0.000074 0.000020 13 H 0.613631 -0.000004 -0.008911 -0.000381 0.001101 -0.000034 14 H -0.000004 0.613630 0.001099 -0.000034 -0.008903 -0.000379 15 C -0.008911 0.001099 4.923742 0.381024 0.490186 -0.042182 16 H -0.000381 -0.000034 0.381024 0.540743 -0.042180 -0.000192 17 C 0.001101 -0.008903 0.490186 -0.042180 4.923680 0.381022 18 H -0.000034 -0.000379 -0.042182 -0.000192 0.381022 0.540703 19 O -0.000011 0.000524 -0.039162 0.002500 0.230644 -0.036732 20 O 0.000524 -0.000011 0.230613 -0.036735 -0.039160 0.002500 21 C -0.000038 -0.000038 -0.058172 0.005648 -0.058168 0.005649 22 H 0.000000 0.000000 0.003981 0.000082 0.003979 0.000082 23 H 0.000009 0.000009 0.004883 -0.000394 0.004886 -0.000393 19 20 21 22 23 1 C -0.004493 0.000319 -0.000445 0.000065 0.000523 2 C -0.010798 -0.000388 0.000261 -0.000074 0.000713 3 C -0.000389 -0.010803 0.000261 -0.000074 0.000713 4 C 0.000321 -0.004490 -0.000444 0.000065 0.000521 5 H 0.000029 -0.000028 -0.000014 -0.000002 0.000088 6 H 0.013075 0.000123 -0.000290 0.000259 -0.001800 7 H -0.000028 0.000029 -0.000014 -0.000002 0.000088 8 H 0.000123 0.013067 -0.000290 0.000258 -0.001798 9 C 0.000579 0.000474 -0.000126 0.000006 -0.000061 10 H -0.000014 0.000001 0.000000 0.000000 0.000000 11 C 0.000474 0.000581 -0.000126 0.000006 -0.000061 12 H 0.000001 -0.000014 0.000000 0.000000 0.000000 13 H -0.000011 0.000524 -0.000038 0.000000 0.000009 14 H 0.000524 -0.000011 -0.000038 0.000000 0.000009 15 C -0.039162 0.230613 -0.058172 0.003981 0.004883 16 H 0.002500 -0.036735 0.005648 0.000082 -0.000394 17 C 0.230644 -0.039160 -0.058168 0.003979 0.004886 18 H -0.036732 0.002500 0.005649 0.000082 -0.000393 19 O 8.190571 -0.042474 0.255621 -0.035477 -0.050902 20 O -0.042474 8.190623 0.255647 -0.035480 -0.050903 21 C 0.255621 0.255647 4.669087 0.366200 0.360630 22 H -0.035477 -0.035480 0.366200 0.618342 -0.072749 23 H -0.050902 -0.050903 0.360630 -0.072749 0.665394 Mulliken charges: 1 1 C -0.285517 2 C -0.149474 3 C -0.149481 4 C -0.285490 5 H 0.146375 6 H 0.146526 7 H 0.146378 8 H 0.146521 9 C -0.110659 10 H 0.115827 11 C -0.110663 12 H 0.115825 13 H 0.122810 14 H 0.122803 15 C 0.074777 16 H 0.168157 17 C 0.074818 18 H 0.168168 19 O -0.473983 20 O -0.474016 21 C 0.199162 22 H 0.150533 23 H 0.140604 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007385 2 C -0.026671 3 C -0.026672 4 C 0.007408 9 C 0.005168 11 C 0.005162 15 C 0.242933 17 C 0.242986 19 O -0.473983 20 O -0.474016 21 C 0.490299 APT charges: 1 1 C 0.068950 2 C 0.123433 3 C 0.123608 4 C 0.068953 5 H -0.041904 6 H -0.021299 7 H -0.041899 8 H -0.021303 9 C -0.099057 10 H 0.001906 11 C -0.099326 12 H 0.001918 13 H -0.027094 14 H -0.027098 15 C 0.345697 16 H 0.008107 17 C 0.345862 18 H 0.008139 19 O -0.678560 20 O -0.678400 21 C 0.788443 22 H -0.078394 23 H -0.070682 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.005747 2 C 0.096334 3 C 0.096514 4 C 0.005751 9 C -0.097151 11 C -0.097408 15 C 0.353805 17 C 0.354001 19 O -0.678560 20 O -0.678400 21 C 0.639367 Electronic spatial extent (au): = 1462.9377 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2919 Y= -0.0002 Z= -0.2504 Tot= 0.3846 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0586 YY= -66.2586 ZZ= -61.0978 XY= -0.0007 XZ= 2.5913 YZ= -0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5869 YY= -1.7870 ZZ= 3.3739 XY= -0.0007 XZ= 2.5913 YZ= -0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3444 YYY= 0.0022 ZZZ= -4.5867 XYY= -4.5873 XXY= -0.0034 XXZ= 2.3255 XZZ= 4.2953 YZZ= -0.0012 YYZ= -4.6289 XYZ= -0.0024 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.4007 YYYY= -454.0308 ZZZZ= -400.8077 XXXY= -0.0082 XXXZ= 25.2340 YYYX= 0.0005 YYYZ= -0.0007 ZZZX= -1.4104 ZZZY= 0.0050 XXYY= -270.3242 XXZZ= -230.4655 YYZZ= -137.0200 XXYZ= -0.0051 YYXZ= 2.4751 ZZXY= 0.0013 N-N= 6.505226149686D+02 E-N=-2.466013799850D+03 KE= 4.958562891332D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176844 29.026246 2 O -19.176823 29.026263 3 O -10.292310 15.888382 4 O -10.238599 15.880971 5 O -10.238018 15.892085 6 O -10.186435 15.889775 7 O -10.186412 15.884742 8 O -10.180363 15.882763 9 O -10.180186 15.889177 10 O -10.169362 15.876089 11 O -10.168859 15.885790 12 O -1.107125 2.296509 13 O -1.013173 2.785701 14 O -0.829084 1.400510 15 O -0.765898 1.721633 16 O -0.733690 1.473761 17 O -0.728675 1.513920 18 O -0.643769 1.895178 19 O -0.614510 1.756404 20 O -0.603976 1.457279 21 O -0.584675 1.408519 22 O -0.532357 1.336067 23 O -0.511507 1.178770 24 O -0.494175 0.996074 25 O -0.470196 1.352483 26 O -0.446704 1.573936 27 O -0.443555 1.142221 28 O -0.441062 1.574488 29 O -0.405576 1.357474 30 O -0.397902 1.212947 31 O -0.389630 1.719081 32 O -0.384144 1.292312 33 O -0.373262 1.574618 34 O -0.355250 2.367373 35 O -0.348812 1.413686 36 O -0.328576 1.796840 37 O -0.319424 1.469870 38 O -0.317079 1.391342 39 O -0.286252 1.368571 40 O -0.198000 1.279611 41 O -0.185601 1.798684 42 V -0.006976 1.479623 43 V 0.010181 1.673664 44 V 0.083769 0.939869 45 V 0.112318 0.984332 46 V 0.119120 1.771735 47 V 0.122465 1.841663 48 V 0.123158 1.000099 49 V 0.135169 1.073541 50 V 0.144246 1.535752 51 V 0.145263 1.041255 52 V 0.163925 1.653018 53 V 0.171448 1.388956 54 V 0.177644 1.367545 55 V 0.192704 1.270969 56 V 0.197720 2.353037 57 V 0.203004 1.219677 58 V 0.228814 1.314949 59 V 0.236115 1.143403 60 V 0.242695 1.411907 61 V 0.249130 1.439856 62 V 0.304401 1.683434 63 V 0.313614 1.479600 64 V 0.326622 1.752514 65 V 0.370111 2.525416 66 V 0.432155 1.929601 67 V 0.473978 1.814193 68 V 0.477943 1.842595 69 V 0.491399 1.615897 70 V 0.508272 2.036054 71 V 0.523157 2.095913 72 V 0.546506 2.522735 73 V 0.547872 1.755669 74 V 0.548669 2.108023 75 V 0.568897 2.371413 76 V 0.579354 2.171801 77 V 0.607446 2.323649 78 V 0.613359 1.951015 79 V 0.618222 1.942366 80 V 0.636317 2.359069 81 V 0.663102 2.521632 82 V 0.678638 2.532028 83 V 0.712839 2.399734 84 V 0.722949 2.418596 85 V 0.740950 2.512553 86 V 0.751916 2.579598 87 V 0.775338 2.173985 88 V 0.795756 2.393429 89 V 0.798762 2.614821 90 V 0.810662 2.533632 91 V 0.828479 2.500893 92 V 0.841992 2.285383 93 V 0.854436 2.766168 94 V 0.864519 2.706300 