Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 756. 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 15-Dec-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise2\exo_TS_ICR_frame21_B3L .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 -1.14551 0.41796 0. H -0.55087 0.96308 -0.7261 C -1.1454 -0.98838 0.00007 H -0.55063 -1.53348 -0.72595 C -2.07465 -1.64007 0.80364 H -2.23386 -2.71396 0.71086 C -2.07491 1.06958 0.80353 H -2.23433 2.14342 0.71064 C -2.46576 0.48525 2.13702 H -3.45709 0.87514 2.44397 H -1.74695 0.85699 2.89695 C -2.46581 -1.05572 2.13701 H -1.74722 -1.4275 2.89714 H -3.45724 -1.44557 2.44371 C -3.79716 0.41536 -0.29353 H -3.53722 1.13156 -1.04968 C -3.79711 -0.9855 -0.29379 H -3.53663 -1.7015 -1.04994 O -4.86632 0.87972 0.50404 O -4.86616 -1.45034 0.50357 C -5.53023 -0.28545 1.06168 H -5.38725 -0.28566 2.14989 H -6.57218 -0.28546 0.71477 Add virtual bond connecting atoms C15 and C7 Dist= 4.05D+00. Add virtual bond connecting atoms C17 and C5 Dist= 4.05D+00. Add virtual bond connecting atoms H22 and H10 Dist= 4.29D+00. Add virtual bond connecting atoms H22 and H14 Dist= 4.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0853 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4063 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3907 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0853 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.3907 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0896 calculate D2E/DX2 analytically ! ! R7 R(5,12) 1.5074 calculate D2E/DX2 analytically ! ! R8 R(5,17) 2.1447 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0896 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.5075 calculate D2E/DX2 analytically ! ! R11 R(7,15) 2.1442 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1086 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1101 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.541 calculate D2E/DX2 analytically ! ! R15 R(10,22) 2.2714 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.1101 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.1086 calculate D2E/DX2 analytically ! ! R18 R(14,22) 2.2708 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(15,19) 1.4124 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.0734 calculate D2E/DX2 analytically ! ! R23 R(17,20) 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) 1.0976 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.0982 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.1489 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.1547 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 117.9421 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 120.1482 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 117.9436 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 121.1544 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 120.6844 calculate D2E/DX2 analytically ! ! A8 A(3,5,12) 120.1882 calculate D2E/DX2 analytically ! ! A9 A(3,5,17) 95.6215 calculate D2E/DX2 analytically ! ! A10 A(6,5,12) 114.8009 calculate D2E/DX2 analytically ! ! A11 A(6,5,17) 98.0411 calculate D2E/DX2 analytically ! ! A12 A(12,5,17) 97.2325 calculate D2E/DX2 analytically ! ! A13 A(1,7,8) 120.685 calculate D2E/DX2 analytically ! ! A14 A(1,7,9) 120.1829 calculate D2E/DX2 analytically ! ! A15 A(1,7,15) 95.6356 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 114.8032 calculate D2E/DX2 analytically ! ! A17 A(8,7,15) 98.0224 calculate D2E/DX2 analytically ! ! A18 A(9,7,15) 97.2424 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 109.9052 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 107.9304 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 112.8072 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.7656 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.5895 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.5657 calculate D2E/DX2 analytically ! ! A25 A(9,10,22) 122.9763 calculate D2E/DX2 analytically ! ! A26 A(5,12,9) 112.8079 calculate D2E/DX2 analytically ! ! A27 A(5,12,13) 107.9309 calculate D2E/DX2 analytically ! ! A28 A(5,12,14) 109.9042 calculate D2E/DX2 analytically ! ! A29 A(9,12,13) 109.565 calculate D2E/DX2 analytically ! ! A30 A(9,12,14) 110.5906 calculate D2E/DX2 analytically ! ! A31 A(13,12,14) 105.7648 calculate D2E/DX2 analytically ! ! A32 A(12,14,22) 123.0025 calculate D2E/DX2 analytically ! ! A33 A(7,15,16) 87.8416 calculate D2E/DX2 analytically ! ! A34 A(7,15,17) 107.7687 calculate D2E/DX2 analytically ! ! A35 A(7,15,19) 102.6376 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 131.8409 calculate D2E/DX2 analytically ! ! A37 A(16,15,19) 111.206 calculate D2E/DX2 analytically ! ! A38 A(17,15,19) 109.2025 calculate D2E/DX2 analytically ! ! A39 A(5,17,15) 107.7665 calculate D2E/DX2 analytically ! ! A40 A(5,17,18) 87.8215 calculate D2E/DX2 analytically ! ! A41 A(5,17,20) 102.6257 calculate D2E/DX2 analytically ! ! A42 A(15,17,18) 131.8475 calculate D2E/DX2 analytically ! ! A43 A(15,17,20) 109.2075 calculate D2E/DX2 analytically ! ! A44 A(18,17,20) 111.2134 calculate D2E/DX2 analytically ! ! A45 A(15,19,21) 107.4026 calculate D2E/DX2 analytically ! ! A46 A(17,20,21) 107.4009 calculate D2E/DX2 analytically ! ! A47 A(19,21,20) 106.673 calculate D2E/DX2 analytically ! ! A48 A(19,21,22) 108.7409 calculate D2E/DX2 analytically ! ! A49 A(19,21,23) 108.2062 calculate D2E/DX2 analytically ! ! A50 A(20,21,22) 108.7402 calculate D2E/DX2 analytically ! ! A51 A(20,21,23) 108.2047 calculate D2E/DX2 analytically ! ! A52 A(22,21,23) 115.8994 calculate D2E/DX2 analytically ! ! A53 A(10,22,14) 61.4493 calculate D2E/DX2 analytically ! ! A54 A(10,22,21) 103.825 calculate D2E/DX2 analytically ! ! A55 A(14,22,21) 103.8332 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0031 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -170.1677 calculate D2E/DX2 analytically ! ! D3 D(7,1,3,4) 170.1704 calculate D2E/DX2 analytically ! ! D4 D(7,1,3,5) -0.0004 calculate D2E/DX2 analytically ! ! D5 D(2,1,7,8) 0.7925 calculate D2E/DX2 analytically ! ! D6 D(2,1,7,9) -154.6355 calculate D2E/DX2 analytically ! ! D7 D(2,1,7,15) 103.597 calculate D2E/DX2 analytically ! ! D8 D(3,1,7,8) -169.2709 calculate D2E/DX2 analytically ! ! D9 D(3,1,7,9) 35.3011 calculate D2E/DX2 analytically ! ! D10 D(3,1,7,15) -66.4663 calculate D2E/DX2 analytically ! ! D11 D(1,3,5,6) 169.2728 calculate D2E/DX2 analytically ! ! D12 D(1,3,5,12) -35.2933 calculate D2E/DX2 analytically ! ! D13 D(1,3,5,17) 66.4551 calculate D2E/DX2 analytically ! ! D14 D(4,3,5,6) -0.7941 calculate D2E/DX2 analytically ! ! D15 D(4,3,5,12) 154.6398 calculate D2E/DX2 analytically ! ! D16 D(4,3,5,17) -103.6118 calculate D2E/DX2 analytically ! ! D17 D(3,5,12,9) 33.613 calculate D2E/DX2 analytically ! ! D18 D(3,5,12,13) -87.5787 calculate D2E/DX2 analytically ! ! D19 D(3,5,12,14) 157.532 calculate D2E/DX2 analytically ! ! D20 D(6,5,12,9) -169.5819 calculate D2E/DX2 analytically ! ! D21 D(6,5,12,13) 69.2264 calculate D2E/DX2 analytically ! ! D22 D(6,5,12,14) -45.6629 calculate D2E/DX2 analytically ! ! D23 D(17,5,12,9) -67.2266 calculate D2E/DX2 analytically ! ! D24 D(17,5,12,13) 171.5816 calculate D2E/DX2 analytically ! ! D25 D(17,5,12,14) 56.6924 calculate D2E/DX2 analytically ! ! D26 D(3,5,17,15) -58.273 calculate D2E/DX2 analytically ! ! D27 D(3,5,17,18) 75.2684 calculate D2E/DX2 analytically ! ! D28 D(3,5,17,20) -173.4743 calculate D2E/DX2 analytically ! ! D29 D(6,5,17,15) 179.6017 calculate D2E/DX2 analytically ! ! D30 D(6,5,17,18) -46.8568 calculate D2E/DX2 analytically ! ! D31 D(6,5,17,20) 64.4004 calculate D2E/DX2 analytically ! ! D32 D(12,5,17,15) 63.1811 calculate D2E/DX2 analytically ! ! D33 D(12,5,17,18) -163.2775 calculate D2E/DX2 analytically ! ! D34 D(12,5,17,20) -52.0202 calculate D2E/DX2 analytically ! ! D35 D(1,7,9,10) -157.554 calculate D2E/DX2 analytically ! ! D36 D(1,7,9,11) 87.5555 calculate D2E/DX2 analytically ! ! D37 D(1,7,9,12) -33.6362 calculate D2E/DX2 analytically ! ! D38 D(8,7,9,10) 45.6467 calculate D2E/DX2 analytically ! ! D39 D(8,7,9,11) -69.2437 calculate D2E/DX2 analytically ! ! D40 D(8,7,9,12) 169.5645 calculate D2E/DX2 analytically ! ! D41 D(15,7,9,10) -56.693 calculate D2E/DX2 analytically ! ! D42 D(15,7,9,11) -171.5834 calculate D2E/DX2 analytically ! ! D43 D(15,7,9,12) 67.2248 calculate D2E/DX2 analytically ! ! D44 D(1,7,15,16) -75.2907 calculate D2E/DX2 analytically ! ! D45 D(1,7,15,17) 58.2524 calculate D2E/DX2 analytically ! ! D46 D(1,7,15,19) 173.4545 calculate D2E/DX2 analytically ! ! D47 D(8,7,15,16) 46.8345 calculate D2E/DX2 analytically ! ! D48 D(8,7,15,17) -179.6224 calculate D2E/DX2 analytically ! ! D49 D(8,7,15,19) -64.4203 calculate D2E/DX2 analytically ! ! D50 D(9,7,15,16) 163.2558 calculate D2E/DX2 analytically ! ! D51 D(9,7,15,17) -63.2011 calculate D2E/DX2 analytically ! ! D52 D(9,7,15,19) 52.001 calculate D2E/DX2 analytically ! ! D53 D(7,9,10,22) 98.6462 calculate D2E/DX2 analytically ! ! D54 D(11,9,10,22) -145.0935 calculate D2E/DX2 analytically ! ! D55 D(12,9,10,22) -26.5529 calculate D2E/DX2 analytically ! ! D56 D(7,9,12,5) 0.0149 calculate D2E/DX2 analytically ! ! D57 D(7,9,12,13) 120.2734 calculate D2E/DX2 analytically ! ! D58 D(7,9,12,14) -123.5249 calculate D2E/DX2 analytically ! ! D59 D(10,9,12,5) 123.5546 calculate D2E/DX2 analytically ! ! D60 D(10,9,12,13) -116.1869 calculate D2E/DX2 analytically ! ! D61 D(10,9,12,14) 0.0148 calculate D2E/DX2 analytically ! ! D62 D(11,9,12,5) -120.2429 calculate D2E/DX2 analytically ! ! D63 D(11,9,12,13) 0.0155 calculate D2E/DX2 analytically ! ! D64 D(11,9,12,14) 116.2172 calculate D2E/DX2 analytically ! ! D65 D(9,10,22,14) 29.1269 calculate D2E/DX2 analytically ! ! D66 D(9,10,22,21) -69.2927 calculate D2E/DX2 analytically ! ! D67 D(5,12,14,22) -98.6552 calculate D2E/DX2 analytically ! ! D68 D(9,12,14,22) 26.5449 calculate D2E/DX2 analytically ! ! D69 D(13,12,14,22) 145.0848 calculate D2E/DX2 analytically ! ! D70 D(12,14,22,10) -29.1249 calculate D2E/DX2 analytically ! ! D71 D(12,14,22,21) 69.2811 calculate D2E/DX2 analytically ! ! D72 D(7,15,17,5) 0.012 calculate D2E/DX2 analytically ! ! D73 D(7,15,17,18) -103.4843 calculate D2E/DX2 analytically ! ! D74 D(7,15,17,20) 110.7862 calculate D2E/DX2 analytically ! ! D75 D(16,15,17,5) 103.536 calculate D2E/DX2 analytically ! ! D76 D(16,15,17,18) 0.0398 calculate D2E/DX2 analytically ! ! D77 D(16,15,17,20) -145.6898 calculate D2E/DX2 analytically ! ! D78 D(19,15,17,5) -110.7749 calculate D2E/DX2 analytically ! ! D79 D(19,15,17,18) 145.7289 calculate D2E/DX2 analytically ! ! D80 D(19,15,17,20) -0.0006 calculate D2E/DX2 analytically ! ! D81 D(7,15,19,21) -112.0837 calculate D2E/DX2 analytically ! ! D82 D(16,15,19,21) 155.303 calculate D2E/DX2 analytically ! ! D83 D(17,15,19,21) 2.0752 calculate D2E/DX2 analytically ! ! D84 D(5,17,20,21) 112.0786 calculate D2E/DX2 analytically ! ! D85 D(15,17,20,21) -2.0741 calculate D2E/DX2 analytically ! ! D86 D(18,17,20,21) -155.3333 calculate D2E/DX2 analytically ! ! D87 D(15,19,21,20) -3.2824 calculate D2E/DX2 analytically ! ! D88 D(15,19,21,22) 113.832 calculate D2E/DX2 analytically ! ! D89 D(15,19,21,23) -119.5023 calculate D2E/DX2 analytically ! ! D90 D(17,20,21,19) 3.282 calculate D2E/DX2 analytically ! ! D91 D(17,20,21,22) -113.8329 calculate D2E/DX2 analytically ! ! D92 D(17,20,21,23) 119.5029 calculate D2E/DX2 analytically ! ! D93 D(19,21,22,10) -26.1406 calculate D2E/DX2 analytically ! ! D94 D(19,21,22,14) -89.634 calculate D2E/DX2 analytically ! ! D95 D(20,21,22,10) 89.6471 calculate D2E/DX2 analytically ! ! D96 D(20,21,22,14) 26.1538 calculate D2E/DX2 analytically ! ! D97 D(23,21,22,10) -148.2481 calculate D2E/DX2 analytically ! ! D98 D(23,21,22,14) 148.2586 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 -1.145511 0.417957 0.000000 2 1 0 -0.550874 0.963077 -0.726098 3 6 0 -1.145402 -0.988380 0.000073 4 1 0 -0.550633 -1.533476 -0.725946 5 6 0 -2.074646 -1.640072 0.803636 6 1 0 -2.233856 -2.713960 0.710856 7 6 0 -2.074906 1.069578 0.803527 8 1 0 -2.234333 2.143424 0.710640 9 6 0 -2.465762 0.485249 2.137019 10 1 0 -3.457095 0.875136 2.443972 11 1 0 -1.746951 0.856992 2.896954 12 6 0 -2.465809 -1.055717 2.137013 13 1 0 -1.747223 -1.427498 2.897144 14 1 0 -3.457238 -1.445566 2.443705 15 6 0 -3.797157 0.415357 -0.293532 16 1 0 -3.537225 1.131557 -1.049677 17 6 0 -3.797107 -0.985503 -0.293791 18 1 0 -3.536626 -1.701495 -1.049942 19 8 0 -4.866321 0.879721 0.504041 20 8 0 -4.866164 -1.450339 0.503574 21 6 0 -5.530226 -0.285450 1.061677 22 1 0 -5.387253 -0.285663 2.149892 23 1 0 -6.572185 -0.285464 0.714768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085342 0.000000 3 C 1.406337 2.165403 0.000000 4 H 2.165403 2.496553 1.085349 0.000000 5 C 2.396791 3.382063 1.390651 2.161851 0.000000 6 H 3.390976 4.291604 2.160456 2.508223 1.089583 7 C 1.390698 2.161890 2.396812 3.382098 2.709650 8 H 2.160504 2.508280 3.390999 4.291645 3.788006 9 C 2.512855 3.477435 2.912297 3.992435 2.539266 10 H 3.394913 4.301534 3.845681 4.929230 3.305774 11 H 2.991124 3.816852 3.487001 4.502324 3.274858 12 C 2.912340 3.992482 2.512871 3.477454 1.507439 13 H 3.487292 4.502664 2.991326 3.817046 2.129594 14 H 3.845581 4.929114 3.394841 4.301484 2.153885 15 C 2.667845 3.320461 3.014712 3.811148 2.897518 16 H 2.707645 3.008551 3.364064 4.015835 3.640856 17 C 3.014461 3.810759 2.667940 3.320636 2.144686 18 H 3.363315 4.014914 2.707216 3.008215 2.361548 19 O 3.783082 4.488126 4.193927 5.095248 3.772607 20 O 4.193730 5.094938 3.782987 4.488033 2.814002 21 C 4.565924 5.435890 4.565939 5.435946 3.720567 22 H 4.807233 5.763786 4.807165 5.763712 3.823636 23 H 5.518558 6.315943 5.518592 6.316034 4.697948 6 7 8 9 10 6 H 0.000000 7 C 3.788009 0.000000 8 H 4.857384 1.089583 0.000000 9 C 3.510365 1.507451 2.199468 0.000000 10 H 4.169126 2.153907 2.471465 1.108591 0.000000 11 H 4.215187 2.129597 2.583102 1.110128 1.769213 12 C 2.199431 2.539265 3.510360 1.540966 2.192046 13 H 2.582954 3.275057 4.215396 2.180066 2.903644 14 H 2.471488 3.305598 4.168916 2.192060 2.320702 15 C 3.639413 2.144223 2.537124 2.772197 2.796599 16 H 4.425635 2.361479 2.412492 3.423562 3.503963 17 C 2.537840 2.897144 3.638864 3.137583 3.327602 18 H 2.413028 3.640167 4.424818 4.010651 4.341980 19 O 4.459505 2.813847 2.926942 2.930002 2.397764 20 O 2.927243 3.772410 4.459209 3.489495 3.340427 21 C 4.109354 3.720481 4.109205 3.337855 2.748740 22 H 4.232182 3.823744 4.232353 3.021520 2.271442 23 H 4.971791 4.697822 4.971567 4.413559 3.747122 11 12 13 14 15 11 H 0.000000 12 C 2.180074 0.000000 13 H 2.284490 1.110129 0.000000 14 H 2.903840 1.108591 1.769205 0.000000 15 C 3.818061 3.137530 4.216486 3.327318 0.000000 16 H 4.342391 4.010872 5.032918 4.341852 1.073435 17 C 4.216489 2.772380 3.818305 2.796615 1.400860 18 H 5.032572 3.423501 4.342410 3.503908 2.262984 19 O 3.931541 3.489266 4.558396 3.339876 1.412398 20 O 4.558677 2.930112 3.931602 2.397750 2.293246 21 C 4.357360 3.337710 4.357100 2.748299 2.308950 22 H 3.887874 3.021255 3.887414 2.270828 2.998359 23 H 5.417566 4.413433 5.417312 3.746726 3.034567 16 17 18 19 20 16 H 0.000000 17 C 2.262928 0.000000 18 H 2.833052 1.073433 0.000000 19 O 2.060087 2.293211 3.293270 0.000000 20 O 3.293153 1.412355 2.060137 2.330060 0.000000 21 C 3.230755 2.308911 3.230876 1.452361 1.452386 22 H 3.958328 2.998321 3.958325 2.082862 2.082875 23 H 3.785789 3.034519 3.786022 2.076544 2.076546 21 22 23 21 C 0.000000 22 H 1.097567 0.000000 23 H 1.098191 1.861087 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.023398 0.703198 -0.702572 2 1 0 2.618035 1.248318 -1.428670 3 6 0 2.023507 -0.703139 -0.702499 4 1 0 2.618276 -1.248235 -1.428518 5 6 0 1.094263 -1.354831 0.101064 6 1 0 0.935053 -2.428719 0.008284 7 6 0 1.094003 1.354819 0.100955 8 1 0 0.934576 2.428665 0.008068 9 6 0 0.703147 0.770490 1.434447 10 1 0 -0.288186 1.160377 1.741400 11 1 0 1.421958 1.142233 2.194382 12 6 0 0.703100 -0.770476 1.434441 13 1 0 1.421686 -1.142257 2.194572 14 1 0 -0.288329 -1.160325 1.741133 15 6 0 -0.628248 0.700598 -0.996104 16 1 0 -0.368316 1.416798 -1.752249 17 6 0 -0.628198 -0.700262 -0.996363 18 1 0 -0.367717 -1.416254 -1.752514 19 8 0 -1.697412 1.164962 -0.198531 20 8 0 -1.697255 -1.165098 -0.198998 21 6 0 -2.361317 -0.000209 0.359105 22 1 0 -2.218344 -0.000422 1.447320 23 1 0 -3.403276 -0.000223 0.012196 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000213 1.0978125 1.0231903 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 3.823667715258 1.328852109528 -1.327669037361 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 3.823667715258 1.328852109528 -1.327669037361 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 3.823667715258 1.328852109528 -1.327669037361 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.823667715258 1.328852109528 -1.327669037361 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 4.947368691322 2.358979730807 -2.699795402997 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 4.947368691322 2.358979730807 -2.699795402997 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 3.823873959627 -1.328739670995 -1.327531087353 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 8 SP 3 bf 19 - 22 3.823873959627 -1.328739670995 -1.327531087353 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 9 SP 1 bf 23 - 26 3.823873959627 -1.328739670995 -1.327531087353 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 3.823873959627 -1.328739670995 -1.327531087353 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 4.947824584370 -2.358821715382 -2.699508164625 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 4.947824584370 -2.358821715382 -2.699508164625 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 13 S 6 bf 35 - 35 2.067857411439 -2.560259248573 0.190982913167 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 14 SP 3 bf 36 - 39 2.067857411439 -2.560259248573 0.190982913167 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 15 SP 1 bf 40 - 43 2.067857411439 -2.560259248573 0.190982913167 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 16 D 1 bf 44 - 49 2.067857411439 -2.560259248573 0.190982913167 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 1.766994315583 -4.589613495878 0.015654122558 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 1.766994315583 -4.589613495878 0.015654122558 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 19 S 6 bf 52 - 52 2.067365573559 2.560237167352 0.190776933018 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 20 SP 3 bf 53 - 56 2.067365573559 2.560237167352 0.190776933018 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 21 SP 1 bf 57 - 60 2.067365573559 2.560237167352 0.190776933018 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 22 D 1 bf 61 - 66 2.067365573559 2.560237167352 0.190776933018 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 1.766092003619 4.589511986293 0.015245941713 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 1.766092003619 4.589511986293 0.015245941713 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 1.328754885947 1.456015312415 2.710711613412 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 1.328754885947 1.456015312415 2.710711613412 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 1.328754885947 1.456015312415 2.710711613412 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 1.328754885947 1.456015312415 2.710711613412 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 -0.544593063796 2.192794778937 3.290768719080 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 -0.544593063796 2.192794778937 3.290768719080 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 2.687110747410 2.158507909282 4.146780642207 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 2.687110747410 2.158507909282 4.146780642207 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 1.328666358334 -1.455988407682 2.710700275056 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 34 SP 3 bf 89 - 92 1.328666358334 -1.455988407682 2.710700275056 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 35 SP 1 bf 93 - 96 1.328666358334 -1.455988407682 2.710700275056 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 1.328666358334 -1.455988407682 2.710700275056 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 2.686597171109 -2.158552544085 4.147139690172 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 2.686597171109 -2.158552544085 4.147139690172 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -0.544862858623 -2.192696437130 3.290264162203 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 -0.544862858623 -2.192696437130 3.290264162203 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -1.187217025615 1.323938323395 -1.882364128599 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 -1.187217025615 1.323938323395 -1.882364128599 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 -1.187217025615 1.323938323395 -1.882364128599 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -1.187217025615 1.323938323395 -1.882364128599 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 -0.696016867001 2.677360228603 -3.311271095350 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 -0.696016867001 2.677360228603 -3.311271095350 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 47 S 6 bf 124 - 124 -1.187122276117 -1.323303427110 -1.882853567667 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 -1.187122276117 -1.323303427110 -1.882853567667 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 -1.187122276117 -1.323303427110 -1.882853567667 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 50 D 1 bf 133 - 138 -1.187122276117 -1.323303427110 -1.882853567667 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -0.694884388777 -2.676332171508 -3.311771872775 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 -0.694884388777 -2.676332171508 -3.311771872775 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -3.207644264000 2.201458908493 -0.375169587615 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 -3.207644264000 2.201458908493 -0.375169587615 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 -3.207644264000 2.201458908493 -0.375169587615 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -3.207644264000 2.201458908493 -0.375169587615 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 -3.207347139228 -2.201716364669 -0.376052089719 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 -3.207347139228 -2.201716364669 -0.376052089719 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 -3.207347139228 -2.201716364669 -0.376052089719 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 -3.207347139228 -2.201716364669 -0.376052089719 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -4.462242673342 -0.000395304221 0.678609734223 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 -4.462242673342 -0.000395304221 0.678609734223 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 -4.462242673342 -0.000395304221 0.678609734223 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -4.462242673342 -0.000395304221 0.678609734223 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -4.192062858905 -0.000797789026 2.735038057921 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 -4.192062858905 -0.000797789026 2.735038057921 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -6.431259825035 -0.000421956149 0.023046731190 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 -6.431259825035 -0.000421956149 0.023046731190 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 660.4912999477 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) = -500.481865813 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= 1.20D-01 1.25D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.04D-02 3.98D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D-04 1.65D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.80D-07 6.73D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.15D-10 2.39D-06. 60 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 3.00D-13 5.88D-08. 2 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.71D-16 1.78D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 392 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 -10.29325 -10.24124 -10.24071 Alpha occ. eigenvalues -- -10.18820 -10.18818 -10.18051 -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 -0.61237 -0.59943 Alpha occ. eigenvalues -- -0.58712 -0.52754 -0.51145 -0.49356 -0.47095 Alpha occ. eigenvalues -- -0.44315 -0.44293 -0.43499 -0.40647 -0.39956 Alpha occ. eigenvalues -- -0.38839 -0.38588 -0.37218 -0.35579 -0.34716 Alpha occ. eigenvalues -- -0.32446 -0.31752 -0.31366 -0.27944 -0.20260 Alpha occ. eigenvalues -- -0.18388 Alpha virt. eigenvalues -- 0.00073 0.01775 0.08054 0.10705 0.11392 Alpha virt. eigenvalues -- 0.12098 0.12598 0.13278 0.14452 0.14639 Alpha virt. eigenvalues -- 0.16447 0.16840 0.17584 0.19158 0.19228 Alpha virt. eigenvalues -- 0.20307 0.22877 0.23537 0.24293 0.25297 Alpha virt. eigenvalues -- 0.30958 0.31384 0.32789 0.35849 0.43747 Alpha virt. eigenvalues -- 0.47155 0.47590 0.49325 0.51332 0.52268 Alpha virt. eigenvalues -- 0.54236 0.54441 0.55283 0.56183 0.57467 Alpha virt. eigenvalues -- 0.60550 0.61899 0.63676 0.64622 0.67781 Alpha virt. eigenvalues -- 0.68827 0.70862 0.72264 0.74505 0.77136 Alpha virt. eigenvalues -- 0.77857 0.80105 0.80766 0.81615 0.83404 Alpha virt. eigenvalues -- 0.85086 0.85167 0.85699 0.88176 0.88272 Alpha virt. eigenvalues -- 0.88865 0.89390 0.89601 0.91400 0.92472 Alpha virt. eigenvalues -- 0.94192 0.95261 1.00793 1.01481 1.02673 Alpha virt. eigenvalues -- 1.03801 1.09770 1.09868 1.12961 1.18742 Alpha virt. eigenvalues -- 1.18867 1.22327 1.23678 1.28180 1.29232 Alpha virt. eigenvalues -- 1.37840 1.37965 1.42830 1.44450 1.45099 Alpha virt. eigenvalues -- 1.48261 1.50280 1.51872 1.53107 1.62214 Alpha virt. eigenvalues -- 1.64706 1.66557 1.71389 1.73663 1.77198 Alpha virt. eigenvalues -- 1.77558 1.79562 1.85594 1.86278 1.89939 Alpha virt. eigenvalues -- 1.91561 1.93143 1.96922 1.98778 1.99395 Alpha virt. eigenvalues -- 2.00538 2.02754 2.03240 2.05749 2.10419 Alpha virt. eigenvalues -- 2.12864 2.15876 2.16380 2.21804 2.24013 Alpha virt. eigenvalues -- 2.25827 2.27020 2.30435 2.31427 2.32075 Alpha virt. eigenvalues -- 2.38543 2.40982 2.41150 2.44513 2.45768 Alpha virt. eigenvalues -- 2.48409 2.52543 2.54763 2.59563 2.62919 Alpha virt. eigenvalues -- 2.67331 2.69127 2.69856 2.70413 2.73701 Alpha virt. eigenvalues -- 2.75652 2.83401 2.84918 2.85996 2.94538 Alpha virt. eigenvalues -- 3.11852 3.14236 4.01454 4.14538 4.14962 Alpha virt. eigenvalues -- 4.25176 4.27632 4.37383 4.41238 4.46800 Alpha virt. eigenvalues -- 4.51208 4.67792 4.94101 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17044 -19.17043 -10.29325 -10.24124 -10.24071 1 1 C 1S -0.00001 0.00002 -0.00002 -0.00010 0.00004 2 2S -0.00005 0.00012 -0.00008 -0.00018 0.00011 3 2PX 0.00001 0.00001 0.00001 0.00007 -0.00004 4 2PY -0.00001 -0.00001 0.00005 0.00002 0.00001 5 2PZ 0.00000 -0.00003 0.00001 0.00001 0.00003 6 3S 0.00064 -0.00128 0.00029 0.00047 0.00133 7 3PX -0.00031 0.00051 -0.00030 -0.00004 -0.00070 8 3PY -0.00024 0.00001 -0.00026 0.00012 -0.00044 9 3PZ 0.00023 -0.00030 0.00022 -0.00007 0.00075 10 4XX 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 11 4YY 0.00000 0.00002 -0.00003 -0.00007 0.00007 12 4ZZ -0.00001 0.00003 -0.00003 -0.00011 0.00005 13 4XY 0.00000 0.00001 0.00001 -0.00002 0.00001 14 4XZ -0.00001 0.00003 -0.00002 0.00002 -0.00001 15 4YZ 0.00001 -0.00001 0.00000 0.00006 -0.00007 16 2 H 1S 0.00002 0.00002 0.00003 0.00002 0.00003 17 2S 0.00010 -0.00008 0.00014 -0.00020 0.00037 18 3 C 1S 0.00002 0.00000 -0.00002 -0.00010 -0.00004 19 2S 0.00013 -0.00001 -0.00008 -0.00017 -0.00011 20 2PX 0.00001 0.00001 0.00001 0.00007 0.00004 21 2PY 0.00001 0.00002 -0.00005 -0.00002 0.00001 22 2PZ -0.00003 -0.00001 0.00001 0.00001 -0.00003 23 3S -0.00141 0.00026 0.00029 0.00046 -0.00133 24 3PX 0.00058 -0.00016 -0.00030 -0.00004 0.00070 25 3PY -0.00008 0.00023 0.00026 -0.00012 -0.00044 26 3PZ -0.00035 0.00014 0.00022 -0.00007 -0.00075 27 4XX 0.00000 -0.00001 -0.00001 -0.00003 0.00001 28 4YY 0.00002 0.00000 -0.00003 -0.00007 -0.00007 29 4ZZ 0.00004 0.00000 -0.00003 -0.00011 -0.00005 30 4XY -0.00001 -0.00001 -0.00001 0.00002 0.00001 31 4XZ 0.00003 0.00000 -0.00002 0.00002 0.00001 32 4YZ 0.00001 0.00000 0.00000 -0.00006 -0.00007 33 4 H 1S 0.00002 0.00002 0.00003 0.00002 -0.00003 34 2S -0.00010 0.00008 0.00014 -0.00020 -0.00037 35 5 C 1S -0.00002 0.00000 0.00006 -0.00006 -0.00021 36 2S -0.00015 0.00001 0.00018 -0.00046 -0.00109 37 2PX -0.00005 -0.00002 -0.00003 0.00004 -0.00002 38 2PY 0.00000 -0.00001 0.00006 -0.00007 -0.00013 39 2PZ 0.00001 0.00001 0.00002 -0.00005 -0.00017 40 3S 0.00137 -0.00032 -0.00118 0.00187 0.00514 41 3PX 0.00022 0.00013 0.00025 -0.00102 -0.00110 42 3PY 0.00063 -0.00016 -0.00082 0.00045 0.00184 43 3PZ -0.00028 -0.00021 -0.00040 -0.00009 -0.00005 44 4XX 0.00004 0.00000 0.00005 -0.00003 -0.00008 45 4YY 0.00000 0.00000 0.00004 -0.00019 -0.00029 46 4ZZ 0.00001 0.00001 0.00006 -0.00012 -0.00021 47 4XY 0.00002 0.00001 0.00003 -0.00008 -0.00014 48 4XZ -0.00002 0.00001 0.00004 0.00010 0.00015 49 4YZ -0.00001 -0.00001 -0.00002 -0.00003 -0.00007 50 6 H 1S 0.00002 0.00000 -0.00001 -0.00009 -0.00010 51 2S 0.00013 -0.00003 -0.00027 -0.00006 0.00003 52 7 C 1S 0.00001 -0.00002 0.00006 -0.00006 0.00021 53 2S 0.00006 -0.00014 0.00018 -0.00046 0.00109 54 2PX -0.00001 -0.00005 -0.00003 0.00004 0.00002 55 2PY 0.00001 0.00000 -0.00006 0.00007 -0.00013 56 2PZ 0.00000 0.00002 0.00002 -0.00005 0.00017 57 3S -0.00068 0.00123 -0.00117 0.00188 -0.00514 58 3PX 0.00006 0.00025 0.00025 -0.00102 0.00110 59 3PY 0.00033 -0.00056 0.00082 -0.00045 0.00183 60 3PZ -0.00012 -0.00033 -0.00040 -0.00009 0.00005 61 4XX -0.00001 0.00004 0.00005 -0.00003 0.00008 62 4YY 0.00000 0.00000 0.00004 -0.00019 0.00029 63 4ZZ 0.00001 0.00001 0.00006 -0.00012 0.00021 64 4XY 0.00000 -0.00002 -0.00003 0.00008 -0.00014 65 4XZ 0.00002 -0.00001 0.00004 0.00010 -0.00015 66 4YZ 0.00001 0.00002 0.00002 0.00003 -0.00007 67 8 H 1S 0.00000 0.00002 -0.00001 -0.00009 0.00010 68 2S -0.00006 0.00011 -0.00027 -0.00006 -0.00003 69 9 C 1S -0.00002 0.00001 -0.00004 -0.00011 0.00015 70 2S -0.00009 0.00001 -0.00010 -0.00016 0.00035 71 2PX 0.00003 -0.00004 0.00009 0.00013 -0.00014 72 2PY 0.00001 0.00000 0.00007 0.00005 0.00002 73 2PZ 0.00002 -0.00006 0.00002 0.00021 -0.00029 74 3S 0.00074 -0.00011 0.00078 -0.00016 -0.00023 75 3PX -0.00011 -0.00006 -0.00010 -0.00062 0.00159 76 3PY -0.00022 0.00032 -0.00001 -0.00020 0.00098 77 3PZ -0.00040 0.00045 -0.00057 -0.00026 0.00039 78 4XX -0.00003 0.00003 -0.00006 -0.00007 0.00011 79 4YY -0.00001 0.00001 -0.00005 -0.00011 0.00012 80 4ZZ -0.00002 -0.00001 -0.00001 -0.00011 0.00017 81 4XY 0.00001 0.00000 -0.00003 -0.00001 -0.00006 82 4XZ -0.00002 0.00003 -0.00003 0.00001 0.00000 83 4YZ 0.00001 0.00000 -0.00002 -0.00004 -0.00004 84 10 H 1S -0.00007 0.00009 -0.00008 -0.00003 0.00016 85 2S 0.00005 -0.00047 0.00006 -0.00040 0.00042 86 11 H 1S 0.00001 -0.00004 0.00002 0.00005 -0.00012 87 2S 0.00012 -0.00015 0.00017 0.00052 -0.00087 88 12 C 1S 0.00001 -0.00002 -0.00004 -0.00011 -0.00015 89 2S 0.00003 -0.00008 -0.00010 -0.00016 -0.00035 90 2PX -0.00004 0.00002 0.00009 0.00013 0.00014 91 2PY 0.00000 -0.00001 -0.00007 -0.00005 0.00002 92 2PZ -0.00006 0.00000 0.00002 0.00021 0.00029 93 3S -0.00031 0.00068 0.00078 -0.00016 0.00023 94 3PX -0.00002 -0.00012 -0.00010 -0.00062 -0.00159 95 3PY -0.00037 0.00012 0.00001 0.00020 0.00098 96 3PZ 0.00054 -0.00026 -0.00057 -0.00026 -0.00039 97 4XX 0.00004 -0.00002 -0.00006 -0.00007 -0.00011 98 4YY 0.00002 -0.00001 -0.00005 -0.00011 -0.00012 99 4ZZ 0.00000 -0.00002 -0.00001 -0.00011 -0.00017 100 4XY 0.00000 -0.00001 0.00003 0.00001 -0.00006 101 4XZ 0.00003 -0.00001 -0.00003 0.00001 0.00000 102 4YZ 0.00001 -0.00001 0.00002 0.00004 -0.00004 103 13 H 1S -0.00004 0.00000 0.00002 0.00005 0.00012 104 2S -0.00018 0.00007 0.00018 0.00052 0.00087 105 14 H 1S 0.00011 -0.00004 -0.00008 -0.00003 -0.00016 106 2S -0.00047 -0.00008 0.00006 -0.00040 -0.00042 107 15 C 1S 0.00000 0.00001 -0.00014 0.70230 -0.70224 108 2S 0.00004 0.00027 -0.00042 0.03471 -0.03591 109 2PX 0.00008 -0.00024 -0.00001 -0.00033 0.00027 110 2PY -0.00001 0.00015 0.00013 0.00018 0.00017 111 2PZ -0.00004 0.00018 0.00001 0.00059 -0.00072 112 3S 0.00046 -0.00211 0.00097 -0.00796 0.02201 113 3PX -0.00051 0.00092 -0.00065 -0.00011 -0.00052 114 3PY 0.00009 -0.00071 -0.00051 -0.00066 -0.00572 115 3PZ 0.00047 -0.00077 0.00075 -0.00113 0.00434 116 4XX -0.00005 0.00014 0.00006 -0.00636 0.00606 117 4YY -0.00011 0.00008 -0.00004 -0.00638 0.00571 118 4ZZ -0.00004 0.00006 -0.00005 -0.00631 0.00596 119 4XY -0.00001 -0.00009 0.00004 -0.00008 -0.00006 120 4XZ 0.00003 -0.00009 -0.00016 -0.00016 0.00012 121 4YZ 0.00002 0.00008 0.00000 -0.00011 0.00002 122 16 H 1S 0.00003 0.00012 0.00006 -0.00022 0.00016 123 2S 0.00008 0.00008 0.00033 0.00145 -0.00017 124 17 C 1S 0.00001 0.00000 -0.00014 0.70186 0.70268 125 2S 0.00024 0.00011 -0.00042 0.03469 0.03593 126 2PX -0.00026 0.00001 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-0.00201 0.01291 0.00167 0.00070 -0.00466 147 3PX -0.00015 0.00038 -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 0.00118 -0.00813 -0.00017 -0.00020 0.00037 151 4YY 0.00114 -0.00822 -0.00050 -0.00007 0.00044 152 4ZZ 0.00119 -0.00813 -0.00007 -0.00015 0.00042 153 4XY 0.00001 -0.00001 -0.00018 0.00006 -0.00013 154 4XZ 0.00002 0.00005 0.00018 0.00029 -0.00034 155 4YZ 0.00000 0.00001 0.00016 -0.00007 0.00012 156 20 O 1S 0.98285 0.13957 -0.00008 -0.00005 -0.00016 157 2S 0.02545 0.00368 -0.00007 -0.00002 -0.00050 158 2PX 0.00020 0.00003 0.00008 -0.00008 -0.00004 159 2PY 0.00085 0.00011 0.00000 0.00003 -0.00003 160 2PZ -0.00014 0.00000 -0.00006 0.00006 0.00002 161 3S 0.01295 0.00166 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 -0.00813 -0.00113 -0.00017 -0.00020 -0.00037 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1.99238 125 2S 0.70396 126 2PX 0.58745 127 2PY 0.75196 128 2PZ 0.65508 129 3S 0.50407 130 3PX 0.23749 131 3PY 0.17142 132 3PZ 0.27958 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 0.53222 140 2S 0.29826 141 19 O 1S 1.99238 142 2S 0.89918 143 2PX 0.93241 144 2PY 0.94930 145 2PZ 1.01550 146 3S 1.02323 147 3PX 0.52034 148 3PY 0.56556 149 3PZ 0.58458 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 0.93241 159 2PY 0.94935 160 2PZ 1.01545 161 3S 1.02323 162 3PX 0.52032 163 3PY 0.56559 164 3PZ 0.58454 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 0.70870 174 2PY 0.51736 175 2PZ 0.73270 176 3S 0.47412 177 3PX 0.23615 178 3PY 0.10667 179 3PZ 0.25030 180 4XX 0.01193 181 4YY 0.00118 182 4ZZ 0.01379 183 4XY 0.01803 184 4XZ 0.00776 185 4YZ 0.01627 186 22 H 1S 0.53904 187 2S 0.31146 188 23 H 1S 0.53862 189 2S 0.30640 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.926795 0.368706 0.551176 -0.050675 -0.044499 0.007152 2 H 0.368706 0.622236 -0.050670 -0.007450 0.006254 -0.000136 3 C 0.551176 -0.050670 4.926621 0.368701 0.511383 -0.041431 4 H -0.050675 -0.007450 0.368701 0.622241 -0.053713 -0.007466 5 C -0.044499 0.006254 0.511383 -0.053713 5.029728 0.363143 6 H 0.007152 -0.000136 -0.041431 -0.007466 0.363143 0.610284 7 C 0.511312 -0.053713 -0.044479 0.006254 -0.023853 0.000206 8 H -0.041427 -0.007465 0.007152 -0.000136 0.000206 -0.000004 9 C -0.021555 0.005455 -0.030718 -0.000188 -0.035369 0.005444 10 H 0.003919 -0.000192 0.000942 0.000016 0.001754 -0.000175 11 H -0.006114 -0.000043 0.002115 0.000006 0.002047 -0.000125 12 C -0.030721 -0.000187 -0.021565 0.005456 0.375303 -0.050001 13 H 0.002113 0.000006 -0.006111 -0.000043 -0.038348 -0.000812 14 H 0.000943 0.000016 0.003918 -0.000192 -0.034011 -0.000702 15 C -0.034477 0.001183 -0.032981 -0.000001 -0.011951 0.001867 16 H -0.006345 0.000553 0.002518 0.000003 0.001796 -0.000049 17 C -0.033017 -0.000002 -0.034429 0.001182 0.159124 -0.014268 18 H 0.002523 0.000003 -0.006344 0.000553 -0.031320 -0.001367 19 O 0.001073 -0.000032 0.000992 0.000002 -0.000632 -0.000023 20 O 0.000993 0.000002 0.001071 -0.000032 -0.021079 0.001399 21 C -0.000148 0.000000 -0.000148 0.000000 0.000315 -0.000093 22 H -0.000070 0.000000 -0.000070 0.000000 0.000908 0.000011 23 H 0.000013 0.000000 0.000013 0.000000 -0.000132 0.000001 7 8 9 10 11 12 1 C 0.511312 -0.041427 -0.021555 0.003919 -0.006114 -0.030721 2 H -0.053713 -0.007465 0.005455 -0.000192 -0.000043 -0.000187 3 C -0.044479 0.007152 -0.030718 0.000942 0.002115 -0.021565 4 H 0.006254 -0.000136 -0.000188 0.000016 0.000006 0.005456 5 C -0.023853 0.000206 -0.035369 0.001754 0.002047 0.375303 6 H 0.000206 -0.000004 0.005444 -0.000175 -0.000125 -0.050001 7 C 5.029767 0.363140 0.375279 -0.034005 -0.038346 -0.035366 8 H 0.363140 0.610284 -0.049997 -0.000703 -0.000810 0.005444 9 C 0.375279 -0.049997 5.061515 0.352030 0.372519 0.339181 10 H -0.034005 -0.000703 0.352030 0.608690 -0.040770 -0.030481 11 H -0.038346 -0.000810 0.372519 -0.040770 0.604325 -0.032920 12 C -0.035366 0.005444 0.339181 -0.030481 -0.032920 5.061495 13 H 0.002051 -0.000125 -0.032925 0.004662 -0.013179 0.372528 14 H 0.001751 -0.000175 -0.030483 -0.014024 0.004663 0.352017 15 C 0.159182 -0.014289 -0.009670 -0.012449 0.002675 -0.018629 16 H -0.031342 -0.001373 0.001369 0.000687 -0.000098 0.000292 17 C -0.011953 0.001871 -0.018645 0.001400 0.000377 -0.009642 18 H 0.001796 -0.000049 0.000292 -0.000069 0.000006 0.001366 19 O -0.021076 0.001400 -0.007167 0.016353 0.000097 0.001087 20 O -0.000631 -0.000023 0.001088 -0.000047 -0.000035 -0.007169 21 C 0.000315 -0.000094 -0.000419 -0.000779 -0.000022 -0.000421 22 H 0.000909 0.000011 0.000554 -0.001632 0.000046 0.000555 23 H -0.000132 0.000001 0.000098 0.000316 -0.000002 0.000098 13 14 15 16 17 18 1 C 0.002113 0.000943 -0.034477 -0.006345 -0.033017 0.002523 2 H 0.000006 0.000016 0.001183 0.000553 -0.000002 0.000003 3 C -0.006111 0.003918 -0.032981 0.002518 -0.034429 -0.006344 4 H -0.000043 -0.000192 -0.000001 0.000003 0.001182 0.000553 5 C -0.038348 -0.034011 -0.011951 0.001796 0.159124 -0.031320 6 H -0.000812 -0.000702 0.001867 -0.000049 -0.014268 -0.001367 7 C 0.002051 0.001751 0.159182 -0.031342 -0.011953 0.001796 8 H -0.000125 -0.000175 -0.014289 -0.001373 0.001871 -0.000049 9 C -0.032925 -0.030483 -0.009670 0.001369 -0.018645 0.000292 10 H 0.004662 -0.014024 -0.012449 0.000687 0.001400 -0.000069 11 H -0.013179 0.004663 0.002675 -0.000098 0.000377 0.000006 12 C 0.372528 0.352017 -0.018629 0.000292 -0.009642 0.001366 13 H 0.604330 -0.040778 0.000377 0.000006 0.002674 -0.000098 14 H -0.040778 0.608732 0.001400 -0.000069 -0.012458 0.000686 15 C 0.000377 0.001400 4.956517 0.382449 0.452951 -0.039913 16 H 0.000006 -0.000069 0.382449 0.551285 -0.039909 -0.001043 17 C 0.002674 -0.012458 0.452951 -0.039909 4.956465 0.382439 18 H -0.000098 0.000686 -0.039913 -0.001043 0.382439 0.551241 19 O -0.000035 -0.000047 0.209156 -0.037959 -0.032241 0.002415 20 O 0.000097 0.016358 -0.032246 0.002414 0.209175 -0.037948 21 C -0.000022 -0.000780 -0.052134 0.005571 -0.052119 0.005572 22 H 0.000047 -0.001634 0.005197 -0.000368 0.005197 -0.000368 23 H -0.000002 0.000316 0.003054 0.000111 0.003054 0.000111 19 20 21 22 23 1 C 0.001073 0.000993 -0.000148 -0.000070 0.000013 2 H -0.000032 0.000002 0.000000 0.000000 0.000000 3 C 0.000992 0.001071 -0.000148 -0.000070 0.000013 4 H 0.000002 -0.000032 0.000000 0.000000 0.000000 5 C -0.000632 -0.021079 0.000315 0.000908 -0.000132 6 H -0.000023 0.001399 -0.000093 0.000011 0.000001 7 C -0.021076 -0.000631 0.000315 0.000909 -0.000132 8 H 0.001400 -0.000023 -0.000094 0.000011 0.000001 9 C -0.007167 0.001088 -0.000419 0.000554 0.000098 10 H 0.016353 -0.000047 -0.000779 -0.001632 0.000316 11 H 0.000097 -0.000035 -0.000022 0.000046 -0.000002 12 C 0.001087 -0.007169 -0.000421 0.000555 0.000098 13 H -0.000035 0.000097 -0.000022 0.000047 -0.000002 14 H -0.000047 0.016358 -0.000780 -0.001634 0.000316 15 C 0.209156 -0.032246 -0.052134 0.005197 0.003054 16 H -0.037959 0.002414 0.005571 -0.000368 0.000111 17 C -0.032241 0.209175 -0.052119 0.005197 0.003054 18 H 0.002415 -0.037948 0.005572 -0.000368 0.000111 19 O 8.238509 -0.040235 0.246442 -0.047738 -0.037522 20 O -0.040235 8.238466 0.246427 -0.047736 -0.037521 21 C 0.246442 0.246427 4.680557 0.357226 0.364831 22 H -0.047738 -0.047736 0.357226 0.641503 -0.062045 23 H -0.037522 -0.037521 0.364831 -0.062045 0.610359 Mulliken charges: 1 1 C -0.107671 2 H 0.115477 3 C -0.107655 4 H 0.115482 5 C -0.157055 6 H 0.127144 7 C -0.157066 8 H 0.127160 9 C -0.277688 10 H 0.144557 11 H 0.143588 12 C -0.277717 13 H 0.143587 14 H 0.144550 15 C 0.082731 16 H 0.169501 17 C 0.082773 18 H 0.169515 19 O -0.492821 20 O -0.492790 21 C 0.199922 22 H 0.149495 23 H 0.154984 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007806 3 C 0.007827 5 C -0.029911 7 C -0.029906 9 C 0.010456 12 C 0.010419 15 C 0.252232 17 C 0.252288 19 O -0.492821 20 O -0.492790 21 C 0.504401 APT charges: 1 1 C -0.484375 2 H 0.584565 3 C -0.484282 4 H 0.584589 5 C -0.592991 6 H 0.460278 7 C -0.592956 8 H 0.460214 9 C -0.861227 10 H 0.334958 11 H 0.546140 12 C -0.861209 13 H 0.546147 14 H 0.334906 15 C -0.365278 16 H 0.518026 17 C -0.365187 18 H 0.517947 19 O -0.345491 20 O -0.345454 21 C -0.539870 22 H 0.319938 23 H 0.630614 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.100190 3 C 0.100306 5 C -0.132713 7 C -0.132742 9 C 0.019870 12 C 0.019844 15 C 0.152748 17 C 0.152760 19 O -0.345491 20 O -0.345454 21 C 0.410682 Electronic spatial extent (au): = 1390.8458 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3102 Y= -0.0001 Z= -0.2097 Tot= 0.3744 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8580 YY= -66.1588 ZZ= -61.7282 XY= -0.0002 XZ= -2.6011 YZ= -0.0014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2763 YY= -1.5772 ZZ= 2.8535 XY= -0.0002 XZ= -2.6011 YZ= -0.0014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -34.8774 YYY= 0.0019 ZZZ= -2.9514 XYY= 5.2698 XXY= -0.0056 XXZ= 1.4964 XZZ= -3.9434 YZZ= -0.0006 YYZ= -5.0900 XYZ= 0.0033 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.5863 YYYY= -454.7214 ZZZZ= -407.1522 XXXY= 0.0044 XXXZ= -19.5310 YYYX= -0.0068 YYYZ= -0.0045 ZZZX= 0.3734 ZZZY= 0.0029 XXYY= -253.5474 XXZZ= -216.4322 YYZZ= -137.9525 XXYZ= -0.0023 YYXZ= -3.5034 ZZXY= -0.0018 N-N= 6.604912999477D+02 E-N=-2.486036444917D+03 KE= 4.958093434651D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.170440 29.026874 2 O -19.170427 29.026925 3 O -10.293254 15.889667 4 O -10.241241 15.882510 5 O -10.240714 15.893947 6 O -10.188204 15.891115 7 O -10.188175 15.885373 8 O -10.180508 15.882656 9 O -10.180311 15.889292 10 O -10.166795 15.876191 11 O -10.166283 15.886105 12 O -1.088072 2.283556 13 O -0.999384 2.767633 14 O -0.835080 1.394699 15 O -0.760559 1.677528 16 O -0.734134 1.497482 17 O -0.732310 1.513669 18 O -0.641317 1.900746 19 O -0.612373 1.610849 20 O -0.599427 1.542407 21 O -0.587121 1.401537 22 O -0.527542 1.247148 23 O -0.511451 1.103906 24 O -0.493559 1.049542 25 O -0.470952 1.359540 26 O -0.443153 1.027878 27 O -0.442927 1.608387 28 O -0.434992 1.690164 29 O -0.406472 1.392582 30 O -0.399563 1.219046 31 O -0.388387 1.811897 32 O -0.385877 1.223170 33 O -0.372180 1.422862 34 O -0.355789 1.385082 35 O -0.347158 2.473901 36 O -0.324460 1.482237 37 O -0.317520 1.405692 38 O -0.313655 1.774052 39 O -0.279435 1.502737 40 O -0.202597 1.352108 41 O -0.183881 1.751980 42 V 0.000734 1.510794 43 V 0.017746 1.637692 44 V 0.080536 0.954779 45 V 0.107049 1.041240 46 V 0.113916 1.991219 47 V 0.120985 0.961790 48 V 0.125977 1.514241 49 V 0.132781 1.334182 50 V 0.144517 1.273970 51 V 0.146385 1.254263 52 V 0.164470 1.925321 53 V 0.168395 1.646469 54 V 0.175843 1.299168 55 V 0.191581 1.262905 56 V 0.192283 1.997667 57 V 0.203075 1.233110 58 V 0.228771 1.228820 59 V 0.235370 1.167249 60 V 0.242935 1.427185 61 V 0.252969 1.464717 62 V 0.309576 1.689243 63 V 0.313843 1.508038 64 V 0.327892 1.919300 65 V 0.358487 2.545179 66 V 0.437465 1.981488 67 V 0.471552 1.808783 68 V 0.475902 1.813634 69 V 0.493247 1.677270 70 V 0.513322 2.067445 71 V 0.522677 1.954744 72 V 0.542356 2.475998 73 V 0.544413 1.920687 74 V 0.552830 1.951873 75 V 0.561826 2.277094 76 V 0.574674 2.142366 77 V 0.605501 2.269688 78 V 0.618994 1.980498 79 V 0.636761 1.989870 80 V 0.646217 2.490595 81 V 0.677813 2.473521 82 V 0.688266 2.500692 83 V 0.708616 2.479224 84 V 0.722638 2.480991 85 V 0.745055 2.569204 86 V 0.771357 2.526631 87 V 0.778571 2.228521 88 V 0.801053 2.668561 89 V 0.807655 2.458902 90 V 0.816150 2.575187 91 V 0.834043 2.514457 92 V 0.850861 2.703760 93 V 0.851668 2.260994 94 V 0.856990 2.778663 95 V 0.881758 2.806076 96 V 0.882720 2.627023 97 V 0.888646 2.727655 98 V 0.893905 2.460828 99 V 0.896012 2.577755 100 V 0.914005 2.683308 101 V 0.924715 2.583999 102 V 0.941917 2.582443 103 V 0.952608 2.695561 104 V 1.007934 2.239676 105 V 1.014813 2.432047 106 V 1.026734 2.835733 107 V 1.038013 2.336726 108 V 1.097705 3.176040 109 V 1.098684 2.941623 110 V 1.129613 2.461281 111 V 1.187424 2.701447 112 V 1.188667 3.037281 113 V 1.223274 2.411595 114 V 1.236776 2.496446 115 V 1.281800 2.619764 116 V 1.292324 2.575607 117 V 1.378402 2.658449 118 V 1.379652 2.833312 119 V 1.428296 2.612380 120 V 1.444498 2.590159 121 V 1.450994 2.633014 122 V 1.482607 2.611955 123 V 1.502801 2.854219 124 V 1.518724 2.815129 125 V 1.531068 2.760506 126 V 1.622140 2.793523 127 V 1.647065 2.764980 128 V 1.665567 2.877732 129 V 1.713886 2.911194 130 V 1.736629 2.905647 131 V 1.771979 2.929489 132 V 1.775577 3.074882 133 V 1.795623 3.099246 134 V 1.855937 3.224032 135 V 1.862778 3.107678 136 V 1.899391 3.317325 137 V 1.915607 3.229702 138 V 1.931430 3.860270 139 V 1.969216 3.391433 140 V 1.987777 3.402559 141 V 1.993949 3.617270 142 V 2.005377 3.415577 143 V 2.027539 3.666085 144 V 2.032402 3.533156 145 V 2.057492 3.452210 146 V 2.104193 3.470957 147 V 2.128637 3.540937 148 V 2.158761 3.709497 149 V 2.163797 3.695847 150 V 2.218043 3.479228 151 V 2.240135 3.498022 152 V 2.258269 3.596311 153 V 2.270199 3.522947 154 V 2.304352 3.965386 155 V 2.314265 3.629662 156 V 2.320747 3.612399 157 V 2.385426 3.744556 158 V 2.409822 3.825953 159 V 2.411499 3.714469 160 V 2.445131 3.898514 161 V 2.457675 3.856345 162 V 2.484092 3.901037 163 V 2.525429 3.951415 164 V 2.547633 4.030112 165 V 2.595626 4.300161 166 V 2.629189 4.422941 167 V 2.673307 4.227641 168 V 2.691269 4.250878 169 V 2.698556 4.367708 170 V 2.704129 4.335431 171 V 2.737006 4.261348 172 V 2.756523 4.301581 173 V 2.834011 4.415743 174 V 2.849181 4.641372 175 V 2.859958 4.635448 176 V 2.945382 4.770550 177 V 3.118523 4.888205 178 V 3.142361 4.867367 179 V 4.014545 10.856277 180 V 4.145382 10.684748 181 V 4.149617 10.153379 182 V 4.251756 10.325574 183 V 4.276317 10.302886 184 V 4.373831 10.564947 185 V 4.412380 10.414659 186 V 4.467998 10.422249 187 V 4.512079 10.458687 188 V 4.677916 10.784276 189 V 4.941014 11.865115 Total kinetic energy from orbitals= 4.958093434651D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 194.526 0.003 175.145 -1.191 -0.007 128.424 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 0.018758231 -0.018679868 0.000435074 2 1 -0.000350663 0.000823348 -0.002244202 3 6 0.018764256 0.018703184 0.000425505 4 1 -0.000354114 -0.000821694 -0.002243286 5 6 -0.019806090 0.001094401 -0.007015597 6 1 0.004457955 -0.000253166 0.000196496 7 6 -0.019812141 -0.001105537 -0.007040671 8 1 0.004473605 0.000256498 0.000207863 9 6 -0.000888275 0.008985293 0.012537349 10 1 0.008481575 -0.000240391 -0.003088795 11 1 -0.004648857 -0.001710621 -0.004546309 12 6 -0.000887973 -0.008981491 0.012532666 13 1 -0.004648662 0.001710430 -0.004545169 14 1 0.008482560 0.000238176 -0.003086099 15 6 -0.001332449 0.021232100 0.022367413 16 1 -0.003590237 -0.005362580 -0.009558590 17 6 -0.001335024 -0.021262757 0.022360817 18 1 -0.003602953 0.005368207 -0.009555190 19 8 -0.007534759 -0.017449493 -0.001528879 20 8 -0.007544530 0.017453941 -0.001525094 21 6 0.021043543 0.000003601 -0.021555165 22 1 -0.007452240 -0.000000141 -0.001846370 23 1 -0.000672757 -0.000001439 0.008316233 ------------------------------------------------------------------- Cartesian Forces: Max 0.022367413 RMS 0.010077921 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015329213 RMS 0.003644873 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04347 0.00052 0.00057 0.00209 0.00369 Eigenvalues --- 0.00736 0.01351 0.01369 0.01494 0.01591 Eigenvalues --- 0.01864 0.01977 0.02291 0.02366 0.02510 Eigenvalues --- 0.02913 0.03108 0.03317 0.03320 0.03727 Eigenvalues --- 0.04193 0.04291 0.04731 0.05018 0.05281 Eigenvalues --- 0.05302 0.05453 0.05786 0.06217 0.06465 Eigenvalues --- 0.08244 0.08438 0.08848 0.09479 0.11215 Eigenvalues --- 0.11795 0.12189 0.12733 0.15493 0.16232 Eigenvalues --- 0.16925 0.18886 0.23094 0.23915 0.25539 Eigenvalues --- 0.26083 0.27579 0.28274 0.29850 0.30386 Eigenvalues --- 0.31019 0.32082 0.33256 0.33973 0.35163 Eigenvalues --- 0.35182 0.36042 0.36146 0.38801 0.38924 Eigenvalues --- 0.40715 0.40994 0.43344 Eigenvectors required to have negative eigenvalues: R11 R8 D77 D79 D82 1 -0.55211 -0.55202 0.18644 -0.18640 -0.13884 D86 R20 D73 D75 D6 1 0.13879 0.13840 -0.11766 0.11766 0.11477 RFO step: Lambda0=4.436954221D-03 Lambda=-1.42205301D-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)= 0.03190755 RMS(Int)= 0.00050414 Iteration 2 RMS(Cart)= 0.00052602 RMS(Int)= 0.00021435 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021435 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05100 0.00172 0.00000 0.00360 0.00360 2.05460 R2 2.65759 -0.01366 0.00000 -0.00168 -0.00220 2.65539 R3 2.62804 0.01531 0.00000 -0.00361 -0.00386 2.62418 R4 2.05101 0.00172 0.00000 0.00359 0.00359 2.05460 R5 2.62795 0.01533 0.00000 -0.00357 -0.00382 2.62413 R6 2.05901 -0.00042 0.00000 -0.00086 -0.00086 2.05815 R7 2.84865 0.00304 0.00000 0.00833 0.00845 2.85710 R8 4.05287 0.00078 0.00000 0.17507 0.17523 4.22810 R9 2.05901 -0.00042 0.00000 -0.00086 -0.00086 2.05815 R10 2.84867 0.00304 0.00000 0.00832 0.00845 2.85712 R11 4.05199 0.00079 0.00000 0.17517 0.17534 4.22734 R12 2.09493 -0.00749 0.00000 -0.01618 -0.01602 2.07891 R13 2.09784 -0.00670 0.00000 -0.01456 -0.01456 2.08327 R14 2.91200 0.00338 0.00000 0.02076 0.02069 2.93269 R15 4.29240 0.00202 0.00000 0.05761 0.05767 4.35007 R16 2.09784 -0.00669 0.00000 -0.01456 -0.01456 2.08328 R17 2.09493 -0.00748 0.00000 -0.01617 -0.01602 2.07891 R18 4.29124 0.00202 0.00000 0.05765 0.05771 4.34896 R19 2.02850 0.00229 0.00000 0.00377 0.00377 2.03227 R20 2.64724 0.00406 0.00000 -0.01756 -0.01701 2.63023 R21 2.66905 -0.00857 0.00000 -0.02611 -0.02631 2.64274 R22 2.02850 0.00228 0.00000 0.00377 0.00377 2.03226 R23 2.66896 -0.00857 0.00000 -0.02610 -0.02629 2.64267 R24 2.74456 -0.01321 0.00000 -0.03747 -0.03752 2.70705 R25 2.74461 -0.01321 0.00000 -0.03749 -0.03753 2.70708 R26 2.07410 -0.00233 0.00000 -0.00114 -0.00142 2.07269 R27 2.07528 -0.00199 0.00000 0.00038 0.00038 2.07566 A1 2.09699 -0.00005 0.00000 -0.00221 -0.00237 2.09463 A2 2.11455 -0.00009 0.00000 -0.00848 -0.00857 2.10598 A3 2.05848 -0.00022 0.00000 0.00588 0.00565 2.06413 A4 2.09698 -0.00005 0.00000 -0.00221 -0.00236 2.09462 A5 2.05850 -0.00022 0.00000 0.00589 0.00565 2.06416 A6 2.11454 -0.00009 0.00000 -0.00849 -0.00857 2.10597 A7 2.10634 -0.00134 0.00000 -0.01236 -0.01278 2.09356 A8 2.09768 -0.00052 0.00000 0.00063 0.00113 2.09881 A9 1.66891 0.00668 0.00000 0.03130 0.03107 1.69998 A10 2.00365 0.00024 0.00000 0.01007 0.01001 2.01367 A11 1.71114 0.00003 0.00000 0.00495 0.00545 1.71659 A12 1.69703 -0.00308 0.00000 -0.03395 -0.03402 1.66301 A13 2.10635 -0.00134 0.00000 -0.01237 -0.01279 2.09356 A14 2.09759 -0.00051 0.00000 0.00065 0.00115 2.09874 A15 1.66916 0.00668 0.00000 0.03127 0.03104 1.70020 A16 2.00369 0.00024 0.00000 0.01005 0.01000 2.01369 A17 1.71081 0.00004 0.00000 0.00504 0.00554 1.71635 A18 1.69720 -0.00309 0.00000 -0.03398 -0.03405 1.66315 A19 1.91821 -0.00015 0.00000 0.00339 0.00377 1.92198 A20 1.88374 0.00038 0.00000 -0.00509 -0.00513 1.87861 A21 1.96886 -0.00115 0.00000 -0.00094 -0.00130 1.96755 A22 1.84596 -0.00035 0.00000 -0.00170 -0.00182 1.84413 A23 1.93015 0.00093 0.00000 0.00724 0.00706 1.93721 A24 1.91228 0.00039 0.00000 -0.00331 -0.00302 1.90926 A25 2.14634 -0.00067 0.00000 0.00473 0.00487 2.15121 A26 1.96887 -0.00116 0.00000 -0.00094 -0.00131 1.96756 A27 1.88375 0.00038 0.00000 -0.00508 -0.00512 1.87863 A28 1.91819 -0.00015 0.00000 0.00339 0.00378 1.92197 A29 1.91227 0.00039 0.00000 -0.00330 -0.00302 1.90925 A30 1.93017 0.00093 0.00000 0.00724 0.00705 1.93722 A31 1.84594 -0.00035 0.00000 -0.00171 -0.00183 1.84411 A32 2.14680 -0.00067 0.00000 0.00471 0.00485 2.15165 A33 1.53313 0.00303 0.00000 0.00492 0.00425 1.53738 A34 1.88092 -0.00062 0.00000 -0.00867 -0.00862 1.87230 A35 1.79136 0.00538 0.00000 0.01991 0.01976 1.81112 A36 2.30106 -0.00510 0.00000 -0.03757 -0.03736 2.26370 A37 1.94091 0.00390 0.00000 0.03388 0.03378 1.97470 A38 1.90594 -0.00243 0.00000 -0.00154 -0.00170 1.90425 A39 1.88088 -0.00064 0.00000 -0.00870 -0.00865 1.87223 A40 1.53277 0.00304 0.00000 0.00500 0.00434 1.53711 A41 1.79116 0.00538 0.00000 0.01995 0.01980 1.81096 A42 2.30117 -0.00510 0.00000 -0.03759 -0.03738 2.26379 A43 1.90603 -0.00242 0.00000 -0.00155 -0.00171 1.90432 A44 1.94104 0.00391 0.00000 0.03387 0.03377 1.97481 A45 1.87453 0.00012 0.00000 -0.00452 -0.00452 1.87001 A46 1.87450 0.00012 0.00000 -0.00452 -0.00451 1.86999 A47 1.86180 0.00452 0.00000 0.01073 0.01080 1.87259 A48 1.89789 -0.00031 0.00000 0.00782 0.00758 1.90546 A49 1.88855 0.00115 0.00000 0.01768 0.01732 1.90588 A50 1.89787 -0.00030 0.00000 0.00782 0.00758 1.90545 A51 1.88853 0.00114 0.00000 0.01769 0.01732 1.90585 A52 2.02283 -0.00537 0.00000 -0.05675 -0.05655 1.96628 A53 1.07249 -0.00008 0.00000 -0.00572 -0.00591 1.06658 A54 1.81209 -0.00011 0.00000 -0.00100 -0.00102 1.81107 A55 1.81223 -0.00011 0.00000 -0.00101 -0.00103 1.81120 D1 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D2 -2.96999 0.00234 0.00000 0.03191 0.03218 -2.93781 D3 2.97003 -0.00234 0.00000 -0.03191 -0.03218 2.93785 D4 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D5 0.01383 -0.00297 0.00000 -0.04317 -0.04304 -0.02921 D6 -2.69890 0.00134 0.00000 -0.04105 -0.04103 -2.73993 D7 1.80811 0.00098 0.00000 -0.02038 -0.02024 1.78787 D8 -2.95433 -0.00061 0.00000 -0.01159 -0.01129 -2.96563 D9 0.61612 0.00369 0.00000 -0.00947 -0.00929 0.60683 D10 -1.16006 0.00334 0.00000 0.01120 0.01150 -1.14856 D11 2.95437 0.00061 0.00000 0.01156 0.01126 2.96563 D12 -0.61598 -0.00369 0.00000 0.00947 0.00929 -0.60669 D13 1.15986 -0.00333 0.00000 -0.01115 -0.01145 1.14841 D14 -0.01386 0.00297 0.00000 0.04313 0.04301 0.02915 D15 2.69897 -0.00134 0.00000 0.04105 0.04103 2.74001 D16 -1.80837 -0.00097 0.00000 0.02043 0.02029 -1.78808 D17 0.58666 0.00322 0.00000 -0.01123 -0.01104 0.57561 D18 -1.52854 0.00320 0.00000 -0.00299 -0.00295 -1.53149 D19 2.74945 0.00349 0.00000 0.00006 0.00007 2.74952 D20 -2.95976 -0.00120 0.00000 -0.01832 -0.01817 -2.97793 D21 1.20823 -0.00122 0.00000 -0.01008 -0.01007 1.19815 D22 -0.79697 -0.00093 0.00000 -0.00703 -0.00706 -0.80402 D23 -1.17333 -0.00265 0.00000 -0.02743 -0.02700 -1.20032 D24 2.99466 -0.00267 0.00000 -0.01919 -0.01891 2.97576 D25 0.98947 -0.00238 0.00000 -0.01614 -0.01589 0.97358 D26 -1.01706 0.00249 0.00000 0.01744 0.01719 -0.99987 D27 1.31368 -0.00195 0.00000 -0.02332 -0.02338 1.29030 D28 -3.02770 0.00299 0.00000 0.01348 0.01353 -3.01416 D29 3.13464 0.00234 0.00000 0.02200 0.02169 -3.12685 D30 -0.81781 -0.00210 0.00000 -0.01875 -0.01887 -0.83668 D31 1.12400 0.00284 0.00000 0.01805 0.01804 1.14204 D32 1.10272 0.00276 0.00000 0.01807 0.01767 1.12039 D33 -2.84973 -0.00168 0.00000 -0.02269 -0.02290 -2.87262 D34 -0.90792 0.00326 0.00000 0.01411 0.01402 -0.89390 D35 -2.74984 -0.00349 0.00000 -0.00004 -0.00006 -2.74989 D36 1.52813 -0.00320 0.00000 0.00299 0.00296 1.53109 D37 -0.58706 -0.00322 0.00000 0.01124 0.01106 -0.57601 D38 0.79669 0.00094 0.00000 0.00708 0.00710 0.80379 D39 -1.20853 0.00123 0.00000 0.01012 0.01011 -1.19842 D40 2.95946 0.00120 0.00000 0.01836 0.01822 2.97767 D41 -0.98948 0.00238 0.00000 0.01611 0.01585 -0.97363 D42 -2.99470 0.00267 0.00000 0.01915 0.01887 -2.97583 D43 1.17329 0.00265 0.00000 0.02739 0.02697 1.20026 D44 -1.31407 0.00196 0.00000 0.02337 0.02344 -1.29063 D45 1.01670 -0.00248 0.00000 -0.01739 -0.01714 0.99955 D46 3.02735 -0.00298 0.00000 -0.01343 -0.01348 3.01387 D47 0.81742 0.00211 0.00000 0.01880 0.01892 0.83634 D48 -3.13500 -0.00233 0.00000 -0.02197 -0.02166 3.12652 D49 -1.12435 -0.00283 0.00000 -0.01800 -0.01800 -1.14234 D50 2.84935 0.00168 0.00000 0.02274 0.02294 2.87230 D51 -1.10307 -0.00276 0.00000 -0.01803 -0.01764 -1.12070 D52 0.90759 -0.00326 0.00000 -0.01406 -0.01397 0.89361 D53 1.72170 -0.00041 0.00000 0.02539 0.02541 1.74712 D54 -2.53236 -0.00023 0.00000 0.02017 0.02026 -2.51210 D55 -0.46343 0.00052 0.00000 0.01905 0.01931 -0.44413 D56 0.00026 0.00000 0.00000 -0.00002 -0.00002 0.00024 D57 2.09917 -0.00001 0.00000 -0.00938 -0.00943 2.08974 D58 -2.15592 0.00034 0.00000 -0.00921 -0.00936 -2.16528 D59 2.15643 -0.00034 0.00000 0.00918 0.00933 2.16576 D60 -2.02784 -0.00035 0.00000 -0.00018 -0.00008 -2.02792 D61 0.00026 0.00000 0.00000 -0.00002 -0.00002 0.00024 D62 -2.09864 0.00000 0.00000 0.00935 0.00940 -2.08923 D63 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D64 2.02837 0.00035 0.00000 0.00016 0.00006 2.02843 D65 0.50836 -0.00079 0.00000 -0.02370 -0.02384 0.48452 D66 -1.20939 -0.00071 0.00000 -0.02209 -0.02219 -1.23157 D67 -1.72186 0.00041 0.00000 -0.02538 -0.02541 -1.74726 D68 0.46330 -0.00052 0.00000 -0.01905 -0.01930 0.44399 D69 2.53221 0.00023 0.00000 -0.02017 -0.02026 2.51195 D70 -0.50833 0.00079 0.00000 0.02371 0.02384 -0.48449 D71 1.20918 0.00071 0.00000 0.02211 0.02221 1.23139 D72 0.00021 0.00000 0.00000 -0.00002 -0.00002 0.00019 D73 -1.80614 -0.00098 0.00000 0.02188 0.02157 -1.78457 D74 1.93358 0.00478 0.00000 0.01810 0.01785 1.95143 D75 1.80704 0.00098 0.00000 -0.02202 -0.02171 1.78533 D76 0.00069 0.00000 0.00000 -0.00012 -0.00012 0.00057 D77 -2.54277 0.00576 0.00000 -0.00390 -0.00384 -2.54661 D78 -1.93339 -0.00478 0.00000 -0.01812 -0.01787 -1.95125 D79 2.54345 -0.00576 0.00000 0.00379 0.00372 2.54717 D80 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D81 -1.95623 -0.00009 0.00000 0.01347 0.01344 -1.94279 D82 2.71055 -0.00651 0.00000 -0.00808 -0.00833 2.70222 D83 0.03622 0.00082 0.00000 0.01264 0.01255 0.04877 D84 1.95614 0.00008 0.00000 -0.01350 -0.01347 1.94267 D85 -0.03620 -0.00082 0.00000 -0.01264 -0.01255 -0.04875 D86 -2.71108 0.00651 0.00000 0.00815 0.00840 -2.70268 D87 -0.05729 -0.00152 0.00000 -0.02045 -0.02049 -0.07778 D88 1.98674 0.00038 0.00000 -0.00156 -0.00165 1.98509 D89 -2.08571 -0.00575 0.00000 -0.05531 -0.05563 -2.14134 D90 0.05728 0.00152 0.00000 0.02045 0.02049 0.07777 D91 -1.98676 -0.00038 0.00000 0.00156 0.00165 -1.98511 D92 2.08572 0.00575 0.00000 0.05531 0.05563 2.14135 D93 -0.45624 -0.00257 0.00000 -0.01372 -0.01387 -0.47011 D94 -1.56441 -0.00245 0.00000 -0.00746 -0.00741 -1.57182 D95 1.56464 0.00246 0.00000 0.00747 0.00742 1.57205 D96 0.45647 0.00258 0.00000 0.01373 0.01388 0.47035 D97 -2.58742 -0.00006 0.00000 -0.00312 -0.00322 -2.59064 D98 2.58760 0.00006 0.00000 0.00314 0.00324 2.59084 Item Value Threshold Converged? Maximum Force 0.015329 0.000450 NO RMS Force 0.003645 0.000300 NO Maximum Displacement 0.121737 0.001800 NO RMS Displacement 0.031910 0.001200 NO Predicted change in Energy=-4.916445D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.096437 0.417397 0.024670 2 1 0 -0.512249 0.961250 -0.713606 3 6 0 -1.096335 -0.987775 0.024728 4 1 0 -0.512026 -1.531599 -0.713479 5 6 0 -2.033633 -1.645450 0.810371 6 1 0 -2.169498 -2.721288 0.708811 7 6 0 -2.033869 1.074974 0.810276 8 1 0 -2.169912 2.150781 0.708644 9 6 0 -2.458930 0.490726 2.138390 10 1 0 -3.444575 0.884886 2.427158 11 1 0 -1.755915 0.856743 2.904636 12 6 0 -2.458976 -1.061189 2.138378 13 1 0 -1.756184 -1.427252 2.904808 14 1 0 -3.444710 -1.455313 2.426899 15 6 0 -3.858389 0.410818 -0.300686 16 1 0 -3.588294 1.097919 -1.082668 17 6 0 -3.858352 -0.981039 -0.300928 18 1 0 -3.587794 -1.667928 -1.082929 19 8 0 -4.915749 0.868381 0.492009 20 8 0 -4.915626 -1.439021 0.491575 21 6 0 -5.553016 -0.285449 1.052939 22 1 0 -5.405776 -0.285650 2.139829 23 1 0 -6.614256 -0.285465 0.769679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087246 0.000000 3 C 1.405172 2.164484 0.000000 4 H 2.164482 2.492849 1.087249 0.000000 5 C 2.398125 3.381124 1.388632 2.156471 0.000000 6 H 3.386864 4.281452 2.150515 2.487063 1.089128 7 C 1.388655 2.156497 2.398122 3.381132 2.720424 8 H 2.150532 2.487092 3.386863 4.281465 3.800039 9 C 2.515865 3.484945 2.917224 4.001673 2.551032 10 H 3.391791 4.297530 3.846135 4.929791 3.317734 11 H 2.986995 3.827441 3.482982 4.510232 3.274759 12 C 2.917274 4.001727 2.515889 3.484966 1.511913 13 H 3.483273 4.510570 2.987206 3.827639 2.123972 14 H 3.846055 4.929694 3.391737 4.297491 2.154172 15 C 2.781058 3.416158 3.113021 3.891212 2.965202 16 H 2.810456 3.101119 3.433118 4.063753 3.677859 17 C 3.112846 3.890912 2.781156 3.416315 2.237416 18 H 3.432524 4.062999 2.810139 3.100876 2.449593 19 O 3.874137 4.566503 4.272188 5.158089 3.837616 20 O 4.272060 5.157857 3.874087 4.566445 2.906910 21 C 4.627356 5.484913 4.627362 5.484952 3.780807 22 H 4.851657 5.800298 4.851588 5.800219 3.871416 23 H 5.612074 6.402259 5.612097 6.402329 4.778423 6 7 8 9 10 6 H 0.000000 7 C 3.800038 0.000000 8 H 4.872069 1.089127 0.000000 9 C 3.527676 1.511923 2.209862 0.000000 10 H 4.193212 2.154189 2.486071 1.100111 0.000000 11 H 4.218413 2.123965 2.582307 1.102421 1.755093 12 C 2.209839 2.551031 3.527669 1.551914 2.200455 13 H 2.582200 3.274952 4.218606 2.181717 2.902550 14 H 2.486099 3.317574 4.193021 2.200470 2.340199 15 C 3.698855 2.237010 2.626247 2.813177 2.799485 16 H 4.450699 2.449490 2.515775 3.466896 3.519221 17 C 2.626836 2.964911 3.698426 3.174074 3.330967 18 H 2.516240 3.677284 4.450018 4.038690 4.342589 19 O 4.524889 2.906752 3.038273 2.981469 2.430931 20 O 3.038523 3.837481 4.524681 3.531469 3.363184 21 C 4.183292 3.780744 4.183198 3.369573 2.775551 22 H 4.295770 3.871532 4.295963 3.047402 2.301960 23 H 5.068808 4.778324 5.068649 4.443262 3.763486 11 12 13 14 15 11 H 0.000000 12 C 2.181722 0.000000 13 H 2.283996 1.102422 0.000000 14 H 2.902735 1.100114 1.755080 0.000000 15 C 3.859189 3.173987 4.251231 3.330660 0.000000 16 H 4.394812 4.038842 5.062913 4.342427 1.075432 17 C 4.251274 2.813341 3.859399 2.799478 1.391857 18 H 5.062650 3.466869 4.394857 3.519172 2.237478 19 O 3.975608 3.531218 4.590685 3.362634 1.398477 20 O 4.590988 2.981584 3.975664 2.430912 2.273176 21 C 4.376227 3.369426 4.375965 2.775122 2.277904 22 H 3.900190 3.047144 3.899740 2.301369 2.972472 23 H 5.428274 4.443133 5.428012 3.763103 3.037316 16 17 18 19 20 16 H 0.000000 17 C 2.237434 0.000000 18 H 2.765847 1.075427 0.000000 19 O 2.072301 2.273146 3.267530 0.000000 20 O 3.267432 1.398441 2.072341 2.307402 0.000000 21 C 3.214756 2.277869 3.214852 1.432507 1.432523 22 H 3.949935 2.972437 3.949926 2.070561 2.070568 23 H 3.808068 3.037273 3.808258 2.072048 2.072046 21 22 23 21 C 0.000000 22 H 1.096818 0.000000 23 H 1.098393 1.826947 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.067978 0.702582 -0.708319 2 1 0 2.641482 1.246407 -1.454945 3 6 0 2.068051 -0.702590 -0.708233 4 1 0 2.641655 -1.246441 -1.454768 5 6 0 1.142154 -1.360229 0.090844 6 1 0 1.004818 -2.436065 -0.008725 7 6 0 1.141972 1.360196 0.090694 8 1 0 1.004501 2.436003 -0.008992 9 6 0 0.736074 0.775985 1.424806 10 1 0 -0.245301 1.170171 1.727732 11 1 0 1.450061 1.142004 2.180838 12 6 0 0.735995 -0.775930 1.424827 13 1 0 1.449747 -1.141992 2.181063 14 1 0 -0.245489 -1.170027 1.727526 15 6 0 -0.698375 0.696054 -0.993858 16 1 0 -0.439557 1.383133 -1.779664 17 6 0 -0.698370 -0.695802 -0.994070 18 1 0 -0.439119 -1.382714 -1.779872 19 8 0 -1.744197 1.153657 -0.186024 20 8 0 -1.744128 -1.153745 -0.186410 21 6 0 -2.373342 -0.000148 0.384052 22 1 0 -2.210461 -0.000329 1.468708 23 1 0 -3.438552 -0.000148 0.116108 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9063249 1.0592248 0.9899743 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 656.3008207002 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: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise2\exo_TS_ICR_frame21_B3L.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000012 -0.006237 0.000009 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) = -500.486814744 A.U. after 13 cycles NFock= 13 Conv=0.40D-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 0.008258932 -0.006048406 0.001197033 2 1 -0.000580916 0.000240702 -0.001146523 3 6 0.008261041 0.006057256 0.001195423 4 1 -0.000582501 -0.000240275 -0.001146566 5 6 -0.008645047 0.000587885 -0.003665922 6 1 0.002383809 -0.000224452 0.000478393 7 6 -0.008650139 -0.000589752 -0.003675232 8 1 0.002391675 0.000226370 0.000485338 9 6 0.000207650 0.002878001 0.004856552 10 1 0.003323959 0.000539759 -0.001798862 11 1 -0.001507540 -0.000582040 -0.001408383 12 6 0.000207801 -0.002876874 0.004855107 13 1 -0.001507343 0.000581993 -0.001408064 14 1 0.003325346 -0.000540937 -0.001798096 15 6 0.000818961 0.009556597 0.009119210 16 1 -0.001631693 -0.002790133 -0.004252014 17 6 0.000824760 -0.009570332 0.009120248 18 1 -0.001641587 0.002791328 -0.004251755 19 8 -0.004061380 -0.005746910 -0.001399790 20 8 -0.004065268 0.005749583 -0.001398347 21 6 0.007250209 0.000001180 -0.007836556 22 1 -0.003956628 -0.000000070 0.000137430 23 1 -0.000424102 -0.000000471 0.003741377 ------------------------------------------------------------------- Cartesian Forces: Max 0.009570332 RMS 0.004103522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005758143 RMS 0.001409104 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04204 0.00052 0.00057 0.00209 0.00369 Eigenvalues --- 0.00736 0.01363 0.01369 0.01493 0.01583 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 0.05029 0.05279 Eigenvalues --- 0.05302 0.05452 0.05632 0.06218 0.06465 Eigenvalues --- 0.08241 0.08399 0.08866 0.09429 0.11209 Eigenvalues --- 0.11789 0.12182 0.12728 0.15491 0.16236 Eigenvalues --- 0.16921 0.18899 0.23090 0.23912 0.25534 Eigenvalues --- 0.26074 0.27577 0.28270 0.29836 0.30386 Eigenvalues --- 0.31001 0.32081 0.33289 0.33984 0.35162 Eigenvalues --- 0.35183 0.36042 0.36146 0.38801 0.38923 Eigenvalues --- 0.40711 0.40993 0.43288 Eigenvectors required to have negative eigenvalues: R11 R8 D77 D79 D82 1 -0.55583 -0.55574 0.18265 -0.18262 -0.14313 D86 R20 D73 D75 D6 1 0.14309 0.13456 -0.11440 0.11439 0.11014 RFO step: Lambda0=7.680166140D-04 Lambda=-3.68898643D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02752334 RMS(Int)= 0.00035348 Iteration 2 RMS(Cart)= 0.00034733 RMS(Int)= 0.00016656 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016656 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05460 0.00059 0.00000 0.00191 0.00191 2.05651 R2 2.65539 -0.00455 0.00000 0.00383 0.00355 2.65894 R3 2.62418 0.00575 0.00000 -0.00477 -0.00490 2.61928 R4 2.05460 0.00059 0.00000 0.00191 0.00191 2.05651 R5 2.62413 0.00576 0.00000 -0.00473 -0.00486 2.61927 R6 2.05815 -0.00012 0.00000 -0.00021 -0.00021 2.05795 R7 2.85710 0.00125 0.00000 0.00509 0.00513 2.86223 R8 4.22810 0.00083 0.00000 0.12818 0.12832 4.35642 R9 2.05815 -0.00012 0.00000 -0.00021 -0.00021 2.05794 R10 2.85712 0.00125 0.00000 0.00507 0.00512 2.86224 R11 4.22734 0.00083 0.00000 0.12857 0.12871 4.35605 R12 2.07891 -0.00230 0.00000 -0.00845 -0.00846 2.07045 R13 2.08327 -0.00213 0.00000 -0.00674 -0.00674 2.07653 R14 2.93269 0.00133 0.00000 0.01205 0.01198 2.94467 R15 4.35007 0.00153 0.00000 0.07374 0.07374 4.42381 R16 2.08328 -0.00213 0.00000 -0.00675 -0.00675 2.07653 R17 2.07891 -0.00230 0.00000 -0.00846 -0.00846 2.07045 R18 4.34896 0.00153 0.00000 0.07398 0.07398 4.42294 R19 2.03227 0.00090 0.00000 0.00290 0.00290 2.03517 R20 2.63023 0.00241 0.00000 -0.00818 -0.00776 2.62247 R21 2.64274 -0.00220 0.00000 -0.01147 -0.01147 2.63127 R22 2.03226 0.00090 0.00000 0.00291 0.00291 2.03517 R23 2.64267 -0.00220 0.00000 -0.01143 -0.01143 2.63124 R24 2.70705 -0.00402 0.00000 -0.01495 -0.01506 2.69198 R25 2.70708 -0.00402 0.00000 -0.01497 -0.01508 2.69200 R26 2.07269 -0.00059 0.00000 0.00197 0.00182 2.07451 R27 2.07566 -0.00056 0.00000 0.00031 0.00031 2.07598 A1 2.09463 0.00001 0.00000 -0.00355 -0.00382 2.09080 A2 2.10598 -0.00008 0.00000 -0.00659 -0.00682 2.09917 A3 2.06413 -0.00015 0.00000 0.00347 0.00335 2.06747 A4 2.09462 0.00001 0.00000 -0.00354 -0.00382 2.09080 A5 2.06416 -0.00015 0.00000 0.00345 0.00333 2.06749 A6 2.10597 -0.00008 0.00000 -0.00659 -0.00681 2.09916 A7 2.09356 -0.00069 0.00000 -0.01168 -0.01210 2.08146 A8 2.09881 -0.00030 0.00000 0.00093 0.00116 2.09997 A9 1.69998 0.00292 0.00000 0.02265 0.02252 1.72250 A10 2.01367 0.00020 0.00000 0.00483 0.00493 2.01860 A11 1.71659 0.00018 0.00000 0.01626 0.01649 1.73308 A12 1.66301 -0.00130 0.00000 -0.02531 -0.02527 1.63773 A13 2.09356 -0.00069 0.00000 -0.01168 -0.01210 2.08145 A14 2.09874 -0.00030 0.00000 0.00096 0.00120 2.09993 A15 1.70020 0.00292 0.00000 0.02255 0.02242 1.72262 A16 2.01369 0.00020 0.00000 0.00482 0.00492 2.01861 A17 1.71635 0.00019 0.00000 0.01637 0.01660 1.73295 A18 1.66315 -0.00130 0.00000 -0.02537 -0.02534 1.63782 A19 1.92198 -0.00001 0.00000 -0.00741 -0.00716 1.91482 A20 1.87861 0.00009 0.00000 -0.00033 -0.00036 1.87825 A21 1.96755 -0.00039 0.00000 -0.00012 -0.00031 1.96725 A22 1.84413 -0.00013 0.00000 -0.00040 -0.00046 1.84368 A23 1.93721 0.00030 0.00000 0.01025 0.01012 1.94732 A24 1.90926 0.00015 0.00000 -0.00233 -0.00216 1.90710 A25 2.15121 0.00000 0.00000 0.00517 0.00499 2.15620 A26 1.96756 -0.00039 0.00000 -0.00013 -0.00031 1.96725 A27 1.87863 0.00009 0.00000 -0.00032 -0.00036 1.87827 A28 1.92197 -0.00001 0.00000 -0.00741 -0.00717 1.91480 A29 1.90925 0.00015 0.00000 -0.00232 -0.00216 1.90709 A30 1.93722 0.00030 0.00000 0.01025 0.01011 1.94733 A31 1.84411 -0.00013 0.00000 -0.00039 -0.00045 1.84366 A32 2.15165 0.00000 0.00000 0.00507 0.00490 2.15654 A33 1.53738 0.00144 0.00000 0.00821 0.00772 1.54509 A34 1.87230 -0.00033 0.00000 -0.00655 -0.00653 1.86577 A35 1.81112 0.00234 0.00000 0.03132 0.03124 1.84237 A36 2.26370 -0.00235 0.00000 -0.03647 -0.03629 2.22741 A37 1.97470 0.00161 0.00000 0.02150 0.02102 1.99571 A38 1.90425 -0.00096 0.00000 -0.00061 -0.00085 1.90340 A39 1.87223 -0.00033 0.00000 -0.00651 -0.00649 1.86574 A40 1.53711 0.00144 0.00000 0.00841 0.00792 1.54503 A41 1.81096 0.00234 0.00000 0.03140 0.03133 1.84228 A42 2.26379 -0.00235 0.00000 -0.03654 -0.03636 2.22744 A43 1.90432 -0.00096 0.00000 -0.00065 -0.00090 1.90343 A44 1.97481 0.00161 0.00000 0.02144 0.02095 1.99576 A45 1.87001 0.00008 0.00000 -0.00301 -0.00317 1.86684 A46 1.86999 0.00008 0.00000 -0.00300 -0.00316 1.86683 A47 1.87259 0.00166 0.00000 0.00327 0.00294 1.87553 A48 1.90546 -0.00011 0.00000 0.01089 0.01094 1.91641 A49 1.90588 0.00048 0.00000 0.01018 0.01010 1.91598 A50 1.90545 -0.00011 0.00000 0.01089 0.01094 1.91639 A51 1.90585 0.00048 0.00000 0.01020 0.01012 1.91597 A52 1.96628 -0.00221 0.00000 -0.04332 -0.04329 1.92299 A53 1.06658 -0.00019 0.00000 -0.00783 -0.00791 1.05868 A54 1.81107 -0.00015 0.00000 -0.00275 -0.00274 1.80833 A55 1.81120 -0.00015 0.00000 -0.00280 -0.00279 1.80841 D1 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00004 D2 -2.93781 0.00118 0.00000 0.03715 0.03731 -2.90050 D3 2.93785 -0.00118 0.00000 -0.03714 -0.03730 2.90056 D4 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D5 -0.02921 -0.00160 0.00000 -0.05914 -0.05896 -0.08817 D6 -2.73993 0.00045 0.00000 -0.04467 -0.04466 -2.78459 D7 1.78787 0.00026 0.00000 -0.02883 -0.02881 1.75905 D8 -2.96563 -0.00042 0.00000 -0.02214 -0.02186 -2.98749 D9 0.60683 0.00163 0.00000 -0.00767 -0.00755 0.59928 D10 -1.14856 0.00144 0.00000 0.00817 0.00829 -1.14027 D11 2.96563 0.00042 0.00000 0.02214 0.02185 2.98748 D12 -0.60669 -0.00163 0.00000 0.00761 0.00749 -0.59920 D13 1.14841 -0.00144 0.00000 -0.00811 -0.00823 1.14018 D14 0.02915 0.00160 0.00000 0.05917 0.05898 0.08813 D15 2.74001 -0.00045 0.00000 0.04464 0.04462 2.78463 D16 -1.78808 -0.00025 0.00000 0.02892 0.02890 -1.75917 D17 0.57561 0.00147 0.00000 -0.00833 -0.00821 0.56741 D18 -1.53149 0.00147 0.00000 -0.00513 -0.00509 -1.53657 D19 2.74952 0.00157 0.00000 -0.00065 -0.00067 2.74885 D20 -2.97793 -0.00069 0.00000 -0.02608 -0.02607 -3.00400 D21 1.19815 -0.00069 0.00000 -0.02289 -0.02295 1.17520 D22 -0.80402 -0.00059 0.00000 -0.01841 -0.01853 -0.82255 D23 -1.20032 -0.00110 0.00000 -0.01963 -0.01942 -1.21974 D24 2.97576 -0.00111 0.00000 -0.01644 -0.01629 2.95946 D25 0.97358 -0.00100 0.00000 -0.01196 -0.01188 0.96171 D26 -0.99987 0.00104 0.00000 0.01181 0.01167 -0.98821 D27 1.29030 -0.00100 0.00000 -0.02560 -0.02565 1.26465 D28 -3.01416 0.00119 0.00000 0.00081 0.00089 -3.01327 D29 -3.12685 0.00097 0.00000 0.01423 0.01390 -3.11295 D30 -0.83668 -0.00107 0.00000 -0.02318 -0.02341 -0.86009 D31 1.14204 0.00112 0.00000 0.00324 0.00313 1.14517 D32 1.12039 0.00101 0.00000 0.01173 0.01149 1.13188 D33 -2.87262 -0.00103 0.00000 -0.02568 -0.02582 -2.89845 D34 -0.89390 0.00115 0.00000 0.00073 0.00072 -0.89318 D35 -2.74989 -0.00157 0.00000 0.00076 0.00077 -2.74912 D36 1.53109 -0.00147 0.00000 0.00525 0.00520 1.53629 D37 -0.57601 -0.00147 0.00000 0.00845 0.00833 -0.56768 D38 0.80379 0.00059 0.00000 0.01845 0.01858 0.82237 D39 -1.19842 0.00070 0.00000 0.02295 0.02301 -1.17541 D40 2.97767 0.00069 0.00000 0.02615 0.02614 3.00381 D41 -0.97363 0.00100 0.00000 0.01191 0.01183 -0.96179 D42 -2.97583 0.00111 0.00000 0.01640 0.01626 -2.95957 D43 1.20026 0.00110 0.00000 0.01961 0.01939 1.21965 D44 -1.29063 0.00100 0.00000 0.02573 0.02578 -1.26485 D45 