95 V 0.880619 2.597233 96 V 0.884471 2.488913 97 V 0.885196 2.711209 98 V 0.887090 2.867987 99 V 0.898057 2.577374 100 V 0.913801 2.700589 101 V 0.937174 2.656080 102 V 0.940278 2.589278 103 V 0.951221 2.714827 104 V 1.007968 2.256234 105 V 1.014398 2.335454 106 V 1.022973 2.836241 107 V 1.027191 2.465826 108 V 1.092045 3.076256 109 V 1.099175 2.655365 110 V 1.114142 2.822295 111 V 1.149189 2.615961 112 V 1.151809 2.999927 113 V 1.189378 2.470828 114 V 1.204063 2.547915 115 V 1.251298 2.394837 116 V 1.264444 2.522741 117 V 1.367270 2.620182 118 V 1.370432 2.851947 119 V 1.398344 2.557561 120 V 1.427157 2.655786 121 V 1.432168 2.569784 122 V 1.438607 2.643346 123 V 1.475732 2.604468 124 V 1.492054 2.727513 125 V 1.526436 2.731790 126 V 1.585307 2.729159 127 V 1.639972 2.848225 128 V 1.661073 2.867751 129 V 1.720400 2.847922 130 V 1.723417 2.955687 131 V 1.758448 2.889986 132 V 1.770896 3.084122 133 V 1.794201 3.089679 134 V 1.859996 3.080300 135 V 1.877739 3.223168 136 V 1.885290 3.368956 137 V 1.908434 3.243743 138 V 1.935589 3.247647 139 V 1.958243 3.420402 140 V 1.976491 3.549540 141 V 1.978280 3.713319 142 V 1.981006 3.536545 143 V 2.000548 3.502650 144 V 2.019345 3.666130 145 V 2.041528 3.521299 146 V 2.088854 3.490860 147 V 2.120259 3.689687 148 V 2.140780 3.517668 149 V 2.160264 3.640902 150 V 2.230028 3.505797 151 V 2.254890 3.549559 152 V 2.262094 3.557703 153 V 2.279787 3.600078 154 V 2.291937 3.680197 155 V 2.309522 3.817469 156 V 2.318514 3.601863 157 V 2.371179 3.779063 158 V 2.401492 3.844873 159 V 2.434363 3.875188 160 V 2.448045 3.771081 161 V 2.451423 3.854446 162 V 2.484060 3.927442 163 V 2.522273 3.909368 164 V 2.545401 4.007239 165 V 2.598869 4.362493 166 V 2.627360 4.427673 167 V 2.645162 4.262088 168 V 2.675716 4.223321 169 V 2.692961 4.304416 170 V 2.694418 4.369134 171 V 2.736161 4.291609 172 V 2.765833 4.302920 173 V 2.803847 4.577470 174 V 2.866822 4.485872 175 V 2.879868 4.651796 176 V 2.944551 4.768069 177 V 3.105787 4.916535 178 V 3.131139 4.838644 179 V 4.006179 10.862384 180 V 4.105672 10.794413 181 V 4.127679 10.147676 182 V 4.252013 10.394788 183 V 4.268110 10.249955 184 V 4.362041 10.479330 185 V 4.370215 10.258817 186 V 4.448550 10.340453 187 V 4.489379 10.367803 188 V 4.649641 10.705346 189 V 4.874502 11.552500 Total kinetic energy from orbitals= 4.958562891332D+02 Exact polarizability: 121.195 -0.003 96.577 6.400 -0.001 86.091 Approx polarizability: 204.024 -0.014 180.115 8.212 0.003 127.239 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 --- -528.9569 -6.1540 -0.0011 -0.0011 -0.0009 2.3673 Low frequencies --- 12.7577 98.5136 123.2439 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.5922729 5.1139896 9.0112173 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 -- -528.9568 98.5080 123.2396 Red. masses -- 6.9477 4.2688 2.4714 Frc consts -- 1.1453 0.0244 0.0221 IR Inten -- 0.4146 0.0098 10.0875 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.07 0.15 0.02 -0.03 0.00 0.04 2 6 0.33 0.08 -0.14 0.19 0.06 0.01 0.01 0.00 0.03 3 6 0.33 -0.08 -0.14 -0.19 0.06 -0.01 0.01 0.00 0.03 4 6 0.00 0.00 0.02 -0.07 0.15 -0.02 -0.03 0.00 0.04 5 1 -0.11 -0.02 -0.10 0.07 0.10 -0.02 -0.06 0.01 0.02 6 1 -0.03 0.01 0.14 0.09 0.24 0.08 -0.04 -0.01 0.08 7 1 -0.11 0.02 -0.11 -0.07 0.10 0.02 -0.05 -0.01 0.02 8 1 -0.03 -0.01 0.14 -0.09 0.24 -0.08 -0.04 0.01 0.08 9 6 0.01 0.06 -0.03 0.08 -0.09 0.02 0.02 0.00 0.02 10 1 -0.16 -0.01 0.14 0.14 -0.17 0.03 0.03 0.00 0.01 11 6 0.01 -0.06 -0.03 -0.08 -0.09 -0.02 0.02 0.00 0.02 12 1 -0.16 0.01 0.14 -0.14 -0.17 -0.03 0.03 0.00 0.01 13 1 0.16 -0.06 -0.05 -0.31 0.06 -0.07 0.02 0.00 0.03 14 1 0.16 0.06 -0.05 0.31 0.06 0.07 0.02 0.00 0.03 15 6 -0.28 0.10 0.20 0.05 0.06 0.06 0.00 0.00 -0.02 16 1 0.23 -0.15 -0.19 0.07 0.18 0.15 -0.04 0.00 -0.01 17 6 -0.28 -0.10 0.20 -0.05 0.06 -0.06 0.00 0.00 -0.02 18 1 0.23 0.15 -0.19 -0.07 0.18 -0.15 -0.04 0.00 -0.01 19 8 -0.03 0.02 -0.03 -0.03 -0.08 -0.15 0.09 0.01 -0.13 20 8 -0.03 -0.02 -0.03 0.03 -0.08 0.15 0.09 -0.01 -0.13 21 6 -0.04 0.00 -0.01 0.00 -0.18 0.00 -0.18 0.00 0.15 22 1 -0.04 0.00 -0.01 0.00 -0.18 0.00 -0.11 0.00 0.63 23 1 -0.04 0.00 -0.01 0.00 -0.30 0.00 -0.67 0.00 0.06 4 5 6 A A A Frequencies -- 135.1219 172.9553 199.8722 Red. masses -- 4.5112 4.0382 1.8502 Frc consts -- 0.0485 0.0712 0.0435 IR Inten -- 0.0264 0.4462 0.0461 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.05 0.21 0.00 -0.11 0.16 -0.01 -0.05 2 6 0.21 0.07 -0.16 0.04 0.00 -0.06 0.00 0.02 -0.01 3 6 -0.21 0.07 0.16 0.04 0.00 -0.06 0.00 0.02 0.01 4 6 0.03 -0.01 0.05 0.21 0.00 -0.11 -0.16 -0.01 0.05 5 1 -0.20 -0.04 -0.23 0.30 0.01 -0.02 0.42 -0.21 0.10 6 1 -0.10 -0.05 0.13 0.24 -0.02 -0.23 0.31 0.16 -0.31 7 1 0.20 -0.04 0.23 0.30 -0.01 -0.02 -0.42 -0.21 -0.10 8 1 0.10 -0.05 -0.13 0.24 0.02 -0.23 -0.31 0.16 0.31 9 6 0.08 0.02 -0.08 -0.05 0.00 0.06 -0.02 0.03 0.02 10 1 0.16 0.05 -0.15 -0.15 0.00 0.13 -0.06 0.02 0.06 11 6 -0.08 0.02 0.08 -0.05 0.00 0.06 0.02 0.03 -0.02 12 1 -0.16 0.05 0.15 -0.15 0.00 0.13 0.06 0.02 -0.06 13 1 -0.28 0.08 0.22 0.04 0.00 -0.07 0.03 0.01 0.02 14 1 0.28 0.08 -0.22 0.04 0.00 -0.07 -0.03 0.01 -0.02 15 6 0.06 -0.07 -0.09 0.02 0.00 -0.09 0.01 -0.02 0.00 16 1 -0.09 -0.09 -0.06 0.09 0.01 -0.10 0.00 -0.03 -0.01 17 6 -0.06 -0.07 0.09 0.02 0.00 -0.09 -0.01 -0.02 0.00 18 1 0.09 -0.09 0.06 0.09 -0.01 -0.10 0.00 -0.03 0.01 19 8 -0.08 -0.02 0.18 -0.12 0.00 0.09 -0.04 -0.01 0.05 20 8 0.08 -0.02 -0.18 -0.12 0.00 0.09 0.04 -0.01 -0.05 21 6 0.00 0.02 0.00 -0.19 0.00 0.15 0.00 0.00 0.00 22 1 0.00 -0.06 0.00 -0.17 0.00 0.27 0.00 -0.05 0.00 23 1 0.00 0.21 0.00 -0.30 0.00 0.13 0.00 0.05 0.00 7 8 9 A A A Frequencies -- 244.3127 278.3906 369.6459 Red. masses -- 6.9596 4.5422 3.0235 Frc consts -- 0.2448 0.2074 0.2434 IR Inten -- 0.3916 0.2556 0.6290 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.08 -0.05 0.00 0.00 0.11 -0.13 0.00 0.04 2 6 0.06 0.10 -0.08 0.05 -0.01 0.10 0.12 0.01 -0.04 3 6 -0.06 0.10 0.08 0.05 0.01 0.10 0.12 -0.01 -0.04 4 6 -0.04 0.08 0.05 0.00 0.00 0.11 -0.13 0.00 0.04 5 1 0.05 0.01 -0.07 -0.02 -0.01 0.09 -0.32 0.00 -0.15 6 1 0.05 0.10 -0.06 -0.01 0.00 0.14 -0.19 0.01 0.28 7 1 -0.05 0.01 0.07 -0.02 0.01 0.09 -0.32 0.00 -0.15 8 1 -0.05 0.10 0.06 -0.01 0.00 0.14 -0.19 -0.01 0.28 9 6 0.02 0.12 -0.03 0.25 0.00 -0.08 -0.04 0.00 0.12 10 1 0.02 0.14 -0.05 0.46 0.00 -0.23 -0.15 0.02 0.18 11 6 -0.02 0.12 0.03 0.25 0.00 -0.08 -0.04 0.00 0.12 12 1 -0.02 0.14 0.05 0.46 0.00 -0.23 -0.15 -0.02 0.18 13 1 0.00 0.09 0.06 0.08 0.01 0.12 0.20 -0.03 -0.08 14 1 0.00 0.09 -0.06 0.08 -0.01 0.12 0.20 0.03 -0.08 15 6 -0.12 -0.25 0.00 -0.05 -0.01 -0.12 0.12 0.00 -0.16 16 1 -0.22 -0.31 -0.01 -0.08 0.03 -0.07 0.18 0.01 -0.17 17 6 0.12 -0.25 0.00 -0.05 0.01 -0.12 0.12 0.00 -0.16 18 1 0.22 -0.31 0.01 -0.08 -0.03 -0.07 0.18 -0.01 -0.17 19 8 0.31 -0.06 -0.10 -0.17 -0.01 0.01 -0.03 -0.01 0.03 20 8 -0.31 -0.06 0.10 -0.17 0.01 0.01 -0.03 0.01 0.03 21 6 0.00 0.05 0.00 -0.13 0.00 -0.05 0.00 0.00 -0.01 22 1 0.00 0.35 0.00 -0.14 0.00 -0.13 -0.01 0.00 -0.07 23 1 0.00 -0.08 0.00 -0.04 0.00 -0.04 0.05 0.00 0.00 10 11 12 A A A Frequencies -- 507.8306 539.4906 592.9268 Red. masses -- 4.7183 4.0273 3.8954 Frc consts -- 0.7169 0.6906 0.8069 IR Inten -- 6.5672 0.8417 0.0388 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.11 -0.05 0.03 -0.15 0.16 0.01 -0.06 0.05 2 6 -0.11 -0.05 0.02 0.02 0.03 0.14 0.10 0.04 0.01 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 -0.06 -0.04 5 1 0.10 0.10 0.06 0.09 -0.09 0.25 -0.17 -0.03 -0.11 6 1 0.02 0.10 -0.17 0.08 -0.09 0.12 -0.05 -0.08 0.25 7 1 -0.10 0.10 -0.06 -0.09 -0.09 -0.25 0.17 -0.03 0.11 8 1 -0.02 0.10 0.17 -0.08 -0.09 -0.12 0.05 -0.08 -0.25 9 6 0.14 -0.04 -0.20 0.21 0.14 0.00 -0.04 0.07 0.16 10 1 0.31 0.03 -0.37 0.45 0.05 -0.11 -0.18 -0.04 0.33 11 6 -0.14 -0.04 0.20 -0.21 0.14 0.00 0.03 0.06 -0.16 12 1 -0.31 0.03 0.37 -0.45 0.05 0.11 0.18 -0.04 -0.33 13 1 -0.03 -0.03 -0.06 0.01 0.05 0.10 0.05 0.02 0.02 14 1 0.03 -0.03 0.06 -0.01 0.05 -0.10 -0.05 0.02 -0.02 15 6 -0.20 0.00 0.17 0.00 0.00 -0.03 -0.19 0.00 0.18 16 1 -0.13 -0.03 0.12 0.10 -0.05 -0.11 -0.23 0.04 0.23 17 6 0.20 0.00 -0.17 0.00 0.00 0.03 0.19 0.00 -0.18 18 1 0.13 -0.03 -0.12 -0.10 -0.05 0.11 0.24 0.04 -0.23 19 8 -0.06 -0.03 0.06 0.01 -0.01 -0.01 -0.05 -0.03 0.06 20 8 0.06 -0.03 -0.06 -0.01 -0.01 0.01 0.05 -0.03 -0.06 21 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 22 1 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 13 14 15 A A A Frequencies -- 595.6487 707.4190 745.6963 Red. masses -- 5.4320 1.2354 5.6449 Frc consts -- 1.1355 0.3643 1.8494 IR Inten -- 0.8930 31.6183 1.8736 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.05 0.20 0.00 0.00 -0.02 -0.02 -0.01 0.00 2 6 -0.02 0.31 0.02 0.01 0.05 -0.01 -0.01 -0.01 0.01 3 6 -0.02 -0.31 0.02 0.01 -0.05 -0.01 -0.01 0.01 0.01 4 6 0.05 -0.05 0.20 0.00 0.00 -0.02 -0.02 0.01 0.00 5 1 0.14 -0.11 0.20 -0.01 0.01 -0.02 0.05 -0.04 0.05 6 1 0.09 -0.04 -0.04 0.00 -0.02 -0.02 0.03 0.04 -0.07 7 1 0.14 0.11 0.20 -0.01 -0.01 -0.02 0.05 0.04 0.05 8 1 0.09 0.04 -0.03 0.00 0.02 -0.02 0.03 -0.04 -0.07 9 6 -0.14 0.03 -0.17 -0.04 -0.02 0.04 -0.03 -0.01 0.04 10 1 -0.03 -0.21 -0.08 0.31 0.03 -0.24 0.27 0.07 -0.22 11 6 -0.14 -0.03 -0.17 -0.04 0.02 0.04 -0.03 0.01 0.04 12 1 -0.03 0.21 -0.07 0.31 -0.03 -0.24 0.27 -0.07 -0.22 13 1 -0.04 -0.30 0.09 0.39 -0.11 -0.24 0.20 -0.02 -0.13 14 1 -0.04 0.30 0.09 0.39 0.11 -0.24 0.20 0.02 -0.13 15 6 0.05 0.02 -0.08 0.01 -0.02 0.03 -0.09 -0.02 -0.09 16 1 0.20 0.00 -0.15 -0.26 0.06 0.19 0.14 0.22 0.04 17 6 0.05 -0.02 -0.07 0.01 0.02 0.03 -0.09 0.02 -0.09 18 1 0.20 0.00 -0.14 -0.26 -0.06 0.19 0.14 -0.22 0.04 19 8 0.01 0.00 0.01 -0.01 -0.04 0.00 0.00 0.36 0.00 20 8 0.01 0.00 0.01 -0.01 0.04 0.00 0.00 -0.36 0.00 21 6 0.01 0.00 0.01 -0.02 0.00 -0.01 0.13 0.00 0.13 22 1 0.01 0.00 0.01 -0.02 0.00 -0.01 0.15 0.00 0.10 23 1 0.02 0.00 0.01 -0.03 0.00 -0.02 0.26 0.00 0.18 16 17 18 A A A Frequencies -- 782.9360 811.9936 834.9593 Red. masses -- 1.2026 1.8130 1.4819 Frc consts -- 0.4343 0.7043 0.6087 IR Inten -- 8.7147 0.0035 19.2608 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.02 -0.03 -0.02 0.03 -0.02 -0.01 0.06 2 6 -0.02 -0.05 0.00 -0.02 0.06 0.01 -0.02 0.02 0.01 3 6 -0.02 0.05 0.00 0.02 0.06 -0.01 0.02 0.02 -0.01 4 6 -0.03 0.03 0.02 0.03 -0.02 -0.03 0.02 -0.01 -0.06 5 1 0.15 -0.12 0.15 0.06 -0.03 0.11 0.07 0.02 0.15 6 1 0.07 0.09 -0.16 0.00 -0.04 -0.10 0.03 0.01 -0.05 7 1 0.15 0.12 0.15 -0.06 -0.03 -0.11 -0.07 0.01 -0.15 8 1 0.07 -0.09 -0.16 0.00 -0.04 0.10 -0.03 0.02 0.05 9 6 -0.03 0.00 0.03 -0.10 -0.04 0.02 -0.06 -0.01 0.00 10 1 0.22 0.09 -0.21 0.15 0.00 -0.17 0.14 0.04 -0.18 11 6 -0.03 0.00 0.03 0.10 -0.04 -0.02 0.06 -0.01 0.00 12 1 0.22 -0.09 -0.21 -0.15 0.00 0.17 -0.14 0.04 0.18 13 1 0.06 0.03 -0.08 -0.47 0.14 0.25 -0.17 0.05 0.10 14 1 0.06 -0.03 -0.08 0.47 0.14 -0.25 0.17 0.05 -0.10 15 6 -0.01 0.02 0.00 -0.08 0.07 -0.02 0.08 -0.06 0.05 16 1 0.36 -0.21 -0.32 0.18 -0.05 -0.21 -0.36 0.21 0.42 17 6 -0.01 -0.02 0.00 0.08 0.07 0.02 -0.08 -0.06 -0.05 18 1 0.37 0.21 -0.32 -0.18 -0.05 0.21 0.36 0.21 -0.42 19 8 0.01 -0.03 0.00 0.04 -0.05 0.03 0.00 0.01 0.01 20 8 0.01 0.03 0.00 -0.04 -0.05 -0.03 0.00 0.01 -0.01 21 6 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.03 0.00 22 1 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.08 0.00 23 1 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 0.06 0.00 19 20 21 A A A Frequencies -- 840.1822 855.6423 875.7952 Red. masses -- 2.2423 1.4325 3.2583 Frc consts -- 0.9326 0.6179 1.4725 IR Inten -- 0.0202 0.2021 20.3060 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.14 -0.10 0.04 0.06 -0.08 0.02 0.01 0.01 2 6 0.03 0.08 0.05 -0.02 0.05 0.05 0.00 -0.04 -0.01 3 6 0.03 -0.08 0.05 -0.02 -0.05 0.05 0.00 -0.04 0.01 4 6 -0.11 -0.14 -0.10 0.04 -0.06 -0.08 -0.02 0.01 -0.01 5 1 0.21 -0.15 0.06 -0.22 0.31 -0.21 0.00 0.03 0.00 6 1 0.08 0.41 -0.35 -0.13 -0.17 0.17 0.01 0.04 0.05 7 1 0.21 0.15 0.06 -0.22 -0.31 -0.21 0.00 0.03 0.00 8 1 0.08 -0.41 -0.35 -0.13 0.17 0.17 -0.01 0.04 -0.05 9 6 0.05 0.01 0.05 -0.01 0.01 0.04 0.04 0.02 -0.03 10 1 0.03 -0.02 0.09 0.26 -0.01 -0.14 -0.13 0.01 0.10 11 6 0.05 -0.01 0.05 -0.02 -0.01 0.04 -0.04 0.02 0.03 12 1 0.03 0.02 0.09 0.26 0.01 -0.15 0.13 0.01 -0.10 13 1 0.01 -0.07 0.24 -0.14 -0.03 0.18 0.21 -0.07 -0.09 14 1 0.01 0.07 0.24 -0.14 0.03 0.18 -0.21 -0.07 0.09 15 6 