0.99955 -0.00104 0.00000 -0.01170 -0.01156 0.98800 D46 3.01387 -0.00118 0.00000 -0.00070 -0.00078 3.01309 D47 0.83634 0.00107 0.00000 0.02331 0.02354 0.85988 D48 3.12652 -0.00097 0.00000 -0.01412 -0.01379 3.11273 D49 -1.14234 -0.00111 0.00000 -0.00313 -0.00302 -1.14536 D50 2.87230 0.00103 0.00000 0.02581 0.02595 2.89825 D51 -1.12070 -0.00101 0.00000 -0.01162 -0.01138 -1.13209 D52 0.89361 -0.00115 0.00000 -0.00062 -0.00061 0.89300 D53 1.74712 0.00017 0.00000 0.02735 0.02739 1.77451 D54 -2.51210 0.00020 0.00000 0.02312 0.02324 -2.48886 D55 -0.44413 0.00046 0.00000 0.02552 0.02575 -0.41838 D56 0.00024 0.00000 0.00000 -0.00007 -0.00007 0.00017 D57 2.08974 -0.00004 0.00000 -0.00215 -0.00219 2.08755 D58 -2.16528 0.00007 0.00000 0.00194 0.00185 -2.16343 D59 2.16576 -0.00007 0.00000 -0.00207 -0.00198 2.16378 D60 -2.02792 -0.00011 0.00000 -0.00414 -0.00410 -2.03202 D61 0.00024 0.00000 0.00000 -0.00006 -0.00006 0.00018 D62 -2.08923 0.00004 0.00000 0.00201 0.00205 -2.08718 D63 0.00027 0.00000 0.00000 -0.00007 -0.00007 0.00020 D64 2.02843 0.00011 0.00000 0.00402 0.00398 2.03241 D65 0.48452 -0.00060 0.00000 -0.03151 -0.03149 0.45303 D66 -1.23157 -0.00048 0.00000 -0.02840 -0.02840 -1.25997 D67 -1.74726 -0.00017 0.00000 -0.02732 -0.02735 -1.77461 D68 0.44399 -0.00046 0.00000 -0.02549 -0.02572 0.41828 D69 2.51195 -0.00020 0.00000 -0.02309 -0.02320 2.48874 D70 -0.48449 0.00060 0.00000 0.03150 0.03149 -0.45300 D71 1.23139 0.00048 0.00000 0.02848 0.02848 1.25987 D72 0.00019 0.00000 0.00000 -0.00007 -0.00007 0.00012 D73 -1.78457 -0.00053 0.00000 0.01242 0.01238 -1.77219 D74 1.95143 0.00209 0.00000 0.03279 0.03261 1.98404 D75 1.78533 0.00053 0.00000 -0.01284 -0.01280 1.77253 D76 0.00057 0.00000 0.00000 -0.00036 -0.00036 0.00022 D77 -2.54661 0.00262 0.00000 0.02001 0.01988 -2.52674 D78 -1.95125 -0.00209 0.00000 -0.03283 -0.03265 -1.98390 D79 2.54717 -0.00262 0.00000 -0.02035 -0.02020 2.52697 D80 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00002 D81 -1.94279 0.00021 0.00000 0.01921 0.01914 -1.92365 D82 2.70222 -0.00289 0.00000 -0.00983 -0.01034 2.69188 D83 0.04877 0.00057 0.00000 0.02681 0.02683 0.07559 D84 1.94267 -0.00021 0.00000 -0.01920 -0.01912 1.92355 D85 -0.04875 -0.00057 0.00000 -0.02685 -0.02687 -0.07562 D86 -2.70268 0.00289 0.00000 0.01009 0.01061 -2.69207 D87 -0.07778 -0.00102 0.00000 -0.04303 -0.04320 -0.12097 D88 1.98509 -0.00028 0.00000 -0.02237 -0.02239 1.96270 D89 -2.14134 -0.00278 0.00000 -0.06249 -0.06256 -2.20390 D90 0.07777 0.00102 0.00000 0.04305 0.04322 0.12099 D91 -1.98511 0.00028 0.00000 0.02239 0.02241 -1.96270 D92 2.14135 0.00278 0.00000 0.06250 0.06257 2.20392 D93 -0.47011 -0.00106 0.00000 -0.01267 -0.01271 -0.48281 D94 -1.57182 -0.00081 0.00000 -0.00369 -0.00366 -1.57548 D95 1.57205 0.00082 0.00000 0.00363 0.00360 1.57566 D96 0.47035 0.00106 0.00000 0.01261 0.01265 0.48300 D97 -2.59064 -0.00012 0.00000 -0.00451 -0.00454 -2.59518 D98 2.59084 0.00012 0.00000 0.00447 0.00450 2.59534 Item Value Threshold Converged? Maximum Force 0.005758 0.000450 NO RMS Force 0.001409 0.000300 NO Maximum Displacement 0.117865 0.001800 NO RMS Displacement 0.027482 0.001200 NO Predicted change in Energy=-1.623311D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.057360 0.418370 0.044065 2 1 0 -0.491898 0.959134 -0.712329 3 6 0 -1.057271 -0.988683 0.044085 4 1 0 -0.491707 -1.529399 -0.712268 5 6 0 -1.998814 -1.649212 0.817620 6 1 0 -2.107224 -2.728233 0.718015 7 6 0 -1.998988 1.078787 0.817598 8 1 0 -2.107541 2.157791 0.717971 9 6 0 -2.447710 0.493897 2.140722 10 1 0 -3.430790 0.896766 2.408434 11 1 0 -1.758060 0.856486 2.915570 12 6 0 -2.447737 -1.064357 2.140689 13 1 0 -1.758254 -1.427002 2.915660 14 1 0 -3.430878 -1.467213 2.408200 15 6 0 -3.900350 0.408695 -0.300158 16 1 0 -3.624122 1.066220 -1.107138 17 6 0 -3.900284 -0.979054 -0.300319 18 1 0 -3.623827 -1.636391 -1.107371 19 8 0 -4.966787 0.863182 0.471173 20 8 0 -4.966673 -1.433850 0.470870 21 6 0 -5.584174 -0.285436 1.044594 22 1 0 -5.432220 -0.285579 2.131808 23 1 0 -6.657830 -0.285462 0.812014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088258 0.000000 3 C 1.407053 2.164672 0.000000 4 H 2.164673 2.488534 1.088259 0.000000 5 C 2.399921 3.378611 1.386058 2.150880 0.000000 6 H 3.384898 4.272218 2.140705 2.468361 1.089018 7 C 1.386062 2.150887 2.399914 3.378612 2.727999 8 H 2.140704 2.468367 3.384891 4.272221 3.809859 9 C 2.516893 3.490208 2.920146 4.007397 2.558325 10 H 3.384121 4.287207 3.844302 4.925776 3.326147 11 H 2.988054 3.843873 3.484420 4.522976 3.276871 12 C 2.920181 4.007435 2.516916 3.490227 1.514628 13 H 3.484638 4.523230 2.988217 3.844020 2.123444 14 H 3.844235 4.925695 3.384086 4.287180 2.147993 15 C 2.863769 3.477128 3.186576 3.942701 3.016662 16 H 2.886736 3.158824 3.483771 4.087197 3.704037 17 C 3.186473 3.942515 2.863814 3.477209 2.305318 18 H 3.483475 4.086782 2.886622 3.158755 2.519211 19 O 3.957764 4.629743 4.346967 5.210693 3.903974 20 O 4.346908 5.210562 3.957745 4.629716 2.995798 21 C 4.689184 5.528744 4.689182 5.528764 3.842683 22 H 4.898327 5.834827 4.898277 5.834768 3.921079 23 H 5.696525 6.472354 5.696534 6.472395 4.854512 6 7 8 9 10 6 H 0.000000 7 C 3.809860 0.000000 8 H 4.886024 1.089017 0.000000 9 C 3.538665 1.514630 2.215509 0.000000 10 H 4.213071 2.148010 2.489746 1.095637 0.000000 11 H 4.219168 2.123429 2.577785 1.098853 1.748382 12 C 2.215499 2.558321 3.538657 1.558254 2.209996 13 H 2.577718 3.277009 4.219310 2.183055 2.907671 14 H 2.489771 3.326024 4.212926 2.210004 2.363979 15 C 3.753971 2.305120 2.703717 2.841711 2.791983 16 H 4.475493 2.519092 2.612005 3.501442 3.524959 17 C 2.704015 3.016517 3.753750 3.199725 3.328133 18 H 2.612324 3.703754 4.475132 4.058508 4.337629 19 O 4.597423 2.995718 3.148366 3.044588 2.472528 20 O 3.148485 3.903937 4.597345 3.584661 3.397773 21 C 4.261819 3.842680 4.261809 3.412663 2.809755 22 H 4.361304 3.921188 4.361477 3.084633 2.340979 23 H 5.165655 4.854484 5.165604 4.483077 3.789460 11 12 13 14 15 11 H 0.000000 12 C 2.183056 0.000000 13 H 2.283488 1.098853 0.000000 14 H 2.907803 1.095637 1.748371 0.000000 15 C 3.889837 3.199640 4.277831 3.327858 0.000000 16 H 4.439409 4.058524 5.087289 4.337422 1.076966 17 C 4.277882 2.841775 3.889919 2.791902 1.387749 18 H 5.087198 3.501471 4.439480 3.524924 2.215950 19 O 4.033740 3.584453 4.638441 3.397328 1.392407 20 O 4.638685 3.044644 4.033732 2.472454 2.264178 21 C 4.409500 3.412533 4.409277 2.809396 2.263943 22 H 3.926582 3.084430 3.926231 2.340517 2.956873 23 H 5.453141 4.482961 5.452915 3.789138 3.053274 16 17 18 19 20 16 H 0.000000 17 C 2.215935 0.000000 18 H 2.702611 1.076965 0.000000 19 O 2.082075 2.264169 3.247030 0.000000 20 O 3.246984 1.392392 2.082091 2.297032 0.000000 21 C 3.209163 2.263930 3.209204 1.424535 1.424543 22 H 3.948081 2.956852 3.948070 2.072194 2.072191 23 H 3.835828 3.053263 3.835912 2.072483 2.072484 21 22 23 21 C 0.000000 22 H 1.097782 0.000000 23 H 1.098559 1.801104 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.103576 0.703477 -0.716508 2 1 0 2.648139 1.244171 -1.488135 3 6 0 2.103602 -0.703576 -0.716405 4 1 0 2.648219 -1.244363 -1.487928 5 6 0 1.183563 -1.364015 0.082661 6 1 0 1.072418 -2.443037 -0.013873 7 6 0 1.183512 1.363984 0.082480 8 1 0 1.072321 2.442987 -0.014203 9 6 0 0.771162 0.779194 1.417430 10 1 0 -0.204201 1.182125 1.711935 11 1 0 1.481787 1.141796 2.173081 12 6 0 0.771063 -0.779060 1.417491 13 1 0 1.481491 -1.141691 2.173314 14 1 0 -0.204402 -1.181854 1.711847 15 6 0 -0.747774 0.693916 -0.982754 16 1 0 -0.493717 1.351380 -1.797034 17 6 0 -0.747776 -0.693833 -0.982833 18 1 0 -0.493551 -1.351231 -1.797112 19 8 0 -1.792670 1.148498 -0.182539 20 8 0 -1.792669 -1.148534 -0.182706 21 6 0 -2.394176 -0.000056 0.407642 22 1 0 -2.212508 -0.000142 1.490288 23 1 0 -3.473798 -0.000046 0.204549 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9097641 1.0247949 0.9593805 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 652.1169623830 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: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise2\exo_TS_ICR_frame21_B3L.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000023 -0.005305 0.000010 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) = -500.488546806 A.U. after 13 cycles NFock= 13 Conv=0.44D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001321131 -0.000251395 -0.000003509 2 1 0.000002266 -0.000008921 -0.000053082 3 6 0.001319605 0.000251664 -0.000000276 4 1 0.000001551 0.000008984 -0.000053750 5 6 -0.000988747 -0.000056192 -0.000512026 6 1 0.000294552 -0.000081349 0.000326565 7 6 -0.000992569 0.000059889 -0.000512651 8 1 0.000297390 0.000082137 0.000329643 9 6 0.000470438 -0.000036132 0.000448385 10 1 0.000232355 0.000222785 -0.000409852 11 1 -0.000005136 -0.000012781 0.000042006 12 6 0.000470520 0.000035566 0.000447415 13 1 -0.000004536 0.000012701 0.000041695 14 1 0.000232867 -0.000223757 -0.000408954 15 6 0.000534544 0.001378901 0.001107747 16 1 -0.000289186 -0.000356798 -0.000552649 17 6 0.000534616 -0.001382584 0.001108208 18 1 -0.000291908 0.000356557 -0.000551936 19 8 -0.001351182 -0.000041173 -0.000356798 20 8 -0.001352132 0.000041906 -0.000355838 21 6 -0.000132316 -0.000000759 -0.000640741 22 1 -0.000254595 0.000000903 0.000345037 23 1 -0.000049528 -0.000000152 0.000215360 ------------------------------------------------------------------- Cartesian Forces: Max 0.001382584 RMS 0.000543155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001013381 RMS 0.000248914 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.04111 0.00052 0.00058 0.00209 0.00369 Eigenvalues --- 0.00736 0.01368 0.01421 0.01492 0.01528 Eigenvalues --- 0.01782 0.01977 0.02290 0.02353 0.02509 Eigenvalues --- 0.02902 0.03107 0.03311 0.03319 0.03726 Eigenvalues --- 0.04128 0.04286 0.04727 0.05037 0.05276 Eigenvalues --- 0.05293 0.05448 0.05471 0.06221 0.06463 Eigenvalues --- 0.08232 0.08347 0.08869 0.09356 0.11190 Eigenvalues --- 0.11771 0.12154 0.12716 0.15483 0.16225 Eigenvalues --- 0.16912 0.18888 0.23043 0.23905 0.25520 Eigenvalues --- 0.26043 0.27575 0.28250 0.29812 0.30385 Eigenvalues --- 0.30983 0.32069 0.33290 0.33977 0.35162 Eigenvalues --- 0.35183 0.36041 0.36145 0.38800 0.38922 Eigenvalues --- 0.40703 0.40976 0.43199 Eigenvectors required to have negative eigenvalues: R11 R8 D79 D77 D86 1 -0.55811 -0.55807 -0.17998 0.17996 0.14543 D82 R20 D73 D75 D12 1 -0.14543 0.13255 -0.11204 0.11198 -0.10535 RFO step: Lambda0=3.138619776D-06 Lambda=-2.23657931D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00856382 RMS(Int)= 0.00007636 Iteration 2 RMS(Cart)= 0.00006834 RMS(Int)= 0.00004335 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004335 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R2 2.65894 -0.00009 0.00000 0.00189 0.00189 2.66083 R3 2.61928 0.00101 0.00000 0.00045 0.00045 2.61972 R4 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R5 2.61927 0.00101 0.00000 0.00047 0.00047 2.61974 R6 2.05795 0.00002 0.00000 0.00010 0.00010 2.05805 R7 2.86223 0.00009 0.00000 0.00075 0.00072 2.86295 R8 4.35642 0.00064 0.00000 0.02311 0.02313 4.37955 R9 2.05794 0.00002 0.00000 0.00010 0.00010 2.05805 R10 2.86224 0.00009 0.00000 0.00073 0.00070 2.86293 R11 4.35605 0.00064 0.00000 0.02374 0.02377 4.37981 R12 2.07045 0.00016 0.00000 -0.00019 -0.00024 2.07021 R13 2.07653 0.00002 0.00000 0.00013 0.00013 2.07666 R14 2.94467 -0.00003 0.00000 0.00036 0.00032 2.94500 R15 4.42381 0.00052 0.00000 -0.00039 -0.00040 4.42341 R16 2.07653 0.00002 0.00000 0.00012 0.00012 2.07665 R17 2.07045 0.00016 0.00000 -0.00020 -0.00024 2.07021 R18 4.42294 0.00052 0.00000 0.00037 0.00035 4.42329 R19 2.03517 0.00012 0.00000 0.00057 0.00057 2.03574 R20 2.62247 0.00089 0.00000 0.00196 0.00205 2.62451 R21 2.63127 0.00053 0.00000 0.00100 0.00107 2.63233 R22 2.03517 0.00012 0.00000 0.00058 0.00058 2.03575 R23 2.63124 0.00053 0.00000 0.00106 0.00113 2.63237 R24 2.69198 -0.00013 0.00000 0.00081 0.00077 2.69275 R25 2.69200 -0.00013 0.00000 0.00078 0.00075 2.69274 R26 2.07451 0.00027 0.00000 0.00175 0.00178 2.07629 R27 2.07598 0.00000 0.00000 -0.00088 -0.00088 2.07510 A1 2.09080 0.00001 0.00000 -0.00065 -0.00064 2.09016 A2 2.09917 0.00008 0.00000 0.00008 0.00009 2.09925 A3 2.06747 -0.00010 0.00000 0.00028 0.00028 2.06775 A4 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09016 A5 2.06749 -0.00010 0.00000 0.00024 0.00024 2.06773 A6 2.09916 0.00008 0.00000 0.00010 0.00010 2.09926 A7 2.08146 -0.00005 0.00000 -0.00067 -0.00070 2.08075 A8 2.09997 -0.00011 0.00000 -0.00065 -0.00065 2.09932 A9 1.72250 0.00058 0.00000 0.00447 0.00448 1.72698 A10 2.01860 0.00000 0.00000 -0.00183 -0.00182 2.01678 A11 1.73308 0.00002 0.00000 0.00624 0.00623 1.73931 A12 1.63773 -0.00025 0.00000 -0.00354 -0.00356 1.63417 A13 2.08145 -0.00005 0.00000 -0.00065 -0.00069 2.08077 A14 2.09993 -0.00011 0.00000 -0.00058 -0.00058 2.09935 A15 1.72262 0.00058 0.00000 0.00431 0.00432 1.72694 A16 2.01861 0.00000 0.00000 -0.00182 -0.00181 2.01680 A17 1.73295 0.00002 0.00000 0.00632 0.00631 1.73926 A18 1.63782 -0.00025 0.00000 -0.00368 -0.00370 1.63412 A19 1.91482 0.00000 0.00000 -0.00492 -0.00495 1.90987 A20 1.87825 -0.00003 0.00000 0.00160 0.00162 1.87987 A21 1.96725 0.00007 0.00000 0.00050 0.00050 1.96775 A22 1.84368 0.00003 0.00000 0.00026 0.00027 1.84395 A23 1.94732 -0.00006 0.00000 0.00253 0.00253 1.94986 A24 1.90710 0.00000 0.00000 0.00004 0.00002 1.90712 A25 2.15620 0.00021 0.00000 -0.00142 -0.00144 2.15476 A26 1.96725 0.00007 0.00000 0.00050 0.00050 1.96776 A27 1.87827 -0.00003 0.00000 0.00157 0.00159 1.87986 A28 1.91480 0.00000 0.00000 -0.00491 -0.00494 1.90986 A29 1.90709 0.00000 0.00000 0.00004 0.00003 1.90712 A30 1.94733 -0.00006 0.00000 0.00252 0.00253 1.94986 A31 1.84366 0.00003 0.00000 0.00029 0.00030 1.84396 A32 2.15654 0.00021 0.00000 -0.00173 -0.00175 2.15479 A33 1.54509 0.00016 0.00000 -0.00012 -0.00016 1.54493 A34 1.86577 -0.00010 0.00000 -0.00150 -0.00151 1.86426 A35 1.84237 0.00054 0.00000 0.01943 0.01947 1.86183 A36 2.22741 -0.00024 0.00000 -0.00790 -0.00790 2.21951 A37 1.99571 0.00010 0.00000 -0.00075 -0.00081 1.99490 A38 1.90340 -0.00017 0.00000 -0.00077 -0.00088 1.90252 A39 1.86574 -0.00010 0.00000 -0.00139 -0.00140 1.86434 A40 1.54503 0.00016 0.00000 0.00007 0.00004 1.54507 A41 1.84228 0.00054 0.00000 0.01950 0.01954 1.86182 A42 2.22744 -0.00024 0.00000 -0.00798 -0.00798 2.21945 A43 1.90343 -0.00017 0.00000 -0.00083 -0.00095 1.90248 A44 1.99576 0.00010 0.00000 -0.00082 -0.00089 1.99487 A45 1.86684 -0.00004 0.00000 -0.00116 -0.00138 1.86546 A46 1.86683 -0.00004 0.00000 -0.00115 -0.00136 1.86547 A47 1.87553 0.00038 0.00000 -0.00165 -0.00189 1.87364 A48 1.91641 -0.00023 0.00000 0.00258 0.00269 1.91910 A49 1.91598 -0.00005 0.00000 -0.00023 -0.00019 1.91579 A50 1.91639 -0.00023 0.00000 0.00260 0.00271 1.91911 A51 1.91597 -0.00005 0.00000 -0.00021 -0.00017 1.91580 A52 1.92299 0.00018 0.00000 -0.00303 -0.00309 1.91990 A53 1.05868 -0.00018 0.00000 0.00260 0.00260 1.06127 A54 1.80833 0.00013 0.00000 0.01430 0.01426 1.82259 A55 1.80841 0.00013 0.00000 0.01425 0.01421 1.82261 D1 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00002 D2 -2.90050 0.00009 0.00000 0.00131 0.00131 -2.89919 D3 2.90056 -0.00009 0.00000 -0.00130 -0.00130 2.89926 D4 0.00001 0.00000 0.00000 0.00004 0.00004 0.00005 D5 -0.08817 -0.00025 0.00000 -0.01006 -0.01006 -0.09823 D6 -2.78459 0.00015 0.00000 -0.00190 -0.00191 -2.78650 D7 1.75905 0.00012 0.00000 -0.00006 -0.00005 1.75900 D8 -2.98749 -0.00015 0.00000 -0.00868 -0.00868 -2.99617 D9 0.59928 0.00025 0.00000 -0.00053 -0.00053 0.59875 D10 -1.14027 0.00022 0.00000 0.00132 0.00133 -1.13894 D11 2.98748 0.00015 0.00000 0.00876 0.00875 2.99624 D12 -0.59920 -0.00025 0.00000 0.00035 0.00036 -0.59885 D13 1.14018 -0.00022 0.00000 -0.00125 -0.00126 1.13893 D14 0.08813 0.00025 0.00000 0.01021 0.01021 0.09834 D15 2.78463 -0.00015 0.00000 0.00180 0.00181 2.78644 D16 -1.75917 -0.00012 0.00000 0.00020 0.00020 -1.75898 D17 0.56741 0.00029 0.00000 -0.00018 -0.00019 0.56722 D18 -1.53657 0.00027 0.00000 -0.00160 -0.00160 -1.53817 D19 2.74885 0.00025 0.00000 -0.00027 -0.00028 2.74857 D20 -3.00400 -0.00011 0.00000 -0.00803 -0.00803 -3.01203 D21 1.17520 -0.00012 0.00000 -0.00944 -0.00944 1.16576 D22 -0.82255 -0.00014 0.00000 -0.00812 -0.00812 -0.83068 D23 -1.21974 -0.00022 0.00000 -0.00313 -0.00314 -1.22288 D24 2.95946 -0.00023 0.00000 -0.00455 -0.00456 2.95491 D25 0.96171 -0.00025 0.00000 -0.00322 -0.00323 0.95847 D26 -0.98821 0.00011 0.00000 0.00185 0.00185 -0.98635 D27 1.26465 -0.00010 0.00000 -0.00693 -0.00694 1.25771 D28 -3.01327 0.00010 0.00000 -0.00581 -0.00579 -3.01906 D29 -3.11295 -0.00001 0.00000 -0.00048 -0.00050 -3.11345 D30 -0.86009 -0.00022 0.00000 -0.00927 -0.00929 -0.86939 D31 1.14517 -0.00002 0.00000 -0.00814 -0.00814 1.13703 D32 1.13188 0.00004 0.00000 0.00118 0.00117 1.13305 D33 -2.89845 -0.00017 0.00000 -0.00761 -0.00762 -2.90607 D34 -0.89318 0.00003 0.00000 -0.00648 -0.00648 -0.89966 D35 -2.74912 -0.00025 0.00000 0.00064 0.00065 -2.74847 D36 1.53629 -0.00027 0.00000 0.00199 0.00199 1.53828 D37 -0.56768 -0.00029 0.00000 0.00055 0.00056 -0.56712 D38 0.82237 0.00014 0.00000 0.00824 0.00825 0.83062 D39 -1.17541 0.00013 0.00000 0.00959 0.00959 -1.16582 D40 3.00381 0.00011 0.00000 0.00816 0.00816 3.01197 D41 -0.96179 0.00025 0.00000 0.00333 0.00334 -0.95845 D42 -2.95957 0.00023 0.00000 0.00468 0.00469 -2.95488 D43 1.21965 0.00022 0.00000 0.00324 0.00325 1.22290 D44 -1.26485 0.00010 0.00000 0.00708 0.00709 -1.25776 D45 0.98800 -0.00011 0.00000 -0.00170 -0.00170 0.98629 D46 3.01309 -0.00010 0.00000 0.00594 0.00592 3.01901 D47 0.85988 0.00022 0.00000 0.00941 0.00943 0.86932 D48 3.11273 0.00001 0.00000 0.00062 0.00064 3.11338 D49 -1.14536 0.00002 0.00000 0.00827 0.00827 -1.13709 D50 2.89825 0.00017 0.00000 0.00774 0.00776 2.90601 D51 -1.13209 -0.00004 0.00000 -0.00104 -0.00103 -1.13312 D52 0.89300 -0.00003 0.00000 0.00660 0.00660 0.89960 D53 1.77451 0.00015 0.00000 0.00497 0.00494 1.77944 D54 -2.48886 0.00013 0.00000 0.00460 0.00458 -2.48428 D55 -0.41838 0.00011 0.00000 0.00616 0.00614 -0.41225 D56 0.00017 0.00000 0.00000 -0.00022 -0.00022 -0.00005 D57 2.08755 0.00000 0.00000 0.00210 0.00212 2.08967 D58 -2.16343 0.00000 0.00000 0.00397 0.00399 -2.15944 D59 2.16378 0.00000 0.00000 -0.00441 -0.00444 2.15935 D60 -2.03202 0.00000 0.00000 -0.00209 -0.00210 -2.03412 D61 0.00018 0.00000 0.00000 -0.00022 -0.00022 -0.00004 D62 -2.08718 0.00000 0.00000 -0.00258 -0.00260 -2.08977 D63 0.00020 0.00000 0.00000 -0.00026 -0.00026 -0.00006 D64 2.03241 0.00000 0.00000 0.00160 0.00162 2.03402 D65 0.45303 -0.00014 0.00000 -0.00679 -0.00676 0.44626 D66 -1.25997 -0.00019 0.00000 -0.01610 -0.01611 -1.27609 D67 -1.77461 -0.00015 0.00000 -0.00478 -0.00475 -1.77936 D68 0.41828 -0.00011 0.00000 -0.00597 -0.00594 0.41233 D69 2.48874 -0.00013 0.00000 -0.00440 -0.00437 2.48437 D70 -0.45300 0.00014 0.00000 0.00672 0.00669 -0.44630 D71 1.25987 0.00019 0.00000 0.01612 0.01614 1.27601 D72 0.00012 0.00000 0.00000 -0.00009 -0.00009 0.00003 D73 -1.77219 -0.00001 0.00000 0.00472 0.00473 -1.76746 D74 1.98404 0.00049 0.00000 0.02148 0.02149 2.00553 D75 1.77253 0.00001 0.00000 -0.00522 -0.00523 1.76730 D76 0.00022 0.00000 0.00000 -0.00040 -0.00040 -0.00019 D77 -2.52674 0.00050 0.00000 0.01636 0.01636 -2.51038 D78 -1.98390 -0.00049 0.00000 -0.02155 -0.02157 -2.00546 D79 2.52697 -0.00050 0.00000 -0.01674 -0.01674 2.51023 D80 0.00002 0.00000 0.00000 0.00002 0.00002 0.00004 D81 -1.92365 0.00006 0.00000 0.01620 0.01615 -1.90750 D82 2.69188 -0.00041 0.00000 0.00722 0.00719 2.69906 D83 0.07559 0.00013 0.00000 0.02396 0.02397 0.09956 D84 1.92355 -0.00006 0.00000 -0.01610 -0.01604 1.90751 D85 -0.07562 -0.00013 0.00000 -0.02399 -0.02400 -0.09963 D86 -2.69207 0.00041 0.00000 -0.00689 -0.00685 -2.69892 D87 -0.12097 -0.00025 0.00000 -0.03837 -0.03839 -0.15937 D88 1.96270 -0.00043 0.00000 -0.03477 -0.03473 1.92797 D89 -2.20390 -0.00038 0.00000 -0.03702 -0.03697 -2.24087 D90 0.12099 0.00025 0.00000 0.03838 0.03841 0.15939 D91 -1.96270 0.00043 0.00000 0.03480 0.03476 -1.92794 D92 2.20392 0.00038 0.00000 0.03702 0.03697 2.24088 D93 -0.48281 -0.00017 0.00000 0.00283 0.00297 -0.47985 D94 -1.57548 -0.00002 0.00000 -0.00408 -0.00408 -1.57955 D95 1.57566 0.00002 0.00000 0.00391 0.00391 1.57956 D96 0.48300 0.00017 0.00000 -0.00300 -0.00314 0.47986 D97 -2.59518 -0.00007 0.00000 0.00339 0.00346 -2.59172 D98 2.59534 0.00007 0.00000 -0.00352 -0.00359 2.59175 Item Value Threshold Converged? Maximum Force 0.001013 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.043340 0.001800 NO RMS Displacement 0.008550 0.001200 NO Predicted change in Energy=-1.121170D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.049877 0.418888 0.046503 2 1 0 -0.484367 0.959090 -0.710336 3 6 0 -1.049824 -0.989163 0.046461 4 1 0 -0.484264 -1.529282 -0.710400 5 6 0 -1.992235 -1.650115 0.819023 6 1 0 -2.094145 -2.730284 0.724544 7 6 0 -1.992277 1.079748 0.819140 8 1 0 -2.094307 2.159906 0.724677 9 6 0 -2.442543 0.493974 2.141769 10 1 0 -3.425974 0.899320 2.403880 11 1 0 -1.755639 0.856640 2.919111 12 6 0 -2.442482 -1.064450 2.141717 13 1 0 -1.755507 -1.427114 2.918994 14 1 0 -3.425869 -1.469889 2.403840 15 6 0 -3.908873 0.409169 -0.298314 16 1 0 -3.629655 1.060061 -1.110032 17 6 0 -3.908755 -0.979664 -0.298354 18 1 0 -3.629565 -1.630415 -1.110201 19 8 0 -4.989721 0.862704 0.454308 20 8 0 -4.989584 -1.433384 0.454217 21 6 0 -5.595877 -0.285402 1.041584 22 1 0 -5.425703 -0.285430 2.127050 23 1 0 -6.673458 -0.285452 0.830325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088313 0.000000 3 C 1.408052 2.165220 0.000000 4 H 2.165222 2.488372 1.088312 0.000000 5 C 2.401166 3.379432 1.386307 2.151212 0.000000 6 H 3.386373 4.273377 2.140538 2.468438 1.089071 7 C 1.386298 2.151197 2.401176 3.379443 2.729863 8 H 2.140537 2.468426 3.386379 4.273382 3.812556 9 C 2.517002 3.490744 2.920562 4.007904 2.559210 10 H 3.381402 4.284270 3.843161 4.924480 3.326710 11 H 2.990252 3.847015 3.486730 4.525745 3.278745 12 C 2.920542 4.007885 2.516996 3.490739 1.515007 13 H 3.486667 4.525683 2.990190 3.846947 2.125006 14 H 3.843157 4.924477 3.381409 4.284280 2.144629 15 C 2.879732 3.492767 3.201307 3.956684 3.026978 16 H 2.898953 3.172190 3.491751 4.093640 3.707756 17 C 3.201259 3.956631 2.879665 3.492706 2.317560 18 H 3.491762 4.093617 2.898988 3.172221 2.530443 19 O 3.985681 4.654450 4.372476 5.232331 3.928385 20 O 4.372464 5.232313 3.985638 4.654400 3.027236 21 C 4.706626 5.544864 4.706607 5.544842 3.859820 22 H 4.896182 5.832358 4.896163 5.832333 3.919439 23 H 5.721463 6.498259 5.721443 6.498236 4.876093 6 7 8 9 10 6 H 0.000000 7 C 3.812568 0.000000 8 H 4.890190 1.089071 0.000000 9 C 3.539174 1.514998 2.214667 0.000000 10 H 4.215206 2.144631 2.486391 1.095510 0.000000 11 H 4.218618 2.125007 2.574634 1.098919 1.748514 12 C 2.214661 2.559196 3.539167 1.558425 2.211872 13 H 2.574595 3.278690 4.218594 2.183273 2.910000 14 H 2.486387 3.326727 4.215218 2.211871 2.369209 15 C 3.767710 2.317697 2.721074 2.848039 2.788422 16 H 4.482206 2.530433 2.633079 3.507691 3.523478 17 C 2.720993 3.027021 3.767720 3.205556 3.326519 18 H 2.633157 3.707836 4.482224 4.061695 4.334717 19 O 4.622441 3.027355 3.184220 3.077597 2.499496 20 O 3.184116 3.928467 4.622501 3.612473 3.418709 21 C 4.282533 3.859928 4.282634 3.429482 2.822746 22 H 4.363899 3.919535 4.364003 3.083331 2.340766 23 H 5.192157 4.876202 5.192260 4.497558 3.798146 11 12 13 14 15 11 H 0.000000 12 C 2.183274 0.000000 13 H 2.283755 1.098918 0.000000 14 H 2.909967 1.095508 1.748520 0.000000 15 C 3.897239 3.205559 4.284857 3.326528 0.000000 16 H 4.448292 4.061625 5.092300 4.334682 1.077269 17 C 4.284857 2.847998 3.897181 2.788432 1.388833 18 H 5.092387 3.507771 4.448353 3.523599 2.212934 19 O 4.066273 3.612437 4.666701 3.418670 1.392971 20 O 4.666724 3.077580 4.066254 2.499513 2.264783 21 C 4.424567 3.429447 4.424547 2.822709 2.263567 22 H 3.924418 3.083293 3.924406 2.340704 2.943745 23 H 5.463730 4.497526 5.463714 3.798115 3.065821 16 17 18 19 20 16 H 0.000000 17 C 2.212961 0.000000 18 H 2.690476 1.077274 0.000000 19 O 2.082280 2.264798 3.242431 0.000000 20 O 3.242461 1.392989 2.082278 2.296088 0.000000 21 C 3.210257 2.263584 3.210237 1.424944 1.424939 22 H 3.938887 2.943753 3.938895 2.075177 2.075179 23 H 3.852289 3.065849 3.852253 2.072347 2.072350 21 22 23 21 C 0.000000 22 H 1.098725 0.000000 23 H 1.098094 1.799552 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.110590 0.703946 -0.723681 2 1 0 2.650983 1.244045 -1.498726 3 6 0 2.110558 -0.704106 -0.723596 4 1 0 2.650937 -1.244327 -1.498564 5 6 0 1.193976 -1.364930 0.079546 6 1 0 1.088956 -2.445101 -0.011437 7 6 0 1.194098 1.364934 0.079413 8 1 0 1.089087 2.445090 -0.011749 9 6 0 0.787457 0.779307 1.416164 10 1 0 -0.186816 1.184736 1.710379 11 1 0 1.499529 1.142000 2.170506 12 6 0 0.787424 -0.779118 1.416254 13 1 0 1.499523 -1.141754 2.170595 14 1 0 -0.186851 -1.184472 1.710553 15 6 0 -0.758185 0.694372 -0.974463 16 1 0 -0.505725 1.345174 -1.794968 17 6 0 -0.758150 -0.694460 -0.974379 18 1 0 -0.505799 -1.345302 -1.794893 19 8 0 -1.813719 1.148042 -0.186809 20 8 0 -1.813720 -1.148046 -0.186692 21 6 0 -2.400337 0.000026 0.420154 22 1 0 -2.194624 0.000085 1.499449 23 1 0 -3.484273 0.000024 0.244382 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9093587 1.0139468 0.9497359 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 650.6375638078 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: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise2\exo_TS_ICR_frame21_B3L.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000020 -0.002110 0.000006 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) = -500.488665593 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037737 0.000064068 0.000006211 2 1 0.000016185 0.000007250 0.000025015 3 6 -0.000042457 -0.000063800 0.000007250 4 1 0.000015689 -0.000007332 0.000024441 5 6 0.000355235 0.000047174 -0.000024860 6 1 -0.000035939 0.000006296 0.000010360 7 6 0.000348737 -0.000044896 -0.000027410 8 1 -0.000033210 -0.000005830 0.000012343 9 6 -0.000000258 -0.000014507 0.000016868 10 1 -0.000009420 -0.000089301 0.000075941 11 1 0.000023776 -0.000003448 -0.000048391 12 6 -0.000000553 0.000013675 0.000013868 13 1 0.000023470 0.000002989 -0.000048183 14 1 -0.000010037 0.000089200 0.000077592 15 6 -0.000276942 -0.000243421 0.000053887 16 1 0.000049528 0.000006381 0.000044581 17 6 -0.000287006 0.000243112 0.000052235 18 1 0.000052821 -0.000006737 0.000047412 19 8 -0.000163342 -0.000157062 0.000209301 20 8 -0.000163037 0.000156829 0.000209294 21 6 -0.000090308 -0.000000420 -0.000598127 22 1 0.000194646 0.000000153 -0.000110870 23 1 0.000070160 -0.000000371 -0.000028758 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598127 RMS 0.000132351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000321497 RMS 0.000061713 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04201 0.00052 0.00118 0.00208 0.00369 Eigenvalues --- 0.00704 0.01368 0.01400 0.01492 0.01500 Eigenvalues --- 0.01823 0.01977 0.02289 0.02364 0.02508 Eigenvalues --- 0.02904 0.03107 0.03306 0.03318 0.03725 Eigenvalues --- 0.04102 0.04285 0.04725 0.05029 0.05274 Eigenvalues --- 0.05284 0.05447 0.05485 0.06209 0.06462 Eigenvalues --- 0.08226 0.08326 0.08867 0.09323 0.11185 Eigenvalues --- 0.11770 0.12150 0.12713 0.15476 0.16218 Eigenvalues --- 0.16905 0.18874 0.22982 0.23902 0.25514 Eigenvalues --- 0.26024 0.27569 0.28223 0.29809 0.30385 Eigenvalues --- 0.30982 0.32065 0.33283 0.33971 0.35162 Eigenvalues --- 0.35182 0.36041 0.36145 0.38800 0.38922 Eigenvalues --- 0.40701 0.40968 0.43199 Eigenvectors required to have negative eigenvalues: R11 R8 D77 D79 D82 1 -0.56348 -0.56324 0.17303 -0.17295 -0.14703 D86 R20 D75 D73 D9 1 0.14695 0.13291 0.11392 -0.11385 0.10522 RFO step: Lambda0=2.367659357D-06 Lambda=-7.92816645D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00185862 RMS(Int)= 0.00000309 Iteration 2 RMS(Cart)= 0.00000252 RMS(Int)= 0.00000166 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R2 2.66083 0.00001 0.00000 -0.00050 -0.00050 2.66034 R3 2.61972 -0.00006 0.00000 0.00046 0.00046 2.62018 R4 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R5 2.61974 -0.00006 0.00000 0.00039 0.00039 2.62013 R6 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R7 2.86295 -0.00004 0.00000 0.00024 0.00024 2.86319 R8 4.37955 0.00023 0.00000 -0.00187 -0.00187 4.37769 R9 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R10 2.86293 -0.00004 0.00000 0.00029 0.00029 2.86322 R11 4.37981 0.00024 0.00000 -0.00288 -0.00288 4.37693 R12 2.07021 0.00002 0.00000 0.00002 0.00002 2.07024 R13 2.07666 -0.00002 0.00000 -0.00008 -0.00008 2.07658 R14 2.94500 -0.00014 0.00000 -0.00043 -0.00044 2.94456 R15 4.42341 0.00003 0.00000 0.01159 0.01159 4.43499 R16 2.07665 -0.00002 0.00000 -0.00007 -0.00007 2.07658 R17 2.07021 0.00002 0.00000 0.00004 0.00003 2.07024 R18 4.42329 0.00003 0.00000 0.01175 0.01175 4.43504 R19 2.03574 -0.00002 0.00000 0.00004 0.00004 2.03578 R20 2.62451 -0.00016 0.00000 0.00068 0.00068 2.62519 R21 2.63233 -0.00001 0.00000 -0.00011 -0.00011 2.63222 R22 2.03575 -0.00002 0.00000 0.00001 0.00001 2.03576 R23 2.63237 -0.00001 0.00000 -0.00023 -0.00023 2.63214 R24 2.69275 -0.00032 0.00000 -0.00114 -0.00114 2.69162 R25 2.69274 -0.00032 0.00000 -0.00110 -0.00110 2.69164 R26 2.07629 0.00007 0.00000 -0.00014 -0.00014 2.07615 R27 2.07510 -0.00006 0.00000 -0.00017 -0.00017 2.07493 A1 2.09016 0.00002 0.00000 0.00030 0.00030 2.09046 A2 2.09925 0.00001 0.00000 0.00010 0.00010 2.09936 A3 2.06775 -0.00002 0.00000 -0.00026 -0.00026 2.06749 A4 2.09016 0.00002 0.00000 0.00029 0.00029 2.09045 A5 2.06773 -0.00002 0.00000 -0.00018 -0.00018 2.06755 A6 2.09926 0.00001 0.00000 0.00007 0.00007 2.09933 A7 2.08075 -0.00001 0.00000 -0.00003 -0.00003 2.08073 A8 2.09932 0.00002 0.00000 -0.00027 -0.00027 2.09905 A9 1.72698 0.00007 0.00000 0.00036 0.00036 1.72734 A10 2.01678 -0.00001 0.00000 -0.00038 -0.00038 2.01640 A11 1.73931 -0.00002 0.00000 0.00044 0.00044 1.73975 A12 1.63417 -0.00006 0.00000 0.00073 0.00073 1.63491 A13 2.08077 -0.00001 0.00000 -0.00007 -0.00007 2.08070 A14 2.09935 0.00002 0.00000 -0.00038 -0.00038 2.09898 A15 1.72694 0.00007 0.00000 0.00055 0.00055 1.72749 A16 2.01680 -0.00001 0.00000 -0.00043 -0.00043 2.01637 A17 1.73926 -0.00002 0.00000 0.00049 0.00049 1.73975 A18 1.63412 -0.00006 0.00000 0.00095 0.00095 1.63507 A19 1.90987 0.00000 0.00000 0.00060 0.00061 1.91048 A20 1.87987 -0.00001 0.00000 -0.00022 -0.00022 1.87964 A21 1.96775 0.00000 0.00000 -0.00016 -0.00016 1.96759 A22 1.84395 0.00003 0.00000 0.00038 0.00038 1.84433 A23 1.94986 -0.00001 0.00000 -0.00082 -0.00082 1.94903 A24 1.90712 -0.00001 0.00000 0.00027 0.00027 1.90739 A25 2.15476 0.00002 0.00000 0.00106 0.00105 2.15581 A26 1.96776 0.00000 0.00000 -0.00018 -0.00017 1.96758 A27 1.87986 -0.00001 0.00000 -0.00019 -0.00019 1.87967 A28 1.90986 0.00000 0.00000 0.00062 0.00062 1.91048 A29 1.90712 -0.00001 0.00000 0.00026 0.00026 1.90738 A30 1.94986 -0.00001 0.00000 -0.00081 -0.00082 1.94904 A31 1.84396 0.00003 0.00000 0.00035 0.00035 1.84432 A32 2.15479 0.00002 0.00000 0.00105 0.00104 2.15583 A33 1.54493 -0.00007 0.00000 -0.00013 -0.00013 1.54480 A34 1.86426 -0.00001 0.00000 0.00007 0.00007 1.86434 A35 1.86183 0.00011 0.00000 0.00301 0.00301 1.86485 A36 2.21951 0.00003 0.00000 -0.00110 -0.00110 2.21841 A37 1.99490 -0.00001 0.00000 -0.00021 -0.00021 1.99469 A38 1.90252 -0.00002 0.00000 -0.00032 -0.00032 1.90220 A39 1.86434 -0.00002 0.00000 -0.00017 -0.00017 1.86417 A40 1.54507 -0.00007 0.00000 -0.00051 -0.00051 1.54456 A41 1.86182 0.00011 0.00000 0.00298 0.00298 1.86480 A42 2.21945 0.00003 0.00000 -0.00092 -0.00092 2.21853 A43 1.90248 -0.00002 0.00000 -0.00020 -0.00020 1.90228 A44 1.99487 -0.00001 0.00000 -0.00010 -0.00010 1.99477 A45 1.86546 -0.00006 0.00000 0.00000 0.00000 1.86546 A46 1.86547 -0.00006 0.00000 -0.00002 -0.00002 1.86545 A47 1.87364 0.00017 0.00000 0.00068 0.00067 1.87431 A48 1.91910 -0.00013 0.00000 -0.00109 -0.00109 1.91800 A49 1.91579 -0.00001 0.00000 0.00039 0.00039 1.91618 A50 1.91911 -0.00013 0.00000 -0.00113 -0.00113 1.91798 A51 1.91580 -0.00001 0.00000 0.00036 0.00036 1.91616 A52 1.91990 0.00011 0.00000 0.00079 0.00079 1.92068 A53 1.06127 -0.00005 0.00000 -0.00403 -0.00402 1.05725 A54 1.82259 0.00011 0.00000 0.00111 0.00111 1.82370 A55 1.82261 0.00011 0.00000 0.00105 0.00105 1.82366 D1 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 -2.89919 -0.00001 0.00000 -0.00084 -0.00084 -2.90003 D3 2.89926 0.00001 0.00000 0.00067 0.00067 2.89993 D4 0.00005 0.00000 0.00000 -0.00015 -0.00015 -0.00010 D5 -0.09823 0.00001 0.00000 -0.00005 -0.00005 -0.09828 D6 -2.78650 0.00000 0.00000 0.00222 0.00222 -2.78427 D7 1.75900 0.00003 0.00000 0.00085 0.00085 1.75985 D8 -2.99617 0.00000 0.00000 -0.00077 -0.00077 -2.99694 D9 0.59875 -0.00001 0.00000 0.00151 0.00151 0.60026 D10 -1.13894 0.00002 0.00000 0.00014 0.00014 -1.13880 D11 2.99624 0.00000 0.00000 0.00058 0.00058 2.99681 D12 -0.59885 0.00001 0.00000 -0.00119 -0.00119 -0.60003 D13 1.13893 -0.00002 0.00000 -0.00017 -0.00017 1.13876 D14 0.09834 -0.00001 0.00000 -0.00028 -0.00028 0.09805 D15 2.78644 0.00000 0.00000 -0.00204 -0.00204 2.78439 D16 -1.75898 -0.00003 0.00000 -0.00102 -0.00102 -1.76000 D17 0.56722 0.00000 0.00000 0.00109 0.00109 0.56831 D18 -1.53817 0.00002 0.00000 0.00100 0.00100 -1.53718 D19 2.74857 -0.00001 0.00000 0.00037 0.00036 2.74894 D20 -3.01203 0.00001 0.00000 -0.00053 -0.00053 -3.01255 D21 1.16576 0.00002 0.00000 -0.00062 -0.00062 1.16514 D22 -0.83068 -0.00001 0.00000 -0.00125 -0.00125 -0.83192 D23 -1.22288 -0.00005 0.00000 0.00027 0.00027 -1.22261 D24 2.95491 -0.00003 0.00000 0.00018 0.00018 2.95509 D25 0.95847 -0.00006 0.00000 -0.00045 -0.00045 0.95802 D26 -0.98635 0.00000 0.00000 -0.00001 -0.00001 -0.98636 D27 1.25771 0.00000 0.00000 -0.00121 -0.00121 1.25650 D28 -3.01906 -0.00002 0.00000 -0.00114 -0.00114 -3.02020 D29 -3.11345 -0.00001 0.00000 -0.00021 -0.00021 -3.11366 D30 -0.86939 -0.00001 0.00000 -0.00142 -0.00142 -0.87080 D31 1.13703 -0.00003 0.00000 -0.00135 -0.00135 1.13568 D32 1.13305 0.00002 0.00000 -0.00006 -0.00006 1.13299 D33 -2.90607 0.00002 0.00000 -0.00126 -0.00126 -2.90734 D34 -0.89966 0.00000 0.00000 -0.00119 -0.00120 -0.90086 D35 -2.74847 0.00001 0.00000 -0.00077 -0.00077 -2.74924 D36 1.53828 -0.00002 0.00000 -0.00141 -0.00141 1.53687 D37 -0.56712 0.00000 0.00000 -0.00149 -0.00149 -0.56861 D38 0.83062 0.00001 0.00000 0.00134 0.00134 0.83196 D39 -1.16582 -0.00002 0.00000 0.00070 0.00070 -1.16512 D40 3.01197 -0.00001 0.00000 0.00062 0.00061 3.01259 D41 -0.95845 0.00006 0.00000 0.00039 0.00039 -0.95806 D42 -2.95488 0.00003 0.00000 -0.00025 -0.00025 -2.95513 D43 1.22290 0.00005 0.00000 -0.00033 -0.00033 1.22257 D44 -1.25776 0.00000 0.00000 0.00131 0.00131 -1.25646 D45 0.98629 0.00000 0.00000 0.00010 0.00010 0.98639 D46 3.01901 0.00002 0.00000 0.00123 0.00124 3.02025 D47 0.86932 0.00001 0.00000 0.00154 0.00155 0.87086 D48 3.11338 0.00001 0.00000 0.00033 0.00033 3.11371 D49 -1.13709 0.00003 0.00000 0.00147 0.00147 -1.13562 D50 2.90601 -0.00002 0.00000 0.00139 0.00139 2.90740 D51 -1.13312 -0.00002 0.00000 0.00018 0.00018 -1.13294 D52 0.89960 0.00000 0.00000 0.00131 0.00132 0.90092 D53 1.77944 -0.00005 0.00000 -0.00555 -0.00555 1.77390 D54 -2.48428 -0.00004 0.00000 -0.00532 -0.00532 -2.48959 D55 -0.41225 -0.00004 0.00000 -0.00520 -0.00520 -0.41745 D56 -0.00005 0.00000 0.00000 0.00021 0.00021 0.00016 D57 2.08967 -0.00001 0.00000 0.00004 0.00004 2.08971 D58 -2.15944 0.00001 0.00000 0.00015 0.00015 -2.15928 D59 2.15935 -0.00001 0.00000 0.00026 0.00026 2.15961 D60 -2.03412 -0.00002 0.00000 0.00009 0.00009 -2.03403 D61 -0.00004 0.00000 0.00000 0.00020 0.00020 0.00016 D62 -2.08977 0.00001 0.00000 0.00041 0.00041 -2.08936 D63 -0.00006 0.00000 0.00000 0.00024 0.00024 0.00018 D64 2.03402 0.00002 0.00000 0.00035 0.00035 2.03438 D65 0.44626 0.00004 0.00000 0.00517 0.00517 0.45144 D66 -1.27609 -0.00002 0.00000 0.00524 0.00525 -1.27084 D67 -1.77936 0.00005 0.00000 0.00521 0.00521 -1.77415 D68 0.41233 0.00004 0.00000 0.00486 0.00486 0.41719 D69 2.48437 0.00004 0.00000 0.00495 0.00495 2.48932 D70 -0.44630 -0.00004 0.00000 -0.00502 -0.00501 -0.45132 D71 1.27601 0.00002 0.00000 -0.00499 -0.00499 1.27102 D72 0.00003 0.00000 0.00000 -0.00004 -0.00004 -0.00001 D73 -1.76746 0.00010 0.00000 0.00120 0.00120 -1.76626 D74 2.00553 0.00011 0.00000 0.00325 0.00325 2.00878 D75 1.76730 -0.00010 0.00000 -0.00066 -0.00066 1.76664 D76 -0.00019 0.00000 0.00000 0.00057 0.00057 0.00039 D77 -2.51038 0.00001 0.00000 0.00262 0.00262 -2.50776 D78 -2.00546 -0.00011 0.00000 -0.00344 -0.00343 -2.00890 D79 2.51023 -0.00001 0.00000 -0.00220 -0.00220 2.50804 D80 0.00004 0.00000 0.00000 -0.00015 -0.00015 -0.00011 D81 -1.90750 -0.00008 0.00000 -0.00185 -0.00185 -1.90935 D82 2.69906 -0.00005 0.00000 -0.00308 -0.00308 2.69598 D83 0.09956 -0.00005 0.00000 -0.00035 -0.00035 0.09921 D84 1.90751 0.00008 0.00000 0.00184 0.00184 1.90935 D85 -0.09963 0.00005 0.00000 0.00059 0.00059 -0.09904 D86 -2.69892 0.00004 0.00000 0.00267 0.00267 -2.69625 D87 -0.15937 0.00006 0.00000 0.00062 0.00062 -0.15874 D88 1.92797 -0.00007 0.00000 -0.00095 -0.00095 1.92702 D89 -2.24087 -0.00002 0.00000 -0.00043 -0.00043 -2.24129 D90 0.15939 -0.00006 0.00000 -0.00071 -0.00071 0.15868 D91 -1.92794 0.00007 0.00000 0.00084 0.00084 -1.92710 D92 2.24088 0.00002 0.00000 0.00035 0.00036 2.24124 D93 -0.47985 -0.00003 0.00000 -0.00168 -0.00168 -0.48153 D94 -1.57955 -0.00002 0.00000 0.00218 0.00218 -1.57737 D95 1.57956 0.00001 0.00000 -0.00220 -0.00219 1.57737 D96 0.47986 0.00003 0.00000 0.00167 0.00166 0.48152 D97 -2.59172 -0.00001 0.00000 -0.00197 -0.00197 -2.59369 D98 2.59175 0.00001 0.00000 0.00190 0.00189 2.59365 Item Value Threshold Converged? Maximum Force 0.000321 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.009802 0.001800 NO RMS Displacement 0.001858 0.001200 NO Predicted change in Energy=-2.780173D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.050148 0.418776 0.045730 2 1 0 -0.484535 0.959267 -0.710807 3 6 0 -1.050032 -0.989014 0.045712 4 1 0 -0.484325 -1.529388 -0.710842 5 6 0 -1.992238 -1.649873 0.818977 6 1 0 -2.093907 -2.730119 0.725070 7 6 0 -1.992585 1.079406 0.818952 8 1 0 -2.094366 2.159653 0.725162 9 6 0 -2.440457 0.493804 2.142647 10 1 0 -3.423722 0.898307 2.406721 11 1 0 -1.752048 0.856751 2.918465 12 6 0 -2.440379 -1.064390 2.142614 13 1 0 -1.752072 -1.427296 2.918547 14 1 0 -3.423648 -1.469011 2.406511 15 6 0 -3.908913 0.409385 -0.296133 16 1 0 -3.629567 1.059346 -1.108578 17 6 0 -3.908957 -0.979806 -0.296238 18 1 0 -3.629366 -1.629762 -1.108590 19 8 0 -4.991690 0.862574 0.453811 20 8 0 -4.991622 -1.433128 0.453711 21 6 0 -5.599200 -0.285313 1.038654 22 1 0 -5.430477 -0.285368 2.124271 23 1 0 -6.676246 -0.285346 0.825138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088300 0.000000 3 C 1.407790 2.165158 0.000000 4 H 2.165155 2.488655 1.088303 0.000000 5 C 2.400989 3.379500 1.386515 2.151433 0.000000 6 H 3.386218 4.273569 2.140712 2.468674 1.089076 7 C 1.386539 2.151467 2.400972 3.379485 2.729279 8 H 2.140718 2.468702 3.386206 4.273565 3.812049 9 C 2.517072 3.490629 2.920473 4.007762 2.558975 10 H 3.382023 4.285034 3.843273 4.924729 3.326154 11 H 2.989497 3.845610 3.486026 4.524671 3.278521 12 C 2.920522 4.007809 2.517090 3.490642 1.515136 13 H 3.486224 4.524881 2.989671 3.845786 2.124950 14 H 3.843244 4.924692 3.381984 4.284992 2.145206 15 C 2.879148 3.492949 3.200872 3.957098 3.026163 16 H 2.897612 3.171665 3.490296 4.092955 3.706236 17 C 3.200899 3.957087 2.879317 3.493142 2.316572 18 H 3.490175 4.092831 2.897574 3.171681 2.529053 19 O 3.987385 4.656193 4.373968 5.233950 3.929688 20 O 4.373924 5.233879 3.987459 4.656304 3.029307 21 C 4.709088 5.547016 4.709146 5.547108 3.862701 22 H 4.899329 5.835162 4.899369 5.835226 3.922646 23 H 5.723307 6.499652 5.723368 6.499751 4.878720 6 7 8 9 10 6 H 0.000000 7 C 3.812028 0.000000 8 H 4.889772 1.089077 0.000000 9 C 3.538827 1.515153 2.214519 0.000000 10 H 4.214479 2.145218 2.487130 1.095522 0.000000 11 H 4.218232 2.124944 2.573968 1.098877 1.748744 12 C 2.214526 2.558997 3.538835 1.558194 2.211085 13 H 2.574012 3.278674 4.218330 2.183236 2.909435 14 H 2.487137 3.326066 4.214395 2.211092 2.367318 15 C 3.767438 2.316173 2.720122 2.848006 2.789243 16 H 4.481134 2.528930 2.632512 3.507746 3.525001 17 C 2.720491 3.025968 3.767253 3.205647 3.326972 18 H 2.632628 3.705950 4.480908 4.061229 4.334839 19 O 4.623653 3.029023 3.185990 3.081712 2.504727 20 O 3.186310 3.929434 4.623402 3.615800 3.421717 21 C 4.285148 3.862435 4.284856 3.435619 2.829358 22 H 4.366608 3.922444 4.366378 3.089929 2.346898 23 H 5.194686 4.878450 5.194385 4.503867 3.805437 11 12 13 14 15 11 H 0.000000 12 C 2.183238 0.000000 13 H 2.284047 1.098881 0.000000 14 H 2.909555 1.095526 1.748739 0.000000 15 C 3.896902 3.205635 4.284803 3.326881 0.000000 16 H 4.447831 4.061364 5.091769 4.334841 1.077289 17 C 4.284800 2.848136 3.897081 2.789211 1.389191 18 H 5.091585 3.507658 4.447815 3.524783 2.212770 19 O 4.070606 3.615859 4.670499 3.421707 1.392912 20 O 4.670481 3.081753 4.070643 2.504647 2.264813 21 C 4.431544 3.435672 4.431537 2.829347 2.263036 22 H 3.932686 3.089967 3.932625 2.346920 2.942141 23 H 5.471210 4.503913 5.471189 3.805418 3.065621 16 17 18 19 20 16 H 0.000000 17 C 2.212712 0.000000 18 H 2.689108 1.077279 0.000000 19 O 2.082105 2.264784 3.241722 0.000000 20 O 3.241662 1.392870 2.082112 2.295702 0.000000 21 C 3.209076 2.263002 3.209119 1.424342 1.424356 22 H 3.937365 2.942130 3.937357 2.073822 2.073817 23 H 3.850936 3.065558 3.851005 2.072036 2.072034 21 22 23 21 C 0.000000 22 H 1.098650 0.000000 23 H 1.098006 1.799914 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.110137 0.704098 -0.725667 2 1 0 2.650113 1.244682 -1.500646 3 6 0 2.110250 -0.703692 -0.725857 4 1 0 2.650317 -1.243973 -1.500988 5 6 0 1.194453 -1.364646 0.078430 6 1 0 1.089695 -2.444881 -0.012152 7 6 0 1.194110 1.364633 0.078746 8 1 0 1.089248 2.444891 -0.011455 9 6 0 0.790792 0.778870 1.416619 10 1 0 -0.183083 1.183339 1.713503 11 1 0 1.504783 1.141725 2.169004 12 6 0 0.790866 -0.779324 1.416396 13 1 0 1.504757 -1.142322 2.168812 14 1 0 -0.183020 -1.183979 1.713006 15 6 0 -0.758468 0.694742 -0.971656 16 1 0 -0.506469 1.344802 -1.792917 17 6 0 -0.758518 -0.694449 -0.971926 18 1 0 -0.506274 -1.344306 -1.793260 19 8 0 -1.815537 1.147838 -0.185836 20 8 0 -1.815476 -1.147864 -0.186215 21 6 0 -2.403134 -0.000120 0.418873 22 1 0 -2.198169 -0.000306 1.498235 23 1 0 -3.486723 -0.000130 0.241526 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100649 1.0129569 0.9488534 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 650.5602656279 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: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise2\exo_TS_ICR_frame21_B3L.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000108 -0.000345 -0.000025 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) = -500.488668686 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037855 0.000053536 0.000006141 2 1 0.000004707 0.000004608 0.000007885 3 6 -0.000028122 -0.000051785 0.000003465 4 1 0.000005038 -0.000004220 0.000008283 5 6 0.000097539 0.000008695 0.000021601 6 1 -0.000026639 0.000005547 -0.000013176 7 6 0.000109758 -0.000011772 0.000024601 8 1 -0.000029786 -0.000006062 -0.000014988 9 6 -0.000006643 0.000002793 -0.000037479 10 1 0.000002628 -0.000010106 0.000047325 11 1 0.000012260 0.000000430 -0.000006211 12 6 -0.000006021 -0.000001810 -0.000033940 13 1 0.000011818 -0.000000238 -0.000006500 14 1 0.000004027 0.000010412 0.000046143 15 6 -0.000062541 -0.000131493 -0.000037679 16 1 0.000025071 0.000017762 0.000033439 17 6 -0.000045243 0.000129738 -0.000031096 18 1 0.000021334 -0.000017827 0.000029989 19 8 0.000014267 0.000070328 -0.000019591 20 8 0.000010137 -0.000069584 -0.000021101 21 6 -0.000095506 0.000000517 -0.000002983 22 1 0.000016656 -0.000000158 0.000010654 23 1 0.000003115 0.000000689 -0.000014782 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131493 RMS 0.000039461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049682 RMS 0.000012894 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04020 0.00053 0.00103 0.00209 0.00369 Eigenvalues --- 0.00462 0.01368 0.01439 0.01478 0.01492 Eigenvalues --- 0.01811 0.01977 0.02289 0.02358 0.02508 Eigenvalues --- 0.02905 0.03107 0.03310 0.03318 0.03725 Eigenvalues --- 0.04103 0.04285 0.04725 0.05000 0.05274 Eigenvalues --- 0.05287 0.05447 0.05479 0.06161 0.06462 Eigenvalues --- 0.08225 0.08321 0.08875 0.09331 0.11185 Eigenvalues --- 0.11770 0.12150 0.12713 0.15477 0.16190 Eigenvalues --- 0.16905 0.18891 0.23026 0.23903 0.25515 Eigenvalues --- 0.26022 0.27565 0.28223 0.29801 0.30385 Eigenvalues --- 0.30981 0.32063 0.33287 0.33982 0.35162 Eigenvalues --- 0.35183 0.36041 0.36145 0.38800 0.38922 Eigenvalues --- 0.40701 0.40975 0.43193 Eigenvectors required to have negative eigenvalues: R8 R11 D79 D77 D86 1 -0.56830 -0.56503 -0.16989 0.16859 0.14658 D82 R20 D73 D75 D12 1 -0.14532 0.13202 -0.11871 0.11698 -0.10515 RFO step: Lambda0=2.253422528D-07 Lambda=-1.00913732D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00120903 RMS(Int)= 0.00000167 Iteration 2 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000082 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05659 0.00000 0.00000 0.00001 0.00001 2.05660 R2 2.66034 0.00003 0.00000 -0.00006 -0.00006 2.66028 R3 2.62018 -0.00004 0.00000 0.00005 0.00005 2.62023 R4 2.05659 0.00000 0.00000 -0.00002 -0.00002 2.05658 R5 2.62013 -0.00004 0.00000 0.00030 0.00030 2.62044 R6 2.05806 0.00000 0.00000 -0.00001 -0.00001 2.05805 R7 2.86319 -0.00001 0.00000 0.00003 0.00003 2.86323 R8 4.37769 0.00004 0.00000 -0.00373 -0.00373 4.37396 R9 2.05806 0.00000 0.00000 -0.00002 -0.00002 2.05804 R10 2.86322 -0.00001 0.00000 -0.00015 -0.00015 2.86307 R11 4.37693 0.00004 0.00000 0.00043 0.00043 4.37736 R12 2.07024 0.00002 0.00000 0.00005 0.00005 2.07029 R13 2.07658 0.00000 0.00000 0.00004 0.00004 2.07662 R14 2.94456 -0.00001 0.00000 -0.00007 -0.00007 2.94449 R15 4.43499 0.00001 0.00000 0.00865 0.00865 4.44364 R16 2.07658 0.00000 0.00000 0.00001 0.00001 2.07659 R17 2.07024 0.00002 0.00000 0.00001 0.00001 2.07025 R18 4.43504 0.00002 0.00000 0.00881 0.00881 4.44384 R19 2.03578 -0.00001 0.00000 -0.00007 -0.00007 2.03571 R20 2.62519 -0.00005 0.00000 0.00005 0.00005 2.62524 R21 2.63222 0.00002 0.00000 -0.00017 -0.00017 2.63205 R22 2.03576 -0.00001 0.00000 0.00003 0.00003 2.03579 R23 2.63214 0.00002 0.00000 0.00027 0.00027 2.63242 R24 2.69162 0.00003 0.00000 0.00041 0.00041 2.69202 R25 2.69164 0.00003 0.00000 0.00026 0.00026 2.69190 R26 2.07615 0.00005 0.00000 0.00001 0.00001 2.07616 R27 2.07493 0.00000 0.00000 -0.00001 -0.00001 2.07492 A1 2.09046 0.00000 0.00000 0.00006 0.00006 2.09052 A2 2.09936 0.00000 0.00000 -0.00003 -0.00003 2.09933 A3 2.06749 0.00000 0.00000 0.00004 0.00004 2.06753 A4 2.09045 0.00001 0.00000 0.00011 0.00011 2.09056 A5 2.06755 0.00000 0.00000 -0.00027 -0.00027 2.06728 A6 2.09933 0.00000 0.00000 0.00011 0.00011 2.09944 A7 2.08073 0.00000 0.00000 0.00007 0.00007 2.08080 A8 2.09905 0.00000 0.00000 -0.00055 -0.00056 2.09850 A9 1.72734 0.00000 0.00000 0.00036 0.00037 1.72771 A10 2.01640 0.00000 0.00000 -0.00007 -0.00007 2.01633 A11 1.73975 -0.00001 0.00000 -0.00047 -0.00047 1.73928 A12 1.63491 0.00000 0.00000 0.00137 0.00137 1.63627 A13 2.08070 0.00000 0.00000 0.00022 0.00022 2.08092 A14 2.09898 0.00000 0.00000 -0.00011 -0.00012 2.09886 A15 1.72749 0.00000 0.00000 -0.00047 -0.00047 1.72702 A16 2.01637 0.00000 0.00000 0.00013 0.00013 2.01650 A17 1.73975 -0.00001 0.00000 -0.00050 -0.00050 1.73925 A18 1.63507 0.00000 0.00000 0.00045 0.00045 1.63552 A19 1.91048 0.00001 0.00000 0.00063 0.00063 1.91111 A20 1.87964 -0.00001 0.00000 -0.00017 -0.00017 1.87947 A21 1.96759 0.00000 0.00000 -0.00009 -0.00009 1.96750 A22 1.84433 0.00000 0.00000 -0.00012 -0.00012 1.84421 A23 1.94903 -0.00001 0.00000 -0.00013 -0.00013 1.94890 A24 1.90739 0.00000 0.00000 -0.00012 -0.00012 1.90727 A25 2.15581 0.00001 0.00000 0.00018 0.00018 2.15599 A26 1.96758 0.00000 0.00000 -0.00003 -0.00003 1.96755 A27 1.87967 -0.00001 0.00000 -0.00033 -0.00033 1.87933 A28 1.91048 0.00001 0.00000 0.00063 0.00064 1.91111 A29 1.90738 0.00000 0.00000 -0.00010 -0.00010 1.90729 A30 1.94904 -0.00001 0.00000 -0.00016 -0.00016 1.94888 A31 1.84432 0.00000 0.00000 -0.00003 -0.00002 1.84429 A32 2.15583 0.00001 0.00000 -0.00008 -0.00009 2.15574 A33 1.54480 -0.00002 0.00000 -0.00119 -0.00119 1.54361 A34 1.86434 0.00000 0.00000 -0.00040 -0.00040 1.86393 A35 1.86485 0.00000 0.00000 0.00061 0.00061 1.86546 A36 2.21841 0.00001 0.00000 0.00033 0.00033 2.21873 A37 1.99469 -0.00002 0.00000 0.00002 0.00002 1.99471 A38 1.90220 0.00002 0.00000 0.00032 0.00032 1.90251 A39 1.86417 0.00000 0.00000 0.00052 0.00052 1.86469 A40 1.54456 -0.00002 0.00000 0.00017 0.00017 1.54473 A41 1.86480 0.00000 0.00000 0.00085 0.00085 1.86565 A42 2.21853 0.00001 0.00000 -0.00037 -0.00037 2.21816 A43 1.90228 0.00002 0.00000 -0.00013 -0.00013 1.90215 A44 1.99477 -0.00002 0.00000 -0.00042 -0.00042 1.99435 A45 1.86546 -0.00001 0.00000 -0.00003 -0.00003 1.86543 A46 1.86545 -0.00001 0.00000 0.00005 0.00005 1.86550 A47 1.87431 0.00000 0.00000 0.00000 0.00000 1.87432 A48 1.91800 -0.00001 0.00000 -0.00016 -0.00016 1.91784 A49 1.91618 0.00000 0.00000 -0.00008 -0.00008 1.91610 A50 1.91798 -0.00001 0.00000 -0.00002 -0.00002 1.91796 A51 1.91616 0.00000 0.00000 0.00003 0.00003 1.91619 A52 1.92068 0.00002 0.00000 0.00021 0.00022 1.92090 A53 1.05725 -0.00001 0.00000 -0.00245 -0.00245 1.05480 A54 1.82370 0.00001 0.00000 -0.00029 -0.00030 1.82340 A55 1.82366 0.00001 0.00000 -0.00008 -0.00008 1.82358 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.90003 0.00000 0.00000 0.00022 0.00022 -2.89981 D3 2.89993 0.00000 0.00000 0.00034 0.00034 2.90027 D4 -0.00010 0.00000 0.00000 0.00056 0.00056 0.00046 D5 -0.09828 0.00001 0.00000 0.00127 0.00127 -0.09701 D6 -2.78427 0.00000 0.00000 0.00066 0.00066 -2.78362 D7 1.75985 0.00000 0.00000 0.00044 0.00044 1.76030 D8 -2.99694 0.00001 0.00000 0.00091 0.00091 -2.99602 D9 0.60026 0.00000 0.00000 0.00030 0.00030 0.60056 D10 -1.13880 0.00000 0.00000 0.00009 0.00009 -1.13871 D11 2.99681 -0.00001 0.00000 -0.00020 -0.00020 2.99662 D12 -0.60003 0.00000 0.00000 -0.00159 -0.00159 -0.60162 D13 1.13876 0.00000 0.00000 0.00012 0.00012 1.13888 D14 0.09805 -0.00001 0.00000 0.00002 0.00002 0.09807 D15 2.78439 0.00000 0.00000 -0.00137 -0.00137 2.78302 D16 -1.76000 0.00000 0.00000 0.00033 0.00033 -1.75967 D17 0.56831 0.00000 0.00000 0.00180 0.00180 0.57011 D18 -1.53718 0.00000 0.00000 0.00217 0.00217 -1.53501 D19 2.74894 0.00000 0.00000 0.00205 0.00205 2.75099 D20 -3.01255 0.00001 0.00000 0.00050 0.00050 -3.01205 D21 1.16514 0.00001 0.00000 0.00087 0.00087 1.16601 D22 -0.83192 0.00001 0.00000 0.00075 0.00075 -0.83118 D23 -1.22261 0.00000 0.00000 0.00064 0.00065 -1.22196 D24 2.95509 0.00000 0.00000 0.00101 0.00101 2.95610 D25 0.95802 0.00000 0.00000 0.00089 0.00089 0.95891 D26 -0.98636 0.00000 0.00000 -0.00022 -0.00022 -0.98657 D27 1.25650 0.00000 0.00000 -0.00044 -0.00044 1.25606 D28 -3.02020 -0.00002 0.00000 -0.00074 -0.00074 -3.02094 D29 -3.11366 0.00000 0.00000 -0.00026 -0.00026 -3.11392 D30 -0.87080 0.00001 0.00000 -0.00048 -0.00048 -0.87129 D31 1.13568 -0.00002 0.00000 -0.00078 -0.00078 1.13490 D32 1.13299 0.00000 0.00000 -0.00042 -0.00042 1.13257 D33 -2.90734 0.00001 0.00000 -0.00064 -0.00064 -2.90798 D34 -0.90086 -0.00002 0.00000 -0.00094 -0.00094 -0.90179 D35 -2.74924 0.00000 0.00000 -0.00025 -0.00025 -2.74949 D36 1.53687 0.00000 0.00000 -0.00033 -0.00033 1.53654 D37 -0.56861 0.00000 0.00000 -0.00001 -0.00001 -0.56862 D38 0.83196 -0.00001 0.00000 -0.00087 -0.00087 0.83109 D39 -1.16512 -0.00001 0.00000 -0.00095 -0.00095 -1.16606 D40 3.01259 -0.00001 0.00000 -0.00062 -0.00062 3.01196 D41 -0.95806 0.00000 0.00000 -0.00055 -0.00055 -0.95861 D42 -2.95513 0.00000 0.00000 -0.00063 -0.00063 -2.95577 D43 1.22257 0.00000 0.00000 -0.00031 -0.00031 1.22226 D44 -1.25646 0.00000 0.00000 0.00022 0.00022 -1.25624 D45 0.98639 0.00000 0.00000 0.00004 0.00004 0.98644 D46 3.02025 0.00002 0.00000 0.00051 0.00051 3.02076 D47 0.87086 -0.00001 0.00000 0.00016 0.00016 0.87102 D48 3.11371 0.00000 0.00000 -0.00001 -0.00001 3.11370 D49 -1.13562 0.00002 0.00000 0.00045 0.00045 -1.13516 D50 2.90740 -0.00001 0.00000 0.00031 0.00031 2.90771 D51 -1.13294 0.00000 0.00000 0.00014 0.00014 -1.13280 D52 0.90092 0.00002 0.00000 0.00061 0.00061 0.90152 D53 1.77390 -0.00001 0.00000 -0.00261 -0.00261 1.77129 D54 -2.48959 -0.00001 0.00000 -0.00257 -0.00257 -2.49217 D55 -0.41745 -0.00001 0.00000 -0.00287 -0.00287 -0.42032 D56 0.00016 0.00000 0.00000 -0.00096 -0.00096 -0.00080 D57 2.08971 -0.00001 0.00000 -0.00147 -0.00147 2.08824 D58 -2.15928 -0.00001 0.00000 -0.00166 -0.00166 -2.16094 D59 2.15961 0.00001 0.00000 -0.00030 -0.00030 2.15931 D60 -2.03403 0.00000 0.00000 -0.00081 -0.00081 -2.03484 D61 0.00016 0.00000 0.00000 -0.00099 -0.00099 -0.00083 D62 -2.08936 0.00001 0.00000 -0.00061 -0.00061 -2.08997 D63 0.00018 0.00000 0.00000 -0.00112 -0.00112 -0.00093 D64 2.03438 0.00000 0.00000 -0.00130 -0.00130 2.03308 D65 0.45144 0.00001 0.00000 0.00331 0.00330 0.45474 D66 -1.27084 0.00001 0.00000 0.00367 0.00367 -1.26717 D67 -1.77415 0.00001 0.00000 0.00406 0.00406 -1.77009 D68 0.41719 0.00001 0.00000 0.00437 0.00437 0.42157 D69 2.48932 0.00001 0.00000 0.00416 0.00416 2.49347 D70 -0.45132 -0.00001 0.00000 -0.00397 -0.00397 -0.45529 D71 1.27102 -0.00001 0.00000 -0.00470 -0.00470 1.26632 D72 -0.00001 0.00000 0.00000 0.00004 0.00004 0.00003 D73 -1.76626 0.00002 0.00000 -0.00045 -0.00045 -1.76671 D74 2.00878 0.00001 0.00000 0.00123 0.00123 2.01002 D75 1.76664 -0.00002 0.00000 -0.00174 -0.00174 1.76490 D76 0.00039 0.00000 0.00000 -0.00223 -0.00223 -0.00184 D77 -2.50776 -0.00001 0.00000 -0.00054 -0.00054 -2.50830 D78 -2.00890 -0.00001 0.00000 -0.00062 -0.00062 -2.00952 D79 2.50804 0.00001 0.00000 -0.00111 -0.00111 2.50693 D80 -0.00011 0.00000 0.00000 0.00058 0.00058 0.00047 D81 -1.90935 -0.00001 0.00000 -0.00115 -0.00115 -1.91050 D82 2.69598 0.00002 0.00000 -0.00007 -0.00007 2.69591 D83 0.09921 0.00000 0.00000 -0.00114 -0.00114 0.09807 D84 1.90935 0.00001 0.00000 0.00120 0.00120 1.91055 D85 -0.09904 0.00000 0.00000 0.00022 0.00022 -0.09882 D86 -2.69625 -0.00002 0.00000 0.00166 0.00166 -2.69459 D87 -0.15874 0.00000 0.00000 0.00128 0.00128 -0.15747 D88 1.92702 -0.00002 0.00000 0.00116 0.00116 1.92818 D89 -2.24129 0.00000 0.00000 0.00128 0.00128 -2.24002 D90 0.15868 0.00000 0.00000 -0.00092 -0.00092 0.15775 D91 -1.92710 0.00002 0.00000 -0.00072 -0.00072 -1.92782 D92 2.24124 0.00000 0.00000 -0.00099 -0.00099 2.24025 D93 -0.48153 0.00001 0.00000 -0.00128 -0.00128 -0.48280 D94 -1.57737 0.00001 0.00000 0.00134 0.00134 -1.57603 D95 1.57737 -0.00001 0.00000 -0.00138 -0.00138 1.57599 D96 0.48152 -0.00001 0.00000 0.00124 0.00124 0.48276 D97 -2.59369 0.00000 0.00000 -0.00122 -0.00122 -2.59491 D98 2.59365 0.00000 0.00000 0.00140 0.00140 2.59505 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.006599 0.001800 NO RMS Displacement 0.001209 0.001200 NO Predicted change in Energy=-3.918948D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.050449 0.418715 0.045559 2 1 0 -0.484841 0.959242 -0.710962 3 6 0 -1.050606 -0.989042 0.045385 4 1 0 -0.485135 -1.529539 -0.711245 5 6 0 -1.993260 -1.649553 0.818689 6 1 0 -2.095535 -2.729736 0.724751 7 6 0 -1.992395 1.079500 0.819291 8 1 0 -2.094742 2.159655 0.725183 9 6 0 -2.439365 0.493974 2.143233 10 1 0 -3.422360 0.898322 2.408658 11 1 0 -1.750122 0.856773 2.918412 12 6 0 -2.439259 -1.064184 2.143121 13 1 0 -1.749261 -1.427020 2.917588 14 1 0 -3.421971 -1.468672 2.409301 15 6 0 -3.908984 0.409203 -0.295650 16 1 0 -3.628650 1.059344 -1.107559 17 6 0 -3.908424 -0.980013 -0.295414 18 1 0 -3.628929 -1.629737 -1.108004 19 8 0 -4.992174 0.862491 0.453468 20 8 0 -4.991889 -1.433499 0.453547 21 6 0 -5.600781 -0.285599 1.037292 22 1 0 -5.433969 -0.285477 2.123212 23 1 0 -6.677400 -0.285692 0.821649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088304 0.000000 3 C 1.407757 2.165170 0.000000 4 H 2.165185 2.488781 1.088294 0.000000 5 C 2.400907 3.379493 1.386676 2.151637 0.000000 6 H 3.386185 4.273659 2.140894 2.468996 1.089072 7 C 1.386565 2.151478 2.400993 3.379565 2.729054 8 H 2.140866 2.468863 3.386242 4.273676 3.811707 9 C 2.516940 3.490425 2.920437 4.007700 2.558932 10 H 3.382340 4.285413 3.843491 4.924997 3.325958 11 H 2.989101 3.844970 3.485777 4.524277 3.278662 12 C 2.920197 4.007467 2.516843 3.490352 1.515154 13 H 3.484770 4.523204 2.988225 3.844080 2.124720 14 H 3.843647 4.925194 3.382530 4.285617 2.145688 15 C 2.878843 3.492819 3.200268 3.956536 3.024934 16 H 2.896067 3.170306 3.488764 4.091585 3.704464 17 C 3.200113 3.956552 2.878080 3.491962 2.314598 18 H 3.489330 4.092156 2.896298 3.170314 2.527440 19 O 3.987546 4.656319 4.373861 5.233714 3.929025 20 O 4.374026 5.234001 3.987210 4.655834 3.028495 21 C 4.710108 5.547871 4.709863 5.547486 3.862948 22 H 4.901814 5.837443 4.901656 5.837190 3.924406 23 H 5.723730 6.499734 5.723469 6.499312 4.878657 6 7 8 9 10 6 H 0.000000 7 C 3.811805 0.000000 8 H 4.889390 1.089066 0.000000 9 C 3.538730 1.515073 2.214526 0.000000 10 H 4.214121 2.145627 2.487493 1.095549 0.000000 11 H 4.218353 2.124762 2.574202 1.098899 1.748701 12 C 2.214493 2.558827 3.538697 1.558158 2.210980 13 H 2.574006 3.277897 4.217846 2.183136 2.909551 14 H 2.487453 3.326409 4.214563 2.210946 2.366994 15 C 3.766000 2.316399 2.719863 2.848705 2.790936 16 H 4.479389 2.527941 2.631064 3.507377 3.525942 17 C 2.718241 3.025777 3.766772 3.205897 3.328124 18 H 2.630644 3.705762 4.480378 4.061497 4.335974 19 O 4.622576 3.029784 3.186154 3.083496 2.507662 20 O 3.184752 3.930127 4.623635 3.617398 3.423926 21 C 4.284652 3.864126 4.285906 3.438807 2.833343 22 H 4.367520 3.925277 4.368477 3.094447 2.351474 23 H 5.193864 4.879859 5.195169 4.507261 3.809957 11 12 13 14 15 11 H 0.000000 12 C 2.183132 0.000000 13 H 2.283793 1.098884 0.000000 14 H 2.908945 1.095529 1.748728 0.000000 15 C 3.897589 3.206020 4.284976 3.328717 0.000000 16 H 4.447284 4.060904 5.090767 4.336113 1.077249 17 C 4.284942 2.848154 3.896817 2.791220 1.389216 18 H 5.091627 3.507845 4.447430 3.527068 2.212606 19 O 4.072699 3.617233 4.672283 3.424199 1.392820 20 O 4.672254 3.083337 4.072613 2.508157 2.264847 21 C 4.435223 3.438644 4.435377 2.833599 2.263109 22 H 3.937995 3.094360 3.938429 2.351581 2.942627 23 H 5.475372 4.507124 5.475595 3.810235 3.065186 16 17 18 19 20 16 H 0.000000 17 C 2.212878 0.000000 18 H 2.689081 1.077293 0.000000 19 O 2.082007 2.264985 3.241579 0.000000 20 O 3.241872 1.393014 2.081973 2.295990 0.000000 21 C 3.209137 2.263270 3.208926 1.424558 1.424494 22 H 3.937715 2.942689 3.937761 2.073899 2.073926 23 H 3.850434 3.065475 3.850090 2.072165 2.072174 21 22 23 21 C 0.000000 22 H 1.098657 0.000000 23 H 1.098002 1.800051 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.109803 0.703023 -0.727218 2 1 0 2.649590 1.242898 -1.502828 3 6 0 2.109327 -0.704734 -0.726421 4 1 0 2.648732 -1.245883 -1.501394 5 6 0 1.193252 -1.364490 0.078812 6 1 0 1.087615 -2.444710 -0.010868 7 6 0 1.194744 1.364564 0.077514 8 1 0 1.089510 2.444679 -0.013816 9 6 0 0.792733 0.780044 1.416233 10 1 0 -0.180621 1.184814 1.714515 11 1 0 1.507909 1.143199 2.167379 12 6 0 0.792487 -0.778114 1.417185 13 1 0 1.508235 -1.140594 2.168092 14 1 0 -0.180737 -1.182179 1.716766 15 6 0 -0.758648 0.693982 -0.971429 16 1 0 -0.505823 1.343504 -1.792810 17 6 0 -0.758390 -0.695234 -0.970260 18 1 0 -0.506716 -1.345577 -1.791402 19 8 0 -1.815750 1.148043 -0.186372 20 8 0 -1.815973 -1.147946 -0.184729 21 6 0 -2.404494 0.000498 0.418513 22 1 0 -2.201006 0.001315 1.498161 23 1 0 -3.487797 0.000523 0.239450 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100550 1.0126875 0.9486215 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 650.5217947261 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: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise2\exo_TS_ICR_frame21_B3L.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000411 -0.000192 0.000096 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668926 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024807 -0.000014896 -0.000009279 2 1 0.000000869 -0.000001657 0.000000124 3 6 -0.000021495 0.000007810 0.000001563 4 1 -0.000001063 0.000000048 -0.000002024 5 6 0.000016619 0.000016298 0.000006026 6 1 -0.000005438 0.000001119 -0.000008822 7 6 -0.000039831 -0.000001564 -0.000008938 8 1 0.000010153 0.000001724 0.000000655 9 6 0.000007432 0.000003805 0.000020841 10 1 -0.000005478 0.000004825 -0.000012135 11 1 -0.000003999 -0.000002039 0.000000275 12 6 0.000006063 -0.000007892 0.000002885 13 1 -0.000002907 0.000000937 0.000002115 14 1 -0.000013711 -0.000006014 -0.000006976 15 6 0.000043397 0.000032613 0.000028321 16 1 -0.000012509 0.000002276 -0.000010093 17 6 -0.000039217 -0.000026436 0.000000315 18 1 0.000007564 -0.000002349 0.000007397 19 8 -0.000022785 -0.000053408 0.000013899 20 8 -0.000005267 0.000050484 0.000020010 21 6 0.000044808 -0.000002620 -0.000039579 22 1 0.000010936 -0.000000002 -0.000002999 23 1 0.000001051 -0.000003062 -0.000003581 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053408 RMS 0.000017726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046267 RMS 0.000006703 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 --- -0.03927 0.00059 0.00118 0.00210 0.00368 Eigenvalues --- 0.00513 0.01368 0.01412 0.01474 0.01492 Eigenvalues --- 0.01795 0.01978 0.02290 0.02353 0.02510 Eigenvalues --- 0.02901 0.03108 0.03312 0.03320 0.03726 Eigenvalues --- 0.04110 0.04285 0.04725 0.04996 0.05274 Eigenvalues --- 0.05287 0.05447 0.05464 0.06153 0.06462 Eigenvalues --- 0.08225 0.08330 0.08875 0.09337 0.11185 Eigenvalues --- 0.11771 0.12150 0.12714 0.15478 0.16201 Eigenvalues --- 0.16906 0.18893 0.23008 0.23904 0.25517 Eigenvalues --- 0.26021 0.27564 0.28224 0.29803 0.30385 Eigenvalues --- 0.30980 0.32065 0.33288 0.33982 0.35162 Eigenvalues --- 0.35183 0.36041 0.36145 0.38801 0.38922 Eigenvalues --- 0.40703 0.40975 0.43195 Eigenvectors required to have negative eigenvalues: R8 R11 D79 D77 D86 1 -0.56834 -0.56173 -0.17276 0.17046 0.14945 D82 R20 D73 D75 D12 1 -0.14721 0.13149 -0.11714 0.11435 -0.10671 RFO step: Lambda0=1.033304616D-08 Lambda=-2.40918862D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00062710 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05660 0.00000 0.00000 -0.00003 -0.00003 2.05657 R2 2.66028 -0.00001 0.00000 0.00000 0.00000 2.66027 R3 2.62023 0.00002 0.00000 0.00025 0.00025 2.62048 R4 2.05658 0.00000 0.00000 0.00003 0.00003 2.05660 R5 2.62044 -0.00001 0.00000 -0.00030 -0.00030 2.62014 R6 2.05805 0.00000 0.00000 -0.00001 -0.00001 2.05803 R7 2.86323 0.00000 0.00000 -0.00019 -0.00019 2.86303 R8 4.37396 -0.00001 0.00000 0.00456 0.00456 4.37851 R9 2.05804 0.00000 0.00000 0.00002 0.00002 2.05805 R10 2.86307 0.00001 0.00000 0.00020 0.00020 2.86328 R11 4.37736 -0.00001 0.00000 -0.00426 -0.00426 4.37310 R12 2.07029 0.00000 0.00000 -0.00003 -0.00003 2.07025 R13 2.07662 0.00000 0.00000 -0.00004 -0.00004 2.07658 R14 2.94449 0.00000 0.00000 0.00003 0.00003 2.94453 R15 4.44364 0.00000 0.00000 0.00029 0.00029 4.44393 R16 2.07659 0.00000 0.00000 0.00003 0.00003 2.07662 R17 2.07025 0.00000 0.00000 0.00007 0.00007 2.07032 R18 4.44384 -0.00001 0.00000 -0.00004 -0.00004 4.44380 R19 2.03571 0.00001 0.00000 0.00011 0.00011 2.03581 R20 2.62524 0.00000 0.00000 0.00000 0.00000 2.62523 R21 2.63205 -0.00001 0.00000 0.00044 0.00044 2.63249 R22 2.03579 0.00000 0.00000 -0.00011 -0.00011 2.03568 R23 2.63242 -0.00002 0.00000 -0.00051 -0.00051 2.63190 R24 2.69202 -0.00004 0.00000 -0.00030 -0.00030 2.69173 R25 2.69190 -0.00005 0.00000 0.00001 0.00001 2.69192 R26 2.07616 0.00000 0.00000 -0.00001 -0.00001 2.07615 R27 2.07492 0.00000 0.00000 0.00002 0.00002 2.07494 A1 2.09052 0.00000 0.00000 0.00005 0.00005 2.09057 A2 2.09933 0.00001 0.00000 0.00014 0.00014 2.09947 A3 2.06753 -0.00001 0.00000 -0.00033 -0.00033 2.06720 A4 2.09056 0.00000 0.00000 -0.00005 -0.00005 2.09051 A5 2.06728 0.00001 0.00000 0.00033 0.00033 2.06761 A6 2.09944 0.00000 0.00000 -0.00015 -0.00015 2.09930 A7 2.08080 0.00000 0.00000 0.00014 0.00014 2.08093 A8 2.09850 0.00001 0.00000 0.00053 0.00053 2.09903 A9 1.72771 0.00000 0.00000 -0.00092 -0.00092 1.72679 A10 2.01633 0.00000 0.00000 0.00023 0.00023 2.01657 A11 1.73928 0.00000 0.00000 -0.00009 -0.00009 1.73919 A12 1.63627 0.00000 0.00000 -0.00101 -0.00101 1.63526 A13 2.08092 0.00000 0.00000 -0.00019 -0.00019 2.08073 A14 2.09886 0.00000 0.00000 -0.00040 -0.00041 2.09846 A15 1.72702 0.00000 0.00000 0.00085 0.00085 1.72788 A16 2.01650 0.00000 0.00000 -0.00020 -0.00020 2.01630 A17 1.73925 0.00000 0.00000 0.00001 0.00001 1.73926 A18 1.63552 0.00000 0.00000 0.00092 0.00092 1.63644 A19 1.91111 -0.00001 0.00000 -0.00003 -0.00002 1.91108 A20 1.87947 0.00000 0.00000 -0.00014 -0.00014 1.87933 A21 1.96750 0.00000 0.00000 0.00005 0.00005 1.96755 A22 1.84421 0.00000 0.00000 0.00011 0.00011 1.84432 A23 1.94890 0.00000 0.00000 -0.00002 -0.00002 1.94888 A24 1.90727 0.00000 0.00000 0.00003 0.00003 1.90729 A25 2.15599 -0.00001 0.00000 -0.00025 -0.00025 2.15575 A26 1.96755 0.00000 0.00000 -0.00007 -0.00007 1.96748 A27 1.87933 0.00000 0.00000 0.00020 0.00020 1.87953 A28 1.91111 -0.00001 0.00000 -0.00003 -0.00003 1.91108 A29 1.90729 0.00000 0.00000 -0.00003 -0.00003 1.90726 A30 1.94888 0.00000 0.00000 0.00004 0.00004 1.94892 A31 1.84429 0.00000 0.00000 -0.00011 -0.00011 1.84419 A32 2.15574 -0.00001 0.00000 0.00032 0.00032 2.15606 A33 1.54361 0.00000 0.00000 0.00141 0.00142 1.54502 A34 1.86393 0.00000 0.00000 0.00098 0.00098 1.86491 A35 1.86546 0.00001 0.00000 0.00024 0.00024 1.86569 A36 2.21873 0.00000 0.00000 -0.00067 -0.00067 2.21806 A37 1.99471 0.00001 0.00000 -0.00047 -0.00047 1.99424 A38 1.90251 -0.00002 0.00000 -0.00051 -0.00051 1.90200 A39 1.86469 0.00000 0.00000 -0.00100 -0.00100 1.86369 A40 1.54473 0.00000 0.00000 -0.00153 -0.00153 1.54321 A41 1.86565 0.00001 0.00000 -0.00026 -0.00026 1.86539 A42 2.21816 0.00000 0.00000 0.00082 0.00082 2.21898 A43 1.90215 0.00000 0.00000 0.00045 0.00045 1.90260 A44 1.99435 0.00000 0.00000 0.00049 0.00049 1.99483 A45 1.86543 0.00001 0.00000 0.00012 0.00012 1.86555 A46 1.86550 0.00000 0.00000 -0.00006 -0.00006 1.86544 A47 1.87432 0.00001 0.00000 0.00003 0.00003 1.87435 A48 1.91784 0.00000 0.00000 0.00013 0.00013 1.91798 A49 1.91610 0.00000 0.00000 0.00012 0.00012 1.91622 A50 1.91796 0.00000 0.00000 -0.00017 -0.00017 1.91779 A51 1.91619 0.00000 0.00000 -0.00012 -0.00012 1.91608 A52 1.92090 0.00000 0.00000 -0.00001 -0.00001 1.92089 A53 1.05480 0.00001 0.00000 -0.00001 -0.00001 1.05479 A54 1.82340 0.00000 0.00000 0.00012 0.00012 1.82353 A55 1.82358 0.00000 0.00000 -0.00032 -0.00032 1.82326 D1 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D2 -2.89981 0.00000 0.00000 -0.00061 -0.00061 -2.90042 D3 2.90027 0.00000 0.00000 -0.00062 -0.00061 2.89966 D4 0.00046 0.00000 0.00000 -0.00121 -0.00121 -0.00075 D5 -0.09701 0.00000 0.00000 -0.00134 -0.00134 -0.09835 D6 -2.78362 0.00000 0.00000 0.00067 0.00067 -2.78295 D7 1.76030 0.00000 0.00000 -0.00085 -0.00085 1.75945 D8 -2.99602 0.00000 0.00000 -0.00073 -0.00073 -2.99675 D9 0.60056 0.00000 0.00000 0.00128 0.00128 0.60184 D10 -1.13871 0.00000 0.00000 -0.00024 -0.00024 -1.13895 D11 2.99662 0.00000 0.00000 -0.00081 -0.00081 2.99581 D12 -0.60162 0.00000 0.00000 0.00147 0.00147 -0.60015 D13 1.13888 0.00000 0.00000 -0.00016 -0.00016 1.13871 D14 0.09807 0.00000 0.00000 -0.00142 -0.00142 0.09666 D15 2.78302 0.00000 0.00000 0.00086 0.00086 2.78389 D16 -1.75967 0.00000 0.00000 -0.00077 -0.00077 -1.76044 D17 0.57011 0.00000 0.00000 -0.00199 -0.00199 0.56812 D18 -1.53501 0.00000 0.00000 -0.00204 -0.00204 -1.53705 D19 2.75099 0.00000 0.00000 -0.00201 -0.00201 2.74898 D20 -3.01205 0.00000 0.00000 0.00018 0.00018 -3.01187 D21 1.16601 0.00000 0.00000 0.00013 0.00013 1.16614 D22 -0.83118 0.00000 0.00000 0.00016 0.00016 -0.83102 D23 -1.22196 0.00000 0.00000 -0.00039 -0.00039 -1.22236 D24 2.95610 0.00000 0.00000 -0.00045 -0.00045 2.95565 D25 0.95891 0.00000 0.00000 -0.00041 -0.00041 0.95850 D26 -0.98657 0.00000 0.00000 0.00017 0.00017 -0.98641 D27 1.25606 0.00000 0.00000 0.00028 0.00028 1.25634 D28 -3.02094 0.00000 0.00000 0.00027 0.00027 -3.02067 D29 -3.11392 0.00000 0.00000 0.00033 0.00033 -3.11359 D30 -0.87129 0.00000 0.00000 0.00043 0.00043 -0.87085 D31 1.13490 0.00001 0.00000 0.00042 0.00042 1.13533 D32 1.13257 0.00001 0.00000 0.00033 0.00033 1.13290 D33 -2.90798 0.00001 0.00000 0.00044 0.00044 -2.90754 D34 -0.90179 0.00001 0.00000 0.00043 0.00043 -0.90137 D35 -2.74949 0.00000 0.00000 -0.00179 -0.00179 -2.75129 D36 1.53654 0.00000 0.00000 -0.00184 -0.00184 1.53470 D37 -0.56862 0.00000 0.00000 -0.00180 -0.00180 -0.57043 D38 0.83109 0.00000 0.00000 0.00014 0.00014 0.83123 D39 -1.16606 0.00000 0.00000 0.00010 0.00010 -1.16597 D40 3.01196 0.00000 0.00000 0.00013 0.00013 3.01209 D41 -0.95861 0.00000 0.00000 -0.00031 -0.00031 -0.95892 D42 -2.95577 0.00000 0.00000 -0.00035 -0.00035 -2.95612 D43 1.22226 0.00000 0.00000 -0.00032 -0.00032 1.22194 D44 -1.25624 0.00000 0.00000 0.00020 0.00020 -1.25604 D45 0.98644 0.00000 0.00000 0.00020 0.00020 0.98664 D46 3.02076 -0.00001 0.00000 0.00021 0.00021 3.02097 D47 0.87102 0.00000 0.00000 0.00026 0.00026 0.87128 D48 3.11370 0.00000 0.00000 0.00026 0.00026 3.11396 D49 -1.13516 -0.00001 0.00000 0.00027 0.00027 -1.13490 D50 2.90771 0.00000 0.00000 0.00026 0.00026 2.90797 D51 -1.13280 0.00000 0.00000 0.00027 0.00027 -1.13253 D52 0.90152 -0.00001 0.00000 0.00027 0.00027 0.90180 D53 1.77129 0.00000 0.00000 -0.00145 -0.00145 1.76983 D54 -2.49217 0.00000 0.00000 -0.00157 -0.00157 -2.49374 D55 -0.42032 0.00000 0.00000 -0.00148 -0.00148 -0.42180 D56 -0.00080 0.00000 0.00000 0.00204 0.00204 0.00123 D57 2.08824 0.00000 0.00000 0.00222 0.00222 2.09046 D58 -2.16094 0.00001 0.00000 0.00210 0.00210 -2.15884 D59 2.15931 -0.00001 0.00000 0.00202 0.00202 2.16133 D60 -2.03484 0.00000 0.00000 0.00221 0.00221 -2.03263 D61 -0.00083 0.00000 0.00000 0.00209 0.00209 0.00126 D62 -2.08997 0.00000 0.00000 0.00217 0.00217 -2.08780 D63 -0.00093 0.00000 0.00000 0.00235 0.00235 0.00142 D64 2.03308 0.00000 0.00000 0.00223 0.00223 2.03531 D65 0.45474 0.00000 0.00000 0.00059 0.00059 0.45533 D66 -1.26717 0.00000 0.00000 0.00102 0.00102 -1.26615 D67 -1.77009 0.00000 0.00000 -0.00160 -0.00160 -1.77169 D68 0.42157 0.00000 0.00000 -0.00168 -0.00168 0.41988 D69 2.49347 0.00000 0.00000 -0.00176 -0.00176 2.49172 D70 -0.45529 0.00000 0.00000 0.00081 0.00081 -0.45448 D71 1.26632 0.00000 0.00000 0.00112 0.00112 1.26744 D72 0.00003 0.00000 0.00000 -0.00009 -0.00009 -0.00006 D73 -1.76671 0.00001 0.00000 0.00241 0.00241 -1.76430 D74 2.01002 0.00000 0.00000 -0.00069 -0.00069 2.00933 D75 1.76490 0.00000 0.00000 0.00231 0.00231 1.76720 D76 -0.00184 0.00001 0.00000 0.00480 0.00480 0.00296 D77 -2.50830 0.00001 0.00000 0.00170 0.00170 -2.50660 D78 -2.00952 -0.00001 0.00000 -0.00063 -0.00063 -2.01014 D79 2.50693 0.00000 0.00000 0.00187 0.00187 2.50880 D80 0.00047 -0.00001 0.00000 -0.00123 -0.00123 -0.00076 D81 -1.91050 0.00000 0.00000 -0.00013 -0.00013 -1.91062 D82 2.69591 -0.00001 0.00000 -0.00171 -0.00171 2.69420 D83 0.09807 0.00000 0.00000 0.00089 0.00089 0.09895 D84 1.91055 0.00000 0.00000 0.00000 -0.00001 1.91055 D85 -0.09882 0.00001 0.00000 0.00108 0.00108 -0.09774 D86 -2.69459 0.00000 0.00000 -0.00172 -0.00172 -2.69631 D87 -0.15747 0.00000 0.00000 -0.00023 -0.00023 -0.15769 D88 1.92818 0.00000 0.00000 -0.00033 -0.00033 1.92785 D89 -2.24002 0.00000 0.00000 -0.00018 -0.00018 -2.24019 D90 0.15775 0.00000 0.00000 -0.00052 -0.00052 0.15723 D91 -1.92782 0.00000 0.00000 -0.00061 -0.00061 -1.92843 D92 2.24025 0.00000 0.00000 -0.00042 -0.00042 2.23982 D93 -0.48280 0.00000 0.00000 0.00002 0.00002 -0.48279 D94 -1.57603 -0.00001 0.00000 0.00006 0.00006 -1.57597 D95 1.57599 0.00001 0.00000 0.00004 0.00004 1.57603 D96 0.48276 0.00000 0.00000 0.00008 0.00008 0.48284 D97 -2.59491 0.00000 0.00000 -0.00021 -0.00021 -2.59512 D98 2.59505 -0.00001 0.00000 -0.00017 -0.00017 2.59488 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002589 0.001800 NO RMS Displacement 0.000627 0.001200 YES Predicted change in Energy=-1.152938D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.050724 0.418811 0.045366 2 1 0 -0.485404 0.959431 -0.711284 3 6 0 -1.050315 -0.988944 0.045516 4 1 0 -0.484664 -1.529347 -0.711066 5 6 0 -1.991907 -1.649983 0.819377 6 1 0 -2.094165 -2.730128 0.725078 7 6 0 -1.993606 1.079061 0.818652 8 1 0 -2.095987 2.159245 0.724817 9 6 0 -2.439328 0.493586 2.143162 10 1 0 -3.422046 0.897971 2.409486 11 1 0 -1.749237 0.856469 2.917515 12 6 0 -2.439276 -1.064590 2.143220 13 1 0 -1.750238 -1.427340 2.918605 14 1 0 -3.422316 -1.469070 2.408344 15 6 0 -3.908359 0.409611 -0.295269 16 1 0 -3.629187 1.059368 -1.107959 17 6 0 -3.909093 -0.979603 -0.295754 18 1 0 -3.628418 -1.629834 -1.107453 19 8 0 -4.991921 0.862922 0.453734 20 8 0 -4.992101 -1.432975 0.453432 21 6 0 -5.600772 -0.284993 1.037262 22 1 0 -5.434054 -0.285251 2.123192 23 1 0 -6.677382 -0.284957 0.821533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088291 0.000000 3 C 1.407756 2.165188 0.000000 4 H 2.165164 2.488779 1.088308 0.000000 5 C 2.401006 3.379574 1.386517 2.151416 0.000000 6 H 3.386236 4.273652 2.140829 2.468781 1.089065 7 C 1.386696 2.151671 2.400871 3.379458 2.729045 8 H 2.140873 2.468991 3.386145 4.273621 3.811823 9 C 2.516855 3.490372 2.920167 4.007442 2.558805 10 H 3.382577 4.285656 3.843684 4.925234 3.326532 11 H 2.988093 3.843964 3.484597 4.523037 3.277708 12 C 2.920538 4.007801 2.517001 3.490481 1.515052 13 H 3.486129 4.524663 2.989435 3.845334 2.124790 14 H 3.843463 4.924952 3.382287 4.285342 2.145603 15 C 2.877880 3.491703 3.200079 3.956531 3.026078 16 H 2.896368 3.170285 3.489508 4.092310 3.706197 17 C 3.200344 3.956535 2.879091 3.493053 2.317008 18 H 3.488617 4.091428 2.895979 3.170239 2.528092 19 O 3.987108 4.655671 4.374049 5.234031 3.930454 20 O 4.373795 5.233592 3.987635 4.656429 3.030209 21 C 4.709792 5.547341 4.710177 5.547940 3.864528 22 H 4.901699 5.837176 4.901947 5.837573 3.925659 23 H 5.723374 6.499125 5.723782 6.499779 4.880264 6 7 8 9 10 6 H 0.000000 7 C 3.811665 0.000000 8 H 4.889374 1.089075 0.000000 9 C 3.538705 1.515182 2.214499 0.000000 10 H 4.214689 2.145690 2.487440 1.095532 0.000000 11 H 4.217752 2.124732 2.573982 1.098877 1.748744 12 C 2.214553 2.558972 3.538760 1.558176 2.210968 13 H 2.574316 3.278883 4.218512 2.183143 2.908817 14 H 2.487496 3.325853 4.214034 2.211019 2.367041 15 C 3.767011 2.314144 2.717809 2.847990 2.791181 16 H 4.480692 2.527320 2.630494 3.507943 3.527234 17 C 2.720368 3.024746 3.765805 3.206058 3.328787 18 H 2.631112 3.704134 4.479138 4.060708 4.336041 19 O 4.623919 3.028163 3.184395 3.083229 2.508127 20 O 3.186602 3.928700 4.622247 3.617109 3.424110 21 C 4.286309 3.862652 4.284325 3.438594 2.833593 22 H 4.368868 3.924265 4.367346 3.094409 2.351628 23 H 5.195579 4.878351 5.193521 4.507098 3.810265 11 12 13 14 15 11 H 0.000000 12 C 2.183152 0.000000 13 H 2.283809 1.098901 0.000000 14 H 2.909738 1.095565 1.748701 0.000000 15 C 3.896597 3.205885 4.284958 3.327942 0.000000 16 H 4.447451 4.061681 5.091895 4.335918 1.077306 17 C 4.285001 2.848891 3.897849 2.790820 1.389214 18 H 5.090520 3.507198 4.447214 3.525500 2.212995 19 O 4.072499 3.617411 4.672194 3.423791 1.393055 20 O 4.672196 3.083505 4.072688 2.507431 2.264988 21 C 4.435381 3.438891 4.435203 2.833298 2.263267 22 H 3.938572 3.094587 3.937963 2.351558 2.942709 23 H 5.475637 4.507352 5.475354 3.809927 3.065479 16 17 18 19 20 16 H 0.000000 17 C 2.212562 0.000000 18 H 2.689203 1.077234 0.000000 19 O 2.081951 2.264762 3.241956 0.000000 20 O 3.241489 1.392742 2.082005 2.295897 0.000000 21 C 3.208805 2.263006 3.209140 1.424400 1.424500 22 H 3.937752 2.942606 3.937676 2.073855 2.073811 23 H 3.849889 3.065010 3.850436 2.072120 2.072104 21 22 23 21 C 0.000000 22 H 1.098654 0.000000 23 H 1.098010 1.800050 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.109194 0.705248 -0.726192 2 1 0 2.648448 1.246779 -1.500999 3 6 0 2.109945 -0.702507 -0.727478 4 1 0 2.649793 -1.241998 -1.503317 5 6 0 1.195245 -1.364578 0.077144 6 1 0 1.090114 -2.444656 -0.014730 7 6 0 1.192868 1.364465 0.079231 8 1 0 1.087110 2.444714 -0.009995 9 6 0 0.792374 0.777543 1.417477 10 1 0 -0.180863 1.181392 1.717319 11 1 0 1.508193 1.139840 2.168394 12 6 0 0.792802 -0.780632 1.415960 13 1 0 1.507778 -1.143969 2.167212 14 1 0 -0.180603 -1.185646 1.713798 15 6 0 -0.758332 0.695605 -0.969916 16 1 0 -0.506984 1.346251 -1.790934 17 6 0 -0.758748 -0.693608 -0.971778 18 1 0 -0.505553 -1.342950 -1.793168 19 8 0 -1.816029 1.147869 -0.184209 20 8 0 -1.815668 -1.148026 -0.186822 21 6 0 -2.404505 -0.000796 0.418434 22 1 0 -2.201125 -0.002095 1.498099 23 1 0 -3.487799 -0.000839 0.239271 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100773 1.0126822 0.9486223 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 650.5246984084 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: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise2\exo_TS_ICR_frame21_B3L.