0.00 0.00 -0.01 -0.01 0.01 0.01 0.00 0.17 -0.08 16 1 -0.04 0.04 0.03 0.18 -0.12 -0.16 -0.35 0.38 0.20 17 6 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.17 0.08 18 1 -0.04 -0.04 0.03 0.18 0.12 -0.16 0.35 0.38 -0.20 19 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.13 -0.11 0.11 20 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 -0.11 21 6 0.00 0.00 0.01 0.01 0.00 0.00 0.00 -0.12 0.00 22 1 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.16 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 22 23 24 A A A Frequencies -- 924.8137 948.4767 961.8779 Red. masses -- 2.2220 3.1704 1.2946 Frc consts -- 1.1197 1.6804 0.7057 IR Inten -- 0.6385 48.5526 1.5851 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 0.14 0.01 0.01 0.04 0.00 0.04 -0.02 2 6 0.02 -0.12 -0.09 0.00 -0.03 -0.02 -0.05 -0.01 0.06 3 6 -0.02 -0.12 0.09 0.00 -0.03 0.02 -0.05 0.01 0.06 4 6 -0.05 0.04 -0.14 -0.01 0.01 -0.04 0.00 -0.04 -0.02 5 1 0.05 0.20 0.21 0.00 0.05 0.05 -0.02 0.15 0.02 6 1 0.09 0.24 0.28 0.02 0.06 0.06 -0.03 -0.01 0.01 7 1 -0.05 0.20 -0.21 0.00 0.05 -0.05 -0.01 -0.15 0.02 8 1 -0.09 0.24 -0.28 -0.02 0.06 -0.06 -0.03 0.01 0.01 9 6 -0.04 0.04 -0.04 0.02 0.01 -0.04 0.03 -0.03 -0.04 10 1 -0.22 0.24 -0.07 -0.22 0.04 0.11 -0.24 -0.09 0.19 11 6 0.04 0.04 0.04 -0.02 0.01 0.04 0.03 0.03 -0.04 12 1 0.22 0.24 0.07 0.22 0.04 -0.11 -0.25 0.10 0.20 13 1 -0.05 -0.11 0.25 -0.06 -0.02 0.08 0.50 -0.07 -0.15 14 1 0.05 -0.11 -0.25 0.05 -0.02 -0.08 0.50 0.07 -0.15 15 6 -0.03 0.00 -0.01 0.04 0.01 0.03 0.00 -0.03 0.03 16 1 0.01 -0.11 -0.11 0.39 0.20 0.06 0.12 -0.20 -0.15 17 6 0.03 0.00 0.01 -0.04 0.01 -0.03 0.00 0.03 0.03 18 1 -0.01 -0.11 0.11 -0.39 0.20 -0.06 0.12 0.20 -0.15 19 8 -0.01 0.04 -0.01 -0.03 -0.16 -0.03 -0.01 0.02 -0.01 20 8 0.01 0.04 0.01 0.03 -0.16 0.03 -0.01 -0.02 -0.01 21 6 0.00 -0.06 0.00 0.00 0.32 0.00 -0.01 0.00 -0.01 22 1 0.00 -0.13 0.00 0.00 0.47 0.00 0.00 0.00 0.00 23 1 0.00 -0.05 0.00 0.00 0.19 0.00 -0.02 0.00 -0.01 25 26 27 A A A Frequencies -- 962.4820 1006.9257 1012.1111 Red. masses -- 1.7850 5.4115 1.7602 Frc consts -- 0.9743 3.2327 1.0624 IR Inten -- 12.8695 19.5932 7.3856 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 -0.06 -0.01 -0.02 0.01 -0.02 0.03 -0.08 2 6 0.01 -0.10 -0.02 0.02 0.03 -0.04 -0.05 -0.09 0.04 3 6 -0.01 -0.10 0.02 0.02 -0.03 -0.04 0.05 -0.09 -0.04 4 6 -0.02 0.04 0.06 -0.01 0.02 0.01 0.02 0.03 0.08 5 1 -0.06 0.07 -0.12 0.04 -0.12 0.00 -0.01 0.05 -0.06 6 1 -0.02 0.06 0.09 0.02 0.04 0.00 -0.04 0.01 -0.05 7 1 0.06 0.08 0.12 0.04 0.12 0.00 0.01 0.05 0.06 8 1 0.02 0.06 -0.09 0.02 -0.04 0.00 0.04 0.01 0.05 9 6 -0.03 0.04 0.12 0.00 0.00 0.03 0.08 0.06 0.05 10 1 0.52 0.13 -0.33 0.09 0.01 -0.04 -0.15 -0.02 0.27 11 6 0.03 0.04 -0.12 0.00 -0.01 0.03 -0.08 0.06 -0.05 12 1 -0.51 0.13 0.32 0.09 -0.01 -0.04 0.15 -0.02 -0.27 13 1 0.13 -0.11 0.01 -0.23 0.01 0.02 -0.49 0.00 0.33 14 1 -0.14 -0.12 0.00 -0.23 -0.01 0.03 0.48 0.00 -0.33 15 6 0.01 0.02 -0.01 0.21 -0.06 0.18 0.02 -0.02 -0.01 16 1 0.07 0.04 -0.01 0.15 -0.24 0.08 -0.08 0.01 0.05 17 6 -0.01 0.01 0.01 0.21 0.06 0.18 -0.02 -0.02 0.01 18 1 -0.07 0.04 0.01 0.15 0.24 0.08 0.08 0.01 -0.05 19 8 0.00 -0.02 0.00 -0.05 0.16 -0.02 0.01 0.01 0.00 20 8 0.00 -0.02 0.00 -0.05 -0.16 -0.02 -0.01 0.01 0.00 21 6 0.00 0.03 0.00 -0.27 0.00 -0.27 0.00 -0.02 0.00 22 1 0.00 0.06 0.00 -0.27 0.00 -0.26 0.00 -0.02 0.00 23 1 0.00 0.03 0.00 -0.26 0.00 -0.27 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1022.2489 1053.6149 1071.0824 Red. masses -- 2.7676 1.9945 2.0416 Frc consts -- 1.7040 1.3045 1.3800 IR Inten -- 5.1591 5.9491 97.2743 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.15 0.06 0.17 -0.01 -0.01 -0.01 -0.01 -0.02 2 6 0.05 -0.13 -0.02 -0.07 0.04 0.05 -0.03 0.00 0.04 3 6 0.05 0.13 -0.02 0.07 0.04 -0.05 -0.03 0.00 0.04 4 6 0.03 -0.15 0.06 -0.17 -0.01 0.01 -0.01 0.01 -0.02 5 1 0.03 0.17 0.06 -0.25 0.05 -0.38 0.00 0.12 0.05 6 1 0.05 0.32 0.23 -0.02 -0.13 0.44 -0.03 -0.10 -0.06 7 1 0.03 -0.17 0.06 0.25 0.05 0.38 0.00 -0.12 0.05 8 1 0.05 -0.32 0.23 0.02 -0.13 -0.44 -0.03 0.10 -0.06 9 6 -0.11 -0.11 -0.07 -0.03 -0.02 -0.06 0.01 0.03 0.00 10 1 0.03 -0.07 -0.21 0.00 -0.01 -0.08 -0.05 0.08 0.01 11 6 -0.11 0.11 -0.07 0.03 -0.02 0.06 0.01 -0.03 0.00 12 1 0.03 0.07 -0.21 0.00 -0.01 0.08 -0.05 -0.08 0.01 13 1 0.15 0.17 0.33 -0.13 0.07 0.06 0.14 -0.03 -0.08 14 1 0.15 -0.17 0.33 0.13 0.07 -0.06 0.14 0.03 -0.08 15 6 0.01 0.02 0.00 0.03 -0.01 0.03 -0.04 0.11 -0.03 16 1 -0.01 0.13 0.09 0.06 0.00 0.03 0.29 0.50 0.16 17 6 0.01 -0.02 0.00 -0.03 -0.01 -0.03 -0.04 -0.11 -0.03 18 1 -0.01 -0.13 0.09 -0.06 0.00 -0.03 0.29 -0.50 0.16 19 8 0.01 0.00 0.01 0.02 0.01 0.01 0.08 0.00 0.06 20 8 0.01 0.00 0.01 -0.02 0.01 -0.01 0.08 0.00 0.06 21 6 -0.03 0.00 -0.03 0.00 -0.02 0.00 -0.12 0.00 -0.13 22 1 -0.03 0.00 -0.03 0.00 0.02 0.00 -0.12 0.00 -0.11 23 1 -0.01 0.00 -0.02 0.00 0.05 0.00 -0.09 0.00 -0.11 31 32 33 A A A Frequencies -- 1095.2416 1111.4626 1158.0964 Red. masses -- 3.1509 1.7231 1.4830 Frc consts -- 2.2269 1.2541 1.1719 IR Inten -- 0.6333 0.6261 6.9877 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.01 0.02 0.11 0.05 0.00 0.00 0.00 2 6 0.02 -0.01 -0.02 -0.04 0.00 -0.06 0.00 0.00 0.00 3 6 -0.02 -0.01 0.02 -0.04 0.00 -0.06 0.00 0.00 0.00 4 6 0.04 0.00 -0.01 0.02 -0.11 0.05 0.00 0.00 0.00 5 1 0.05 -0.01 0.08 0.03 0.24 0.11 -0.01 -0.03 -0.02 6 1 0.01 0.05 -0.09 0.01 0.16 0.12 0.01 0.03 0.02 7 1 -0.05 -0.01 -0.08 0.03 -0.24 0.11 -0.01 0.03 -0.02 8 1 -0.01 0.05 0.09 0.01 -0.16 0.12 0.01 -0.03 0.02 9 6 0.02 0.01 0.01 0.04 0.10 0.03 0.00 0.00 0.00 10 1 -0.01 0.01 0.02 -0.13 0.47 -0.10 0.01 -0.02 0.01 11 6 -0.02 0.01 -0.01 0.04 -0.10 0.03 0.00 0.00 0.00 12 1 0.01 0.01 -0.02 -0.13 -0.47 -0.10 0.01 0.02 0.01 13 1 0.04 -0.03 -0.01 -0.10 -0.03 -0.31 -0.02 0.00 -0.02 14 1 -0.04 -0.03 0.01 -0.10 0.03 -0.31 -0.02 0.00 -0.02 15 6 0.13 0.00 0.21 0.01 -0.01 0.00 -0.02 -0.01 -0.01 16 1 0.59 -0.12 -0.04 -0.03 -0.03 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 -0.58 -0.12 0.04 -0.03 0.03 0.00 -0.02 0.01 -0.01 19 8 0.10 0.04 0.10 -0.01 0.00 0.00 -0.02 0.01 0.05 20 8 -0.10 0.04 -0.10 -0.01 0.00 0.00 -0.02 -0.01 0.05 21 6 0.00 -0.12 0.00 0.01 0.00 0.01 0.12 0.00 -0.14 22 1 0.00 0.16 0.00 0.01 0.00 0.01 0.27 0.00 0.65 23 1 0.00 0.19 0.00 0.01 0.00 0.01 -0.61 0.00 -0.29 34 35 36 A A A Frequencies -- 1184.5122 1184.7505 1206.1411 Red. masses -- 1.1413 1.1724 1.8395 Frc consts -- 0.9435 0.9695 1.5767 IR Inten -- 47.0592 0.1135 208.1149 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 -0.01 -0.01 -0.01 0.02 0.00 0.01 2 6 0.02 0.00 0.01 0.04 -0.04 0.05 -0.01 0.01 0.00 3 6 0.02 0.00 0.01 -0.04 -0.04 -0.05 -0.01 -0.01 0.00 4 6 -0.01 0.02 0.00 0.01 -0.01 0.01 0.02 0.00 0.01 5 1 0.02 0.03 0.05 0.00 -0.10 -0.04 -0.07 -0.27 -0.20 6 1 -0.06 -0.28 -0.19 -0.02 -0.07 -0.05 0.02 0.01 0.02 7 1 0.02 -0.02 0.05 0.01 -0.10 0.05 -0.07 0.27 -0.20 8 1 -0.06 0.29 -0.19 0.01 -0.05 0.03 0.02 -0.01 0.02 9 6 -0.01 0.02 -0.01 -0.02 0.03 -0.02 0.00 0.01 0.00 10 1 -0.16 0.36 -0.15 -0.17 0.38 -0.15 -0.10 0.23 -0.09 11 6 -0.01 -0.02 -0.01 0.02 0.03 0.02 0.00 -0.01 0.00 12 1 -0.18 -0.39 -0.16 0.16 0.34 0.14 -0.10 -0.23 -0.09 13 1 0.20 0.02 0.39 -0.29 -0.05 -0.44 0.10 0.00 0.18 14 1 0.17 -0.02 0.34 0.30 -0.05 0.47 0.10 0.00 0.18 15 6 0.03 0.01 0.01 0.00 0.00 0.00 -0.06 -0.05 -0.05 16 1 0.00 0.03 0.05 0.00 0.00 0.00 -0.31 -0.31 -0.18 17 6 0.03 -0.01 0.01 0.00 0.00 0.00 -0.06 0.05 -0.05 18 1 0.00 -0.03 0.05 0.00 -0.01 0.01 -0.31 0.31 -0.18 19 8 -0.03 0.00 -0.02 0.00 0.00 0.00 0.10 0.02 0.08 20 8 -0.03 0.00 -0.02 0.00 0.00 0.00 0.10 -0.02 0.08 21 6 0.04 0.00 0.01 0.00 0.00 0.00 -0.09 0.00 -0.06 22 1 0.04 0.00 0.06 0.00 0.02 0.00 -0.09 0.00 -0.09 23 1 -0.05 0.00 -0.01 0.00 -0.02 0.00 0.03 0.00 -0.03 37 38 39 A A A Frequencies -- 1207.9824 1236.3023 1298.8932 Red. masses -- 1.0527 1.1799 1.0918 Frc consts -- 0.9051 1.0626 1.0853 IR Inten -- 0.0160 22.1244 3.1931 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 0.00 0.00 0.05 -0.01 -0.02 2 6 0.00 0.00 0.00 0.04 -0.01 -0.02 0.02 0.00 -0.01 3 6 0.00 0.00 0.00 0.04 0.01 -0.02 -0.02 0.00 0.01 4 6 0.00 0.00 0.00 -0.04 0.00 0.00 -0.05 -0.01 0.02 5 1 0.00 0.01 0.00 0.10 0.41 0.33 0.04 0.51 0.21 6 1 0.00 -0.01 0.00 -0.06 -0.22 -0.21 -0.07 -0.40 -0.14 7 1 0.00 0.01 0.00 0.10 -0.41 0.33 -0.04 0.51 -0.21 8 1 0.00 -0.01 0.00 -0.06 0.22 -0.21 0.07 -0.40 0.14 9 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 10 1 0.00 -0.01 0.00 0.05 -0.14 0.05 -0.02 0.02 0.00 11 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 12 1 0.00 -0.01 0.00 0.05 0.14 0.05 0.02 0.02 0.00 13 1 0.01 0.00 0.01 -0.10 0.02 -0.03 -0.01 -0.01 -0.04 14 1 -0.01 0.00 -0.01 -0.10 -0.02 -0.03 0.01 -0.01 0.04 15 6 0.00 0.00 -0.01 -0.01 -0.01 -0.03 0.01 0.01 0.01 16 1 -0.02 -0.03 -0.02 -0.21 -0.15 -0.07 -0.03 -0.05 -0.02 17 6 0.00 0.00 0.01 -0.01 0.01 -0.03 -0.01 0.01 -0.01 18 1 0.02 -0.03 0.02 -0.21 0.15 -0.07 0.03 -0.05 0.02 19 8 -0.02 0.01 0.02 0.03 0.01 0.03 0.00 0.00 0.00 20 8 0.02 0.01 -0.02 0.03 -0.01 0.03 0.00 0.00 0.00 21 6 0.00 -0.03 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 22 1 0.00 0.71 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 23 1 0.00 -0.70 0.00 -0.02 0.00 -0.02 0.00 0.03 0.00 40 41 42 A A A Frequencies -- 1307.2528 1318.6892 1371.3459 Red. masses -- 1.2654 1.9473 1.3132 Frc consts -- 1.2741 1.9951 1.4551 IR Inten -- 0.0001 6.0283 0.8600 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.01 0.12 0.08 0.02 0.08 0.06 2 6 0.00 0.00 0.00 -0.05 -0.02 -0.10 0.02 -0.01 0.03 3 6 0.00 0.00 0.00 -0.05 0.02 -0.10 -0.02 -0.01 -0.03 4 6 0.00 0.00 0.01 0.01 -0.12 0.08 -0.02 0.08 -0.06 5 1 0.01 0.05 0.03 -0.07 -0.23 -0.17 -0.08 -0.24 -0.19 6 1 -0.01 -0.04 -0.01 -0.09 -0.42 -0.34 -0.06 -0.36 -0.27 7 1 -0.01 0.05 -0.03 -0.07 0.23 -0.17 0.08 -0.24 0.18 8 1 0.01 -0.04 0.01 -0.09 0.42 -0.34 0.06 -0.36 0.27 9 6 0.00 0.00 0.00 0.05 -0.05 0.05 0.02 -0.04 0.02 10 1 -0.01 0.01 0.00 0.09 -0.14 0.09 -0.11 0.24 -0.09 11 6 0.00 0.00 0.00 0.05 0.05 0.05 -0.02 -0.04 -0.02 12 1 0.01 0.01 0.00 0.09 0.14 0.09 0.11 0.24 0.09 13 1 0.00 0.00 0.00 0.02 0.02 -0.02 0.17 -0.01 0.28 14 1 0.00 0.00 0.00 0.02 -0.02 -0.02 -0.17 -0.01 -0.28 15 6 -0.06 -0.06 -0.05 -0.02 -0.03 0.01 0.00 0.00 0.00 16 1 0.38 0.46 0.23 0.16 0.08 0.04 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 -0.38 0.46 -0.23 0.16 -0.08 0.04 0.00 0.00 0.00 19 8 0.01 0.03 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 20 8 -0.01 0.03 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.25 0.00 -0.01 0.00 -0.03 0.00 -0.03 0.00 23 1 0.00 -0.28 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 43 44 45 A A A Frequencies -- 1403.4337 1453.8152 1464.4736 Red. masses -- 1.5893 2.5654 1.3329 Frc consts -- 1.8444 3.1947 1.6842 IR Inten -- 2.7757 81.0209 4.2184 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 -0.09 0.01 0.07 0.00 0.00 0.01 0.00 2 6 0.04 0.04 0.09 0.02 -0.05 0.08 0.00 0.00 0.00 3 6 -0.04 0.04 -0.09 0.02 0.05 0.08 0.00 0.00 0.00 4 6 0.03 -0.05 0.09 0.01 -0.07 0.00 0.00 0.01 0.00 5 1 0.07 0.16 0.11 -0.02 -0.24 -0.17 0.02 -0.02 0.01 6 1 0.01 0.24 0.16 -0.07 -0.20 -0.11 -0.02 -0.05 0.00 7 1 -0.07 0.16 -0.11 -0.02 0.24 -0.17 -0.02 -0.02 -0.01 8 1 -0.01 0.24 -0.16 -0.07 0.20 -0.11 0.02 -0.05 0.00 9 6 0.01 -0.06 0.00 -0.03 0.06 -0.03 0.00 0.00 0.00 10 1 -0.20 0.39 -0.16 0.05 -0.07 0.00 0.00 -0.01 0.01 11 6 -0.01 -0.06 0.00 -0.04 -0.06 -0.03 0.00 0.00 0.00 12 1 0.20 0.39 0.16 0.05 0.07 0.00 0.00 -0.01 -0.01 13 1 0.21 0.05 0.30 -0.04 0.03 -0.27 -0.01 0.00 0.00 14 1 -0.21 0.05 -0.30 -0.04 -0.03 -0.27 0.01 0.00 0.00 15 6 0.00 0.00 0.00 0.07 0.21 0.01 -0.04 -0.03 -0.03 16 1 -0.01 0.00 0.01 -0.39 -0.15 -0.17 0.10 0.14 0.05 17 6 0.00 0.00 0.00 0.07 -0.21 0.01 0.04 -0.03 0.03 18 1 0.01 0.00 -0.01 -0.39 0.15 -0.17 -0.10 0.14 -0.05 19 8 0.00 0.00 0.00 -0.02 0.03 0.00 -0.04 0.02 -0.03 20 8 0.00 0.00 0.00 -0.02 -0.03 0.00 0.04 0.02 0.03 21 6 0.00 -0.01 0.00 0.02 0.00 0.02 0.00 -0.12 0.00 22 1 0.00 0.04 0.00 0.02 0.00 -0.01 0.00 0.64 0.00 23 1 0.00 0.04 0.00 -0.02 0.00 0.01 0.00 0.70 0.00 46 47 48 A A A Frequencies -- 1482.7935 1521.1306 1540.2695 Red. masses -- 1.9117 1.1015 1.2958 Frc consts -- 2.4764 1.5017 1.8112 IR Inten -- 17.0700 1.3316 6.2179 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.01 -0.01 0.04 -0.04 -0.01 0.04 -0.05 2 6 -0.09 0.00 -0.12 0.01 -0.01 0.01 0.02 -0.02 0.02 3 6 -0.09 0.00 -0.12 -0.01 -0.01 -0.01 0.02 0.02 0.02 4 6 0.01 0.03 0.01 0.01 0.04 0.04 -0.01 -0.04 -0.05 5 1 0.06 0.05 0.10 0.36 -0.25 0.21 0.35 -0.26 0.18 6 1 0.01 0.09 0.17 -0.23 -0.26 0.37 -0.23 -0.26 0.34 7 1 0.06 -0.05 0.10 -0.36 -0.25 -0.21 0.35 0.26 0.18 8 1 0.01 -0.09 0.17 0.23 -0.26 -0.37 -0.23 0.26 0.34 9 6 0.02 0.11 0.03 -0.02 0.01 -0.02 -0.02 0.06 -0.02 10 1 0.20 -0.23 0.18 0.02 -0.06 0.01 0.03 -0.05 0.02 11 6 0.02 -0.11 0.03 0.02 0.01 0.02 -0.02 -0.06 -0.02 12 1 0.20 0.23 0.18 -0.02 -0.06 -0.01 0.03 0.05 0.02 13 1 0.30 0.00 0.41 0.02 -0.01 0.02 0.00 0.02 -0.03 14 1 0.30 0.00 0.41 -0.02 -0.01 -0.02 0.00 -0.02 -0.03 15 6 0.01 0.07 0.00 0.00 0.00 0.00 -0.01 -0.06 -0.01 16 1 -0.11 -0.04 -0.06 -0.01 -0.01 0.00 0.06 0.03 0.05 17 6 0.01 -0.07 0.00 0.00 0.00 0.00 -0.01 0.06 -0.01 18 1 -0.11 0.04 -0.06 0.01 -0.01 0.00 0.06 -0.03 0.05 19 8 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 20 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 21 6 0.01 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 22 1 0.00 0.00 -0.01 0.00 -0.03 0.00 -0.01 0.00 -0.08 23 1 -0.01 0.00 0.00 0.00 -0.02 0.00 -0.09 0.00 -0.02 49 50 51 A A A Frequencies -- 1559.5596 1583.0275 1601.6580 Red. masses -- 2.9900 1.0960 3.6470 Frc consts -- 4.2847 1.6183 5.5122 IR Inten -- 8.0920 7.1362 1.9658 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.03 0.00 -0.01 0.00 -0.02 0.00 -0.03 2 6 0.05 -0.08 0.06 0.00 0.00 0.00 0.14 -0.08 0.17 3 6 0.05 0.08 0.06 0.00 0.00 0.00 -0.14 -0.08 -0.17 4 6 0.01 -0.01 0.03 0.00 0.01 0.00 0.02 0.00 0.03 5 1 -0.28 0.09 -0.22 -0.04 0.03 -0.03 -0.11 0.06 -0.09 6 1 0.14 0.07 -0.37 0.03 0.04 -0.03 0.04 0.01 -0.23 7 1 -0.28 -0.09 -0.22 -0.04 -0.03 -0.03 0.11 0.06 0.09 8 1 0.14 -0.07 -0.37 0.03 -0.04 -0.03 -0.04 0.01 0.23 9 6 -0.07 0.22 -0.05 0.00 0.00 0.00 -0.16 0.12 -0.16 10 1 0.15 -0.21 0.10 0.00 0.00 0.00 0.09 -0.45 0.04 11 6 -0.07 -0.22 -0.05 0.00 0.00 0.00 0.15 0.12 0.16 12 1 0.15 0.21 0.10 0.00 0.00 0.00 -0.09 -0.45 -0.04 13 1 0.06 0.09 0.02 0.00 0.00 0.00 0.14 -0.10 0.25 14 1 0.06 -0.09 0.02 0.00 0.00 0.00 -0.14 -0.10 -0.25 15 6 0.00 -0.13 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 16 1 0.09 0.06 0.14 0.00 0.00 -0.01 0.02 0.00 -0.01 17 6 0.00 0.13 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 18 1 0.09 -0.06 0.14 0.00 0.00 -0.01 -0.02 0.00 0.01 19 8 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 20 8 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 21 6 -0.01 0.00 -0.01 0.06 0.00 0.06 0.00 0.00 0.00 22 1 0.00 0.00 0.04 -0.09 0.00 -0.68 0.00 0.00 0.00 23 1 0.03 0.00 0.00 -0.70 0.00 -0.12 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3017.3640 3020.9989 3036.2972 Red. masses -- 1.0737 1.0553 1.0696 Frc consts -- 5.7594 5.6744 5.8095 IR Inten -- 20.5677 106.8239 72.4643 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.04 0.00 0.00 0.00 -0.02 -0.02 0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 -0.02 -0.04 0.00 0.00 0.00 -0.02 0.02 0.04 5 1 0.46 0.22 -0.47 0.02 0.01 -0.01 0.45 0.21 -0.45 6 1 -0.12 0.04 -0.02 -0.04 0.01 -0.01 -0.19 0.07 -0.04 7 1 -0.46 0.22 0.47 0.02 -0.01 -0.01 0.45 -0.21 -0.45 8 1 0.12 0.04 0.02 -0.04 -0.01 -0.01 -0.19 -0.07 -0.04 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 14 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 -0.01 0.01 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 0.01 0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 -0.03 0.00 -0.06 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.52 0.00 -0.12 -0.01 0.00 0.00 23 1 0.00 0.00 0.00 -0.19 0.00 0.82 0.01 0.00 -0.05 55 56 57 A A A Frequencies -- 3061.2323 3069.1606 3087.4351 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1581 6.0496 6.1419 IR Inten -- 86.3299 7.6705 35.9463 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.06 0.02 -0.01 -0.06 0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.06 0.02 0.01 -0.06 -0.02 0.00 5 1 0.00 0.00 0.00 0.07 0.04 -0.08 0.12 0.07 -0.14 6 1 -0.06 0.02 -0.02 0.62 -0.25 0.18 0.60 -0.24 0.18 7 1 0.00 0.00 0.00 -0.06 0.04 0.08 0.12 -0.07 -0.14 8 1 -0.06 -0.02 -0.02 -0.62 -0.24 -0.18 0.60 0.24 0.18 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 14 1 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.03 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.08 0.00 -0.06 0.00 0.00 0.00 0.01 0.00 -0.01 22 1 -0.83 0.00 0.15 0.00 0.00 0.00 -0.05 0.00 0.01 23 1 -0.09 0.00 0.50 0.00 0.00 0.00 -0.02 0.00 0.09 58 59 60 A A A Frequencies -- 3153.4979 3159.2628 3171.8908 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3509 6.3937 6.4744 IR Inten -- 4.9095 5.8048 49.5667 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.04 0.00 -0.01 0.05 0.00 0.01 -0.04 0.00 3 6 -0.01 -0.04 0.00 -0.01 -0.05 0.00 -0.01 -0.04 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 6 1 -0.02 0.01 -0.01 0.03 -0.01 0.01 -0.01 0.00 -0.01 7 1 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.01 8 1 0.02 0.01 0.01 0.03 0.01 0.01 0.01 0.00 0.01 9 6 0.02 0.02 0.03 -0.01 -0.01 -0.02 -0.02 -0.02 -0.03 10 1 -0.25 -0.25 -0.35 0.15 0.15 0.21 0.25 0.25 0.36 11 6 -0.02 0.02 -0.03 -0.01 0.01 -0.02 0.02 -0.02 0.03 12 1 0.25 -0.25 0.35 0.15 -0.15 0.21 -0.25 0.25 -0.36 13 1 0.05 0.50 -0.04 0.07 0.63 -0.06 0.05 0.49 -0.04 14 1 -0.05 0.50 0.04 0.07 -0.63 -0.06 -0.05 0.49 0.04 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 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 -- 3185.8105 3290.8772 3307.6185 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9543 7.0984 IR Inten -- 30.7640 0.0868 1.5908 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.32 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.03 -0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.03 0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.02 0.04 -0.05 -0.02 0.04 -0.05 16 1 0.00 0.00 0.00 0.18 -0.43 0.53 0.17 -0.43 0.52 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 -0.18 -0.43 -0.53 0.18 0.44 0.53 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 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 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 944.864491782.119561902.47534 X 0.99987 0.00000 