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000865 0.000003 -0.000202 Ang= -0.10 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) = -500.488668874 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035627 0.000001876 0.000008552 2 1 -0.000001956 0.000000853 -0.000002206 3 6 0.000040140 0.000009832 -0.000009765 4 1 0.000001297 0.000001685 0.000001363 5 6 -0.000052632 -0.000011775 -0.000011532 6 1 0.000014698 -0.000002652 0.000007127 7 6 0.000039493 -0.000012684 0.000012403 8 1 -0.000010901 -0.000002149 -0.000008299 9 6 0.000000198 0.000004062 -0.000008757 10 1 -0.000010594 0.000002647 -0.000004062 11 1 -0.000000639 0.000000285 0.000002226 12 6 0.000002474 0.000002904 0.000021208 13 1 -0.000002711 0.000001551 -0.000000441 14 1 0.000002594 -0.000000610 -0.000013590 15 6 -0.000063869 0.000004974 -0.000019979 16 1 0.000015787 -0.000000096 0.000012913 17 6 0.000071592 -0.000014893 0.000024904 18 1 -0.000016901 -0.000000040 -0.000015712 19 8 0.000011163 -0.000005420 0.000006992 20 8 -0.000017248 0.000010165 -0.000003039 21 6 0.000006824 0.000004520 -0.000004100 22 1 0.000006811 -0.000000050 0.000004220 23 1 0.000000006 0.000005017 -0.000000426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071592 RMS 0.000017715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025939 RMS 0.000004840 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03901 0.00079 0.00119 0.00218 0.00463 Eigenvalues --- 0.00515 0.01369 0.01410 0.01471 0.01492 Eigenvalues --- 0.01791 0.01985 0.02297 0.02351 0.02521 Eigenvalues --- 0.02900 0.03112 0.03311 0.03331 0.03729 Eigenvalues --- 0.04110 0.04285 0.04726 0.04992 0.05274 Eigenvalues --- 0.05288 0.05447 0.05458 0.06146 0.06462 Eigenvalues --- 0.08226 0.08330 0.08878 0.09345 0.11186 Eigenvalues --- 0.11771 0.12152 0.12716 0.15481 0.16204 Eigenvalues --- 0.16907 0.18910 0.23043 0.23907 0.25521 Eigenvalues --- 0.26020 0.27569 0.28225 0.29803 0.30385 Eigenvalues --- 0.30980 0.32066 0.33293 0.33992 0.35162 Eigenvalues --- 0.35183 0.36041 0.36146 0.38802 0.38922 Eigenvalues --- 0.40712 0.40979 0.43195 Eigenvectors required to have negative eigenvalues: R11 R8 D77 D79 D82 1 -0.56553 -0.56462 0.17142 -0.17118 -0.14963 D86 R20 D75 D73 D9 1 0.14938 0.13128 0.11559 -0.11558 0.10622 RFO step: Lambda0=1.149137591D-09 Lambda=-2.48087224D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00054216 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05657 0.00000 0.00000 0.00002 0.00002 2.05659 R2 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R3 2.62048 -0.00002 0.00000 -0.00017 -0.00017 2.62030 R4 2.05660 0.00000 0.00000 -0.00002 -0.00002 2.05659 R5 2.62014 0.00003 0.00000 0.00016 0.00016 2.62030 R6 2.05803 0.00000 0.00000 0.00001 0.00001 2.05804 R7 2.86303 0.00001 0.00000 0.00013 0.00013 2.86317 R8 4.37851 -0.00001 0.00000 -0.00281 -0.00281 4.37570 R9 2.05805 0.00000 0.00000 -0.00001 -0.00001 2.05805 R10 2.86328 -0.00001 0.00000 -0.00012 -0.00012 2.86316 R11 4.37310 0.00000 0.00000 0.00297 0.00297 4.37607 R12 2.07025 0.00000 0.00000 0.00003 0.00003 2.07028 R13 2.07658 0.00000 0.00000 0.00002 0.00002 2.07659 R14 2.94453 0.00000 0.00000 0.00000 0.00000 2.94453 R15 4.44393 -0.00001 0.00000 -0.00305 -0.00305 4.44088 R16 2.07662 0.00000 0.00000 -0.00003 -0.00003 2.07660 R17 2.07032 0.00000 0.00000 -0.00003 -0.00003 2.07029 R18 4.44380 0.00000 0.00000 -0.00247 -0.00247 4.44133 R19 2.03581 -0.00001 0.00000 -0.00007 -0.00007 2.03575 R20 2.62523 0.00000 0.00000 0.00001 0.00001 2.62525 R21 2.63249 -0.00001 0.00000 -0.00030 -0.00030 2.63219 R22 2.03568 0.00001 0.00000 0.00007 0.00007 2.03575 R23 2.63190 0.00001 0.00000 0.00030 0.00030 2.63220 R24 2.69173 -0.00001 0.00000 0.00007 0.00007 2.69179 R25 2.69192 0.00000 0.00000 -0.00014 -0.00014 2.69177 R26 2.07615 0.00000 0.00000 0.00003 0.00003 2.07618 R27 2.07494 0.00000 0.00000 -0.00002 -0.00002 2.07491 A1 2.09057 -0.00001 0.00000 -0.00003 -0.00003 2.09054 A2 2.09947 -0.00001 0.00000 -0.00010 -0.00010 2.09938 A3 2.06720 0.00001 0.00000 0.00022 0.00022 2.06742 A4 2.09051 0.00001 0.00000 0.00003 0.00003 2.09054 A5 2.06761 -0.00001 0.00000 -0.00020 -0.00020 2.06740 A6 2.09930 0.00001 0.00000 0.00009 0.00009 2.09939 A7 2.08093 0.00000 0.00000 -0.00010 -0.00010 2.08083 A8 2.09903 0.00000 0.00000 -0.00029 -0.00029 2.09874 A9 1.72679 0.00000 0.00000 0.00060 0.00060 1.72739 A10 2.01657 0.00000 0.00000 -0.00014 -0.00014 2.01642 A11 1.73919 0.00001 0.00000 0.00002 0.00002 1.73921 A12 1.63526 0.00000 0.00000 0.00059 0.00059 1.63585 A13 2.08073 0.00000 0.00000 0.00008 0.00008 2.08081 A14 2.09846 0.00000 0.00000 0.00035 0.00035 2.09881 A15 1.72788 0.00000 0.00000 -0.00055 -0.00055 1.72733 A16 2.01630 0.00000 0.00000 0.00013 0.00013 2.01643 A17 1.73926 -0.00001 0.00000 0.00005 0.00005 1.73931 A18 1.63644 0.00000 0.00000 -0.00077 -0.00077 1.63567 A19 1.91108 0.00000 0.00000 -0.00012 -0.00012 1.91096 A20 1.87933 0.00000 0.00000 0.00018 0.00018 1.87950 A21 1.96755 0.00000 0.00000 -0.00004 -0.00004 1.96751 A22 1.84432 0.00000 0.00000 -0.00005 -0.00005 1.84427 A23 1.94888 0.00000 0.00000 0.00005 0.00005 1.94893 A24 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90729 A25 2.15575 0.00000 0.00000 0.00008 0.00008 2.15582 A26 1.96748 0.00000 0.00000 0.00005 0.00005 1.96753 A27 1.87953 0.00000 0.00000 -0.00010 -0.00010 1.87943 A28 1.91108 0.00000 0.00000 -0.00005 -0.00005 1.91103 A29 1.90726 0.00000 0.00000 0.00002 0.00002 1.90728 A30 1.94892 0.00000 0.00000 -0.00001 -0.00001 1.94891 A31 1.84419 0.00000 0.00000 0.00009 0.00009 1.84428 A32 2.15606 0.00000 0.00000 -0.00047 -0.00047 2.15559 A33 1.54502 0.00000 0.00000 -0.00087 -0.00087 1.54415 A34 1.86491 -0.00001 0.00000 -0.00063 -0.00063 1.86428 A35 1.86569 0.00000 0.00000 -0.00013 -0.00013 1.86556 A36 2.21806 0.00000 0.00000 0.00049 0.00049 2.21855 A37 1.99424 0.00000 0.00000 0.00028 0.00028 1.99453 A38 1.90200 0.00001 0.00000 0.00027 0.00027 1.90227 A39 1.86369 0.00000 0.00000 0.00063 0.00063 1.86432 A40 1.54321 0.00001 0.00000 0.00098 0.00098 1.54419 A41 1.86539 0.00001 0.00000 0.00013 0.00013 1.86552 A42 2.21898 0.00000 0.00000 -0.00046 -0.00046 2.21851 A43 1.90260 -0.00001 0.00000 -0.00031 -0.00031 1.90228 A44 1.99483 0.00000 0.00000 -0.00031 -0.00031 1.99452 A45 1.86555 0.00000 0.00000 -0.00009 -0.00009 1.86545 A46 1.86544 0.00000 0.00000 0.00001 0.00001 1.86545 A47 1.87435 0.00000 0.00000 -0.00003 -0.00003 1.87432 A48 1.91798 0.00000 0.00000 -0.00009 -0.00009 1.91789 A49 1.91622 0.00000 0.00000 -0.00008 -0.00008 1.91615 A50 1.91779 0.00000 0.00000 0.00010 0.00010 1.91789 A51 1.91608 0.00000 0.00000 0.00007 0.00007 1.91615 A52 1.92089 0.00000 0.00000 0.00002 0.00002 1.92091 A53 1.05479 0.00000 0.00000 0.00074 0.00075 1.05554 A54 1.82353 0.00000 0.00000 0.00032 0.00032 1.82385 A55 1.82326 0.00000 0.00000 0.00073 0.00073 1.82399 D1 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00003 D2 -2.90042 0.00000 0.00000 0.00033 0.00033 -2.90009 D3 2.89966 0.00000 0.00000 0.00038 0.00038 2.90004 D4 -0.00075 0.00001 0.00000 0.00073 0.00073 -0.00002 D5 -0.09835 0.00000 0.00000 0.00086 0.00086 -0.09749 D6 -2.78295 0.00000 0.00000 -0.00055 -0.00055 -2.78350 D7 1.75945 0.00000 0.00000 0.00061 0.00061 1.76006 D8 -2.99675 0.00000 0.00000 0.00045 0.00045 -2.99630 D9 0.60184 0.00000 0.00000 -0.00096 -0.00096 0.60088 D10 -1.13895 -0.00001 0.00000 0.00019 0.00019 -1.13875 D11 2.99581 0.00000 0.00000 0.00054 0.00054 2.99634 D12 -0.60015 0.00000 0.00000 -0.00083 -0.00083 -0.60097 D13 1.13871 -0.00001 0.00000 0.00017 0.00017 1.13888 D14 0.09666 0.00001 0.00000 0.00089 0.00090 0.09755 D15 2.78389 0.00000 0.00000 -0.00047 -0.00047 2.78342 D16 -1.76044 0.00000 0.00000 0.00052 0.00052 -1.75991 D17 0.56812 0.00000 0.00000 0.00128 0.00128 0.56940 D18 -1.53705 0.00000 0.00000 0.00130 0.00130 -1.53576 D19 2.74898 0.00000 0.00000 0.00127 0.00127 2.75025 D20 -3.01187 -0.00001 0.00000 -0.00002 -0.00002 -3.01189 D21 1.16614 -0.00001 0.00000 -0.00001 -0.00001 1.16613 D22 -0.83102 -0.00001 0.00000 -0.00004 -0.00004 -0.83105 D23 -1.22236 0.00000 0.00000 0.00028 0.00028 -1.22208 D24 2.95565 0.00000 0.00000 0.00029 0.00029 2.95595 D25 0.95850 0.00000 0.00000 0.00026 0.00026 0.95876 D26 -0.98641 0.00000 0.00000 -0.00013 -0.00013 -0.98654 D27 1.25634 0.00000 0.00000 -0.00014 -0.00014 1.25620 D28 -3.02067 0.00001 0.00000 -0.00014 -0.00014 -3.02081 D29 -3.11359 0.00000 0.00000 -0.00021 -0.00021 -3.11380 D30 -0.87085 0.00000 0.00000 -0.00021 -0.00021 -0.87106 D31 1.13533 0.00000 0.00000 -0.00021 -0.00021 1.13511 D32 1.13290 0.00000 0.00000 -0.00019 -0.00019 1.13271 D33 -2.90754 0.00000 0.00000 -0.00020 -0.00020 -2.90774 D34 -0.90137 0.00000 0.00000 -0.00020 -0.00020 -0.90157 D35 -2.75129 0.00000 0.00000 0.00147 0.00147 -2.74981 D36 1.53470 0.00000 0.00000 0.00150 0.00150 1.53620 D37 -0.57043 0.00000 0.00000 0.00141 0.00141 -0.56901 D38 0.83123 0.00000 0.00000 0.00013 0.00013 0.83136 D39 -1.16597 0.00000 0.00000 0.00015 0.00015 -1.16582 D40 3.01209 0.00000 0.00000 0.00007 0.00007 3.01216 D41 -0.95892 0.00000 0.00000 0.00043 0.00043 -0.95849 D42 -2.95612 0.00000 0.00000 0.00046 0.00046 -2.95566 D43 1.22194 0.00000 0.00000 0.00037 0.00037 1.22231 D44 -1.25604 0.00000 0.00000 -0.00023 -0.00023 -1.25627 D45 0.98664 0.00000 0.00000 -0.00016 -0.00016 0.98648 D46 3.02097 0.00000 0.00000 -0.00023 -0.00023 3.02073 D47 0.87128 0.00000 0.00000 -0.00029 -0.00029 0.87098 D48 3.11396 0.00000 0.00000 -0.00022 -0.00022 3.11373 D49 -1.13490 0.00000 0.00000 -0.00030 -0.00030 -1.13519 D50 2.90797 0.00000 0.00000 -0.00033 -0.00033 2.90765 D51 -1.13253 -0.00001 0.00000 -0.00026 -0.00026 -1.13279 D52 0.90180 0.00000 0.00000 -0.00033 -0.00033 0.90147 D53 1.76983 0.00000 0.00000 0.00165 0.00165 1.77148 D54 -2.49374 0.00000 0.00000 0.00177 0.00177 -2.49197 D55 -0.42180 0.00000 0.00000 0.00176 0.00176 -0.42004 D56 0.00123 0.00000 0.00000 -0.00148 -0.00148 -0.00025 D57 2.09046 0.00000 0.00000 -0.00156 -0.00156 2.08889 D58 -2.15884 0.00000 0.00000 -0.00144 -0.00144 -2.16028 D59 2.16133 0.00000 0.00000 -0.00163 -0.00163 2.15970 D60 -2.03263 0.00000 0.00000 -0.00172 -0.00172 -2.03435 D61 0.00126 0.00000 0.00000 -0.00159 -0.00159 -0.00034 D62 -2.08780 0.00000 0.00000 -0.00167 -0.00167 -2.08948 D63 0.00142 0.00000 0.00000 -0.00176 -0.00176 -0.00034 D64 2.03531 0.00000 0.00000 -0.00163 -0.00163 2.03367 D65 0.45533 0.00000 0.00000 -0.00105 -0.00105 0.45428 D66 -1.26615 0.00000 0.00000 -0.00185 -0.00185 -1.26800 D67 -1.77169 0.00000 0.00000 0.00058 0.00058 -1.77111 D68 0.41988 0.00000 0.00000 0.00059 0.00059 0.42048 D69 2.49172 0.00000 0.00000 0.00067 0.00067 2.49239 D70 -0.45448 0.00000 0.00000 0.00002 0.00002 -0.45446 D71 1.26744 0.00000 0.00000 0.00013 0.00013 1.26758 D72 -0.00006 0.00000 0.00000 0.00007 0.00007 0.00002 D73 -1.76430 -0.00001 0.00000 -0.00154 -0.00154 -1.76584 D74 2.00933 0.00001 0.00000 0.00040 0.00040 2.00972 D75 1.76720 -0.00001 0.00000 -0.00139 -0.00139 1.76581 D76 0.00296 -0.00002 0.00000 -0.00301 -0.00301 -0.00005 D77 -2.50660 0.00000 0.00000 -0.00107 -0.00107 -2.50767 D78 -2.01014 0.00001 0.00000 0.00043 0.00043 -2.00971 D79 2.50880 0.00000 0.00000 -0.00119 -0.00119 2.50761 D80 -0.00076 0.00001 0.00000 0.00075 0.00075 -0.00001 D81 -1.91062 0.00000 0.00000 0.00061 0.00061 -1.91002 D82 2.69420 0.00000 0.00000 0.00158 0.00158 2.69577 D83 0.09895 -0.00001 0.00000 -0.00007 -0.00007 0.09888 D84 1.91055 0.00000 0.00000 -0.00049 -0.00049 1.91006 D85 -0.09774 -0.00001 0.00000 -0.00113 -0.00113 -0.09887 D86 -2.69631 0.00001 0.00000 0.00059 0.00059 -2.69571 D87 -0.15769 0.00000 0.00000 -0.00062 -0.00062 -0.15832 D88 1.92785 0.00000 0.00000 -0.00057 -0.00057 1.92728 D89 -2.24019 0.00000 0.00000 -0.00065 -0.00065 -2.24084 D90 0.15723 0.00000 0.00000 0.00108 0.00108 0.15831 D91 -1.92843 0.00000 0.00000 0.00115 0.00115 -1.92728 D92 2.23982 0.00000 0.00000 0.00101 0.00101 2.24084 D93 -0.48279 0.00000 0.00000 0.00046 0.00046 -0.48233 D94 -1.57597 0.00000 0.00000 -0.00048 -0.00048 -1.57645 D95 1.57603 0.00000 0.00000 0.00043 0.00043 1.57645 D96 0.48284 0.00000 0.00000 -0.00052 -0.00052 0.48233 D97 -2.59512 0.00001 0.00000 0.00060 0.00060 -2.59453 D98 2.59488 0.00000 0.00000 -0.00035 -0.00035 2.59453 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002471 0.001800 NO RMS Displacement 0.000542 0.001200 YES Predicted change in Energy=-1.234680D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.050475 0.418725 0.045569 2 1 0 -0.484870 0.959277 -0.710928 3 6 0 -1.050499 -0.989030 0.045478 4 1 0 -0.484936 -1.529501 -0.711109 5 6 0 -1.992817 -1.649704 0.818916 6 1 0 -2.095104 -2.729869 0.724814 7 6 0 -1.992779 1.079351 0.819074 8 1 0 -2.095026 2.159528 0.725058 9 6 0 -2.439663 0.493852 2.143111 10 1 0 -3.422690 0.898201 2.408405 11 1 0 -1.750451 0.856738 2.918258 12 6 0 -2.439494 -1.064326 2.143079 13 1 0 -1.749940 -1.427084 2.917984 14 1 0 -3.422353 -1.468882 2.408693 15 6 0 -3.908767 0.409369 -0.295667 16 1 0 -3.628872 1.059429 -1.107820 17 6 0 -3.908684 -0.979852 -0.295709 18 1 0 -3.628744 -1.629799 -1.107936 19 8 0 -4.992132 0.862580 0.453388 20 8 0 -4.991986 -1.433259 0.453321 21 6 0 -5.600353 -0.285401 1.037530 22 1 0 -5.432746 -0.285424 2.123339 23 1 0 -6.677120 -0.285462 0.822657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088299 0.000000 3 C 1.407755 2.165176 0.000000 4 H 2.165175 2.488778 1.088299 0.000000 5 C 2.400932 3.379514 1.386601 2.151542 0.000000 6 H 3.386187 4.273641 2.140845 2.468886 1.089070 7 C 1.386605 2.151538 2.400946 3.379522 2.729056 8 H 2.140838 2.468859 3.386190 4.273629 3.811759 9 C 2.516976 3.490470 2.920407 4.007679 2.558905 10 H 3.382351 4.285413 3.843482 4.924988 3.326083 11 H 2.989007 3.844894 3.485636 4.524154 3.278449 12 C 2.920336 4.007604 2.516925 3.490427 1.515123 13 H 3.485259 4.523729 2.988712 3.844612 2.124767 14 H 3.843594 4.925119 3.382415 4.285470 2.145614 15 C 2.878605 3.492551 3.200250 3.956568 3.025383 16 H 2.896366 3.170536 3.489167 4.091977 3.705184 17 C 3.200289 3.956657 2.878492 3.492381 2.315521 18 H 3.489197 4.092050 2.896255 3.170341 2.527728 19 O 3.987478 4.656221 4.373936 5.233825 3.929513 20 O 4.373970 5.233909 3.987354 4.656035 3.029112 21 C 4.709689 5.547477 4.709610 5.547343 3.863085 22 H 4.900740 5.836423 4.900680 5.836322 3.923760 23 H 5.723537 6.499632 5.723450 6.499478 4.878920 6 7 8 9 10 6 H 0.000000 7 C 3.811760 0.000000 8 H 4.889397 1.089071 0.000000 9 C 3.538738 1.515120 2.214526 0.000000 10 H 4.214244 2.145562 2.487428 1.095546 0.000000 11 H 4.218261 2.124818 2.574125 1.098886 1.748729 12 C 2.214524 2.558886 3.538740 1.558178 2.211014 13 H 2.574176 3.278202 4.218032 2.183149 2.909417 14 H 2.487394 3.326268 4.214473 2.211004 2.367082 15 C 3.766374 2.315715 2.719300 2.848341 2.790561 16 H 4.479930 2.527869 2.631034 3.507513 3.525953 17 C 2.719026 3.025517 3.766567 3.205881 3.327988 18 H 2.630813 3.705300 4.480084 4.061172 4.335654 19 O 4.623000 3.029329 3.185765 3.083216 2.507291 20 O 3.185409 3.929660 4.623239 3.617112 3.423557 21 C 4.284855 3.863271 4.285164 3.437950 2.832388 22 H 4.367040 3.923913 4.367306 3.092930 2.350012 23 H 5.194186 4.879116 5.194524 4.506325 3.808801 11 12 13 14 15 11 H 0.000000 12 C 2.183155 0.000000 13 H 2.283821 1.098888 0.000000 14 H 2.909195 1.095549 1.748739 0.000000 15 C 3.897150 3.205936 4.284932 3.328361 0.000000 16 H 4.447342 4.061195 5.091191 4.335997 1.077271 17 C 4.284929 2.848393 3.897180 2.790960 1.389221 18 H 5.091275 3.507588 4.447361 3.526353 2.212781 19 O 4.072359 3.617179 4.672108 3.423906 1.392897 20 O 4.671996 3.083279 4.072525 2.507687 2.264867 21 C 4.434338 3.438021 4.434548 2.832736 2.263091 22 H 3.936461 3.092998 3.936738 2.350251 2.942251 23 H 5.474324 4.506397 5.474558 3.809133 3.065488 16 17 18 19 20 16 H 0.000000 17 C 2.212800 0.000000 18 H 2.689228 1.077270 0.000000 19 O 2.081970 2.264853 3.241683 0.000000 20 O 3.241718 1.392899 2.081966 2.295839 0.000000 21 C 3.209024 2.263080 3.208999 1.424435 1.424426 22 H 3.937383 2.942242 3.937373 2.073835 2.073826 23 H 3.850622 3.065478 3.850588 2.072087 2.072082 21 22 23 21 C 0.000000 22 H 1.098668 0.000000 23 H 1.097997 1.800066 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.109695 0.703745 -0.726716 2 1 0 2.649418 1.244160 -1.501987 3 6 0 2.109580 -0.704010 -0.726619 4 1 0 2.649191 -1.244619 -1.501833 5 6 0 1.193925 -1.364520 0.078343 6 1 0 1.088446 -2.444690 -0.012101 7 6 0 1.194139 1.364536 0.078136 8 1 0 1.088837 2.444707 -0.012512 9 6 0 0.792266 0.779240 1.416611 10 1 0 -0.181199 1.183689 1.714954 11 1 0 1.507328 1.142182 2.167950 12 6 0 0.792336 -0.778938 1.416781 13 1 0 1.507687 -1.141640 2.167963 14 1 0 -0.181000 -1.183393 1.715546 15 6 0 -0.758506 0.694535 -0.971061 16 1 0 -0.506204 1.344470 -1.792305 17 6 0 -0.758511 -0.694686 -0.970921 18 1 0 -0.506249 -1.344758 -1.792066 19 8 0 -1.815882 1.147917 -0.185846 20 8 0 -1.815881 -1.147922 -0.185611 21 6 0 -2.404065 0.000053 0.418691 22 1 0 -2.199822 0.000161 1.498208 23 1 0 -3.487485 0.000036 0.240368 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100592 1.0127488 0.9486899 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 650.5344493424 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: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise2\exo_TS_ICR_frame21_B3L.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000582 0.000024 0.000133 Ang= 0.07 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) = -500.488668995 A.U. after 8 cycles NFock= 8 Conv=0.40D-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 -0.000003386 0.000001746 0.000004667 2 1 -0.000000669 -0.000000059 -0.000000569 3 6 0.000003610 0.000000256 -0.000001611 4 1 -0.000000480 0.000000284 -0.000000167 5 6 -0.000004216 -0.000000494 0.000001116 6 1 0.000001278 -0.000000133 -0.000001170 7 6 0.000002727 -0.000003304 -0.000001211 8 1 -0.000001327 -0.000000315 -0.000001457 9 6 -0.000000510 0.000001046 -0.000001250 10 1 -0.000000056 0.000000705 0.000002223 11 1 0.000001255 0.000000421 -0.000000286 12 6 0.000000325 0.000000019 0.000003642 13 1 -0.000001347 -0.000000210 0.000001208 14 1 0.000000805 -0.000000827 -0.000002308 15 6 -0.000001894 0.000000868 -0.000002302 16 1 0.000001457 -0.000000629 0.000000854 17 6 0.000008027 -0.000002351 0.000000374 18 1 0.000000641 -0.000000668 -0.000000644 19 8 -0.000000712 0.000004835 0.000001267 20 8 -0.000001554 -0.000003457 -0.000002596 21 6 -0.000004049 0.000001285 0.000001257 22 1 -0.000000188 0.000000473 -0.000000855 23 1 0.000000263 0.000000511 -0.000000185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008027 RMS 0.000002031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004444 RMS 0.000000859 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03856 0.00093 0.00099 0.00219 0.00470 Eigenvalues --- 0.00514 0.01369 0.01411 0.01473 0.01492 Eigenvalues --- 0.01785 0.01985 0.02297 0.02350 0.02521 Eigenvalues --- 0.02898 0.03112 0.03308 0.03330 0.03729 Eigenvalues --- 0.04109 0.04285 0.04726 0.04988 0.05274 Eigenvalues --- 0.05288 0.05447 0.05454 0.06141 0.06462 Eigenvalues --- 0.08226 0.08330 0.08880 0.09351 0.11186 Eigenvalues --- 0.11771 0.12153 0.12716 0.15481 0.16209 Eigenvalues --- 0.16907 0.18919 0.23066 0.23907 0.25521 Eigenvalues --- 0.26020 0.27573 0.28224 0.29803 0.30385 Eigenvalues --- 0.30980 0.32067 0.33296 0.33999 0.35162 Eigenvalues --- 0.35184 0.36042 0.36146 0.38803 0.38922 Eigenvalues --- 0.40715 0.40982 0.43195 Eigenvectors required to have negative eigenvalues: R11 R8 D77 D79 D82 1 -0.56551 -0.56465 0.17139 -0.17080 -0.14958 D86 R20 D75 D73 D9 1 0.14908 0.13087 0.11641 -0.11563 0.10667 RFO step: Lambda0=3.984754193D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009370 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R2 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R3 2.62030 0.00000 0.00000 -0.00001 -0.00001 2.62029 R4 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R5 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R6 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R7 2.86317 0.00000 0.00000 0.00000 0.00000 2.86316 R8 4.37570 0.00000 0.00000 0.00019 0.00019 4.37589 R9 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R10 2.86316 0.00000 0.00000 0.00000 0.00000 2.86317 R11 4.37607 0.00000 0.00000 -0.00018 -0.00018 4.37589 R12 2.07028 0.00000 0.00000 0.00000 0.00000 2.07029 R13 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R14 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R15 4.44088 0.00000 0.00000 0.00036 0.00036 4.44124 R16 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R17 2.07029 0.00000 0.00000 0.00000 0.00000 2.07028 R18 4.44133 0.00000 0.00000 -0.00024 -0.00024 4.44109 R19 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R20 2.62525 0.00000 0.00000 0.00000 0.00000 2.62525 R21 2.63219 0.00000 0.00000 0.00001 0.00001 2.63221 R22 2.03575 0.00000 0.00000 0.00000 0.00000 2.03575 R23 2.63220 0.00000 0.00000 0.00000 0.00000 2.63220 R24 2.69179 0.00000 0.00000 0.00000 0.00000 2.69179 R25 2.69177 0.00000 0.00000 0.00003 0.00003 2.69180 R26 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 R27 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 A1 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A2 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A3 2.06742 0.00000 0.00000 -0.00001 -0.00001 2.06741 A4 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A5 2.06740 0.00000 0.00000 0.00001 0.00001 2.06741 A6 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A7 2.08083 0.00000 0.00000 -0.00002 -0.00002 2.08081 A8 2.09874 0.00000 0.00000 0.00004 0.00004 2.09878 A9 1.72739 0.00000 0.00000 -0.00004 -0.00004 1.72734 A10 2.01642 0.00000 0.00000 0.00002 0.00002 2.01644 A11 1.73921 0.00000 0.00000 0.00003 0.00003 1.73924 A12 1.63585 0.00000 0.00000 -0.00008 -0.00008 1.63577 A13 2.08081 0.00000 0.00000 0.00001 0.00001 2.08082 A14 2.09881 0.00000 0.00000 -0.00004 -0.00004 2.09877 A15 1.72733 0.00000 0.00000 0.00002 0.00002 1.72735 A16 2.01643 0.00000 0.00000 0.00000 0.00000 2.01643 A17 1.73931 0.00000 0.00000 -0.00007 -0.00007 1.73924 A18 1.63567 0.00000 0.00000 0.00011 0.00011 1.63579 A19 1.91096 0.00000 0.00000 0.00004 0.00004 1.91100 A20 1.87950 0.00000 0.00000 -0.00005 -0.00005 1.87946 A21 1.96751 0.00000 0.00000 0.00001 0.00001 1.96752 A22 1.84427 0.00000 0.00000 0.00001 0.00001 1.84428 A23 1.94893 0.00000 0.00000 -0.00001 -0.00001 1.94892 A24 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A25 2.15582 0.00000 0.00000 -0.00017 -0.00017 2.15566 A26 1.96753 0.00000 0.00000 -0.00002 -0.00002 1.96751 A27 1.87943 0.00000 0.00000 0.00005 0.00005 1.87948 A28 1.91103 0.00000 0.00000 -0.00004 -0.00004 1.91099 A29 1.90728 0.00000 0.00000 0.00001 0.00001 1.90728 A30 1.94891 0.00000 0.00000 0.00001 0.00001 1.94893 A31 1.84428 0.00000 0.00000 -0.00001 -0.00001 1.84427 A32 2.15559 0.00000 0.00000 0.00013 0.00013 2.15572 A33 1.54415 0.00000 0.00000 0.00000 0.00000 1.54415 A34 1.86428 0.00000 0.00000 0.00002 0.00002 1.86429 A35 1.86556 0.00000 0.00000 0.00000 0.00000 1.86556 A36 2.21855 0.00000 0.00000 -0.00002 -0.00002 2.21853 A37 1.99453 0.00000 0.00000 0.00000 0.00000 1.99452 A38 1.90227 0.00000 0.00000 0.00001 0.00001 1.90228 A39 1.86432 0.00000 0.00000 -0.00002 -0.00002 1.86430 A40 1.54419 0.00000 0.00000 -0.00005 -0.00005 1.54414 A41 1.86552 0.00000 0.00000 0.00005 0.00005 1.86557 A42 2.21851 0.00000 0.00000 0.00002 0.00002 2.21853 A43 1.90228 0.00000 0.00000 -0.00001 -0.00001 1.90228 A44 1.99452 0.00000 0.00000 0.00000 0.00000 1.99452 A45 1.86545 0.00000 0.00000 -0.00001 -0.00001 1.86544 A46 1.86545 0.00000 0.00000 0.00000 0.00000 1.86544 A47 1.87432 0.00000 0.00000 0.00000 0.00000 1.87432 A48 1.91789 0.00000 0.00000 0.00000 0.00000 1.91788 A49 1.91615 0.00000 0.00000 0.00001 0.00001 1.91615 A50 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A51 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A52 1.92091 0.00000 0.00000 0.00001 0.00001 1.92092 A53 1.05554 0.00000 0.00000 -0.00001 -0.00001 1.05553 A54 1.82385 0.00000 0.00000 0.00012 0.00012 1.82397 A55 1.82399 0.00000 0.00000 -0.00004 -0.00004 1.82395 D1 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D2 -2.90009 0.00000 0.00000 0.00006 0.00006 -2.90003 D3 2.90004 0.00000 0.00000 -0.00001 -0.00001 2.90003 D4 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 D5 -0.09749 0.00000 0.00000 -0.00005 -0.00005 -0.09754 D6 -2.78350 0.00000 0.00000 0.00002 0.00002 -2.78348 D7 1.76006 0.00000 0.00000 -0.00012 -0.00012 1.75994 D8 -2.99630 0.00000 0.00000 0.00000 0.00000 -2.99630 D9 0.60088 0.00000 0.00000 0.00006 0.00006 0.60094 D10 -1.13875 0.00000 0.00000 -0.00007 -0.00007 -1.13882 D11 2.99634 0.00000 0.00000 -0.00005 -0.00005 2.99630 D12 -0.60097 0.00000 0.00000 0.00006 0.00006 -0.60092 D13 1.13888 0.00000 0.00000 -0.00005 -0.00005 1.13883 D14 0.09755 0.00000 0.00000 -0.00002 -0.00002 0.09753 D15 2.78342 0.00000 0.00000 0.00008 0.00008 2.78350 D16 -1.75991 0.00000 0.00000 -0.00002 -0.00002 -1.75994 D17 0.56940 0.00000 0.00000 -0.00022 -0.00022 0.56918 D18 -1.53576 0.00000 0.00000 -0.00025 -0.00025 -1.53601 D19 2.75025 0.00000 0.00000 -0.00024 -0.00024 2.75000 D20 -3.01189 0.00000 0.00000 -0.00013 -0.00013 -3.01202 D21 1.16613 0.00000 0.00000 -0.00016 -0.00016 1.16597 D22 -0.83105 0.00000 0.00000 -0.00016 -0.00016 -0.83121 D23 -1.22208 0.00000 0.00000 -0.00013 -0.00013 -1.22221 D24 2.95595 0.00000 0.00000 -0.00016 -0.00016 2.95578 D25 0.95876 0.00000 0.00000 -0.00016 -0.00016 0.95861 D26 -0.98654 0.00000 0.00000 0.00002 0.00002 -0.98652 D27 1.25620 0.00000 0.00000 0.00002 0.00002 1.25622 D28 -3.02081 0.00000 0.00000 0.00001 0.00001 -3.02080 D29 -3.11380 0.00000 0.00000 0.00004 0.00004 -3.11376 D30 -0.87106 0.00000 0.00000 0.00004 0.00004 -0.87102 D31 1.13511 0.00000 0.00000 0.00003 0.00003 1.13515 D32 1.13271 0.00000 0.00000 0.00004 0.00004 1.13274 D33 -2.90774 0.00000 0.00000 0.00004 0.00004 -2.90770 D34 -0.90157 0.00000 0.00000 0.00003 0.00003 -0.90154 D35 -2.74981 0.00000 0.00000 -0.00026 -0.00026 -2.75007 D36 1.53620 0.00000 0.00000 -0.00027 -0.00027 1.53593 D37 -0.56901 0.00000 0.00000 -0.00023 -0.00023 -0.56924 D38 0.83136 0.00000 0.00000 -0.00020 -0.00020 0.83116 D39 -1.16582 0.00000 0.00000 -0.00020 -0.00020 -1.16602 D40 3.01216 0.00000 0.00000 -0.00017 -0.00017 3.01199 D41 -0.95849 0.00000 0.00000 -0.00018 -0.00018 -0.95866 D42 -2.95566 0.00000 0.00000 -0.00018 -0.00018 -2.95584 D43 1.22231 0.00000 0.00000 -0.00015 -0.00015 1.22217 D44 -1.25627 0.00000 0.00000 0.00005 0.00005 -1.25622 D45 0.98648 0.00000 0.00000 0.00003 0.00003 0.98651 D46 3.02073 0.00000 0.00000 0.00006 0.00006 3.02079 D47 0.87098 0.00000 0.00000 0.00004 0.00004 0.87103 D48 3.11373 0.00000 0.00000 0.00003 0.00003 3.11376 D49 -1.13519 0.00000 0.00000 0.00005 0.00005 -1.13514 D50 2.90765 0.00000 0.00000 0.00006 0.00006 2.90771 D51 -1.13279 0.00000 0.00000 0.00005 0.00005 -1.13274 D52 0.90147 0.00000 0.00000 0.00007 0.00007 0.90154 D53 1.77148 0.00000 0.00000 -0.00025 -0.00025 1.77123 D54 -2.49197 0.00000 0.00000 -0.00028 -0.00028 -2.49225 D55 -0.42004 0.00000 0.00000 -0.00029 -0.00029 -0.42033 D56 -0.00025 0.00000 0.00000 0.00029 0.00029 0.00004 D57 2.08889 0.00000 0.00000 0.00034 0.00034 2.08923 D58 -2.16028 0.00000 0.00000 0.00034 0.00034 -2.15994 D59 2.15970 0.00000 0.00000 0.00034 0.00034 2.16004 D60 -2.03435 0.00000 0.00000 0.00040 0.00040 -2.03395 D61 -0.00034 0.00000 0.00000 0.00040 0.00040 0.00006 D62 -2.08948 0.00000 0.00000 0.00035 0.00035 -2.08913 D63 -0.00034 0.00000 0.00000 0.00040 0.00040 0.00006 D64 2.03367 0.00000 0.00000 0.00040 0.00040 2.03407 D65 0.45428 0.00000 0.00000 0.00015 0.00015 0.45443 D66 -1.26800 0.00000 0.00000 0.00026 0.00026 -1.26775 D67 -1.77111 0.00000 0.00000 -0.00016 -0.00016 -1.77127 D68 0.42048 0.00000 0.00000 -0.00020 -0.00020 0.42027 D69 2.49239 0.00000 0.00000 -0.00019 -0.00019 2.49219 D70 -0.45446 0.00000 0.00000 0.00006 0.00006 -0.45440 D71 1.26758 0.00000 0.00000 0.00022 0.00022 1.26779 D72 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D73 -1.76584 0.00000 0.00000 0.00006 0.00006 -1.76579 D74 2.00972 0.00000 0.00000 0.00004 0.00004 2.00976 D75 1.76581 0.00000 0.00000 -0.00001 -0.00001 1.76580 D76 -0.00005 0.00000 0.00000 0.00006 0.00006 0.00001 D77 -2.50767 0.00000 0.00000 0.00004 0.00004 -2.50763 D78 -2.00971 0.00000 0.00000 -0.00002 -0.00002 -2.00974 D79 2.50761 0.00000 0.00000 0.00004 0.00004 2.50766 D80 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00002 D81 -1.91002 0.00000 0.00000 -0.00001 -0.00001 -1.91003 D82 2.69577 0.00000 0.00000 0.00000 0.00000 2.69577 D83 0.09888 0.00000 0.00000 0.00001 0.00001 0.09890 D84 1.91006 0.00000 0.00000 -0.00005 -0.00005 1.91001 D85 -0.09887 0.00000 0.00000 -0.00005 -0.00005 -0.09892 D86 -2.69571 0.00000 0.00000 -0.00008 -0.00008 -2.69579 D87 -0.15832 0.00000 0.00000 -0.00004 -0.00004 -0.15836 D88 1.92728 0.00000 0.00000 -0.00005 -0.00005 1.92723 D89 -2.24084 0.00000 0.00000 -0.00004 -0.00004 -2.24088 D90 0.15831 0.00000 0.00000 0.00006 0.00006 0.15837 D91 -1.92728 0.00000 0.00000 0.00006 0.00006 -1.92722 D92 2.24084 0.00000 0.00000 0.00006 0.00006 2.24090 D93 -0.48233 0.00000 0.00000 0.00001 0.00001 -0.48232 D94 -1.57645 0.00000 0.00000 0.00001 0.00001 -1.57645 D95 1.57645 0.00000 0.00000 0.00001 0.00001 1.57646 D96 0.48233 0.00000 0.00000 0.00000 0.00000 0.48233 D97 -2.59453 0.00000 0.00000 0.00000 0.00000 -2.59452 D98 2.59453 0.00000 0.00000 0.00000 0.00000 2.59453 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000521 0.001800 YES RMS Displacement 0.000094 0.001200 YES Predicted change in Energy=-2.269765D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0883 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4078 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3866 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0883 -DE/DX = 0.0 ! ! R5 R(3,5) 1.3866 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0891 -DE/DX = 0.0 ! ! R7 R(5,12) 1.5151 -DE/DX = 0.0 ! ! R8 R(5,17) 2.3155 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0891 -DE/DX = 0.0 ! ! R10 R(7,9) 1.5151 -DE/DX = 0.0 ! ! R11 R(7,15) 2.3157 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0955 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0989 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5582 -DE/DX = 0.0 ! ! R15 R(10,22) 2.35 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0989 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0955 -DE/DX = 0.0 ! ! R18 R(14,22) 2.3503 -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(15,19) 1.3929 -DE/DX = 0.0 ! ! R22 R(17,18) 1.0773 -DE/DX = 0.0 ! ! R23 R(17,20) 1.3929 -DE/DX = 0.0 ! ! R24 R(19,21) 1.4244 -DE/DX = 0.0 ! ! R25 R(20,21) 1.4244 -DE/DX = 0.0 ! ! R26 R(21,22) 1.0987 -DE/DX = 0.0 ! ! R27 R(21,23) 1.098 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.7791 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.2855 -DE/DX = 0.0 ! ! A3 A(3,1,7) 118.4544 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.7791 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.4535 -DE/DX = 0.0 ! ! A6 A(4,3,5) 120.2862 -DE/DX = 0.0 ! ! A7 A(3,5,6) 119.2227 -DE/DX = 0.0 ! ! A8 A(3,5,12) 120.2488 -DE/DX = 0.0 ! ! A9 A(3,5,17) 98.9719 -DE/DX = 0.0 ! ! A10 A(6,5,12) 115.5326 -DE/DX = 0.0 ! ! A11 A(6,5,17) 99.6494 -DE/DX = 0.0 ! ! A12 A(12,5,17) 93.7271 -DE/DX = 0.0 ! ! A13 A(1,7,8) 119.2216 -DE/DX = 0.0 ! ! A14 A(1,7,9) 120.2528 -DE/DX = 0.0 ! ! A15 A(1,7,15) 98.9687 -DE/DX = 0.0 ! ! A16 A(8,7,9) 115.533 -DE/DX = 0.0 ! ! A17 A(8,7,15) 99.6554 -DE/DX = 0.0 ! ! A18 A(9,7,15) 93.7171 -DE/DX = 0.0 ! ! A19 A(7,9,10) 109.4902 -DE/DX = 0.0 ! ! A20 A(7,9,11) 107.6877 -DE/DX = 0.0 ! ! A21 A(7,9,12) 112.7299 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.6688 -DE/DX = 0.0 ! ! A23 A(10,9,12) 111.6654 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.2795 -DE/DX = 0.0 ! ! A25 A(9,10,22) 123.5195 -DE/DX = 0.0 ! ! A26 A(5,12,9) 112.7311 -DE/DX = 0.0 ! ! A27 A(5,12,13) 107.6835 -DE/DX = 0.0 ! ! A28 A(5,12,14) 109.4939 -DE/DX = 0.0 ! ! A29 A(9,12,13) 109.2789 -DE/DX = 0.0 ! ! A30 A(9,12,14) 111.6644 -DE/DX = 0.0 ! ! A31 A(13,12,14) 105.6694 -DE/DX = 0.0 ! ! A32 A(12,14,22) 123.5061 -DE/DX = 0.0 ! ! A33 A(7,15,16) 88.4733 -DE/DX = 0.0 ! ! A34 A(7,15,17) 106.8151 -DE/DX = 0.0 ! ! A35 A(7,15,19) 106.8887 -DE/DX = 0.0 ! ! A36 A(16,15,17) 127.1134 -DE/DX = 0.0 ! ! A37 A(16,15,19) 114.278 -DE/DX = 0.0 ! ! A38 A(17,15,19) 108.992 -DE/DX = 0.0 ! ! A39 A(5,17,15) 106.8174 -DE/DX = 0.0 ! ! A40 A(5,17,18) 88.4754 -DE/DX = 0.0 ! ! A41 A(5,17,20) 106.8863 -DE/DX = 0.0 ! ! A42 A(15,17,18) 127.1114 -DE/DX = 0.0 ! ! A43 A(15,17,20) 108.9929 -DE/DX = 0.0 ! ! A44 A(18,17,20) 114.2775 -DE/DX = 0.0 ! ! A45 A(15,19,21) 106.8826 -DE/DX = 0.0 ! ! A46 A(17,20,21) 106.8822 -DE/DX = 0.0 ! ! A47 A(19,21,20) 107.3906 -DE/DX = 0.0 ! ! A48 A(19,21,22) 109.8869 -DE/DX = 0.0 ! ! A49 A(19,21,23) 109.7872 -DE/DX = 0.0 ! ! A50 A(20,21,22) 109.8868 -DE/DX = 0.0 ! ! A51 A(20,21,23) 109.7874 -DE/DX = 0.0 ! ! A52 A(22,21,23) 110.0603 -DE/DX = 0.0 ! ! A53 A(10,22,14) 60.4778 -DE/DX = 0.0 ! ! A54 A(10,22,21) 104.4987 -DE/DX = 0.0 ! ! A55 A(14,22,21) 104.507 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.0019 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -166.1628 -DE/DX = 0.0 ! ! D3 D(7,1,3,4) 166.1601 -DE/DX = 0.0 ! ! D4 D(7,1,3,5) -0.0009 -DE/DX = 0.0 ! ! D5 D(2,1,7,8) -5.586 -DE/DX = 0.0 ! ! D6 D(2,1,7,9) -159.4828 -DE/DX = 0.0 ! ! D7 D(2,1,7,15) 100.8439 -DE/DX = 0.0 ! ! D8 D(3,1,7,8) -171.6756 -DE/DX = 0.0 ! ! D9 D(3,1,7,9) 34.4276 -DE/DX = 0.0 ! ! D10 D(3,1,7,15) -65.2457 -DE/DX = 0.0 ! ! D11 D(1,3,5,6) 171.6779 -DE/DX = 0.0 ! ! D12 D(1,3,5,12) -34.4333 -DE/DX = 0.0 ! ! D13 D(1,3,5,17) 65.2529 -DE/DX = 0.0 ! ! D14 D(4,3,5,6) 5.5894 -DE/DX = 0.0 ! ! D15 D(4,3,5,12) 159.4781 -DE/DX = 0.0 ! ! D16 D(4,3,5,17) -100.8357 -DE/DX = 0.0 ! ! D17 D(3,5,12,9) 32.6245 -DE/DX = 0.0 ! ! D18 D(3,5,12,13) -87.9924 -DE/DX = 0.0 ! ! D19 D(3,5,12,14) 157.5775 -DE/DX = 0.0 ! ! D20 D(6,5,12,9) -172.5688 -DE/DX = 0.0 ! ! D21 D(6,5,12,13) 66.8144 -DE/DX = 0.0 ! ! D22 D(6,5,12,14) -47.6157 -DE/DX = 0.0 ! ! D23 D(17,5,12,9) -70.02 -DE/DX = 0.0 ! ! D24 D(17,5,12,13) 169.3632 -DE/DX = 0.0 ! ! D25 D(17,5,12,14) 54.9331 -DE/DX = 0.0 ! ! D26 D(3,5,17,15) -56.5243 -DE/DX = 0.0 ! ! D27 D(3,5,17,18) 71.9749 -DE/DX = 0.0 ! ! D28 D(3,5,17,20) -173.0797 -DE/DX = 0.0 ! ! D29 D(6,5,17,15) -178.4075 -DE/DX = 0.0 ! ! D30 D(6,5,17,18) -49.9083 -DE/DX = 0.0 ! ! D31 D(6,5,17,20) 65.0371 -DE/DX = 0.0 ! ! D32 D(12,5,17,15) 64.8993 -DE/DX = 0.0 ! ! D33 D(12,5,17,18) -166.6015 -DE/DX = 0.0 ! ! D34 D(12,5,17,20) -51.6561 -DE/DX = 0.0 ! ! D35 D(1,7,9,10) -157.5526 -DE/DX = 0.0 ! ! D36 D(1,7,9,11) 88.0177 -DE/DX = 0.0 ! ! D37 D(1,7,9,12) -32.6019 -DE/DX = 0.0 ! ! D38 D(8,7,9,10) 47.6333 -DE/DX = 0.0 ! ! D39 D(8,7,9,11) -66.7964 -DE/DX = 0.0 ! ! D40 D(8,7,9,12) 172.5839 -DE/DX = 0.0 ! ! D41 D(15,7,9,10) -54.9172 -DE/DX = 0.0 ! ! D42 D(15,7,9,11) -169.3469 -DE/DX = 0.0 ! ! D43 D(15,7,9,12) 70.0334 -DE/DX = 0.0 ! ! D44 D(1,7,15,16) -71.9791 -DE/DX = 0.0 ! ! D45 D(1,7,15,17) 56.5209 -DE/DX = 0.0 ! ! D46 D(1,7,15,19) 173.0754 -DE/DX = 0.0 ! ! D47 D(8,7,15,16) 49.9038 -DE/DX = 0.0 ! ! D48 D(8,7,15,17) 178.4038 -DE/DX = 0.0 ! ! D49 D(8,7,15,19) -65.0418 -DE/DX = 0.0 ! ! D50 D(9,7,15,16) 166.596 -DE/DX = 0.0 ! ! D51 D(9,7,15,17) -64.904 -DE/DX = 0.0 ! ! D52 D(9,7,15,19) 51.6505 -DE/DX = 0.0 ! ! D53 D(7,9,10,22) 101.4984 -DE/DX = 0.0 ! ! D54 D(11,9,10,22) -142.7793 -DE/DX = 0.0 ! ! D55 D(12,9,10,22) -24.0667 -DE/DX = 0.0 ! ! D56 D(7,9,12,5) -0.0143 -DE/DX = 0.0 ! ! D57 D(7,9,12,13) 119.6847 -DE/DX = 0.0 ! ! D58 D(7,9,12,14) -123.7752 -DE/DX = 0.0 ! ! D59 D(10,9,12,5) 123.7414 -DE/DX = 0.0 ! ! D60 D(10,9,12,13) -116.5595 -DE/DX = 0.0 ! ! D61 D(10,9,12,14) -0.0194 -DE/DX = 0.0 ! ! D62 D(11,9,12,5) -119.7183 -DE/DX = 0.0 ! ! D63 D(11,9,12,13) -0.0193 -DE/DX = 0.0 ! ! D64 D(11,9,12,14) 116.5209 -DE/DX = 0.0 ! ! D65 D(9,10,22,14) 26.0282 -DE/DX = 0.0 ! ! D66 D(9,10,22,21) -72.6512 -DE/DX = 0.0 ! ! D67 D(5,12,14,22) -101.4772 -DE/DX = 0.0 ! ! D68 D(9,12,14,22) 24.0915 -DE/DX = 0.0 ! ! D69 D(13,12,14,22) 142.8032 -DE/DX = 0.0 ! ! D70 D(12,14,22,10) -26.0386 -DE/DX = 0.0 ! ! D71 D(12,14,22,21) 72.6269 -DE/DX = 0.0 ! ! D72 D(7,15,17,5) 0.0009 -DE/DX = 0.0 ! ! D73 D(7,15,17,18) -101.1754 -DE/DX = 0.0 ! ! D74 D(7,15,17,20) 115.1486 -DE/DX = 0.0 ! ! D75 D(16,15,17,5) 101.1735 -DE/DX = 0.0 ! ! D76 D(16,15,17,18) -0.0029 -DE/DX = 0.0 ! ! D77 D(16,15,17,20) -143.6788 -DE/DX = 0.0 ! ! D78 D(19,15,17,5) -115.148 -DE/DX = 0.0 ! ! D79 D(19,15,17,18) 143.6756 -DE/DX = 0.0 ! ! D80 D(19,15,17,20) -0.0003 -DE/DX = 0.0 ! ! D81 D(7,15,19,21) -109.4359 -DE/DX = 0.0 ! ! D82 D(16,15,19,21) 154.4564 -DE/DX = 0.0 ! ! D83 D(17,15,19,21) 5.6655 -DE/DX = 0.0 ! ! D84 D(5,17,20,21) 109.4382 -DE/DX = 0.0 ! ! D85 D(15,17,20,21) -5.6651 -DE/DX = 0.0 ! ! D86 D(18,17,20,21) -154.453 -DE/DX = 0.0 ! ! D87 D(15,19,21,20) -9.0708 -DE/DX = 0.0 ! ! D88 D(15,19,21,22) 110.4249 -DE/DX = 0.0 ! ! D89 D(15,19,21,23) -128.3908 -DE/DX = 0.0 ! ! D90 D(17,20,21,19) 9.0706 -DE/DX = 0.0 ! ! D91 D(17,20,21,22) -110.4253 -DE/DX = 0.0 ! ! D92 D(17,20,21,23) 128.3904 -DE/DX = 0.0 ! ! D93 D(19,21,22,10) -27.6353 -DE/DX = 0.0 ! ! D94 D(19,21,22,14) -90.3242 -DE/DX = 0.0 ! ! D95 D(20,21,22,10) 90.3242 -DE/DX = 0.0 ! ! D96 D(20,21,22,14) 27.6353 -DE/DX = 0.0 ! ! D97 D(23,21,22,10) -148.6554 -DE/DX = 0.0 ! ! D98 D(23,21,22,14) 148.6557 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.050475 0.418725 0.045569 2 1 0 -0.484870 0.959277 -0.710928 3 6 0 -1.050499 -0.989030 0.045478 4 1 0 -0.484936 -1.529501 -0.711109 5 6 0 -1.992817 -1.649704 0.818916 6 1 0 -2.095104 -2.729869 0.724814 7 6 0 -1.992779 1.079351 0.819074 8 1 0 -2.095026 2.159528 0.725058 9 6 0 -2.439663 0.493852 2.143111 10 1 0 -3.422690 0.898201 2.408405 11 1 0 -1.750451 0.856738 2.918258 12 6 0 -2.439494 -1.064326 2.143079 13 1 0 -1.749940 -1.427084 2.917984 14 1 0 -3.422353 -1.468882 2.408693 15 6 0 -3.908767 0.409369 -0.295667 16 1 0 -3.628872 1.059429 -1.107820 17 6 0 -3.908684 -0.979852 -0.295709 18 1 0 -3.628744 -1.629799 -1.107936 19 8 0 -4.992132 0.862580 0.453388 20 8 0 -4.991986 -1.433259 0.453321 21 6 0 -5.600353 -0.285401 1.037530 22 1 0 -5.432746 -0.285424 2.123339 23 1 0 -6.677120 -0.285462 0.822657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088299 0.000000 3 C 1.407755 2.165176 0.000000 4 H 2.165175 2.488778 1.088299 0.000000 5 C 2.400932 3.379514 1.386601 2.151542 0.000000 6 H 3.386187 4.273641 2.140845 2.468886 1.089070 7 C 1.386605 2.151538 2.400946 3.379522 2.729056 8 H 2.140838 2.468859 3.386190 4.273629 3.811759 9 C 2.516976 3.490470 2.920407 4.007679 2.558905 10 H 3.382351 4.285413 3.843482 4.924988 3.326083 11 H 2.989007 3.844894 3.485636 4.524154 3.278449 12 C 2.920336 4.007604 2.516925 3.490427 1.515123 13 H 3.485259 4.523729 2.988712 3.844612 2.124767 14 H 3.843594 4.925119 3.382415 4.285470 2.145614 15 C 2.878605 3.492551 3.200250 3.956568 3.025383 16 H 2.896366 3.170536 3.489167 4.091977 3.705184 17 C 3.200289 3.956657 2.878492 3.492381 2.315521 18 H 3.489197 4.092050 2.896255 3.170341 2.527728 19 O 3.987478 4.656221 4.373936 5.233825 3.929513 20 O 4.373970 5.233909 3.987354 4.656035 3.029112 21 C 4.709689 5.547477 4.709610 5.547343 3.863085 22 H 4.900740 5.836423 4.900680 5.836322 3.923760 23 H 5.723537 6.499632 5.723450 6.499478 4.878920 6 7 8 9 10 6 H 0.000000 7 C 3.811760 0.000000 8 H 4.889397 1.089071 0.000000 9 C 3.538738 1.515120 2.214526 0.000000 10 H 4.214244 2.145562 2.487428 1.095546 0.000000 11 H 4.218261 2.124818 2.574125 1.098886 1.748729 12 C 2.214524 2.558886 3.538740 1.558178 2.211014 13 H 2.574176 3.278202 4.218032 2.183149 2.909417 14 H 2.487394 3.326268 4.214473 2.211004 2.367082 15 C 3.766374 2.315715 2.719300 2.848341 2.790561 16 H 4.479930 2.527869 2.631034 3.507513 3.525953 17 C 2.719026 3.025517 3.766567 3.205881 3.327988 18 H 2.630813 3.705300 4.480084 4.061172 4.335654 19 O 4.623000 3.029329 3.185765 3.083216 2.507291 20 O 3.185409 3.929660 4.623239 3.617112 3.423557 21 C 4.284855 3.863271 4.285164 3.437950 2.832388 22 H 4.367040 3.923913 4.367306 3.092930 2.350012 23 H 5.194186 4.879116 5.194524 4.506325 3.808801 11 12 13 14 15 11 H 0.000000 12 C 2.183155 0.000000 13 H 2.283821 1.098888 0.000000 14 H 2.909195 1.095549 1.748739 0.000000 15 C 3.897150 3.205936 4.284932 3.328361 0.000000 16 H 4.447342 4.061195 5.091191 4.335997 1.077271 17 C 4.284929 2.848393 3.897180 2.790960 1.389221 18 H 5.091275 3.507588 4.447361 3.526353 2.212781 19 O 4.072359 3.617179 4.672108 3.423906 1.392897 20 O 4.671996 3.083279 4.072525 2.507687 2.264867 21 C 4.434338 3.438021 4.434548 2.832736 2.263091 22 H 3.936461 3.092998 3.936738 2.350251 2.942251 23 H 5.474324 4.506397 5.474558 3.809133 3.065488 16 17 18 19 20 16 H 0.000000 17 C 2.212800 0.000000 18 H 2.689228 1.077270 0.000000 19 O 2.081970 2.264853 3.241683 0.000000 20 O 3.241718 1.392899 2.081966 2.295839 0.000000 21 C 3.209024 2.263080 3.208999 1.424435 1.424426 22 H 3.937383 2.942242 3.937373 2.073835 2.073826 23 H 3.850622 3.065478 3.850588 2.072087 2.072082 21 22 23 21 C 0.000000 22 H 1.098668 0.000000 23 H 1.097997 1.800066 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.109695 0.703745 -0.726716 2 1 0 2.649418 1.244160 -1.501987 3 6 0 2.109580 -0.704010 -0.726619 4 1 0 2.649191 -1.244619 -1.501833 5 6 0 1.193925 -1.364520 0.078343 6 1 0 1.088446 -2.444690 -0.012101 7 6 0 1.194139 1.364536 0.078136 8 1 0 1.088837 2.444707 -0.012512 9 6 0 0.792266 0.779240 1.416611 10 1 0 -0.181199 1.183689 1.714954 11 1 0 1.507328 1.142182 2.167950 12 6 0 0.792336 -0.778938 1.416781 13 1 0 1.507687 -1.141640 2.167963 14 1 0 -0.181000 -1.183393 1.715546 15 6 0 -0.758506 0.694535 -0.971061 16 1 0 -0.506204 1.344470 -1.792305 17 6 0 -0.758511 -0.694686 -0.970921 18 1 0 -0.506249 -1.344758 -1.792066 19 8 0 -1.815882 1.147917 -0.185846 20 8 0 -1.815881 -1.147922 -0.185611 21 6 0 -2.404065 0.000053 0.418691 22 1 0 -2.199822 0.000161 1.498208 23 1 0 -3.487485 0.000036 0.240368 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100592 1.0127488 0.9486899 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18644 -10.18641 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01320 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73370 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58468 -0.53237 -0.51154 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44671 -0.44355 -0.44104 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38415 -0.37329 -0.35526 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28626 -0.19801 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08379 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14424 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17765 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22889 0.23612 0.24272 0.24911 Alpha virt. eigenvalues -- 0.30439 0.31363 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50831 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56891 0.57934 Alpha virt. eigenvalues -- 0.60743 0.61335 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71283 0.72293 0.74094 0.75190 Alpha virt. eigenvalues -- 0.77536 0.79575 0.79877 0.81071 0.82847 Alpha virt. eigenvalues -- 0.84211 0.85443 0.86451 0.88061 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91385 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95123 1.00794 1.01439 1.02295 Alpha virt. eigenvalues -- 1.02725 1.09209 1.09920 1.11414 1.14921 Alpha virt. eigenvalues -- 1.15187 1.18946 1.20405 1.25127 1.26439 Alpha virt. eigenvalues -- 1.36726 1.37046 1.39833 1.42704 1.43216 Alpha virt. eigenvalues -- 1.43860 1.47574 1.49204 1.52643 1.58529 Alpha virt. eigenvalues -- 1.63999 1.66109 1.72044 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86001 1.87778 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93562 1.95825 1.97652 1.97838 Alpha virt. eigenvalues -- 1.98101 2.00054 2.01937 2.04161 2.08890 Alpha virt. eigenvalues -- 2.12024 2.14083 2.16019 2.23013 2.25488 Alpha virt. eigenvalues -- 2.26203 2.27991 2.29193 2.30961 2.31855 Alpha virt. eigenvalues -- 2.37117 2.40151 2.43436 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48408 2.52225 2.54538 2.59890 2.62741 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76592 2.80390 2.86686 2.87995 2.94456 Alpha virt. eigenvalues -- 3.10576 3.13119 4.00623 4.10577 4.12767 Alpha virt. eigenvalues -- 4.25202 4.26809 4.36207 4.37018 4.44858 Alpha virt. eigenvalues -- 4.48935 4.64965 4.87452 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 1 1 C 1S 0.00002 0.00001 -0.00002 -0.00008 -0.00004 2 2S 0.00011 0.00002 -0.00007 -0.00010 -0.00006 3 2PX -0.00001 0.00000 0.00002 0.00007 0.00005 4 2PY 0.00000 -0.00001 0.00005 0.00001 0.00000 5 2PZ -0.00002 -0.00001 0.00001 0.00003 -0.00001 6 3S -0.00117 -0.00011 0.00019 0.00041 -0.00110 7 3PX 0.00046 0.00003 -0.00024 0.00002 0.00054 8 3PY 0.00019 -0.00018 -0.00025 0.00017 0.00035 9 3PZ -0.00028 0.00004 0.00019 -0.00007 -0.00057 10 4XX 0.00001 0.00000 -0.00001 -0.00006 -0.00003 11 4YY 0.00002 0.00001 -0.00003 -0.00006 -0.00005 12 4ZZ 0.00004 0.00002 -0.00003 -0.00007 -0.00004 13 4XY 0.00000 0.00001 0.00001 -0.00002 -0.00001 14 4XZ 0.00002 0.00001 -0.00002 0.00000 -0.00001 15 4YZ -0.00001 0.00000 0.00000 0.00006 0.00006 16 2 H 1S 0.00001 0.00002 0.00003 0.00001 -0.00001 17 2S -0.00009 0.00004 0.00012 -0.00020 -0.00028 18 3 C 1S -0.00001 0.00002 -0.00002 -0.00009 0.00004 19 2S -0.00007 0.00009 -0.00007 -0.00010 0.00006 20 2PX 0.00000 0.00000 0.00002 0.00007 -0.00005 21 2PY 0.00001 0.00001 -0.00005 -0.00001 0.00000 22 2PZ 0.00000 -0.00002 0.00001 0.00003 0.00001 23 3S 0.00083 -0.00083 0.00019 0.00040 0.00110 24 3PX -0.00034 0.00032 -0.00024 0.00002 -0.00054 25 3PY 0.00027 0.00002 0.00025 -0.00018 0.00035 26 3PZ 0.00024 -0.00015 0.00019 -0.00007 0.00056 27 4XX -0.00001 0.00001 -0.00001 -0.00006 0.00003 28 4YY -0.00001 0.00002 -0.00003 -0.00006 0.00005 29 4ZZ -0.00002 0.00004 -0.00003 -0.00007 0.00004 30 4XY -0.00001 -0.00001 -0.00001 0.00002 -0.00001 31 4XZ -0.00001 0.00002 -0.00002 0.00000 0.00001 32 4YZ -0.00001 0.00001 0.00000 -0.00006 0.00006 33 4 H 1S 0.00001 0.00002 0.00003 0.00001 0.00002 34 2S 0.00010 -0.00002 0.00012 -0.00020 0.00028 35 5 C 1S 0.00002 -0.00002 0.00004 -0.00011 0.00022 36 2S 0.00009 -0.00012 0.00012 -0.00041 0.00085 37 2PX -0.00001 -0.00002 -0.00003 0.00010 -0.00008 38 2PY 0.00000 0.00000 0.00006 -0.00008 0.00015 39 2PZ 0.00001 0.00001 0.00003 -0.00003 0.00010 40 3S -0.00083 0.00080 -0.00079 0.00149 -0.00368 41 3PX 0.00005 0.00012 0.00019 -0.00090 0.00076 42 3PY -0.00039 0.00030 -0.00067 0.00037 -0.00137 43 3PZ -0.00009 -0.00022 -0.00037 0.00000 0.00002 44 4XX -0.00001 0.00003 0.00004 -0.00005 0.00013 45 4YY 0.00001 -0.00001 0.00004 -0.00020 0.00028 46 4ZZ 0.00001 -0.00001 0.00003 -0.00013 0.00020 47 4XY 0.00000 0.00002 0.00002 -0.00007 0.00010 48 4XZ 0.00001 -0.00001 0.00003 0.00009 -0.00012 49 4YZ -0.00001 -0.00001 -0.00002 -0.00003 0.00005 50 6 H 1S 0.00000 -0.00001 -0.00002 -0.00006 0.00005 51 2S -0.00008 0.00006 -0.00025 -0.00007 -0.00001 52 7 C 1S -0.00002 0.00000 0.00004 -0.00011 -0.00023 53 2S -0.00015 -0.00003 0.00012 -0.00041 -0.00085 54 2PX -0.00001 -0.00002 -0.00003 0.00010 0.00008 55 2PY 0.00000 0.00000 -0.00006 0.00008 0.00015 56 2PZ 0.00000 0.00001 0.00003 -0.00003 -0.00010 57 3S 0.00115 0.00009 -0.00079 0.00147 0.00369 58 3PX 0.00003 0.00012 0.00019 -0.00090 -0.00076 59 3PY -0.00049 0.00002 0.00067 -0.00036 -0.00137 60 3PZ -0.00007 -0.00023 -0.00037 0.00000 -0.00002 61 4XX 0.00002 0.00001 0.00004 -0.00005 -0.00013 62 4YY -0.00002 -0.00001 0.00004 -0.00020 -0.00028 63 4ZZ -0.00002 0.00000 0.00003 -0.00013 -0.00020 64 4XY -0.00001 -0.00001 -0.00002 0.00007 0.00010 65 4XZ -0.00002 0.00000 0.00003 0.00009 0.00012 66 4YZ 0.00000 0.00001 0.00002 0.00003 0.00005 67 8 H 1S -0.00001 -0.00001 -0.00002 -0.00006 -0.00005 68 2S 0.00010 -0.00001 -0.00025 -0.00007 0.00001 69 9 C 1S 0.00000 -0.00001 -0.00002 -0.00010 -0.00014 70 2S 0.00001 -0.00006 -0.00005 -0.00012 -0.00029 71 2PX -0.00003 0.00001 0.00006 0.00013 0.00015 72 2PY -0.00001 0.00001 0.00004 0.00004 -0.00001 73 2PZ -0.00003 -0.00001 0.00000 0.00020 0.00028 74 3S -0.00023 0.00044 0.00051 -0.00023 0.00029 75 3PX -0.00008 -0.00009 -0.00002 -0.00054 -0.00141 76 3PY 0.00020 0.00001 0.00001 -0.00019 -0.00084 77 3PZ 0.00045 -0.00007 -0.00041 -0.00027 -0.00057 78 4XX 0.00002 -0.00001 -0.00003 -0.00006 -0.00011 79 4YY 0.00000 -0.00001 -0.00002 -0.00010 -0.00010 80 4ZZ -0.00001 -0.00002 0.00002 -0.00011 -0.00016 81 4XY 0.00000 0.00000 -0.00002 -0.00001 0.00005 82 4XZ 0.00003 0.00000 -0.00003 -0.00001 -0.00003 83 4YZ -0.00001 0.00001 -0.00001 -0.00004 0.00003 84 10 H 1S 0.00010 0.00001 -0.00007 -0.00004 -0.00018 85 2S -0.00040 -0.00020 0.00010 -0.00027 -0.00023 86 11 H 1S -0.00003 -0.00001 0.00001 0.00005 0.00013 87 2S -0.00012 0.00001 0.00012 0.00049 0.00083 88 12 C 1S -0.00001 -0.00001 -0.00002 -0.00010 0.00014 89 2S -0.00004 -0.00004 -0.00005 -0.00012 0.00029 90 2PX 0.00003 -0.00001 0.00006 0.00013 -0.00015 91 2PY -0.00001 0.00000 -0.00004 -0.00004 -0.00001 92 2PZ 0.00002 -0.00003 0.00000 0.00020 -0.00027 93 3S 0.00046 0.00019 0.00051 -0.00023 -0.00029 94 3PX 0.00000 -0.00012 -0.00002 -0.00054 0.00141 95 3PY 0.00014 -0.00014 -0.00001 0.00019 -0.00084 96 3PZ -0.00040 0.00023 -0.00041 -0.00027 0.00056 97 4XX -0.00003 0.00001 -0.00003 -0.00006 0.00011 98 4YY -0.00001 -0.00001 -0.00002 -0.00010 0.00010 99 4ZZ 0.00000 -0.00003 0.00002 -0.00011 0.00016 100 4XY 0.00000 0.00000 0.00002 0.00001 0.00005 101 4XZ -0.00002 0.00002 -0.00003 -0.00001 0.00003 102 4YZ -0.00001 0.00000 0.00001 0.00004 0.00003 103 13 H 1S 0.00002 -0.00003 0.00001 0.00005 -0.00013 104 2S 0.00010 -0.00007 0.00012 0.00049 -0.00082 105 14 H 1S -0.00007 0.00007 -0.00007 -0.00004 0.00018 106 2S 0.00018 -0.00041 0.00010 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0.27010 77 3PZ 0.28727 78 4XX 0.00505 79 4YY -0.00217 80 4ZZ -0.00062 81 4XY 0.00716 82 4XZ 0.00968 83 4YZ 0.00762 84 10 H 1S 0.53199 85 2S 0.32146 86 11 H 1S 0.52953 87 2S 0.32410 88 12 C 1S 1.99220 89 2S 0.68132 90 2PX 0.72499 91 2PY 0.68460 92 2PZ 0.69614 93 3S 0.58935 94 3PX 0.33283 95 3PY 0.27009 96 3PZ 0.28728 97 4XX 0.00505 98 4YY -0.00217 99 4ZZ -0.00062 100 4XY 0.00716 101 4XZ 0.00969 102 4YZ 0.00762 103 13 H 1S 0.52953 104 2S 0.32409 105 14 H 1S 0.53199 106 2S 0.32148 107 15 C 1S 1.99219 108 2S 0.70394 109 2PX 0.59317 110 2PY 0.75708 111 2PZ 0.65431 112 3S 0.49498 113 3PX 0.25386 114 3PY 0.17399 115 3PZ 0.26763 116 4XX -0.00743 117 4YY 0.00526 118 4ZZ -0.00003 119 4XY 0.01112 120 4XZ 0.01091 121 4YZ 0.01425 122 16 H 1S 0.52970 123 2S 0.30213 124 17 C 1S 1.99219 125 2S 0.70394 126 2PX 0.59316 127 2PY 0.75710 128 2PZ 0.65429 129 3S 0.49498 130 3PX 0.25385 131 3PY 0.17400 132 3PZ 0.26763 133 4XX -0.00742 134 4YY 0.00527 135 4ZZ -0.00003 136 4XY 0.01112 137 4XZ 0.01091 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 0.93697 144 2PY 0.96358 145 2PZ 1.01234 146 3S 1.00625 147 3PX 0.52122 148 3PY 0.55961 149 3PZ 0.56877 150 4XX 0.00128 151 4YY -0.00122 152 4ZZ -0.00484 153 4XY 0.00765 154 4XZ 0.00371 155 4YZ 0.00696 156 20 O 1S 1.99234 157 2S 0.89932 158 2PX 0.93698 159 2PY 0.96356 160 2PZ 1.01236 161 3S 1.00625 162 3PX 0.52122 163 3PY 0.55959 164 3PZ 0.56879 165 4XX 0.00128 166 4YY -0.00122 167 4ZZ -0.00484 168 4XY 0.00765 169 4XZ 0.00371 170 4YZ 0.00696 171 21 C 1S 1.99193 172 2S 0.70992 173 2PX 0.73003 174 2PY 0.53059 175 2PZ 0.72492 176 3S 0.45533 177 3PX 0.24766 178 3PY 0.09849 179 3PZ 0.23699 180 4XX 0.01406 181 4YY 0.00335 182 4ZZ 0.01373 183 4XY 0.01768 184 4XZ 0.00681 185 4YZ 0.01937 186 22 H 1S 0.54161 187 2S 0.31784 188 23 H 1S 0.54013 189 2S 0.30933 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.906199 0.367130 0.509927 -0.051750 -0.043944 0.007379 2 H 0.367130 0.624219 -0.051752 -0.007408 0.006077 -0.000145 3 C 0.509927 -0.051752 4.906263 0.367131 0.553404 -0.042416 4 H -0.051750 -0.007408 0.367131 0.624219 -0.052128 -0.007994 5 C -0.043944 0.006077 0.553404 -0.052128 4.999287 0.361914 6 H 0.007379 -0.000145 -0.042416 -0.007994 0.361914 0.613631 7 C 0.553435 -0.052126 -0.043943 0.006077 -0.022711 0.000137 8 H -0.042415 -0.007995 0.007379 -0.000145 0.000137 -0.000004 9 C -0.023519 0.005698 -0.031232 -0.000156 -0.033020 0.005215 10 H 0.003492 -0.000199 0.001074 0.000017 0.001388 -0.000156 11 H -0.005860 -0.000050 0.001687 -0.000001 0.002385 -0.000112 12 C -0.031229 -0.000156 -0.023518 0.005698 0.374474 -0.051199 13 H 0.001689 -0.000001 -0.005866 -0.000050 -0.039438 -0.000655 14 H 0.001073 0.000017 0.003494 -0.000199 -0.033811 -0.000667 15 C -0.016885 0.000631 -0.022839 -0.000074 -0.006324 0.001100 16 H -0.004214 0.000298 0.002107 0.000020 0.001041 -0.000034 17 C -0.022831 -0.000074 -0.016903 0.000631 0.109665 -0.008905 18 H 0.002106 0.000020 -0.004215 0.000298 -0.018630 -0.000381 19 O 0.000580 -0.000014 0.000474 0.000001 -0.000389 -0.000011 20 O 0.000474 0.000001 0.000580 -0.000014 -0.010799 0.000524 21 C -0.000126 0.000000 -0.000126 0.000000 0.000260 -0.000038 22 H -0.000062 0.000000 -0.000062 0.000000 0.000715 0.000009 23 H 0.000006 0.000000 0.000006 0.000000 -0.000074 0.000000 7 8 9 10 11 12 1 C 0.553435 -0.042415 -0.023519 0.003492 -0.005860 -0.031229 2 H -0.052126 -0.007995 0.005698 -0.000199 -0.000050 -0.000156 3 C -0.043943 0.007379 -0.031232 0.001074 0.001687 -0.023518 4 H 0.006077 -0.000145 -0.000156 0.000017 -0.000001 0.005698 5 C -0.022711 0.000137 -0.033020 0.001388 0.002385 0.374474 6 H 0.000137 -0.000004 0.005215 -0.000156 -0.000112 -0.051199 7 C 4.999248 0.361913 0.374478 -0.033821 -0.039430 -0.033027 8 H 0.361913 0.613634 -0.051200 -0.000665 -0.000657 0.005215 9 C 0.374478 -0.051200 5.060599 0.352741 0.375818 0.333679 10 H -0.033821 -0.000665 0.352741 0.605953 -0.042570 -0.027675 11 H -0.039430 -0.000657 0.375818 -0.042570 0.602096 -0.034061 12 C -0.033027 0.005215 0.333679 -0.027675 -0.034061 5.060580 13 H 0.002383 -0.000112 -0.034060 0.004406 -0.012447 0.375820 14 H 0.001390 -0.000156 -0.027677 -0.012412 0.004404 0.352751 15 C 0.109649 -0.008900 -0.004115 -0.010514 0.002064 -0.014423 16 H -0.018622 -0.000379 0.000460 0.000522 -0.000059 0.000286 17 C -0.006325 0.001099 -0.014419 0.000553 0.000341 -0.004126 18 H 0.001041 -0.000034 0.000286 -0.000050 0.000003 0.000462 19 O -0.010794 0.000523 -0.004501 0.013085 0.000029 0.000321 20 O -0.000388 -0.000011 0.000320 0.000124 -0.000028 -0.004493 21 C 0.000260 -0.000038 -0.000449 -0.000292 -0.000014 -0.000448 22 H 0.000714 0.000009 0.000523 -0.001805 0.000088 0.000521 23 H -0.000074 0.000000 0.000065 0.000259 -0.000002 0.000066 13 14 15 16 17 18 1 C 0.001689 0.001073 -0.016885 -0.004214 -0.022831 0.002106 2 H -0.000001 0.000017 0.000631 0.000298 -0.000074 0.000020 3 C -0.005866 0.003494 -0.022839 0.002107 -0.016903 -0.004215 4 H -0.000050 -0.000199 -0.000074 0.000020 0.000631 0.000298 5 C -0.039438 -0.033811 -0.006324 0.001041 0.109665 -0.018630 6 H -0.000655 -0.000667 0.001100 -0.000034 -0.008905 -0.000381 7 C 0.002383 0.001390 0.109649 -0.018622 -0.006325 0.001041 8 H -0.000112 -0.000156 -0.008900 -0.000379 0.001099 -0.000034 9 C -0.034060 -0.027677 -0.004115 0.000460 -0.014419 0.000286 10 H 0.004406 -0.012412 -0.010514 0.000522 0.000553 -0.000050 11 H -0.012447 0.004404 0.002064 -0.000059 0.000341 0.000003 12 C 0.375820 0.352751 -0.014423 0.000286 -0.004126 0.000462 13 H 0.602093 -0.042567 0.000341 0.000003 0.002065 -0.000059 14 H -0.042567 0.605941 0.000554 -0.000050 -0.010501 0.000522 15 C 0.000341 0.000554 4.923717 0.381031 0.490223 -0.042178 16 H 0.000003 -0.000050 0.381031 0.540691 -0.042178 -0.000192 17 C 0.002065 -0.010501 0.490223 -0.042178 4.923714 0.381033 18 H -0.000059 0.000522 -0.042178 -0.000192 0.381033 0.540700 19 O -0.000028 0.000123 0.230651 -0.036732 -0.039178 0.002500 20 O 0.000029 0.013072 -0.039176 0.002500 0.230647 -0.036732 21 C -0.000014 -0.000291 -0.058175 0.005649 -0.058176 0.005649 22 H 0.000088 -0.001802 0.004888 -0.000394 0.004888 -0.000394 23 H -0.000002 0.000259 0.003983 0.000081 0.003982 0.000081 19 20 21 22 23 1 C 0.000580 0.000474 -0.000126 -0.000062 0.000006 2 H -0.000014 0.000001 0.000000 0.000000 0.000000 3 C 0.000474 0.000580 -0.000126 -0.000062 0.000006 4 H 0.000001 -0.000014 0.000000 0.000000 0.000000 5 C -0.000389 -0.010799 0.000260 0.000715 -0.000074 6 H -0.000011 0.000524 -0.000038 0.000009 0.000000 7 C -0.010794 -0.000388 0.000260 0.000714 -0.000074 8 H 0.000523 -0.000011 -0.000038 0.000009 0.000000 9 C -0.004501 0.000320 -0.000449 0.000523 0.000065 10 H 0.013085 0.000124 -0.000292 -0.001805 0.000259 11 H 0.000029 -0.000028 -0.000014 0.000088 -0.000002 12 C 0.000321 -0.004493 -0.000448 0.000521 0.000066 13 H -0.000028 0.000029 -0.000014 0.000088 -0.000002 14 H 0.000123 0.013072 -0.000291 -0.001802 0.000259 15 C 0.230651 -0.039176 -0.058175 0.004888 0.003983 16 H -0.036732 0.002500 0.005649 -0.000394 0.000081 17 C -0.039178 0.230647 -0.058176 0.004888 0.003982 18 H 0.002500 -0.036732 0.005649 -0.000394 0.000081 19 O 8.190559 -0.042486 0.255653 -0.050947 -0.035469 20 O -0.042486 8.190572 0.255657 -0.050948 -0.035470 21 C 0.255653 0.255657 4.669068 0.360620 0.366228 22 H -0.050947 -0.050948 0.360620 0.665549 -0.072752 23 H -0.035469 -0.035470 0.366228 -0.072752 0.618292 Mulliken charges: 1 1 C -0.110654 2 H 0.115828 3 C -0.110652 4 H 0.115826 5 C -0.149477 6 H 0.122808 7 C -0.149465 8 H 0.122802 9 C -0.285534 10 H 0.146545 11 H 0.146375 12 C -0.285517 13 H 0.146382 14 H 0.146532 15 C 0.074773 16 H 0.168164 17 C 0.074772 18 H 0.168165 19 O -0.473951 20 O -0.473953 21 C 0.199144 22 H 0.140552 23 H 0.150536 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005173 3 C 0.005174 5 C -0.026669 7 C -0.026663 9 C 0.007386 12 C 0.007397 15 C 0.242937 17 C 0.242937 19 O -0.473951 20 O -0.473953 21 C 0.490232 Electronic spatial extent (au): = 1462.8689 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2910 Y= -0.0001 Z= -0.2504 Tot= 0.3839 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0621 YY= -66.2573 ZZ= -61.0979 XY= 0.0000 XZ= -2.5924 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5896 YY= -1.7849 ZZ= 3.3745 XY= 0.0000 XZ= -2.5924 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3311 YYY= -0.0012 ZZZ= -4.5901 XYY= 4.5857 XXY= 0.0012 XXZ= 2.3237 XZZ= -4.2927 YZZ= 0.0003 YYZ= -4.6298 XYZ= -0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3360 YYYY= -454.0202 ZZZZ= -400.8117 XXXY= -0.0008 XXXZ= -25.2465 YYYX= 0.0020 YYYZ= 0.0010 ZZZX= 1.4226 ZZZY= -0.0018 XXYY= -270.3041 XXZZ= -230.4585 YYZZ= -137.0172 XXYZ= 0.0018 YYXZ= -2.4753 ZZXY= 0.0008 N-N= 6.505344493424D+02 E-N=-2.466037409545D+03 KE= 4.958567446242D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176836 29.026218 2 O -19.176831 29.026285 3 O -10.292295 15.888379 4 O -10.238598 15.880970 5 O -10.238017 15.892084 6 O -10.186436 15.890007 7 O -10.186414 15.884507 8 O -10.180370 15.882765 9 O -10.180194 15.889177 10 O -10.169364 15.876087 11 O -10.168862 15.885789 12 O -1.107171 2.296507 13 O -1.013195 2.785728 14 O -0.829084 1.400528 15 O -0.765909 1.721685 16 O -0.733696 1.473754 17 O -0.728678 1.513930 18 O -0.643757 1.895237 19 O -0.614530 1.756540 20 O -0.603989 1.457202 21 O -0.584676 1.408521 22 O -0.532375 1.336079 23 O -0.511541 1.178828 24 O -0.494177 0.996029 25 O -0.470196 1.352491 26 O -0.446712 1.573916 27 O -0.443553 1.142984 28 O -0.441044 1.573798 29 O -0.405580 1.357446 30 O -0.397903 1.212974 31 O -0.389635 1.719122 32 O -0.384147 1.292308 33 O -0.373291 1.575165 34 O -0.355257 2.366541 35 O -0.348819 1.413671 36 O -0.328580 1.796947 37 O -0.319425 1.470140 38 O -0.317079 1.391307 39 O -0.286259 1.368461 40 O -0.198006 1.279521 41 O -0.185597 1.798743 42 V -0.006986 1.479528 43 V 0.010188 1.673712 44 V 0.083786 0.940074 45 V 0.112325 0.984503 46 V 0.119133 1.770333 47 V 0.122467 1.842699 48 V 0.123157 0.999988 49 V 0.135170 1.073437 50 V 0.144244 1.535419 51 V 0.145257 1.041201 52 V 0.163943 1.653370 53 V 0.171442 1.388377 54 V 0.177647 1.367803 55 V 0.192701 1.270981 56 V 0.197772 2.353375 57 V 0.203001 1.219661 58 V 0.228885 1.314393 59 V 0.236117 1.143580 60 V 0.242721 1.412655 61 V 0.249115 1.439824 62 V 0.304389 1.683473 63 V 0.313625 1.479592 64 V 0.326617 1.752292 65 V 0.370134 2.525648 66 V 0.432158 1.929584 67 V 0.473980 1.814295 68 V 0.477972 1.842657 69 V 0.491401 1.616037 70 V 0.508306 2.036373 71 V 0.523167 2.095532 72 V 0.546532 2.522569 73 V 0.547872 1.755758 74 V 0.548668 2.108116 75 V 0.568906 2.371572 76 V 0.579344 2.171913 77 V 0.607434 2.323824 78 V 0.613354 1.950980 79 V 0.618226 1.942449 80 V 0.636306 2.358905 81 V 0.663090 2.521670 82 V 0.678634 2.532039 83 V 0.712831 2.399498 84 V 0.722927 2.418491 85 V 0.740942 2.512550 86 V 0.751900 2.579574 87 V 0.775363 2.174616 88 V 0.795747 2.393704 89 V 0.798772 2.614822 90 V 0.810708 2.533015 91 V 0.828473 2.500809 92 V 0.842107 2.285801 93 V 0.854432 2.766060 94 V 0.864505 2.706408 95 V 0.880606 2.597073 96 V 0.884449 2.489243 97 V 0.885198 2.710962 98 V 0.887090 2.868312 99 V 0.898056 2.577242 100 V 0.913853 2.700561 101 V 0.937166 2.656042 102 V 0.940303 2.589409 103 V 0.951235 2.714932 104 V 1.007936 2.256277 105 V 1.014391 2.336341 106 V 1.022950 2.836207 107 V 1.027248 2.464894 108 V 1.092087 3.076121 109 V 1.099204 2.654215 110 V 1.114141 2.823550 111 V 1.149205 2.616007 112 V 1.151871 2.999898 113 V 1.189462 2.470870 114 V 1.204053 2.548154 115 V 1.251270 2.394759 116 V 1.264388 2.522641 117 V 1.367263 2.620162 118 V 1.370458 2.851762 119 V 1.398333 2.557555 120 V 1.427043 2.655152 121 V 1.432162 2.569739 122 V 1.438597 2.643836 123 V 1.475738 2.604533 124 V 1.492042 2.727373 125 V 1.526426 2.731802 126 V 1.585295 2.729114 127 V 1.639988 2.848135 128 V 1.661092 2.867845 129 V 1.720443 2.847324 130 V 1.723417 2.956465 131 V 1.758449 2.890034 132 V 1.770891 3.084048 133 V 1.794190 3.089684 134 V 1.860007 3.080341 135 V 1.877782 3.223054 136 V 1.885342 3.369066 137 V 1.908421 3.243947 138 V 1.935618 3.247704 139 V 1.958247 3.419424 140 V 1.976521 3.549608 141 V 1.978381 3.698968 142 V 1.981015 3.552109 143 V 2.000536 3.502424 144 V 2.019367 3.666472 145 V 2.041606 3.521303 146 V 2.088899 3.490912 147 V 2.120237 3.689760 148 V 2.140825 3.517941 149 V 2.160194 3.640561 150 V 2.230127 3.505995 151 V 2.254876 3.549649 152 V 2.262026 3.557635 153 V 2.279910 3.600188 154 V 2.291933 3.680225 155 V 2.309611 3.817487 156 V 2.318550 3.601918 157 V 2.371170 3.779159 158 V 2.401508 3.844967 159 V 2.434358 3.875084 160 V 2.448089 3.771410 161 V 2.451442 3.854178 162 V 2.484078 3.927509 163 V 2.522249 3.909242 164 V 2.545380 4.007351 165 V 2.598900 4.362540 166 V 2.627405 4.427869 167 V 2.645180 4.262200 168 V 2.675687 4.223221 169 V 2.692959 4.304454 170 V 2.694419 4.369062 171 V 2.736158 4.291617 172 V 2.765921 4.303037 173 V 2.803897 4.577672 174 V 2.866864 4.485888 175 V 2.879952 4.651922 176 V 2.944565 4.768119 177 V 3.105762 4.916558 178 V 3.131190 4.838728 179 V 4.006226 10.862474 180 V 4.105775 10.794562 181 V 4.127666 10.147715 182 V 4.252022 10.394616 183 V 4.268090 10.250232 184 V 4.362067 10.479357 185 V 4.370178 10.258843 186 V 4.448582 10.340593 187 V 4.489349 10.367748 188 V 4.649654 10.705343 189 V 4.874518 11.552610 Total kinetic energy from orbitals= 4.958567446242D+02 1|1| IMPERIAL COLLEGE-CHWS-271|FTS|RB3LYP|6-31G(d)|C9H12O2|JH6215|15-D ec-2017|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity integral=grid=ultrafine pop=full gfprint||Title Card Required||0, 1|C,-1.0504749972,0.4187251036,0.0455691087|H,-0.4848697019,0.95927700 77,-0.7109284478|C,-1.0504988464,-0.989029542,0.0454777829|H,-0.484935 6775,-1.5295014393,-0.7111091179|C,-1.9928170585,-1.6497041976,0.81891 60096|H,-2.0951035462,-2.7298688028,0.7248138094|C,-1.9927787921,1.079 3514648,0.8190743741|H,-2.0950261113,2.1595279829,0.7250579579|C,-2.43 96627569,0.4938520686,2.1431110676|H,-3.4226902931,0.8982005136,2.4084 050679|H,-1.7504514724,0.8567377204,2.918258039|C,-2.4394940791,-1.064 3261457,2.1430794999|H,-1.7499403315,-1.4270837011,2.9179837001|H,-3.4 223528504,-1.4688817585,2.40869258|C,-3.908767341,0.4093690833,-0.2956 670912|H,-3.6288715033,1.0594290591,-1.1078203066|C,-3.9086840353,-0.9 798517436,-0.2957091028|H,-3.6287438236,-1.6297991061,-1.1079358394|O, -4.992131601,0.8625798845,0.4533878817|O,-4.9919856441,-1.4332592186,0 .4533213996|C,-5.6003525495,-0.2854008772,1.0375304989|H,-5.4327464884 ,-0.285424416,2.1233388578|H,-6.6771195896,-0.28546199,0.8226572707||V ersion=EM64W-G09RevD.01|State=1-A|HF=-500.488669|RMSD=3.988e-009|RMSF= 2.031e-006|Dipole=-0.1110968,-0.000014,-0.1023123|Quadrupole=-1.047281 1,-1.3270298,2.3743109,0.0003082,-2.0477721,-0.0002001|PG=C01 [X(C9H12 O2)]||@ "A LITTLE BIT GOES A LONG WAY" R.S. MULLIKEN AS QUOTED BY K. RUEDENBERG Job cpu time: 0 days 0 hours 22 minutes 45.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 15:16:02 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise2\exo_TS_ICR_frame21_B3L.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.0504749972,0.4187251036,0.0455691087 H,0,-0.4848697019,0.9592770077,-0.7109284478 C,0,-1.0504988464,-0.989029542,0.0454777829 H,0,-0.4849356775,-1.5295014393,-0.7111091179 C,0,-1.9928170585,-1.6497041976,0.8189160096 H,0,-2.0951035462,-2.7298688028,0.7248138094 C,0,-1.9927787921,1.0793514648,0.8190743741 H,0,-2.0950261113,2.1595279829,0.7250579579 C,0,-2.4396627569,0.4938520686,2.1431110676 H,0,-3.4226902931,0.8982005136,2.4084050679 H,0,-1.7504514724,0.8567377204,2.918258039 C,0,-2.4394940791,-1.0643261457,2.1430794999 H,0,-1.7499403315,-1.4270837011,2.9179837001 H,0,-3.4223528504,-1.4688817585,2.40869258 C,0,-3.908767341,0.4093690833,-0.2956670912 H,0,-3.6288715033,1.0594290591,-1.1078203066 C,0,-3.9086840353,-0.9798517436,-0.2957091028 H,0,-3.6287438236,-1.6297991061,-1.1079358394 O,0,-4.992131601,0.8625798845,0.4533878817 O,0,-4.9919856441,-1.4332592186,0.4533213996 C,0,-5.6003525495,-0.2854008772,1.0375304989 H,0,-5.4327464884,-0.285424416,2.1233388578 H,0,-6.6771195896,-0.28546199,0.8226572707 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0883 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4078 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3866 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0883 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.3866 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0891 calculate D2E/DX2 analytically ! ! R7 R(5,12) 1.5151 calculate D2E/DX2 analytically ! ! R8 R(5,17) 2.3155 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0891 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.5151 calculate D2E/DX2 analytically ! ! R11 R(7,15) 2.3157 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0955 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0989 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5582 calculate D2E/DX2 analytically ! ! R15 R(10,22) 2.35 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.0989 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.0955 calculate D2E/DX2 analytically ! ! R18 R(14,22) 2.3503 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(15,19) 1.3929 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.0773 calculate D2E/DX2 analytically ! ! R23 R(17,20) 1.3929 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.4244 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.4244 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.0987 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.098 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.7791 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.2855 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 118.4544 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.7791 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.4535 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 120.2862 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 119.2227 calculate D2E/DX2 analytically ! ! A8 A(3,5,12) 120.2488 calculate D2E/DX2 analytically ! ! A9 A(3,5,17) 98.9719 calculate D2E/DX2 analytically ! ! A10 A(6,5,12) 115.5326 calculate D2E/DX2 analytically ! ! A11 A(6,5,17) 99.6494 calculate D2E/DX2 analytically ! ! A12 A(12,5,17) 93.7271 calculate D2E/DX2 analytically ! ! A13 A(1,7,8) 119.2216 calculate D2E/DX2 analytically ! ! A14 A(1,7,9) 120.2528 calculate D2E/DX2 analytically ! ! A15 A(1,7,15) 98.9687 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 115.533 calculate D2E/DX2 analytically ! ! A17 A(8,7,15) 99.6554 calculate D2E/DX2 analytically ! ! A18 A(9,7,15) 93.7171 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 109.4902 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 107.6877 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 112.7299 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.6688 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 111.6654 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.2795 calculate D2E/DX2 analytically ! ! A25 A(9,10,22) 123.5195 calculate D2E/DX2 analytically ! ! A26 A(5,12,9) 112.7311 calculate D2E/DX2 analytically ! ! A27 A(5,12,13) 107.6835 calculate D2E/DX2 analytically ! ! A28 A(5,12,14) 109.4939 calculate D2E/DX2 analytically ! ! A29 A(9,12,13) 109.2789 calculate D2E/DX2 analytically ! ! A30 A(9,12,14) 111.6644 calculate D2E/DX2 analytically ! ! A31 A(13,12,14) 105.6694 calculate D2E/DX2 analytically ! ! A32 A(12,14,22) 123.5061 calculate D2E/DX2 analytically ! ! A33 A(7,15,16) 88.4733 calculate D2E/DX2 analytically ! ! A34 A(7,15,17) 106.8151 calculate D2E/DX2 analytically ! ! A35 A(7,15,19) 106.8887 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 127.1134 calculate D2E/DX2 analytically ! ! A37 A(16,15,19) 114.278 calculate D2E/DX2 analytically ! ! A38 A(17,15,19) 108.992 calculate D2E/DX2 analytically ! ! A39 A(5,17,15) 106.8174 calculate D2E/DX2 analytically ! ! A40 A(5,17,18) 88.4754 calculate D2E/DX2 analytically ! ! A41 A(5,17,20) 106.8863 calculate D2E/DX2 analytically ! ! A42 A(15,17,18) 127.1114 calculate D2E/DX2 analytically ! ! A43 A(15,17,20) 108.9929 calculate D2E/DX2 analytically ! ! A44 A(18,17,20) 114.2775 calculate D2E/DX2 analytically ! ! A45 A(15,19,21) 106.8826 calculate D2E/DX2 analytically ! ! A46 A(17,20,21) 106.8822 calculate D2E/DX2 analytically ! ! A47 A(19,21,20) 107.3906 calculate D2E/DX2 analytically ! ! A48 A(19,21,22) 109.8869 calculate D2E/DX2 analytically ! ! A49 A(19,21,23) 109.7872 calculate D2E/DX2 analytically ! ! A50 A(20,21,22) 109.8868 calculate D2E/DX2 analytically ! ! A51 A(20,21,23) 109.7874 calculate D2E/DX2 analytically ! ! A52 A(22,21,23) 110.0603 calculate D2E/DX2 analytically ! ! A53 A(10,22,14) 60.4778 calculate D2E/DX2 analytically ! ! A54 A(10,22,21) 104.4987 