0.01598 Y 0.00000 1.00000 -0.00006 Z -0.01598 0.00006 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 509181.4 (Joules/Mol) 121.69727 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.73 177.31 194.41 248.84 287.57 (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 1364.64 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 1738.02 1778.76 1868.82 1880.84 1897.30 1973.06 2019.23 2091.71 2107.05 2133.41 2188.56 2216.10 2243.86 2277.62 2304.43 4341.31 4346.54 4368.55 4404.43 4415.83 4442.12 4537.17 4545.47 4563.64 4583.67 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 0.431458D-73 -73.365062 -168.929297 Total V=0 0.691112D+16 15.839548 36.471908 Vib (Bot) 0.913482D-87 -87.039300 -200.415395 Vib (Bot) 1 0.208396D+01 0.318889 0.734269 Vib (Bot) 2 0.165695D+01 0.219310 0.504980 Vib (Bot) 3 0.150678D+01 0.178049 0.409974 Vib (Bot) 4 0.116406D+01 0.065975 0.151913 Vib (Bot) 5 0.997663D+00 -0.001016 -0.002340 Vib (Bot) 6 0.800992D+00 -0.096372 -0.221904 Vib (Bot) 7 0.691204D+00 -0.160394 -0.369320 Vib (Bot) 8 0.492642D+00 -0.307469 -0.707973 Vib (Bot) 9 0.321382D+00 -0.492979 -1.135126 Vib (Bot) 10 0.293817D+00 -0.531924 -1.224800 Vib (Bot) 11 0.253665D+00 -0.595739 -1.371740 Vib (Bot) 12 0.251806D+00 -0.598935 -1.379098 Vib (V=0) 0.146322D+03 2.165310 4.985810 Vib (V=0) 1 0.264310D+01 0.422114 0.971953 Vib (V=0) 2 0.223075D+01 0.348451 0.802337 Vib (V=0) 3 0.208757D+01 0.319641 0.736001 Vib (V=0) 4 0.176690D+01 0.247212 0.569226 Vib (V=0) 5 0.161594D+01 0.208426 0.479920 Vib (V=0) 6 0.144424D+01 0.159639 0.367583 Vib (V=0) 7 0.135309D+01 0.131327 0.302391 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 0.640706D+06 5.806659 13.370327 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007194 -0.000005331 0.000014779 2 6 0.000021227 0.000006966 -0.000004472 3 6 0.000004278 -0.000011305 0.000000066 4 6 -0.000006780 0.000006497 0.000009395 5 1 0.000003677 0.000001544 0.000000916 6 1 0.000008156 -0.000005121 -0.000010128 7 1 0.000003370 -0.000001186 0.000001486 8 1 0.000010657 0.000005530 -0.000008623 9 6 -0.000008856 0.000012806 -0.000005420 10 1 -0.000000170 0.000001132 -0.000000664 11 6 0.000004962 -0.000010789 -0.000002168 12 1 0.000000411 -0.000000638 -0.000001317 13 1 -0.000000329 -0.000000033 -0.000005304 14 1 -0.000005025 -0.000000787 -0.000002424 15 6 0.000009433 0.000030043 0.000010895 16 1 -0.000000255 0.000002015 0.000000880 17 6 -0.000015282 -0.000032023 0.000019249 18 1 0.000005813 -0.000001941 -0.000004386 19 8 0.000017117 0.000053309 0.000016424 20 8 0.000011987 -0.000052336 0.000018326 21 6 -0.000045769 0.000000756 -0.000040069 22 1 -0.000001092 0.000000925 -0.000003416 23 1 -0.000010336 -0.000000033 -0.000004023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053309 RMS 0.000014905 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000045222 RMS 0.000006233 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 --- 0.41327 0.41739 0.43944 Eigenvectors required to have negative eigenvalues: R11 R7 D77 D79 D82 1 -0.56552 -0.56525 -0.16958 0.16957 0.14497 D86 D75 D73 R20 D46 1 -0.14493 -0.11839 0.11837 0.11437 -0.11053 Angle between quadratic step and forces= 81.76 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027962 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86313 0.00000 0.00000 0.00004 0.00004 2.86316 R2 2.94449 0.00000 0.00000 0.00005 0.00005 2.94454 R3 2.07661 0.00000 0.00000 -0.00001 -0.00001 2.07660 R4 2.07028 0.00000 0.00000 0.00001 0.00001 2.07028 R5 2.62030 0.00001 0.00000 -0.00001 -0.00001 2.62029 R6 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R7 4.37615 -0.00001 0.00000 -0.00024 -0.00024 4.37591 R8 2.86317 0.00000 0.00000 -0.00001 -0.00001 2.86316 R9 2.62037 0.00000 0.00000 -0.00007 -0.00007 2.62029 R10 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R11 4.37512 -0.00001 0.00000 0.00076 0.00076 4.37588 R12 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R13 2.07026 0.00000 0.00000 0.00002 0.00002 2.07028 R14 4.44356 0.00000 0.00000 -0.00240 -0.00240 4.44116 R15 4.44361 -0.00001 0.00000 -0.00245 -0.00245 4.44115 R16 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R17 2.66027 -0.00001 0.00000 0.00000 0.00000 2.66027 R18 2.05658 0.00000 0.00000 0.00000 0.00000 2.05659 R19 2.03576 0.00000 0.00000 -0.00002 -0.00002 2.03574 R20 2.62524 0.00000 0.00000 0.00001 0.00001 2.62525 R21 2.63229 -0.00002 0.00000 -0.00008 -0.00008 2.63220 R22 2.03573 0.00000 0.00000 0.00001 0.00001 2.03574 R23 2.63218 -0.00001 0.00000 0.00002 0.00002 2.63220 R24 2.69198 -0.00004 0.00000 -0.00019 -0.00019 2.69179 R25 2.69195 -0.00005 0.00000 -0.00015 -0.00015 2.69179 R26 2.07492 0.00000 0.00000 -0.00001 -0.00001 2.07491 R27 2.07616 0.00000 0.00000 0.00002 0.00002 2.07618 A1 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A2 1.87942 0.00000 0.00000 0.00004 0.00004 1.87947 A3 1.91111 -0.00001 0.00000 -0.00011 -0.00011 1.91100 A4 1.90727 0.00000 0.00000 0.00001 0.00001 1.90728 A5 1.94890 0.00000 0.00000 0.00003 0.00003 1.94893 A6 1.84424 0.00000 0.00000 0.00004 0.00004 1.84427 A7 2.09873 0.00000 0.00000 0.00004 0.00004 2.09878 A8 2.01644 0.00000 0.00000 0.00000 0.00000 2.01644 A9 1.63578 0.00000 0.00000 0.00000 0.00000 1.63578 A10 2.08088 0.00000 0.00000 -0.00006 -0.00006 2.08081 A11 1.72726 0.00000 0.00000 0.00007 0.00007 1.72733 A12 1.73925 0.00000 0.00000 -0.00001 -0.00001 1.73924 A13 2.09862 0.00000 0.00000 0.00015 0.00015 2.09877 A14 2.01639 0.00000 0.00000 0.00005 0.00005 2.01644 A15 1.63602 0.00000 0.00000 -0.00023 -0.00023 1.63579 A16 2.08084 0.00000 0.00000 -0.00003 -0.00003 2.08081 A17 1.72747 0.00000 0.00000 -0.00013 -0.00013 1.72734 A18 1.73926 0.00000 0.00000 -0.00002 -0.00002 1.73924 A19 1.96753 0.00000 0.00000 -0.00002 -0.00002 1.96752 A20 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A21 1.94889 0.00000 0.00000 0.00004 0.00004 1.94893 A22 1.87938 0.00000 0.00000 0.00008 0.00008 1.87947 A23 1.91111 -0.00001 0.00000 -0.00011 -0.00011 1.91100 A24 1.84426 0.00000 0.00000 0.00001 0.00001 1.84427 A25 2.15588 -0.00001 0.00000 -0.00020 -0.00020 2.15568 A26 2.15581 -0.00001 0.00000 -0.00013 -0.00013 2.15568 A27 2.09937 