calculate D2E/DX2 analytically ! ! A55 A(14,22,21) 104.507 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.0019 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -166.1628 calculate D2E/DX2 analytically ! ! D3 D(7,1,3,4) 166.1601 calculate D2E/DX2 analytically ! ! D4 D(7,1,3,5) -0.0009 calculate D2E/DX2 analytically ! ! D5 D(2,1,7,8) -5.586 calculate D2E/DX2 analytically ! ! D6 D(2,1,7,9) -159.4828 calculate D2E/DX2 analytically ! ! D7 D(2,1,7,15) 100.8439 calculate D2E/DX2 analytically ! ! D8 D(3,1,7,8) -171.6756 calculate D2E/DX2 analytically ! ! D9 D(3,1,7,9) 34.4276 calculate D2E/DX2 analytically ! ! D10 D(3,1,7,15) -65.2457 calculate D2E/DX2 analytically ! ! D11 D(1,3,5,6) 171.6779 calculate D2E/DX2 analytically ! ! D12 D(1,3,5,12) -34.4333 calculate D2E/DX2 analytically ! ! D13 D(1,3,5,17) 65.2529 calculate D2E/DX2 analytically ! ! D14 D(4,3,5,6) 5.5894 calculate D2E/DX2 analytically ! ! D15 D(4,3,5,12) 159.4781 calculate D2E/DX2 analytically ! ! D16 D(4,3,5,17) -100.8357 calculate D2E/DX2 analytically ! ! D17 D(3,5,12,9) 32.6245 calculate D2E/DX2 analytically ! ! D18 D(3,5,12,13) -87.9924 calculate D2E/DX2 analytically ! ! D19 D(3,5,12,14) 157.5775 calculate D2E/DX2 analytically ! ! D20 D(6,5,12,9) -172.5688 calculate D2E/DX2 analytically ! ! D21 D(6,5,12,13) 66.8144 calculate D2E/DX2 analytically ! ! D22 D(6,5,12,14) -47.6157 calculate D2E/DX2 analytically ! ! D23 D(17,5,12,9) -70.02 calculate D2E/DX2 analytically ! ! D24 D(17,5,12,13) 169.3632 calculate D2E/DX2 analytically ! ! D25 D(17,5,12,14) 54.9331 calculate D2E/DX2 analytically ! ! D26 D(3,5,17,15) -56.5243 calculate D2E/DX2 analytically ! ! D27 D(3,5,17,18) 71.9749 calculate D2E/DX2 analytically ! ! D28 D(3,5,17,20) -173.0797 calculate D2E/DX2 analytically ! ! D29 D(6,5,17,15) -178.4075 calculate D2E/DX2 analytically ! ! D30 D(6,5,17,18) -49.9083 calculate D2E/DX2 analytically ! ! D31 D(6,5,17,20) 65.0371 calculate D2E/DX2 analytically ! ! D32 D(12,5,17,15) 64.8993 calculate D2E/DX2 analytically ! ! D33 D(12,5,17,18) -166.6015 calculate D2E/DX2 analytically ! ! D34 D(12,5,17,20) -51.6561 calculate D2E/DX2 analytically ! ! D35 D(1,7,9,10) -157.5526 calculate D2E/DX2 analytically ! ! D36 D(1,7,9,11) 88.0177 calculate D2E/DX2 analytically ! ! D37 D(1,7,9,12) -32.6019 calculate D2E/DX2 analytically ! ! D38 D(8,7,9,10) 47.6333 calculate D2E/DX2 analytically ! ! D39 D(8,7,9,11) -66.7964 calculate D2E/DX2 analytically ! ! D40 D(8,7,9,12) 172.5839 calculate D2E/DX2 analytically ! ! D41 D(15,7,9,10) -54.9172 calculate D2E/DX2 analytically ! ! D42 D(15,7,9,11) -169.3469 calculate D2E/DX2 analytically ! ! D43 D(15,7,9,12) 70.0334 calculate D2E/DX2 analytically ! ! D44 D(1,7,15,16) -71.9791 calculate D2E/DX2 analytically ! ! D45 D(1,7,15,17) 56.5209 calculate D2E/DX2 analytically ! ! D46 D(1,7,15,19) 173.0754 calculate D2E/DX2 analytically ! ! D47 D(8,7,15,16) 49.9038 calculate D2E/DX2 analytically ! ! D48 D(8,7,15,17) 178.4038 calculate D2E/DX2 analytically ! ! D49 D(8,7,15,19) -65.0418 calculate D2E/DX2 analytically ! ! D50 D(9,7,15,16) 166.596 calculate D2E/DX2 analytically ! ! D51 D(9,7,15,17) -64.904 calculate D2E/DX2 analytically ! ! D52 D(9,7,15,19) 51.6505 calculate D2E/DX2 analytically ! ! D53 D(7,9,10,22) 101.4984 calculate D2E/DX2 analytically ! ! D54 D(11,9,10,22) -142.7793 calculate D2E/DX2 analytically ! ! D55 D(12,9,10,22) -24.0667 calculate D2E/DX2 analytically ! ! D56 D(7,9,12,5) -0.0143 calculate D2E/DX2 analytically ! ! D57 D(7,9,12,13) 119.6847 calculate D2E/DX2 analytically ! ! D58 D(7,9,12,14) -123.7752 calculate D2E/DX2 analytically ! ! D59 D(10,9,12,5) 123.7414 calculate D2E/DX2 analytically ! ! D60 D(10,9,12,13) -116.5595 calculate D2E/DX2 analytically ! ! D61 D(10,9,12,14) -0.0194 calculate D2E/DX2 analytically ! ! D62 D(11,9,12,5) -119.7183 calculate D2E/DX2 analytically ! ! D63 D(11,9,12,13) -0.0193 calculate D2E/DX2 analytically ! ! D64 D(11,9,12,14) 116.5209 calculate D2E/DX2 analytically ! ! D65 D(9,10,22,14) 26.0282 calculate D2E/DX2 analytically ! ! D66 D(9,10,22,21) -72.6512 calculate D2E/DX2 analytically ! ! D67 D(5,12,14,22) -101.4772 calculate D2E/DX2 analytically ! ! D68 D(9,12,14,22) 24.0915 calculate D2E/DX2 analytically ! ! D69 D(13,12,14,22) 142.8032 calculate D2E/DX2 analytically ! ! D70 D(12,14,22,10) -26.0386 calculate D2E/DX2 analytically ! ! D71 D(12,14,22,21) 72.6269 calculate D2E/DX2 analytically ! ! D72 D(7,15,17,5) 0.0009 calculate D2E/DX2 analytically ! ! D73 D(7,15,17,18) -101.1754 calculate D2E/DX2 analytically ! ! D74 D(7,15,17,20) 115.1486 calculate D2E/DX2 analytically ! ! D75 D(16,15,17,5) 101.1735 calculate D2E/DX2 analytically ! ! D76 D(16,15,17,18) -0.0029 calculate D2E/DX2 analytically ! ! D77 D(16,15,17,20) -143.6788 calculate D2E/DX2 analytically ! ! D78 D(19,15,17,5) -115.148 calculate D2E/DX2 analytically ! ! D79 D(19,15,17,18) 143.6756 calculate D2E/DX2 analytically ! ! D80 D(19,15,17,20) -0.0003 calculate D2E/DX2 analytically ! ! D81 D(7,15,19,21) -109.4359 calculate D2E/DX2 analytically ! ! D82 D(16,15,19,21) 154.4564 calculate D2E/DX2 analytically ! ! D83 D(17,15,19,21) 5.6655 calculate D2E/DX2 analytically ! ! D84 D(5,17,20,21) 109.4382 calculate D2E/DX2 analytically ! ! D85 D(15,17,20,21) -5.6651 calculate D2E/DX2 analytically ! ! D86 D(18,17,20,21) -154.453 calculate D2E/DX2 analytically ! ! D87 D(15,19,21,20) -9.0708 calculate D2E/DX2 analytically ! ! D88 D(15,19,21,22) 110.4249 calculate D2E/DX2 analytically ! ! D89 D(15,19,21,23) -128.3908 calculate D2E/DX2 analytically ! ! D90 D(17,20,21,19) 9.0706 calculate D2E/DX2 analytically ! ! D91 D(17,20,21,22) -110.4253 calculate D2E/DX2 analytically ! ! D92 D(17,20,21,23) 128.3904 calculate D2E/DX2 analytically ! ! D93 D(19,21,22,10) -27.6353 calculate D2E/DX2 analytically ! ! D94 D(19,21,22,14) -90.3242 calculate D2E/DX2 analytically ! ! D95 D(20,21,22,10) 90.3242 calculate D2E/DX2 analytically ! ! D96 D(20,21,22,14) 27.6353 calculate D2E/DX2 analytically ! ! D97 D(23,21,22,10) -148.6554 calculate D2E/DX2 analytically ! ! D98 D(23,21,22,14) 148.6557 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 -1.050475 0.418725 0.045569 2 1 0 -0.484870 0.959277 -0.710928 3 6 0 -1.050499 -0.989030 0.045478 4 1 0 -0.484936 -1.529501 -0.711109 5 6 0 -1.992817 -1.649704 0.818916 6 1 0 -2.095104 -2.729869 0.724814 7 6 0 -1.992779 1.079351 0.819074 8 1 0 -2.095026 2.159528 0.725058 9 6 0 -2.439663 0.493852 2.143111 10 1 0 -3.422690 0.898201 2.408405 11 1 0 -1.750451 0.856738 2.918258 12 6 0 -2.439494 -1.064326 2.143079 13 1 0 -1.749940 -1.427084 2.917984 14 1 0 -3.422353 -1.468882 2.408693 15 6 0 -3.908767 0.409369 -0.295667 16 1 0 -3.628872 1.059429 -1.107820 17 6 0 -3.908684 -0.979852 -0.295709 18 1 0 -3.628744 -1.629799 -1.107936 19 8 0 -4.992132 0.862580 0.453388 20 8 0 -4.991986 -1.433259 0.453321 21 6 0 -5.600353 -0.285401 1.037530 22 1 0 -5.432746 -0.285424 2.123339 23 1 0 -6.677120 -0.285462 0.822657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088299 0.000000 3 C 1.407755 2.165176 0.000000 4 H 2.165175 2.488778 1.088299 0.000000 5 C 2.400932 3.379514 1.386601 2.151542 0.000000 6 H 3.386187 4.273641 2.140845 2.468886 1.089070 7 C 1.386605 2.151538 2.400946 3.379522 2.729056 8 H 2.140838 2.468859 3.386190 4.273629 3.811759 9 C 2.516976 3.490470 2.920407 4.007679 2.558905 10 H 3.382351 4.285413 3.843482 4.924988 3.326083 11 H 2.989007 3.844894 3.485636 4.524154 3.278449 12 C 2.920336 4.007604 2.516925 3.490427 1.515123 13 H 3.485259 4.523729 2.988712 3.844612 2.124767 14 H 3.843594 4.925119 3.382415 4.285470 2.145614 15 C 2.878605 3.492551 3.200250 3.956568 3.025383 16 H 2.896366 3.170536 3.489167 4.091977 3.705184 17 C 3.200289 3.956657 2.878492 3.492381 2.315521 18 H 3.489197 4.092050 2.896255 3.170341 2.527728 19 O 3.987478 4.656221 4.373936 5.233825 3.929513 20 O 4.373970 5.233909 3.987354 4.656035 3.029112 21 C 4.709689 5.547477 4.709610 5.547343 3.863085 22 H 4.900740 5.836423 4.900680 5.836322 3.923760 23 H 5.723537 6.499632 5.723450 6.499478 4.878920 6 7 8 9 10 6 H 0.000000 7 C 3.811760 0.000000 8 H 4.889397 1.089071 0.000000 9 C 3.538738 1.515120 2.214526 0.000000 10 H 4.214244 2.145562 2.487428 1.095546 0.000000 11 H 4.218261 2.124818 2.574125 1.098886 1.748729 12 C 2.214524 2.558886 3.538740 1.558178 2.211014 13 H 2.574176 3.278202 4.218032 2.183149 2.909417 14 H 2.487394 3.326268 4.214473 2.211004 2.367082 15 C 3.766374 2.315715 2.719300 2.848341 2.790561 16 H 4.479930 2.527869 2.631034 3.507513 3.525953 17 C 2.719026 3.025517 3.766567 3.205881 3.327988 18 H 2.630813 3.705300 4.480084 4.061172 4.335654 19 O 4.623000 3.029329 3.185765 3.083216 2.507291 20 O 3.185409 3.929660 4.623239 3.617112 3.423557 21 C 4.284855 3.863271 4.285164 3.437950 2.832388 22 H 4.367040 3.923913 4.367306 3.092930 2.350012 23 H 5.194186 4.879116 5.194524 4.506325 3.808801 11 12 13 14 15 11 H 0.000000 12 C 2.183155 0.000000 13 H 2.283821 1.098888 0.000000 14 H 2.909195 1.095549 1.748739 0.000000 15 C 3.897150 3.205936 4.284932 3.328361 0.000000 16 H 4.447342 4.061195 5.091191 4.335997 1.077271 17 C 4.284929 2.848393 3.897180 2.790960 1.389221 18 H 5.091275 3.507588 4.447361 3.526353 2.212781 19 O 4.072359 3.617179 4.672108 3.423906 1.392897 20 O 4.671996 3.083279 4.072525 2.507687 2.264867 21 C 4.434338 3.438021 4.434548 2.832736 2.263091 22 H 3.936461 3.092998 3.936738 2.350251 2.942251 23 H 5.474324 4.506397 5.474558 3.809133 3.065488 16 17 18 19 20 16 H 0.000000 17 C 2.212800 0.000000 18 H 2.689228 1.077270 0.000000 19 O 2.081970 2.264853 3.241683 0.000000 20 O 3.241718 1.392899 2.081966 2.295839 0.000000 21 C 3.209024 2.263080 3.208999 1.424435 1.424426 22 H 3.937383 2.942242 3.937373 2.073835 2.073826 23 H 3.850622 3.065478 3.850588 2.072087 2.072082 21 22 23 21 C 0.000000 22 H 1.098668 0.000000 23 H 1.097997 1.800066 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.109695 0.703745 -0.726716 2 1 0 2.649418 1.244160 -1.501987 3 6 0 2.109580 -0.704010 -0.726619 4 1 0 2.649191 -1.244619 -1.501833 5 6 0 1.193925 -1.364520 0.078343 6 1 0 1.088446 -2.444690 -0.012101 7 6 0 1.194139 1.364536 0.078136 8 1 0 1.088837 2.444707 -0.012512 9 6 0 0.792266 0.779240 1.416611 10 1 0 -0.181199 1.183689 1.714954 11 1 0 1.507328 1.142182 2.167950 12 6 0 0.792336 -0.778938 1.416781 13 1 0 1.507687 -1.141640 2.167963 14 1 0 -0.181000 -1.183393 1.715546 15 6 0 -0.758506 0.694535 -0.971061 16 1 0 -0.506204 1.344470 -1.792305 17 6 0 -0.758511 -0.694686 -0.970921 18 1 0 -0.506249 -1.344758 -1.792066 19 8 0 -1.815882 1.147917 -0.185846 20 8 0 -1.815881 -1.147922 -0.185611 21 6 0 -2.404065 0.000053 0.418691 22 1 0 -2.199822 0.000161 1.498208 23 1 0 -3.487485 0.000036 0.240368 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100592 1.0127488 0.9486899 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 3.986745424703 1.329885144494 -1.373294842384 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 3.986745424703 1.329885144494 -1.373294842384 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 3.986745424703 1.329885144494 -1.373294842384 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.986745424703 1.329885144494 -1.373294842384 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 5.006674700279 2.351120920718 -2.838344498805 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 5.006674700279 2.351120920718 -2.838344498805 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 3.986528623896 -1.330385588877 -1.373110476314 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 8 SP 3 bf 19 - 22 3.986528623896 -1.330385588877 -1.373110476314 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 9 SP 1 bf 23 - 26 3.986528623896 -1.330385588877 -1.373110476314 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 3.986528623896 -1.330385588877 -1.373110476314 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 5.006245215284 -2.351988734948 -2.838053324291 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 5.006245215284 -2.351988734948 -2.838053324291 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 13 S 6 bf 35 - 35 2.256191409557 -2.578568668168 0.148047089234 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 14 SP 3 bf 36 - 39 2.256191409557 -2.578568668168 0.148047089234 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 15 SP 1 bf 40 - 43 2.256191409557 -2.578568668168 0.148047089234 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 16 D 1 bf 44 - 49 2.256191409557 -2.578568668168 0.148047089234 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 2.056865476325 -4.619794369140 -0.022866852385 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 2.056865476325 -4.619794369140 -0.022866852385 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 19 S 6 bf 52 - 52 2.256595455139 2.578599113628 0.147654911819 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 20 SP 3 bf 53 - 56 2.256595455139 2.578599113628 0.147654911819 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 21 SP 1 bf 57 - 60 2.256595455139 2.578599113628 0.147654911819 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 22 D 1 bf 61 - 66 2.256595455139 2.578599113628 0.147654911819 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 2.057603601875 4.619826461282 -0.023644797791 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 2.057603601875 4.619826461282 -0.023644797791 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 1.497165195191 1.472550793951 2.677005891915 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 1.497165195191 1.472550793951 2.677005891915 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 1.497165195191 1.472550793951 2.677005891915 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 1.497165195191 1.472550793951 2.677005891915 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 -0.342416834141 2.236848662530 3.240793342397 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 -0.342416834141 2.236848662530 3.240793342397 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 2.848437042038 2.158410663850 4.096831106325 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 2.848437042038 2.158410663850 4.096831106325 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 1.497298100744 -1.471979294504 2.677328779513 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 34 SP 3 bf 89 - 92 1.497298100744 -1.471979294504 2.677328779513 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 35 SP 1 bf 93 - 96 1.497298100744 -1.471979294504 2.677328779513 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 1.497298100744 -1.471979294504 2.677328779513 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 2.849115693236 -2.157386444828 4.096856747708 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 2.849115693236 -2.157386444828 4.096856747708 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -0.342040131988 -2.236288488380 3.241912240195 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 -0.342040131988 -2.236288488380 3.241912240195 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -1.433368468383 1.312481204238 -1.835040040014 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 -1.433368468383 1.312481204238 -1.835040040014 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 -1.433368468383 1.312481204238 -1.835040040014 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -1.433368468383 1.312481204238 -1.835040040014 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 -0.956587860322 2.540679519648 -3.386966116041 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 -0.956587860322 2.540679519648 -3.386966116041 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 47 S 6 bf 124 - 124 -1.433377554739 -1.312765689058 -1.834774065249 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 -1.433377554739 -1.312765689058 -1.834774065249 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 -1.433377554739 -1.312765689058 -1.834774065249 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 50 D 1 bf 133 - 138 -1.433377554739 -1.312765689058 -1.834774065249 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -0.956671060556 -2.541225210992 -3.386513705947 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 -0.956671060556 -2.541225210992 -3.386513705947 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -3.431519024307 2.169248323708 -0.351198060953 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 -3.431519024307 2.169248323708 -0.351198060953 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 -3.431519024307 2.169248323708 -0.351198060953 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -3.431519024307 2.169248323708 -0.351198060953 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 -3.431518204265 -2.169258814197 -0.350753473048 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 -3.431518204265 -2.169258814197 -0.350753473048 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 -3.431518204265 -2.169258814197 -0.350753473048 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 -3.431518204265 -2.169258814197 -0.350753473048 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -4.543024103774 0.000100966514 0.791212064100 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 -4.543024103774 0.000100966514 0.791212064100 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 -4.543024103774 0.000100966514 0.791212064100 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -4.543024103774 0.000100966514 0.791212064100 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -4.157061741032 0.000304887094 2.831203223023 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 -4.157061741032 0.000304887094 2.831203223023 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -6.590390766428 0.000068163768 0.454229031914 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 -6.590390766428 0.000068163768 0.454229031914 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 650.5344493424 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: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise2\exo_TS_ICR_frame21_B3L.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) = -500.488668995 A.U. after 1 cycles NFock= 1 Conv=0.23D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D+02 8.74D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.96D+01 1.04D+00. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.55D-01 9.84D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.80D-04 4.83D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.05D-06 1.29D-04. 59 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.07D-10 3.72D-06. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.70D-13 9.46D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.25D-16 3.14D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 410 with 72 vectors. Isotropic polarizability for W= 0.000000 101.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18644 -10.18641 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01320 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73370 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58468 -0.53237 -0.51154 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44671 -0.44355 -0.44104 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38415 -0.37329 -0.35526 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28626 -0.19801 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08379 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14424 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17765 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22889 0.23612 0.24272 0.24911 Alpha virt. eigenvalues -- 0.30439 0.31363 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50831 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56891 0.57934 Alpha virt. eigenvalues -- 0.60743 0.61335 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71283 0.72293 0.74094 0.75190 Alpha virt. eigenvalues -- 0.77536 0.79575 0.79877 0.81071 0.82847 Alpha virt. eigenvalues -- 0.84211 0.85443 0.86451 0.88061 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91385 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95123 1.00794 1.01439 1.02295 Alpha virt. eigenvalues -- 1.02725 1.09209 1.09920 1.11414 1.14921 Alpha virt. eigenvalues -- 1.15187 1.18946 1.20405 1.25127 1.26439 Alpha virt. eigenvalues -- 1.36726 1.37046 1.39833 1.42704 1.43216 Alpha virt. eigenvalues -- 1.43860 1.47574 1.49204 1.52643 1.58529 Alpha virt. eigenvalues -- 1.63999 1.66109 1.72044 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86001 1.87778 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93562 1.95825 1.97652 1.97838 Alpha virt. eigenvalues -- 1.98101 2.00054 2.01937 2.04161 2.08890 Alpha virt. eigenvalues -- 2.12024 2.14083 2.16019 2.23013 2.25488 Alpha virt. eigenvalues -- 2.26203 2.27991 2.29193 2.30961 2.31855 Alpha virt. eigenvalues -- 2.37117 2.40151 2.43436 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48408 2.52225 2.54538 2.59890 2.62741 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76592 2.80390 2.86686 2.87995 2.94456 Alpha virt. eigenvalues -- 3.10576 3.13119 4.00623 4.10577 4.12767 Alpha virt. eigenvalues -- 4.25202 4.26809 4.36207 4.37018 4.44858 Alpha virt. eigenvalues -- 4.48935 4.64965 4.87452 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 1 1 C 1S 0.00002 0.00001 -0.00002 -0.00008 -0.00004 2 2S 0.00011 0.00003 -0.00007 -0.00010 -0.00006 3 2PX -0.00001 0.00000 0.00002 0.00007 0.00005 4 2PY 0.00000 -0.00001 0.00005 0.00001 0.00000 5 2PZ -0.00002 -0.00001 0.00001 0.00003 -0.00001 6 3S -0.00117 -0.00011 0.00019 0.00041 -0.00110 7 3PX 0.00046 0.00003 -0.00024 0.00002 0.00054 8 3PY 0.00019 -0.00018 -0.00025 0.00017 0.00035 9 3PZ -0.00028 0.00003 0.00019 -0.00007 -0.00057 10 4XX 0.00001 0.00000 -0.00001 -0.00006 -0.00003 11 4YY 0.00002 0.00001 -0.00003 -0.00006 -0.00005 12 4ZZ 0.00004 0.00002 -0.00003 -0.00007 -0.00004 13 4XY 0.00000 0.00001 0.00001 -0.00002 -0.00001 14 4XZ 0.00002 0.00001 -0.00002 0.00000 -0.00001 15 4YZ -0.00001 0.00000 0.00000 0.00006 0.00006 16 2 H 1S 0.00001 0.00002 0.00003 0.00001 -0.00001 17 2S -0.00009 0.00004 0.00012 -0.00020 -0.00028 18 3 C 1S -0.00001 0.00002 -0.00002 -0.00009 0.00004 19 2S -0.00007 0.00009 -0.00007 -0.00010 0.00006 20 2PX 0.00000 0.00000 0.00002 0.00007 -0.00005 21 2PY 0.00001 0.00001 -0.00005 -0.00001 0.00000 22 2PZ 0.00000 -0.00002 0.00001 0.00003 0.00001 23 3S 0.00083 -0.00083 0.00019 0.00040 0.00110 24 3PX -0.00034 0.00031 -0.00024 0.00002 -0.00054 25 3PY 0.00027 0.00002 0.00025 -0.00018 0.00035 26 3PZ 0.00024 -0.00015 0.00019 -0.00007 0.00056 27 4XX -0.00001 0.00001 -0.00001 -0.00006 0.00003 28 4YY -0.00001 0.00002 -0.00003 -0.00006 0.00005 29 4ZZ -0.00002 0.00004 -0.00003 -0.00007 0.00004 30 4XY -0.00001 -0.00001 -0.00001 0.00002 -0.00001 31 4XZ -0.00001 0.00002 -0.00002 0.00000 0.00001 32 4YZ -0.00001 0.00001 0.00000 -0.00006 0.00006 33 4 H 1S 0.00001 0.00002 0.00003 0.00001 0.00002 34 2S 0.00010 -0.00002 0.00012 -0.00020 0.00028 35 5 C 1S 0.00002 -0.00002 0.00004 -0.00011 0.00022 36 2S 0.00009 -0.00012 0.00012 -0.00041 0.00085 37 2PX -0.00001 -0.00002 -0.00003 0.00010 -0.00008 38 2PY 0.00000 0.00000 0.00006 -0.00008 0.00015 39 2PZ 0.00001 0.00001 0.00003 -0.00003 0.00010 40 3S -0.00083 0.00080 -0.00079 0.00149 -0.00368 41 3PX 0.00005 0.00012 0.00019 -0.00090 0.00076 42 3PY -0.00039 0.00029 -0.00067 0.00037 -0.00137 43 3PZ -0.00009 -0.00022 -0.00037 0.00000 0.00002 44 4XX -0.00001 0.00003 0.00004 -0.00005 0.00013 45 4YY 0.00001 -0.00001 0.00004 -0.00020 0.00028 46 4ZZ 0.00001 -0.00001 0.00003 -0.00013 0.00020 47 4XY 0.00000 0.00002 0.00002 -0.00007 0.00010 48 4XZ 0.00001 -0.00001 0.00003 0.00009 -0.00012 49 4YZ -0.00001 -0.00001 -0.00002 -0.00003 0.00005 50 6 H 1S 0.00000 -0.00001 -0.00002 -0.00006 0.00005 51 2S -0.00008 0.00006 -0.00025 -0.00007 -0.00001 52 7 C 1S -0.00002 0.00000 0.00004 -0.00011 -0.00023 53 2S -0.00015 -0.00003 0.00012 -0.00041 -0.00085 54 2PX -0.00001 -0.00002 -0.00003 0.00010 0.00008 55 2PY 0.00000 0.00000 -0.00006 0.00008 0.00015 56 2PZ 0.00000 0.00001 0.00003 -0.00003 -0.00010 57 3S 0.00115 0.00009 -0.00079 0.00147 0.00369 58 3PX 0.00003 0.00012 0.00019 -0.00090 -0.00076 59 3PY -0.00049 0.00002 0.00067 -0.00036 -0.00137 60 3PZ -0.00006 -0.00023 -0.00037 0.00000 -0.00002 61 4XX 0.00002 0.00001 0.00004 -0.00005 -0.00013 62 4YY -0.00002 -0.00001 0.00004 -0.00020 -0.00028 63 4ZZ -0.00002 0.00000 0.00003 -0.00013 -0.00020 64 4XY -0.00001 -0.00001 -0.00002 0.00007 0.00010 65 4XZ -0.00002 0.00000 0.00003 0.00009 0.00012 66 4YZ 0.00000 0.00001 0.00002 0.00003 0.00005 67 8 H 1S -0.00001 -0.00001 -0.00002 -0.00006 -0.00005 68 2S 0.00010 -0.00001 -0.00025 -0.00007 0.00001 69 9 C 1S 0.00000 -0.00001 -0.00002 -0.00010 -0.00014 70 2S 0.00001 -0.00006 -0.00005 -0.00012 -0.00029 71 2PX -0.00003 0.00001 0.00006 0.00013 0.00015 72 2PY -0.00001 0.00001 0.00004 0.00004 -0.00001 73 2PZ -0.00003 -0.00001 0.00000 0.00020 0.00028 74 3S -0.00023 0.00044 0.00051 -0.00023 0.00029 75 3PX -0.00008 -0.00009 -0.00002 -0.00054 -0.00141 76 3PY 0.00020 0.00001 0.00001 -0.00019 -0.00084 77 3PZ 0.00045 -0.00007 -0.00041 -0.00027 -0.00057 78 4XX 0.00002 -0.00001 -0.00003 -0.00006 -0.00011 79 4YY 0.00000 -0.00001 -0.00002 -0.00010 -0.00010 80 4ZZ -0.00001 -0.00002 0.00002 -0.00011 -0.00016 81 4XY 0.00000 0.00000 -0.00002 -0.00001 0.00005 82 4XZ 0.00003 0.00000 -0.00003 -0.00001 -0.00003 83 4YZ -0.00001 0.00001 -0.00001 -0.00004 0.00003 84 10 H 1S 0.00010 0.00001 -0.00007 -0.00004 -0.00018 85 2S -0.00040 -0.00020 0.00010 -0.00027 -0.00023 86 11 H 1S -0.00003 -0.00001 0.00001 0.00005 0.00013 87 2S -0.00012 0.00001 0.00012 0.00049 0.00083 88 12 C 1S -0.00001 -0.00001 -0.00002 -0.00010 0.00014 89 2S -0.00004 -0.00004 -0.00005 -0.00012 0.00029 90 2PX 0.00003 -0.00001 0.00006 0.00013 -0.00015 91 2PY -0.00001 0.00000 -0.00004 -0.00004 -0.00001 92 2PZ 0.00002 -0.00003 0.00000 0.00020 -0.00027 93 3S 0.00046 0.00019 0.00051 -0.00023 -0.00029 94 3PX 0.00000 -0.00012 -0.00002 -0.00054 0.00141 95 3PY 0.00015 -0.00014 -0.00001 0.00019 -0.00084 96 3PZ -0.00040 0.00023 -0.00041 -0.00027 0.00056 97 4XX -0.00003 0.00001 -0.00003 -0.00006 0.00011 98 4YY -0.00001 -0.00001 -0.00002 -0.00010 0.00010 99 4ZZ 0.00000 -0.00003 0.00002 -0.00011 0.00016 100 4XY 0.00000 0.00000 0.00002 0.00001 0.00005 101 4XZ -0.00002 0.00002 -0.00003 -0.00001 0.00003 102 4YZ -0.00001 0.00000 0.00001 0.00004 0.00003 103 13 H 1S 0.00002 -0.00003 0.00001 0.00005 -0.00013 104 2S 0.00010 -0.00007 0.00012 0.00049 -0.00082 105 14 H 1S -0.00007 0.00007 -0.00007 -0.00004 0.00018 106 2S 0.00018 -0.00041 0.00010 -0.00027 0.00023 107 15 C 1S 0.00001 0.00000 -0.00012 0.70029 0.70411 108 2S 0.00025 0.00018 -0.00038 0.03451 0.03569 109 2PX -0.00025 -0.00007 -0.00006 -0.00041 -0.00036 110 2PY 0.00013 0.00008 0.00014 0.00024 -0.00010 111 2PZ 0.00020 0.00006 0.00002 0.00060 0.00067 112 3S -0.00214 -0.00071 0.00089 -0.00711 -0.01901 113 3PX 0.00110 0.00009 -0.00066 -0.00005 0.00024 114 3PY -0.00056 -0.00032 -0.00057 -0.00048 0.00480 115 3PZ -0.00097 0.00001 0.00080 -0.00080 -0.00265 116 4XX 0.00012 0.00002 0.00007 -0.00638 -0.00613 117 4YY 0.00014 -0.00005 -0.00003 -0.00643 -0.00591 118 4ZZ 0.00006 -0.00001 -0.00003 -0.00633 -0.00606 119 4XY -0.00006 -0.00005 0.00004 -0.00009 0.00002 120 4XZ -0.00007 -0.00002 -0.00018 -0.00019 -0.00019 121 4YZ 0.00005 0.00005 0.00000 -0.00007 -0.00001 122 16 H 1S 0.00007 0.00009 0.00006 -0.00026 -0.00012 123 2S -0.00002 0.00012 0.00039 0.00139 0.00070 124 17 C 1S -0.00001 0.00001 -0.00012 0.70377 -0.70063 125 2S -0.00008 0.00030 -0.00038 0.03469 -0.03552 126 2PX 0.00015 -0.00022 -0.00006 -0.00041 0.00036 127 2PY 0.00005 -0.00014 -0.00014 -0.00024 -0.00010 128 2PZ -0.00012 0.00017 0.00002 0.00061 -0.00067 129 3S 0.00121 -0.00191 0.00089 -0.00721 0.01897 130 3PX -0.00080 0.00077 -0.00066 -0.00005 -0.00024 131 3PY -0.00022 0.00060 0.00057 0.00046 0.00480 132 3PZ 0.00076 -0.00060 0.00080 -0.00081 0.00264 133 4XX -0.00008 0.00009 0.00007 -0.00641 0.00610 134 4YY -0.00014 0.00005 -0.00003 -0.00646 0.00588 135 4ZZ -0.00006 0.00003 -0.00003 -0.00636 0.00603 136 4XY -0.00001 0.00008 -0.00004 0.00009 0.00002 137 4XZ 0.00004 -0.00006 -0.00018 -0.00019 0.00019 138 4YZ 0.00001 -0.00007 0.00000 0.00007 -0.00001 139 18 H 1S 0.00000 0.00012 0.00006 -0.00026 0.00012 140 2S 0.00009 0.00008 0.00039 0.00140 -0.00070 141 19 O 1S 0.89689 0.42550 -0.00007 -0.00003 -0.00014 142 2S 0.02322 0.01109 0.00001 0.00009 -0.00035 143 2PX 0.00024 0.00011 0.00009 -0.00008 -0.00006 144 2PY -0.00081 -0.00036 0.00000 -0.00004 0.00003 145 2PZ -0.00009 -0.00002 -0.00006 0.00006 0.00002 146 3S 0.01201 0.00548 0.00114 -0.00001 0.00352 147 3PX 0.00037 0.00006 -0.00053 0.00028 0.00045 148 3PY -0.00030 -0.00025 0.00039 0.00072 -0.00031 149 3PZ -0.00014 -0.00006 0.00039 -0.00014 0.00008 150 4XX -0.00744 -0.00350 -0.00010 -0.00015 -0.00038 151 4YY -0.00748 -0.00360 -0.00050 -0.00004 -0.00038 152 4ZZ -0.00744 -0.00351 -0.00002 -0.00008 -0.00034 153 4XY -0.00001 0.00000 -0.00016 0.00009 0.00017 154 4XZ 0.00003 0.00004 0.00020 0.00032 0.00037 155 4YZ 0.00002 0.00001 0.00020 -0.00004 -0.00013 156 20 O 1S -0.42548 0.89690 -0.00007 -0.00003 0.00014 157 2S -0.01097 0.02328 0.00001 0.00009 0.00035 158 2PX -0.00011 0.00024 0.00009 -0.00008 0.00006 159 2PY -0.00040 0.00079 0.00000 0.00004 0.00003 160 2PZ 0.00006 -0.00008 -0.00006 0.00006 -0.00002 161 3S -0.00583 0.01184 0.00114 0.00001 -0.00352 162 3PX -0.00025 0.00027 -0.00053 0.00028 -0.00045 163 3PY -0.00008 0.00038 -0.00039 -0.00072 -0.00031 164 3PZ 0.00007 -0.00013 0.00039 -0.00014 -0.00008 165 4XX 0.00354 -0.00742 -0.00010 -0.00015 0.00038 166 4YY 0.00352 -0.00752 -0.00050 -0.00004 0.00038 167 4ZZ 0.00354 -0.00742 -0.00002 -0.00008 0.00034 168 4XY -0.00001 0.00001 0.00016 -0.00009 0.00017 169 4XZ 0.00000 0.00005 0.00020 0.00032 -0.00037 170 4YZ 0.00001 -0.00002 -0.00020 0.00004 -0.00013 171 21 C 1S 0.00001 0.00002 0.99303 0.00001 0.00000 172 2S 0.00012 0.00033 0.04864 -0.00058 0.00000 173 2PX 0.00005 0.00015 0.00077 0.00008 0.00000 174 2PY 0.00040 -0.00014 0.00000 0.00000 -0.00008 175 2PZ -0.00007 -0.00020 -0.00067 -0.00010 0.00000 176 3S -0.00096 -0.00269 -0.01350 0.00274 0.00001 177 3PX -0.00014 -0.00040 -0.00060 0.00136 0.00000 178 3PY -0.00107 0.00038 0.00000 0.00000 -0.00025 179 3PZ 0.00020 0.00055 -0.00001 -0.00099 0.00000 180 4XX 0.00003 0.00008 -0.00875 0.00007 0.00000 181 4YY 0.00013 0.00037 -0.00875 0.00003 0.00000 182 4ZZ 0.00003 0.00010 -0.00878 0.00002 0.00000 183 4XY 0.00012 -0.00004 0.00000 0.00000 0.00002 184 4XZ -0.00003 -0.00009 -0.00006 -0.00025 0.00000 185 4YZ -0.00016 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-0.007994 5 C -0.043944 0.006077 0.553404 -0.052128 4.999287 0.361914 6 H 0.007379 -0.000145 -0.042416 -0.007994 0.361914 0.613631 7 C 0.553435 -0.052126 -0.043943 0.006077 -0.022711 0.000137 8 H -0.042415 -0.007995 0.007379 -0.000145 0.000137 -0.000004 9 C -0.023519 0.005698 -0.031232 -0.000156 -0.033020 0.005215 10 H 0.003492 -0.000199 0.001074 0.000017 0.001388 -0.000156 11 H -0.005860 -0.000050 0.001687 -0.000001 0.002385 -0.000112 12 C -0.031229 -0.000156 -0.023518 0.005698 0.374474 -0.051199 13 H 0.001689 -0.000001 -0.005866 -0.000050 -0.039438 -0.000655 14 H 0.001073 0.000017 0.003494 -0.000199 -0.033811 -0.000667 15 C -0.016885 0.000631 -0.022839 -0.000074 -0.006324 0.001100 16 H -0.004214 0.000298 0.002107 0.000020 0.001041 -0.000034 17 C -0.022831 -0.000074 -0.016903 0.000631 0.109665 -0.008905 18 H 0.002106 0.000020 -0.004215 0.000298 -0.018630 -0.000381 19 O 0.000580 -0.000014 0.000474 0.000001 -0.000389 -0.000011 20 O 0.000474 0.000001 0.000580 -0.000014 -0.010799 0.000524 21 C -0.000126 0.000000 -0.000126 0.000000 0.000260 -0.000038 22 H -0.000062 0.000000 -0.000062 0.000000 0.000715 0.000009 23 H 0.000006 0.000000 0.000006 0.000000 -0.000074 0.000000 7 8 9 10 11 12 1 C 0.553435 -0.042415 -0.023519 0.003492 -0.005860 -0.031229 2 H -0.052126 -0.007995 0.005698 -0.000199 -0.000050 -0.000156 3 C -0.043943 0.007379 -0.031232 0.001074 0.001687 -0.023518 4 H 0.006077 -0.000145 -0.000156 0.000017 -0.000001 0.005698 5 C -0.022711 0.000137 -0.033020 0.001388 0.002385 0.374474 6 H 0.000137 -0.000004 0.005215 -0.000156 -0.000112 -0.051199 7 C 4.999249 0.361913 0.374478 -0.033821 -0.039430 -0.033027 8 H 0.361913 0.613634 -0.051200 -0.000665 -0.000657 0.005215 9 C 0.374478 -0.051200 5.060599 0.352741 0.375818 0.333679 10 H -0.033821 -0.000665 0.352741 0.605953 -0.042570 -0.027675 11 H -0.039430 -0.000657 0.375818 -0.042570 0.602096 -0.034061 12 C -0.033027 0.005215 0.333679 -0.027675 -0.034061 5.060580 13 H 0.002383 -0.000112 -0.034060 0.004406 -0.012447 0.375820 14 H 0.001390 -0.000156 -0.027677 -0.012412 0.004404 0.352751 15 C 0.109649 -0.008900 -0.004115 -0.010514 0.002064 -0.014423 16 H -0.018622 -0.000379 0.000460 0.000522 -0.000059 0.000286 17 C -0.006325 0.001099 -0.014419 0.000553 0.000341 -0.004126 18 H 0.001041 -0.000034 0.000286 -0.000050 0.000003 0.000462 19 O -0.010794 0.000523 -0.004501 0.013085 0.000029 0.000321 20 O -0.000388 -0.000011 0.000320 0.000124 -0.000028 -0.004493 21 C 0.000260 -0.000038 -0.000449 -0.000292 -0.000014 -0.000448 22 H 0.000714 0.000009 0.000523 -0.001805 0.000088 0.000521 23 H -0.000074 0.000000 0.000065 0.000259 -0.000002 0.000066 13 14 15 16 17 18 1 C 0.001689 0.001073 -0.016885 -0.004214 -0.022831 0.002106 2 H -0.000001 0.000017 0.000631 0.000298 -0.000074 0.000020 3 C -0.005866 0.003494 -0.022839 0.002107 -0.016903 -0.004215 4 H -0.000050 -0.000199 -0.000074 0.000020 0.000631 0.000298 5 C -0.039438 -0.033811 -0.006324 0.001041 0.109665 -0.018630 6 H -0.000655 -0.000667 0.001100 -0.000034 -0.008905 -0.000381 7 C 0.002383 0.001390 0.109649 -0.018622 -0.006325 0.001041 8 H -0.000112 -0.000156 -0.008900 -0.000379 0.001099 -0.000034 9 C -0.034060 -0.027677 -0.004115 0.000460 -0.014419 0.000286 10 H 0.004406 -0.012412 -0.010514 0.000522 0.000553 -0.000050 11 H -0.012447 0.004404 0.002064 -0.000059 0.000341 0.000003 12 C 0.375820 0.352751 -0.014423 0.000286 -0.004126 0.000462 13 H 0.602093 -0.042567 0.000341 0.000003 0.002065 -0.000059 14 H -0.042567 0.605941 0.000554 -0.000050 -0.010501 0.000522 15 C 0.000341 0.000554 4.923716 0.381031 0.490223 -0.042178 16 H 0.000003 -0.000050 0.381031 0.540691 -0.042178 -0.000192 17 C 0.002065 -0.010501 0.490223 -0.042178 4.923714 0.381033 18 H -0.000059 0.000522 -0.042178 -0.000192 0.381033 0.540700 19 O -0.000028 0.000123 0.230651 -0.036732 -0.039178 0.002500 20 O 0.000029 0.013072 -0.039176 0.002500 0.230647 -0.036732 21 C -0.000014 -0.000291 -0.058175 0.005649 -0.058176 0.005649 22 H 0.000088 -0.001802 0.004888 -0.000394 0.004888 -0.000394 23 H -0.000002 0.000259 0.003983 0.000081 0.003982 0.000081 19 20 21 22 23 1 C 0.000580 0.000474 -0.000126 -0.000062 0.000006 2 H -0.000014 0.000001 0.000000 0.000000 0.000000 3 C 0.000474 0.000580 -0.000126 -0.000062 0.000006 4 H 0.000001 -0.000014 0.000000 0.000000 0.000000 5 C -0.000389 -0.010799 0.000260 0.000715 -0.000074 6 H -0.000011 0.000524 -0.000038 0.000009 0.000000 7 C -0.010794 -0.000388 0.000260 0.000714 -0.000074 8 H 0.000523 -0.000011 -0.000038 0.000009 0.000000 9 C -0.004501 0.000320 -0.000449 0.000523 0.000065 10 H 0.013085 0.000124 -0.000292 -0.001805 0.000259 11 H 0.000029 -0.000028 -0.000014 0.000088 -0.000002 12 C 0.000321 -0.004493 -0.000448 0.000521 0.000066 13 H -0.000028 0.000029 -0.000014 0.000088 -0.000002 14 H 0.000123 0.013072 -0.000291 -0.001802 0.000259 15 C 0.230651 -0.039176 -0.058175 0.004888 0.003983 16 H -0.036732 0.002500 0.005649 -0.000394 0.000081 17 C -0.039178 0.230647 -0.058176 0.004888 0.003982 18 H 0.002500 -0.036732 0.005649 -0.000394 0.000081 19 O 8.190558 -0.042486 0.255653 -0.050947 -0.035469 20 O -0.042486 8.190571 0.255657 -0.050948 -0.035470 21 C 0.255653 0.255657 4.669067 0.360620 0.366228 22 H -0.050947 -0.050948 0.360620 0.665550 -0.072752 23 H -0.035469 -0.035470 0.366228 -0.072752 0.618292 Mulliken charges: 1 1 C -0.110654 2 H 0.115828 3 C -0.110653 4 H 0.115826 5 C -0.149477 6 H 0.122808 7 C -0.149465 8 H 0.122802 9 C -0.285534 10 H 0.146545 11 H 0.146375 12 C -0.285517 13 H 0.146382 14 H 0.146532 15 C 0.074774 16 H 0.168164 17 C 0.074772 18 H 0.168165 19 O -0.473951 20 O -0.473953 21 C 0.199144 22 H 0.140552 23 H 0.150536 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005174 3 C 0.005174 5 C -0.026669 7 C -0.026663 9 C 0.007386 12 C 0.007397 15 C 0.242937 17 C 0.242937 19 O -0.473951 20 O -0.473953 21 C 0.490232 APT charges: 1 1 C -0.099147 2 H 0.001912 3 C -0.099231 4 H 0.001912 5 C 0.123538 6 H -0.027086 7 C 0.123491 8 H -0.027094 9 C 0.068938 10 H -0.021292 11 H -0.041896 12 C 0.068950 13 H -0.041897 14 H -0.021304 15 C 0.345745 16 H 0.008172 17 C 0.345729 18 H 0.008168 19 O -0.678529 20 O -0.678475 21 C 0.788424 22 H -0.070690 23 H -0.078338 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.097235 3 C -0.097318 5 C 0.096452 7 C 0.096398 9 C 0.005750 