0.00000 0.00000 0.00001 0.00001 2.09938 A28 2.06744 0.00000 0.00000 -0.00003 -0.00003 2.06741 A29 2.09054 0.00000 0.00000 0.00000 0.00000 2.09053 A30 2.06736 0.00000 0.00000 0.00005 0.00005 2.06741 A31 2.09941 0.00000 0.00000 -0.00002 -0.00002 2.09938 A32 2.09055 0.00000 0.00000 -0.00001 -0.00001 2.09053 A33 1.54434 0.00000 0.00000 -0.00020 -0.00020 1.54414 A34 1.86443 0.00000 0.00000 -0.00013 -0.00013 1.86430 A35 1.86558 0.00001 0.00000 -0.00001 -0.00001 1.86557 A36 2.21836 0.00000 0.00000 0.00017 0.00017 2.21853 A37 1.99447 0.00000 0.00000 0.00005 0.00005 1.99452 A38 1.90227 -0.00001 0.00000 0.00000 0.00000 1.90228 A39 1.86420 0.00000 0.00000 0.00009 0.00009 1.86429 A40 1.54400 0.00000 0.00000 0.00014 0.00014 1.54413 A41 1.86553 0.00001 0.00000 0.00005 0.00005 1.86557 A42 2.21854 0.00000 0.00000 0.00000 0.00000 2.21853 A43 1.90239 -0.00001 0.00000 -0.00011 -0.00011 1.90228 A44 1.99458 0.00000 0.00000 -0.00006 -0.00006 1.99452 A45 1.86545 0.00001 0.00000 -0.00001 -0.00001 1.86544 A46 1.86547 0.00000 0.00000 -0.00003 -0.00003 1.86544 A47 1.87431 0.00001 0.00000 0.00001 0.00001 1.87432 A48 1.91613 0.00000 0.00000 0.00002 0.00002 1.91615 A49 1.91788 0.00000 0.00000 0.00000 0.00000 1.91789 A50 1.91616 0.00000 0.00000 -0.00001 -0.00001 1.91615 A51 1.91792 0.00000 0.00000 -0.00003 -0.00003 1.91789 A52 1.92090 0.00000 0.00000 0.00001 0.00001 1.92092 A53 1.05485 0.00001 0.00000 0.00068 0.00068 1.05553 A54 1.82350 0.00000 0.00000 0.00048 0.00048 1.82398 A55 1.82356 0.00000 0.00000 0.00042 0.00042 1.82398 D1 -0.56915 0.00000 0.00000 -0.00006 -0.00006 -0.56920 D2 3.01199 0.00000 0.00000 0.00001 0.00001 3.01200 D3 1.22216 0.00000 0.00000 0.00003 0.00003 1.22219 D4 1.53600 0.00000 0.00000 -0.00002 -0.00002 1.53598 D5 -1.16605 0.00000 0.00000 0.00005 0.00005 -1.16600 D6 -2.95589 0.00000 0.00000 0.00007 0.00007 -2.95581 D7 -2.75002 0.00000 0.00000 -0.00001 -0.00001 -2.75003 D8 0.83112 0.00000 0.00000 0.00006 0.00006 0.83118 D9 -0.95872 0.00000 0.00000 0.00008 0.00008 -0.95864 D10 -0.00025 0.00000 0.00000 0.00024 0.00024 -0.00001 D11 2.08884 0.00000 0.00000 0.00034 0.00034 2.08917 D12 -2.16037 0.00001 0.00000 0.00037 0.00037 -2.16000 D13 -2.08937 0.00000 0.00000 0.00018 0.00018 -2.08919 D14 -0.00029 0.00000 0.00000 0.00028 0.00028 -0.00001 D15 2.03369 0.00000 0.00000 0.00032 0.00032 2.03400 D16 2.15987 -0.00001 0.00000 0.00011 0.00011 2.15998 D17 -2.03423 0.00000 0.00000 0.00021 0.00021 -2.03402 D18 -0.00026 0.00000 0.00000 0.00025 0.00025 -0.00001 D19 1.77089 0.00000 0.00000 0.00036 0.00036 1.77125 D20 -0.42073 0.00000 0.00000 0.00043 0.00043 -0.42031 D21 -2.49260 0.00000 0.00000 0.00038 0.00038 -2.49223 D22 -2.78340 0.00000 0.00000 -0.00010 -0.00010 -2.78350 D23 0.60094 0.00000 0.00000 -0.00001 -0.00001 0.60092 D24 -0.09738 0.00000 0.00000 -0.00016 -0.00016 -0.09753 D25 -2.99622 0.00000 0.00000 -0.00007 -0.00007 -2.99629 D26 1.76008 0.00000 0.00000 -0.00015 -0.00015 1.75993 D27 -1.13877 0.00000 0.00000 -0.00006 -0.00006 -1.13883 D28 -1.13272 0.00000 0.00000 -0.00002 -0.00002 -1.13274 D29 2.90780 0.00000 0.00000 -0.00009 -0.00009 2.90771 D30 0.90162 -0.00001 0.00000 -0.00008 -0.00008 0.90154 D31 0.98648 0.00000 0.00000 0.00003 0.00003 0.98652 D32 -1.25618 0.00000 0.00000 -0.00003 -0.00003 -1.25622 D33 3.02082 -0.00001 0.00000 -0.00002 -0.00002 3.02080 D34 3.11377 0.00000 0.00000 -0.00002 -0.00002 3.11376 D35 0.87111 0.00000 0.00000 -0.00008 -0.00008 0.87102 D36 -1.13507 -0.00001 0.00000 -0.00007 -0.00007 -1.13514 D37 0.56960 0.00000 0.00000 -0.00039 -0.00039 0.56921 D38 -1.53553 0.00000 0.00000 -0.00044 -0.00044 -1.53597 D39 2.75048 0.00000 0.00000 -0.00044 -0.00044 2.75004 D40 -3.01201 0.00000 0.00000 0.00001 0.00001 -3.01200 D41 1.16604 0.00000 0.00000 -0.00004 -0.00004 1.16600 D42 -0.83114 0.00000 0.00000 -0.00004 -0.00004 -0.83118 D43 -1.22206 0.00000 0.00000 -0.00012 -0.00012 -1.22219 D44 2.95599 0.00000 0.00000 -0.00017 -0.00017 2.95582 D45 0.95881 0.00000 0.00000 -0.00017 -0.00017 0.95864 D46 -0.60126 0.00000 0.00000 0.00033 0.00033 -0.60093 D47 2.78322 0.00000 0.00000 0.00028 0.00028 2.78350 D48 2.99640 0.00000 0.00000 -0.00011 -0.00011 2.99630 D49 0.09770 0.00000 0.00000 -0.00016 -0.00016 0.09754 D50 1.13882 0.00000 0.00000 0.00002 0.00002 1.13883 D51 -1.75989 0.00000 0.00000 -0.00004 -0.00004 -1.75992 D52 -2.90789 0.00000 0.00000 0.00017 0.00017 -2.90771 D53 1.13265 0.00000 0.00000 0.00009 0.00009 1.13274 D54 -0.90170 0.00001 0.00000 0.00016 0.00016 -0.90155 D55 1.25612 0.00000 0.00000 0.00009 0.00009 1.25621 D56 -0.98653 0.00000 0.00000 0.00001 0.00001 -0.98652 D57 -3.02088 0.00001 0.00000 0.00008 0.00008 -3.02080 D58 -0.87119 0.00000 0.00000 0.00017 0.00017 -0.87103 D59 -3.11385 0.00000 0.00000 0.00009 0.00009 -3.11376 D60 1.13499 0.00001 0.00000 0.00015 0.00015 1.13514 D61 0.42112 0.00000 0.00000 -0.00080 -0.00080 0.42032 D62 -1.77052 0.00000 0.00000 -0.00072 -0.00072 -1.77123 D63 2.49301 0.00000 0.00000 -0.00077 -0.00077 2.49224 D64 0.45492 0.00000 0.00000 -0.00050 -0.00050 0.45443 D65 -1.26693 0.00000 0.00000 -0.00085 -0.00085 -1.26778 D66 -0.45509 0.00000 0.00000 0.00066 0.00066 -0.45443 D67 1.26665 0.00000 0.00000 0.00111 0.00111 1.26777 D68 0.00014 0.00000 0.00000 -0.00014 -0.00014 0.00000 D69 2.90011 0.00000 0.00000 -0.00009 -0.00009 2.90002 D70 -2.89997 0.00000 0.00000 -0.00005 -0.00005 -2.90002 D71 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D72 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D73 1.76553 0.00000 0.00000 0.00025 0.00025 1.76578 D74 -2.00969 -0.00001 0.00000 -0.00006 -0.00006 -2.00976 D75 -1.76608 0.00000 0.00000 0.00029 0.00029 -1.76579 D76 -0.00056 0.00000 0.00000 0.00055 0.00055 -0.00001 D77 2.50740 0.00000 0.00000 0.00024 0.00024 2.50764 D78 2.00985 0.00000 0.00000 -0.00009 -0.00009 2.00976 D79 -2.50781 0.00001 0.00000 0.00017 0.00017 -2.50765 D80 0.00014 0.00000 0.00000 -0.00014 -0.00014 0.00000 D81 1.91049 0.00000 0.00000 -0.00049 -0.00049 1.91001 D82 -2.69509 0.00000 0.00000 -0.00071 -0.00071 -2.69579 D83 -0.09860 0.00000 0.00000 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File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 14:47:29 2018.