12 C 0.005749 15 C 0.353917 17 C 0.353897 19 O -0.678529 20 O -0.678475 21 C 0.639395 Electronic spatial extent (au): = 1462.8689 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2910 Y= -0.0001 Z= -0.2504 Tot= 0.3839 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0621 YY= -66.2573 ZZ= -61.0979 XY= 0.0000 XZ= -2.5924 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5896 YY= -1.7849 ZZ= 3.3745 XY= 0.0000 XZ= -2.5924 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3311 YYY= -0.0012 ZZZ= -4.5901 XYY= 4.5857 XXY= 0.0012 XXZ= 2.3237 XZZ= -4.2927 YZZ= 0.0003 YYZ= -4.6298 XYZ= -0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3361 YYYY= -454.0202 ZZZZ= -400.8117 XXXY= -0.0008 XXXZ= -25.2464 YYYX= 0.0020 YYYZ= 0.0010 ZZZX= 1.4226 ZZZY= -0.0018 XXYY= -270.3041 XXZZ= -230.4585 YYZZ= -137.0172 XXYZ= 0.0018 YYXZ= -2.4753 ZZXY= 0.0008 N-N= 6.505344493424D+02 E-N=-2.466037402871D+03 KE= 4.958567427327D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176836 29.026217 2 O -19.176830 29.026285 3 O -10.292295 15.888379 4 O -10.238598 15.880970 5 O -10.238016 15.892084 6 O -10.186436 15.890008 7 O -10.186414 15.884506 8 O -10.180370 15.882765 9 O -10.180194 15.889178 10 O -10.169364 15.876087 11 O -10.168862 15.885789 12 O -1.107171 2.296507 13 O -1.013195 2.785728 14 O -0.829084 1.400528 15 O -0.765909 1.721685 16 O -0.733696 1.473754 17 O -0.728678 1.513930 18 O -0.643757 1.895237 19 O -0.614530 1.756539 20 O -0.603989 1.457202 21 O -0.584676 1.408521 22 O -0.532375 1.336079 23 O -0.511541 1.178828 24 O -0.494177 0.996029 25 O -0.470196 1.352491 26 O -0.446711 1.573916 27 O -0.443553 1.142981 28 O -0.441044 1.573801 29 O -0.405580 1.357446 30 O -0.397903 1.212974 31 O -0.389635 1.719120 32 O -0.384147 1.292310 33 O -0.373291 1.575164 34 O -0.355257 2.366541 35 O -0.348819 1.413670 36 O -0.328580 1.796947 37 O -0.319425 1.470141 38 O -0.317079 1.391307 39 O -0.286259 1.368461 40 O -0.198006 1.279521 41 O -0.185597 1.798743 42 V -0.006986 1.479528 43 V 0.010188 1.673712 44 V 0.083786 0.940074 45 V 0.112325 0.984503 46 V 0.119133 1.770331 47 V 0.122468 1.842700 48 V 0.123157 0.999988 49 V 0.135170 1.073437 50 V 0.144244 1.535418 51 V 0.145257 1.041201 52 V 0.163943 1.653371 53 V 0.171442 1.388376 54 V 0.177647 1.367803 55 V 0.192701 1.270981 56 V 0.197772 2.353375 57 V 0.203001 1.219661 58 V 0.228885 1.314393 59 V 0.236117 1.143580 60 V 0.242721 1.412655 61 V 0.249115 1.439824 62 V 0.304389 1.683473 63 V 0.313625 1.479592 64 V 0.326617 1.752291 65 V 0.370134 2.525648 66 V 0.432158 1.929584 67 V 0.473980 1.814295 68 V 0.477972 1.842657 69 V 0.491401 1.616037 70 V 0.508306 2.036372 71 V 0.523167 2.095532 72 V 0.546532 2.522569 73 V 0.547872 1.755758 74 V 0.548668 2.108117 75 V 0.568906 2.371572 76 V 0.579345 2.171913 77 V 0.607434 2.323824 78 V 0.613354 1.950979 79 V 0.618226 1.942449 80 V 0.636306 2.358905 81 V 0.663090 2.521670 82 V 0.678634 2.532039 83 V 0.712831 2.399498 84 V 0.722927 2.418491 85 V 0.740942 2.512550 86 V 0.751900 2.579574 87 V 0.775363 2.174616 88 V 0.795747 2.393704 89 V 0.798773 2.614822 90 V 0.810708 2.533015 91 V 0.828473 2.500809 92 V 0.842107 2.285801 93 V 0.854432 2.766060 94 V 0.864505 2.706408 95 V 0.880606 2.597074 96 V 0.884449 2.489243 97 V 0.885198 2.710962 98 V 0.887090 2.868312 99 V 0.898056 2.577242 100 V 0.913853 2.700561 101 V 0.937166 2.656042 102 V 0.940303 2.589409 103 V 0.951235 2.714932 104 V 1.007936 2.256277 105 V 1.014391 2.336341 106 V 1.022950 2.836207 107 V 1.027248 2.464894 108 V 1.092087 3.076121 109 V 1.099204 2.654215 110 V 1.114141 2.823551 111 V 1.149205 2.616007 112 V 1.151871 2.999898 113 V 1.189462 2.470870 114 V 1.204053 2.548154 115 V 1.251270 2.394759 116 V 1.264388 2.522641 117 V 1.367263 2.620162 118 V 1.370458 2.851762 119 V 1.398333 2.557555 120 V 1.427043 2.655152 121 V 1.432162 2.569739 122 V 1.438597 2.643835 123 V 1.475738 2.604533 124 V 1.492042 2.727373 125 V 1.526426 2.731802 126 V 1.585295 2.729114 127 V 1.639988 2.848135 128 V 1.661092 2.867845 129 V 1.720443 2.847324 130 V 1.723417 2.956465 131 V 1.758449 2.890034 132 V 1.770891 3.084048 133 V 1.794190 3.089684 134 V 1.860007 3.080341 135 V 1.877782 3.223054 136 V 1.885342 3.369066 137 V 1.908421 3.243947 138 V 1.935618 3.247704 139 V 1.958247 3.419424 140 V 1.976521 3.549608 141 V 1.978381 3.698963 142 V 1.981015 3.552114 143 V 2.000536 3.502424 144 V 2.019367 3.666472 145 V 2.041606 3.521303 146 V 2.088899 3.490912 147 V 2.120237 3.689760 148 V 2.140825 3.517941 149 V 2.160194 3.640561 150 V 2.230128 3.505995 151 V 2.254876 3.549649 152 V 2.262026 3.557635 153 V 2.279910 3.600187 154 V 2.291933 3.680225 155 V 2.309611 3.817487 156 V 2.318550 3.601918 157 V 2.371170 3.779159 158 V 2.401508 3.844967 159 V 2.434358 3.875084 160 V 2.448089 3.771410 161 V 2.451442 3.854177 162 V 2.484078 3.927509 163 V 2.522249 3.909242 164 V 2.545380 4.007351 165 V 2.598900 4.362540 166 V 2.627405 4.427869 167 V 2.645181 4.262200 168 V 2.675687 4.223221 169 V 2.692959 4.304454 170 V 2.694419 4.369062 171 V 2.736158 4.291617 172 V 2.765921 4.303037 173 V 2.803897 4.577672 174 V 2.866864 4.485888 175 V 2.879952 4.651922 176 V 2.944565 4.768119 177 V 3.105762 4.916558 178 V 3.131190 4.838728 179 V 4.006226 10.862474 180 V 4.105775 10.794562 181 V 4.127666 10.147715 182 V 4.252022 10.394617 183 V 4.268090 10.250232 184 V 4.362067 10.479357 185 V 4.370178 10.258843 186 V 4.448582 10.340593 187 V 4.489349 10.367748 188 V 4.649655 10.705343 189 V 4.874518 11.552610 Total kinetic energy from orbitals= 4.958567427327D+02 Exact polarizability: 121.186 0.000 96.577 -6.401 0.000 86.090 Approx polarizability: 204.010 -0.003 180.117 -8.211 -0.002 127.240 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 --- -528.8165 -6.6272 -0.0002 0.0007 0.0008 1.1284 Low frequencies --- 12.4674 98.5302 123.3332 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.5988772 5.1133394 9.0057200 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 -- -528.8165 98.5255 123.3297 Red. masses -- 6.9481 4.2689 2.4725 Frc consts -- 1.1448 0.0244 0.0222 IR Inten -- 0.4122 0.0098 10.1076 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.03 -0.08 0.09 0.02 -0.02 0.00 0.02 2 1 -0.16 -0.01 -0.14 -0.14 0.17 0.03 -0.03 0.00 0.01 3 6 0.01 -0.06 0.03 0.08 0.09 -0.02 -0.02 0.00 0.02 4 1 -0.16 0.01 -0.14 0.14 0.17 -0.03 -0.03 0.00 0.01 5 6 0.33 -0.08 0.14 0.19 -0.06 -0.01 -0.01 0.00 0.03 6 1 0.16 -0.06 0.05 0.31 -0.06 -0.07 -0.01 0.00 0.03 7 6 0.33 0.08 0.14 -0.19 -0.06 0.01 -0.01 0.00 0.03 8 1 0.16 0.06 0.05 -0.31 -0.06 0.07 -0.02 0.00 0.03 9 6 0.00 0.00 -0.02 -0.07 -0.15 0.02 0.03 0.00 0.04 10 1 -0.03 0.01 -0.14 -0.09 -0.24 0.08 0.04 0.01 0.08 11 1 -0.11 -0.02 0.10 -0.07 -0.10 -0.02 0.06 -0.01 0.02 12 6 0.00 0.00 -0.02 0.07 -0.15 -0.02 0.03 0.00 0.04 13 1 -0.11 0.02 0.10 0.07 -0.10 0.02 0.06 0.01 0.02 14 1 -0.03 -0.01 -0.14 0.09 -0.24 -0.08 0.04 -0.01 0.08 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 0.30 0.00 0.67 0.00 0.06 23 1 -0.04 0.00 0.01 0.00 0.18 0.00 0.11 0.00 0.63 4 5 6 A A A Frequencies -- 135.1419 173.0602 200.0990 Red. masses -- 4.5151 4.0360 1.8497 Frc consts -- 0.0486 0.0712 0.0436 IR Inten -- 0.0262 0.4423 0.0462 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.02 -0.08 -0.05 0.00 -0.06 -0.02 0.03 -0.02 2 1 -0.16 -0.05 -0.15 -0.15 0.00 -0.13 -0.06 0.02 -0.06 3 6 0.08 -0.02 0.08 -0.05 0.00 -0.06 0.02 0.03 0.02 4 1 0.16 -0.05 0.15 -0.15 0.00 -0.13 0.06 0.02 0.06 5 6 0.21 -0.07 0.16 0.04 0.00 0.06 0.00 0.02 -0.01 6 1 0.28 -0.08 0.22 0.04 0.00 0.07 0.03 0.01 -0.02 7 6 -0.21 -0.07 -0.16 0.04 0.00 0.06 0.00 0.02 0.01 8 1 -0.28 -0.08 -0.22 0.04 0.00 0.07 -0.03 0.01 0.02 9 6 0.03 0.01 -0.05 0.21 0.00 0.11 0.16 -0.01 0.05 10 1 0.10 0.05 0.13 0.24 -0.02 0.23 0.31 0.16 0.31 11 1 0.20 0.04 -0.23 0.30 0.01 0.02 0.42 -0.21 -0.10 12 6 -0.03 0.01 0.05 0.21 0.00 0.11 -0.16 -0.01 -0.05 13 1 -0.20 0.04 0.23 0.30 -0.01 0.02 -0.42 -0.21 0.10 14 1 -0.10 0.05 -0.13 0.24 0.02 0.23 -0.31 0.16 -0.31 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 -0.16 0.00 0.00 0.00 22 1 0.00 -0.21 0.00 -0.30 0.00 -0.13 0.00 0.05 0.00 23 1 0.00 0.06 0.00 -0.17 0.00 -0.27 0.00 -0.05 0.00 7 8 9 A A A Frequencies -- 244.2559 278.3711 369.6615 Red. masses -- 6.9576 4.5427 3.0234 Frc consts -- 0.2446 0.2074 0.2434 IR Inten -- 0.3912 0.2551 0.6308 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.12 0.03 0.25 0.00 0.08 0.04 0.00 0.12 2 1 0.02 0.14 0.05 0.46 0.00 0.23 0.15 -0.02 0.18 3 6 -0.02 0.12 -0.03 0.25 0.00 0.08 0.04 0.00 0.12 4 1 -0.02 0.14 -0.05 0.46 0.00 0.23 0.15 0.02 0.18 5 6 -0.06 0.10 -0.08 0.05 0.01 -0.10 -0.12 0.01 -0.04 6 1 0.00 0.09 -0.06 0.08 0.01 -0.12 -0.20 0.03 -0.08 7 6 0.06 0.10 0.08 0.05 -0.01 -0.10 -0.12 -0.01 -0.04 8 1 0.00 0.09 0.06 0.08 -0.01 -0.12 -0.20 -0.03 -0.08 9 6 0.04 0.08 0.05 0.00 0.00 -0.11 0.13 0.00 0.04 10 1 0.05 0.10 0.06 -0.01 0.00 -0.14 0.19 -0.01 0.28 11 1 0.05 0.00 0.07 -0.02 -0.01 -0.09 0.32 0.00 -0.15 12 6 -0.04 0.08 -0.05 0.00 0.00 -0.11 0.13 0.00 0.04 13 1 -0.05 0.00 -0.07 -0.02 0.01 -0.09 0.32 0.00 -0.15 14 1 -0.05 0.10 -0.06 -0.01 0.00 -0.14 0.19 0.01 0.28 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 -0.08 0.00 -0.04 0.00 0.04 -0.05 0.00 0.00 23 1 0.00 0.35 0.00 -0.14 0.00 0.13 0.01 0.00 -0.07 10 11 12 A A A Frequencies -- 507.8241 539.4776 592.9149 Red. masses -- 4.7175 4.0281 3.8952 Frc consts -- 0.7168 0.6907 0.8068 IR Inten -- 6.5669 0.8388 0.0385 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.04 0.20 0.21 0.14 0.00 -0.04 0.06 -0.16 2 1 0.31 0.03 0.37 0.45 0.05 0.11 -0.18 -0.04 -0.33 3 6 -0.14 -0.04 -0.20 -0.21 0.14 0.00 0.04 0.06 0.16 4 1 -0.31 0.03 -0.37 -0.45 0.05 -0.11 0.18 -0.04 0.33 5 6 0.11 -0.05 0.02 -0.02 0.03 0.14 -0.11 0.03 0.01 6 1 -0.03 -0.03 0.06 0.01 0.05 -0.10 0.05 0.02 -0.02 7 6 -0.11 -0.05 -0.02 0.02 0.03 -0.14 0.10 0.04 -0.01 8 1 0.03 -0.03 -0.06 -0.01 0.05 0.10 -0.05 0.02 0.02 9 6 -0.02 0.11 0.05 0.03 -0.15 -0.16 0.01 -0.06 -0.04 10 1 0.02 0.10 0.17 0.08 -0.09 -0.12 -0.05 -0.08 -0.25 11 1 0.10 0.10 -0.06 0.09 -0.09 -0.25 -0.17 -0.03 0.11 12 6 0.02 0.11 -0.05 -0.03 -0.15 0.16 -0.01 -0.06 0.04 13 1 -0.10 0.10 0.06 -0.09 -0.09 0.25 0.17 -0.03 -0.11 14 1 -0.02 0.10 -0.17 -0.08 -0.09 0.12 0.05 -0.08 0.25 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 0.24 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 0.00 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 23 1 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 595.6406 707.3959 745.7566 Red. masses -- 5.4318 1.2350 5.6444 Frc consts -- 1.1354 0.3641 1.8495 IR Inten -- 0.8944 31.5972 1.8724 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.03 -0.17 -0.04 -0.02 -0.04 -0.03 -0.01 -0.04 2 1 0.03 0.21 -0.08 0.31 0.03 0.24 0.27 0.07 0.22 3 6 0.14 0.03 -0.17 -0.04 0.02 -0.04 -0.03 0.01 -0.04 4 1 0.03 -0.21 -0.08 0.31 -0.03 0.24 0.27 -0.07 0.22 5 6 0.02 0.31 0.02 0.01 -0.05 0.01 -0.01 0.01 -0.01 6 1 0.04 0.30 0.09 0.39 -0.11 0.24 0.20 -0.02 0.13 7 6 0.02 -0.31 0.02 0.01 0.05 0.01 -0.01 -0.01 -0.01 8 1 0.04 -0.30 0.09 0.39 0.11 0.24 0.20 0.02 0.13 9 6 -0.05 -0.05 0.20 0.00 0.00 0.02 -0.02 -0.01 0.00 10 1 -0.09 0.04 -0.04 0.00 -0.02 0.02 0.03 0.04 0.07 11 1 -0.14 0.11 0.20 -0.01 0.01 0.02 0.05 -0.04 -0.05 12 6 -0.05 0.05 0.20 0.00 0.00 0.02 -0.02 0.01 0.00 13 1 -0.14 -0.11 0.20 -0.01 -0.01 0.02 0.05 0.04 -0.05 14 1 -0.09 -0.04 -0.04 0.00 0.02 0.02 0.03 -0.04 0.07 15 6 -0.05 0.02 -0.07 0.01 0.02 -0.03 -0.09 0.02 0.09 16 1 -0.20 0.00 -0.14 -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 -0.02 0.00 0.01 -0.03 0.00 0.02 0.26 0.00 -0.18 23 1 -0.01 0.00 0.01 -0.02 0.00 0.01 0.15 0.00 -0.10 16 17 18 A A A Frequencies -- 782.8974 811.9930 834.9231 Red. masses -- 1.2028 1.8122 1.4812 Frc consts -- 0.4343 0.7040 0.6083 IR Inten -- 8.7271 0.0033 19.2692 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.03 0.10 0.04 0.02 -0.06 -0.01 0.00 2 1 0.22 0.09 0.21 -0.15 0.00 -0.17 0.14 0.04 0.18 3 6 -0.03 0.00 -0.03 -0.10 0.04 -0.02 0.06 -0.01 0.00 4 1 0.22 -0.09 0.21 0.15 0.00 0.17 -0.14 0.04 -0.18 5 6 -0.02 0.05 0.00 -0.02 -0.06 -0.01 0.02 0.02 0.01 6 1 0.06 0.03 0.08 0.47 -0.14 0.25 -0.17 0.05 -0.10 7 6 -0.02 -0.05 0.00 0.02 -0.06 0.01 -0.02 0.02 -0.01 8 1 0.06 -0.03 0.08 -0.47 -0.14 -0.25 0.17 0.05 0.10 9 6 -0.03 -0.03 -0.02 0.03 0.02 0.03 -0.02 -0.01 -0.06 10 1 0.07 0.09 0.16 0.00 0.04 -0.10 0.03 0.01 0.05 11 1 0.15 -0.12 -0.15 -0.06 0.03 0.11 0.07 0.02 -0.15 12 6 -0.03 0.03 -0.02 -0.03 0.02 -0.03 0.02 -0.01 0.06 13 1 0.15 0.12 -0.15 0.06 0.03 -0.11 -0.07 0.02 0.15 14 1 0.07 -0.09 0.16 0.00 0.04 0.10 -0.03 0.02 -0.05 15 6 -0.01 -0.02 0.00 -0.08 -0.07 0.02 -0.08 -0.06 0.05 16 1 0.37 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 0.36 -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 -0.02 0.00 0.01 0.00 0.01 0.00 0.00 0.06 0.00 23 1 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.08 0.00 19 20 21 A A A Frequencies -- 840.1791 855.6476 875.8254 Red. masses -- 2.2467 1.4309 3.2615 Frc consts -- 0.9344 0.6172 1.4740 IR Inten -- 0.0201 0.2014 20.3601 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 -0.05 -0.01 0.01 -0.04 0.04 0.02 0.03 2 1 0.03 -0.02 -0.09 0.26 -0.01 0.14 -0.13 0.01 -0.10 3 6 0.05 -0.01 -0.05 -0.02 -0.01 -0.04 -0.04 0.02 -0.03 4 1 0.03 0.02 -0.09 0.26 0.01 0.14 0.13 0.01 0.10 5 6 0.03 -0.08 -0.05 -0.02 -0.05 -0.05 0.00 -0.04 -0.01 6 1 0.01 -0.07 -0.24 -0.14 -0.03 -0.18 0.21 -0.07 0.09 7 6 0.03 0.08 -0.05 -0.02 0.05 -0.05 0.00 -0.04 0.01 8 1 0.01 0.07 -0.24 -0.14 0.03 -0.18 -0.21 -0.07 -0.09 9 6 -0.11 0.14 0.10 0.05 0.06 0.08 0.02 0.01 -0.01 10 1 0.08 0.41 0.35 -0.13 -0.18 -0.17 0.01 0.04 -0.05 11 1 0.21 -0.15 -0.06 -0.22 0.31 0.21 0.00 0.03 0.00 12 6 -0.11 -0.14 0.10 0.05 -0.06 0.08 -0.02 0.01 0.01 13 1 0.21 0.15 -0.06 -0.22 -0.31 0.21 0.00 0.03 0.00 14 1 0.08 -0.41 0.35 -0.13 0.18 -0.17 -0.01 0.04 0.05 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 0.00 0.00 0.00 0.00 0.00 0.09 0.00 23 1 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.16 0.00 22 23 24 A A A Frequencies -- 924.8029 948.6844 961.8720 Red. masses -- 2.2214 3.1664 1.2944 Frc consts -- 1.1194 1.6790 0.7056 IR Inten -- 0.6114 48.4184 1.5857 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 -0.04 0.02 0.01 0.04 0.03 -0.03 0.04 2 1 0.22 -0.24 -0.07 -0.22 0.03 -0.11 -0.25 -0.10 -0.20 3 6 -0.04 -0.04 0.04 -0.02 0.01 -0.04 0.03 0.03 0.04 4 1 -0.22 -0.24 0.07 0.22 0.03 0.11 -0.24 0.10 -0.19 5 6 0.02 0.12 0.09 0.00 -0.03 -0.02 -0.05 0.01 -0.06 6 1 0.05 0.11 0.26 -0.06 -0.02 -0.08 0.50 -0.07 0.15 7 6 -0.02 0.12 -0.09 0.00 -0.03 0.02 -0.05 -0.01 -0.06 8 1 -0.05 0.11 -0.25 0.05 -0.02 0.08 0.50 0.07 0.15 9 6 -0.05 -0.04 0.14 0.01 0.01 -0.04 0.00 0.04 0.02 10 1 -0.09 -0.24 0.28 0.02 0.06 -0.06 -0.03 -0.01 -0.01 11 1 -0.05 -0.20 0.21 0.00 0.05 -0.05 -0.02 0.15 -0.02 12 6 0.05 -0.04 -0.14 -0.01 0.01 0.04 0.00 -0.04 0.02 13 1 0.05 -0.20 -0.21 0.00 0.05 0.05 -0.02 -0.15 -0.02 14 1 0.09 -0.24 -0.28 -0.02 0.06 0.06 -0.03 0.01 -0.01 15 6 -0.03 0.00 0.01 -0.04 0.01 0.03 0.00 0.03 -0.03 16 1 0.01 0.10 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 0.10 -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 0.05 0.00 0.00 0.19 0.00 -0.02 0.00 0.01 23 1 0.00 0.12 0.00 0.00 0.47 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 962.4951 1007.0799 1012.0945 Red. masses -- 1.7863 5.4125 1.7600 Frc consts -- 0.9750 3.2343 1.0622 IR Inten -- 12.9727 19.6782 7.3888 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 0.12 0.00 0.01 -0.03 0.08 0.06 -0.05 2 1 -0.51 -0.13 -0.33 0.09 0.01 0.04 -0.15 -0.02 -0.27 3 6 -0.03 -0.04 -0.12 0.00 -0.01 -0.03 -0.08 0.06 0.05 4 1 0.51 -0.13 0.33 0.09 -0.01 0.04 0.15 -0.02 0.27 5 6 0.01 0.10 0.02 0.02 -0.03 0.04 0.05 -0.09 0.04 6 1 -0.13 0.11 0.01 -0.23 0.00 -0.02 -0.49 0.00 -0.33 7 6 -0.01 0.10 -0.02 0.02 0.03 0.04 -0.05 -0.09 -0.04 8 1 0.13 0.11 -0.01 -0.23 0.00 -0.02 0.49 0.00 0.34 9 6 -0.02 -0.04 -0.06 -0.01 -0.02 -0.01 -0.02 0.03 0.08 10 1 0.02 -0.06 0.09 0.02 0.04 0.00 -0.04 0.01 0.05 11 1 0.06 -0.08 -0.12 0.04 -0.12 0.00 -0.01 0.05 0.06 12 6 0.02 -0.04 0.06 -0.01 0.02 -0.01 0.02 0.03 -0.08 13 1 -0.06 -0.07 0.12 0.04 0.12 0.00 0.01 0.05 -0.06 14 1 -0.02 -0.06 -0.09 0.02 -0.04 0.00 0.04 0.01 -0.05 15 6 0.01 -0.01 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 -0.17 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 -0.03 0.00 -0.26 0.00 0.27 0.00 0.00 0.00 23 1 0.00 -0.06 0.00 -0.27 0.00 0.26 0.00 -0.02 0.00 28 29 30 A A A Frequencies -- 1022.2363 1053.6333 1071.1450 Red. masses -- 2.7683 1.9941 2.0400 Frc consts -- 1.7044 1.3043 1.3790 IR Inten -- 5.1918 5.9463 96.9379 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.11 0.07 -0.03 -0.02 0.06 0.01 0.03 0.00 2 1 0.03 -0.07 0.21 0.00 -0.01 0.08 -0.05 0.08 -0.01 3 6 -0.11 0.11 0.07 0.03 -0.02 -0.06 0.01 -0.03 0.00 4 1 0.03 0.07 0.21 0.00 -0.01 -0.08 -0.05 -0.08 -0.01 5 6 0.05 0.13 0.02 0.07 0.04 0.05 -0.03 0.00 -0.04 6 1 0.15 0.17 -0.33 -0.13 0.07 -0.06 0.14 -0.03 0.08 7 6 0.05 -0.13 0.02 -0.07 0.04 -0.05 -0.03 0.00 -0.04 8 1 0.15 -0.17 -0.33 0.13 0.07 0.06 0.14 0.03 0.08 9 6 0.03 0.15 -0.06 0.17 -0.01 0.01 -0.01 -0.01 0.02 10 1 0.05 0.32 -0.23 -0.02 -0.13 -0.44 -0.03 -0.10 0.06 11 1 0.03 0.17 -0.06 -0.25 0.05 0.38 0.00 0.12 -0.05 12 6 0.03 -0.15 -0.06 -0.17 -0.01 -0.01 -0.01 0.01 0.02 13 1 0.03 -0.17 -0.06 0.25 0.05 -0.38 0.00 -0.12 -0.05 14 1 0.05 -0.32 -0.23 0.02 -0.13 0.44 -0.03 0.10 0.06 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 -0.01 0.00 0.02 0.00 0.05 0.00 -0.09 0.00 0.11 23 1 -0.03 0.00 0.03 0.00 0.02 0.00 -0.12 0.00 0.11 31 32 33 A A A Frequencies -- 1095.3085 1111.4540 1158.1971 Red. masses -- 3.1551 1.7231 1.4831 Frc consts -- 2.2301 1.2541 1.1721 IR Inten -- 0.6399 0.6254 6.9886 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.01 0.04 0.10 -0.03 0.00 0.00 0.00 2 1 -0.01 0.01 -0.02 -0.13 0.47 0.10 -0.01 0.02 0.01 3 6 -0.02 0.01 0.01 0.04 -0.10 -0.03 0.00 0.00 0.00 4 1 0.01 0.01 0.02 -0.13 -0.47 0.10 -0.01 -0.02 0.01 5 6 -0.02 -0.01 -0.02 -0.04 0.00 0.06 0.00 0.00 0.00 6 1 0.04 -0.03 0.01 -0.10 -0.03 0.31 0.02 0.00 -0.02 7 6 0.02 -0.01 0.02 -0.04 0.00 0.06 0.00 0.00 0.00 8 1 -0.04 -0.03 -0.01 -0.10 0.03 0.31 0.02 0.00 -0.02 9 6 -0.04 0.00 -0.01 0.02 0.11 -0.05 0.00 0.00 0.00 10 1 0.01 0.05 0.09 0.01 0.16 -0.12 -0.01 -0.03 0.02 11 1 0.05 -0.01 -0.08 0.03 0.24 -0.11 0.01 0.03 -0.02 12 6 0.04 0.00 0.01 0.02 -0.11 -0.05 0.00 0.00 0.00 13 1 -0.05 -0.01 0.08 0.03 -0.24 -0.11 0.01 -0.03 -0.02 14 1 -0.01 0.05 -0.09 0.01 -0.16 -0.12 -0.01 0.03 0.02 15 6 -0.13 0.00 0.21 0.01 0.01 0.00 0.02 -0.01 -0.01 16 1 -0.58 -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 0.19 0.00 0.01 0.00 -0.01 0.61 0.00 -0.29 23 1 0.00 0.16 0.00 0.01 0.00 -0.01 -0.27 0.00 0.65 34 35 36 A A A Frequencies -- 1184.5441 1184.7846 1206.1963 Red. masses -- 1.1409 1.1724 1.8403 Frc consts -- 0.9432 0.9696 1.5775 IR Inten -- 47.0168 0.0017 208.2263 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 0.02 -0.03 -0.02 0.00 0.01 0.00 2 1 -0.17 0.38 0.15 0.16 -0.36 -0.15 -0.10 0.23 0.09 3 6 -0.01 -0.02 0.01 -0.02 -0.03 0.02 0.00 -0.01 0.00 4 1 -0.17 -0.38 0.15 -0.16 -0.36 0.15 -0.10 -0.23 0.09 5 6 0.02 0.00 -0.01 0.04 0.04 -0.05 -0.01 -0.01 0.00 6 1 0.18 0.02 -0.37 0.29 0.05 -0.46 0.10 0.00 -0.18 7 6 0.02 0.00 -0.01 -0.04 0.04 0.05 -0.01 0.01 0.00 8 1 0.18 -0.02 -0.37 -0.29 0.05 0.46 0.10 0.00 -0.18 9 6 -0.01 -0.02 0.00 0.01 0.01 -0.01 0.02 0.00 -0.01 10 1 -0.06 -0.28 0.19 0.01 0.06 -0.04 0.02 0.01 -0.02 11 1 0.02 0.03 -0.05 0.01 0.10 -0.05 -0.07 -0.27 0.20 12 6 -0.01 0.02 0.00 -0.01 0.01 0.01 0.02 0.00 -0.01 13 1 0.02 -0.03 -0.05 -0.01 0.10 0.05 -0.07 0.27 0.20 14 1 -0.06 0.28 0.19 -0.01 0.06 0.04 0.02 -0.01 -0.02 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 0.01 -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 0.00 -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 -0.05 0.00 0.01 0.00 0.02 0.00 0.03 0.00 0.03 23 1 0.04 0.00 -0.06 0.00 -0.02 0.00 -0.09 0.00 0.09 37 38 39 A A A Frequencies -- 1208.1319 1236.3042 1298.8961 Red. masses -- 1.0528 1.1806 1.0918 Frc consts -- 0.9054 1.0631 1.0852 IR Inten -- 0.0166 22.3035 3.1959 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 2 1 0.00 -0.01 0.00 0.05 -0.14 -0.05 -0.02 0.02 0.00 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 4 1 0.00 -0.01 0.00 0.05 0.14 -0.05 0.02 0.02 0.00 5 6 0.00 0.00 0.00 0.04 0.01 0.02 -0.02 0.00 -0.01 6 1 0.01 0.00 -0.01 -0.10 0.02 0.03 -0.01 -0.01 0.04 7 6 0.00 0.00 0.00 0.04 -0.01 0.02 0.02 0.00 0.01 8 1 -0.01 0.00 0.01 -0.10 -0.02 0.03 0.01 -0.01 -0.04 9 6 0.00 0.00 0.00 -0.04 0.00 0.00 0.05 -0.01 0.02 10 1 0.00 -0.01 0.00 -0.06 -0.22 0.21 -0.07 -0.40 0.14 11 1 0.00 0.01 0.00 0.10 0.41 -0.33 0.04 0.51 -0.21 12 6 0.00 0.00 0.00 -0.04 0.00 0.00 -0.05 -0.01 -0.02 13 1 0.00 0.01 0.00 0.10 -0.41 -0.33 -0.04 0.51 0.21 14 1 0.00 -0.01 0.00 -0.06 0.22 0.21 0.07 -0.40 -0.14 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 -0.70 0.00 -0.02 0.00 0.02 0.00 0.03 0.00 23 1 0.00 0.71 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1307.2836 1318.7121 1371.3561 Red. masses -- 1.2656 1.9468 1.3132 Frc consts -- 1.2743 1.9947 1.4551 IR Inten -- 0.0002 6.0249 0.8590 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 -0.05 -0.05 -0.02 0.04 0.02 2 1 -0.01 0.01 0.00 0.09 -0.14 -0.09 0.11 -0.24 -0.09 3 6 0.00 0.00 0.00 0.05 0.05 -0.05 0.02 0.04 -0.02 4 1 0.01 0.01 0.00 0.09 0.14 -0.09 -0.11 -0.24 0.09 5 6 0.00 0.00 0.00 -0.05 0.02 0.10 0.02 0.01 -0.03 6 1 0.00 0.00 0.00 0.02 0.02 0.02 -0.17 0.01 0.28 7 6 0.00 0.00 0.00 -0.05 -0.02 0.10 -0.02 0.01 0.03 8 1 0.00 0.00 0.00 0.02 -0.02 0.02 0.17 0.01 -0.28 9 6 0.00 0.00 0.01 0.01 0.12 -0.08 -0.02 -0.08 0.06 10 1 -0.01 -0.04 0.01 -0.09 -0.42 0.34 0.06 0.36 -0.27 11 1 0.01 0.05 -0.03 -0.07 -0.23 0.17 0.08 0.24 -0.18 12 6 0.00 0.00 -0.01 0.01 -0.12 -0.08 0.02 -0.08 -0.06 13 1 -0.01 0.05 0.03 -0.07 0.23 0.17 -0.08 0.24 0.18 14 1 0.01 -0.04 -0.01 -0.09 0.42 0.34 -0.06 0.36 0.27 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 -0.28 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 23 1 0.00 -0.25 0.00 -0.01 0.00 0.03 0.00 0.03 0.00 43 44 45 A A A Frequencies -- 1403.4389 1453.8213 1464.5517 Red. masses -- 1.5892 2.5662 1.3329 Frc consts -- 1.8442 3.1957 1.6844 IR Inten -- 2.7746 81.0501 4.2217 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.00 0.03 -0.06 -0.03 0.00 0.00 0.00 2 1 -0.20 0.39 0.16 -0.05 0.07 0.00 0.00 0.01 0.01 3 6 -0.01 -0.06 0.00 0.03 0.06 -0.03 0.00 0.00 0.00 4 1 0.20 0.39 -0.16 -0.05 -0.07 0.00 0.00 0.01 -0.01 5 6 -0.04 0.04 0.09 -0.02 -0.05 0.08 0.00 0.00 0.00 6 1 0.21 0.05 -0.30 0.04 -0.03 -0.27 0.01 0.00 0.00 7 6 0.04 0.04 -0.09 -0.02 0.05 0.08 0.00 0.00 0.00 8 1 -0.21 0.05 0.30 0.04 0.03 -0.27 -0.01 0.00 0.00 9 6 -0.03 -0.05 0.09 -0.01 -0.07 0.00 0.00 -0.01 0.00 10 1 0.01 0.24 -0.16 0.07 0.20 -0.11 0.02 0.05 0.00 11 1 0.07 0.16 -0.11 0.02 0.24 -0.17 -0.02 0.02 0.01 12 6 0.03 -0.05 -0.09 -0.01 0.07 0.00 0.00 -0.01 0.00 13 1 -0.07 0.16 0.11 0.02 -0.24 -0.17 0.02 0.02 -0.01 14 1 -0.01 0.24 0.16 0.07 -0.20 -0.11 -0.02 0.05 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 -0.70 0.00 23 1 0.00 0.04 0.00 -0.02 0.00 -0.01 0.00 -0.64 0.00 46 47 48 A A A Frequencies -- 1482.8115 1521.1469 1540.2827 Red. masses -- 1.9114 1.1015 1.2956 Frc consts -- 2.4761 1.5017 1.8110 IR Inten -- 17.0259 1.3329 6.2106 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.11 -0.03 -0.02 0.01 0.02 0.02 -0.06 -0.02 2 1 0.20 -0.23 -0.18 0.02 -0.06 -0.01 -0.03 0.05 0.02 3 6 0.02 -0.11 -0.03 0.02 0.01 -0.02 0.02 0.06 -0.02 4 1 0.20 0.23 -0.18 -0.02 -0.06 0.01 -0.03 -0.05 0.02 5 6 -0.09 0.00 0.12 -0.01 -0.01 0.01 -0.02 -0.02 0.02 6 1 0.30 0.00 -0.41 0.02 -0.01 -0.02 0.00 -0.02 -0.03 7 6 -0.09 0.00 0.12 0.01 -0.01 -0.01 -0.02 0.02 0.02 8 1 0.30 0.00 -0.41 -0.02 -0.01 0.02 0.00 0.02 -0.03 9 6 0.01 -0.03 -0.01 -0.01 0.04 0.04 0.01 -0.04 -0.05 10 1 0.01 0.09 -0.17 -0.23 -0.26 -0.37 0.23 0.26 0.34 11 1 0.06 0.05 -0.10 0.36 -0.25 -0.21 -0.35 0.26 0.18 12 6 0.01 0.03 -0.01 0.01 0.04 -0.04 0.01 0.04 -0.05 13 1 0.06 -0.05 -0.10 -0.36 -0.25 0.21 -0.35 -0.26 0.18 14 1 0.01 -0.09 -0.17 0.23 -0.26 0.37 0.23 -0.26 0.34 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 -0.01 0.00 0.00 0.00 -0.02 0.00 0.09 0.00 -0.02 23 1 0.00 0.00 0.01 0.00 -0.03 0.00 0.01 0.00 -0.08 49 50 51 A A A Frequencies -- 1559.5860 1583.0477 1601.7133 Red. masses -- 2.9909 1.0960 3.6475 Frc consts -- 4.2862 1.6183 5.5133 IR Inten -- 8.0769 7.1237 1.9659 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.22 0.05 0.00 0.00 0.00 -0.16 0.12 0.16 2 1 0.15 -0.21 -0.10 0.00 0.00 0.00 0.09 -0.45 -0.04 3 6 -0.07 -0.22 0.05 0.00 0.00 0.00 0.16 0.12 -0.16 4 1 0.15 0.21 -0.10 0.00 0.00 0.00 -0.09 -0.45 0.04 5 6 0.05 0.08 -0.06 0.00 0.00 0.00 -0.14 -0.08 0.17 6 1 0.06 0.09 -0.02 0.00 0.00 0.00 0.14 -0.10 -0.25 7 6 0.05 -0.08 -0.06 0.00 0.00 0.00 0.14 -0.08 -0.17 8 1 0.06 -0.09 -0.02 0.00 0.00 0.00 -0.14 -0.10 0.25 9 6 0.01 0.01 -0.03 0.00 -0.01 0.00 -0.02 0.00 0.03 10 1 0.14 0.07 0.37 0.03 0.04 0.03 0.04 0.01 0.23 11 1 -0.28 0.09 0.22 -0.04 0.03 0.03 -0.11 0.07 0.09 12 6 0.01 -0.01 -0.03 0.00 0.01 0.00 0.02 0.00 -0.03 13 1 -0.28 -0.08 0.22 -0.04 -0.03 0.03 0.11 0.06 -0.09 14 1 0.14 -0.07 0.37 0.03 -0.04 0.03 -0.04 0.01 -0.23 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 0.03 0.00 0.00 -0.70 0.00 0.12 0.00 0.00 0.00 23 1 0.00 0.00 -0.04 -0.09 0.00 0.68 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3017.4172 3020.9098 3036.3399 Red. masses -- 1.0737 1.0553 1.0695 Frc consts -- 5.7595 5.6743 5.8096 IR Inten -- 20.5770 106.6372 72.4741 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 9 6 0.03 0.02 0.04 0.00 0.00 0.00 -0.02 -0.02 -0.04 10 1 0.12 -0.04 -0.02 0.04 -0.01 -0.01 -0.19 0.07 0.04 11 1 -0.46 -0.22 -0.47 -0.02 -0.01 -0.01 0.45 0.21 0.45 12 6 -0.03 0.02 -0.04 0.00 0.00 0.00 -0.02 0.02 -0.04 13 1 0.46 -0.22 0.47 -0.02 0.01 -0.01 0.45 -0.21 0.45 14 1 -0.12 -0.04 0.02 0.04 0.01 -0.01 -0.19 -0.07 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 -0.01 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 0.19 0.00 0.82 0.01 0.00 0.05 23 1 0.00 0.00 0.00 -0.52 0.00 -0.11 -0.01 0.00 0.00 55 56 57 A A A Frequencies -- 3061.2171 3069.1094 3087.3777 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1577 6.0495 6.1418 IR Inten -- 86.5267 7.6581 35.9178 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.03 0.00 9 6 0.00 0.00 0.00 -0.06 0.02 0.01 -0.06 0.02 0.00 10 1 -0.06 0.02 0.02 0.62 -0.25 -0.18 0.60 -0.24 -0.18 11 1 0.00 0.00 0.00 0.07 0.04 0.08 0.12 0.07 0.14 12 6 0.00 0.00 0.00 0.06 0.02 -0.01 -0.06 -0.02 0.00 13 1 0.00 0.00 0.00 -0.07 0.04 -0.08 0.12 -0.07 0.14 14 1 -0.06 -0.02 0.02 -0.62 -0.25 0.18 0.60 0.24 -0.18 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 -0.09 0.00 -0.50 0.00 0.00 0.00 -0.02 0.00 -0.09 23 1 -0.84 0.00 -0.15 0.00 0.00 0.00 -0.05 0.00 -0.01 58 59 60 A A A Frequencies -- 3153.4887 3159.2501 3171.8833 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3509 6.3937 6.4743 IR Inten -- 4.9198 5.7971 49.5597 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.03 -0.01 -0.01 0.02 -0.02 -0.02 0.03 2 1 -0.25 -0.25 0.35 0.15 0.15 -0.21 0.25 0.25 -0.36 3 6 -0.02 0.02 0.03 -0.01 0.01 0.02 0.02 -0.02 -0.03 4 1 0.25 -0.25 -0.35 0.15 -0.15 -0.21 -0.25 0.25 0.36 5 6 -0.01 -0.04 0.00 -0.01 -0.05 0.00 -0.01 -0.04 0.00 6 1 0.05 0.50 0.04 0.07 0.63 0.06 0.05 0.49 0.04 7 6 0.01 -0.04 0.00 -0.01 0.05 0.00 0.01 -0.04 0.00 8 1 -0.05 0.50 -0.04 0.07 -0.63 0.06 -0.05 0.49 -0.04 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.02 0.01 0.01 0.03 -0.01 -0.01 -0.01 0.00 0.01 11 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.01 14 1 0.02 0.01 -0.01 0.03 0.01 -0.01 0.01 0.00 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 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 -- 3185.8074 3290.9071 3307.6456 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9545 7.0986 IR Inten -- 30.7686 0.0857 1.5880 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.32 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.03 0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.03 -0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.02 0.01 -0.01 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 -0.18 -0.43 0.53 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 0.43 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 0.00 0.00 -0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 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 -- 944.861401782.022571902.35113 X 0.99987 0.00000 -0.01599 Y 0.00000 1.00000 0.00003 Z 0.01599 -0.00003 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): 1.91006 1.01275 0.94869 1 imaginary frequencies ignored. Zero-point vibrational energy 509189.8 (Joules/Mol) 121.69928 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.76 177.44 194.44 248.99 287.90 (Kelvin) 351.43 400.51 531.86 730.64 776.19 853.07 856.99 1017.78 1072.98 1126.41 1168.28 1201.27 1208.83 1231.08 1260.12 1330.58 1364.94 1383.92 1384.81 1448.96 1456.18 1470.77 1515.94 1541.14 1575.90 1599.13 1666.39 1704.29 1704.64 1735.45 1738.23 1778.76 1868.82 1880.89 1897.33 1973.07 2019.23 2091.72 2107.16 2133.43 2188.59 2216.12 2243.89 2277.65 2304.51 4341.38 4346.41 4368.61 4404.40 4415.76 4442.04 4537.16 4545.45 4563.63 4583.66 4734.88 4758.96 Zero-point correction= 0.193940 (Hartree/Particle) Thermal correction to Energy= 0.203260 Thermal correction to Enthalpy= 0.204204 Thermal correction to Gibbs Free Energy= 0.159506 Sum of electronic and zero-point Energies= -500.294729 Sum of electronic and thermal Energies= -500.285409 Sum of electronic and thermal Enthalpies= -500.284465 Sum of electronic and thermal Free Energies= -500.329163 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.548 36.599 94.077 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.550 Vibrational 125.770 30.638 23.559 Vibration 1 0.604 1.950 3.483 Vibration 2 0.610 1.930 3.048 Vibration 3 0.613 1.918 2.872 Vibration 4 0.627 1.876 2.402 Vibration 5 0.638 1.840 2.132 Vibration 6 0.660 1.772 1.772 Vibration 7 0.679 1.714 1.544 Vibration 8 0.742 1.535 1.081 Vibration 9 0.863 1.233 0.639 Vibration 10 0.895 1.163 0.566 Vibration 11 0.950 1.047 0.462 Vibration 12 0.953 1.041 0.457 Q Log10(Q) Ln(Q) Total Bot 0.429233D-73 -73.367307 -168.934466 Total V=0 0.689888D+16 15.838779 36.470136 Vib (Bot) 0.908828D-87 -87.041518 -200.420503 Vib (Bot) 1 0.208358D+01 0.318810 0.734088 Vib (Bot) 2 0.165571D+01 0.218984 0.504228 Vib (Bot) 3 0.150655D+01 0.177983 0.409821 Vib (Bot) 4 0.116331D+01 0.065697 0.151272 Vib (Bot) 5 0.996446D+00 -0.001546 -0.003561 Vib (Bot) 6 0.801200D+00 -0.096259 -0.221645 Vib (Bot) 7 0.691260D+00 -0.160359 -0.369240 Vib (Bot) 8 0.492616D+00 -0.307492 -0.708025 Vib (Bot) 9 0.321388D+00 -0.492971 -1.135107 Vib (Bot) 10 0.293827D+00 -0.531908 -1.224763 Vib (Bot) 11 0.253674D+00 -0.595725 -1.371707 Vib (Bot) 12 0.251811D+00 -0.598925 -1.379076 Vib (V=0) 0.146072D+03 2.164567 4.984100 Vib (V=0) 1 0.264273D+01 0.422053 0.971814 Vib (V=0) 2 0.222956D+01 0.348219 0.801803 Vib (V=0) 3 0.208735D+01 0.319596 0.735896 Vib (V=0) 4 0.176621D+01 0.247043 0.568838 Vib (V=0) 5 0.161486D+01 0.208134 0.479246 Vib (V=0) 6 0.144442D+01 0.159692 0.367705 Vib (V=0) 7 0.135314D+01 0.131341 0.302424 Vib (V=0) 8 0.120190D+01 0.079870 0.183908 Vib (V=0) 9 0.109438D+01 0.039169 0.090190 Vib (V=0) 10 0.107994D+01 0.033401 0.076909 Vib (V=0) 11 0.106067D+01 0.025580 0.058900 Vib (V=0) 12 0.105983D+01 0.025236 0.058108 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.640667D+06 5.806632 13.370265 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003366 0.000001778 0.000004656 2 1 -0.000000669 -0.000000060 -0.000000568 3 6 0.000003622 0.000000245 -0.000001598 4 1 -0.000000467 0.000000272 -0.000000184 5 6 -0.000004259 -0.000000476 0.000001159 6 1 0.000001284 -0.000000140 -0.000001178 7 6 0.000002705 -0.000003313 -0.000001220 8 1 -0.000001323 -0.000000308 -0.000001455 9 6 -0.000000535 0.000001016 -0.000001240 10 1 -0.000000042 0.000000707 0.000002220 11 1 0.000001267 0.000000428 -0.000000278 12 6 0.000000310 0.000000024 0.000003605 13 1 -0.000001336 -0.000000213 0.000001216 14 1 0.000000818 -0.000000823 -0.000002308 15 6 -0.000001948 0.000000826 -0.000002302 16 1 0.000001458 -0.000000642 0.000000875 17 6 0.000008014 -0.000002291 0.000000384 18 1 0.000000641 -0.000000667 -0.000000640 19 8 -0.000000672 0.000004789 0.000001254 20 8 -0.000001538 -0.000003437 -0.000002599 21 6 -0.000004040 0.000001307 0.000001235 22 1 -0.000000196 0.000000470 -0.000000857 23 1 0.000000273 0.000000508 -0.000000176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008014 RMS 0.000002027 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004422 RMS 0.000000855 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03189 0.00087 0.00111 0.00176 0.00430 Eigenvalues --- 0.00508 0.01274 0.01368 0.01441 0.01594 Eigenvalues --- 0.01688 0.01857 0.02067 0.02137 0.02234 Eigenvalues --- 0.02574 0.02661 0.03099 0.03272 0.03677 Eigenvalues --- 0.03991 0.04145 0.04595 0.04650 0.04939 Eigenvalues --- 0.05186 0.05246 0.05743 0.05913 0.06425 Eigenvalues --- 0.06813 0.07163 0.08898 0.09283 0.11253 Eigenvalues --- 0.11861 0.12445 0.12617 0.15481 0.16307 Eigenvalues --- 0.18369 0.18746 0.23372 0.24269 0.26917 Eigenvalues --- 0.27588 0.29672 0.30155 0.30786 0.32287 Eigenvalues --- 0.32448 0.32888 0.34623 0.35303 0.35333 Eigenvalues --- 0.35475 0.35567 0.36577 0.38194 0.38371 Eigenvalues --- 0.41332 0.41741 0.43946 Eigenvectors required to have negative eigenvalues: R8 R11 D79 D77 D86 1 -0.56541 -0.56535 -0.16959 0.16958 0.14496 D82 D73 D75 R20 D12 1 -0.14494 -0.11839 0.11837 0.11436 -0.11054 Angle between quadratic step and forces= 75.57 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008369 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R2 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R3 2.62030 0.00000 0.00000 -0.00001 -0.00001 2.62029 R4 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R5 2.62030 0.00000 0.00000 0.00000 0.00000 2.62029 R6 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R7 2.86317 0.00000 0.00000 0.00000 0.00000 2.86316 R8 4.37570 0.00000 0.00000 0.00019 0.00019 4.37589 R9 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R10 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R11 4.37607 0.00000 0.00000 -0.00016 -0.00016 4.37590 R12 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R13 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R14 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R15 4.44088 0.00000 0.00000 0.00028 0.00028 4.44116 R16 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R17 2.07029 0.00000 0.00000 0.00000 0.00000 2.07028 R18 4.44133 0.00000 0.00000 -0.00017 -0.00017 4.44116 R19 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R20 2.62525 0.00000 0.00000 0.00000 0.00000 2.62525 R21 2.63219 0.00000 0.00000 0.00001 0.00001 2.63220 R22 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R23 2.63220 0.00000 0.00000 0.00001 0.00001 2.63220 R24 2.69179 0.00000 0.00000 0.00000 0.00000 2.69179 R25 2.69177 0.00000 0.00000 0.00002 0.00002 2.69179 R26 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 R27 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 A1 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A2 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A3 2.06742 0.00000 0.00000 -0.00001 -0.00001 2.06741 A4 2.09054 0.00000 0.00000 0.00000 0.00000 2.09053 A5 2.06740 0.00000 0.00000 0.00001 0.00001 2.06741 A6 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A7 2.08083 0.00000 0.00000 -0.00002 -0.00002 2.08081 A8 2.09874 0.00000 0.00000 0.00004 0.00004 2.09878 A9 1.72739 0.00000 0.00000 -0.00005 -0.00005 1.72734 A10 2.01642 0.00000 0.00000 0.00001 0.00001 2.01644 A11 1.73921 0.00000 0.00000 0.00003 0.00003 1.73924 A12 1.63585 0.00000 0.00000 -0.00006 -0.00006 1.63579 A13 2.08081 0.00000 0.00000 0.00000 0.00000 2.08081 A14 2.09881 0.00000 0.00000 -0.00003 -0.00003 2.09878 A15 1.72733 0.00000 0.00000 0.00000 0.00000 1.72733 A16 2.01643 0.00000 0.00000 0.00001 0.00001 2.01644 A17 1.73931 0.00000 0.00000 -0.00008 -0.00008 1.73924 A18 1.63567 0.00000 0.00000 0.00011 0.00011 1.63578 A19 1.91096 0.00000 0.00000 0.00003 0.00003 1.91100 A20 1.87950 0.00000 0.00000 -0.00004 -0.00004 1.87947 A21 1.96751 0.00000 0.00000 0.00001 0.00001 1.96752 A22 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A23 1.94893 0.00000 0.00000 0.00000 0.00000 1.94893 A24 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A25 2.15582 0.00000 0.00000 -0.00014 -0.00014 2.15568 A26 1.96753 0.00000 0.00000 -0.00001 -0.00001 1.96752 A27 1.87943 0.00000 0.00000 0.00004 0.00004 1.87947 A28 1.91103 0.00000 0.00000 -0.00003 -0.00003 1.91100 A29 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A30 1.94891 0.00000 0.00000 0.00001 0.00001 1.94893 A31 1.84428 0.00000 0.00000 -0.00001 -0.00001 1.84427 A32 2.15559 0.00000 0.00000 0.00009 0.00009 2.15568 A33 1.54415 0.00000 0.00000 -0.00002 -0.00002 1.54413 A34 1.86428 0.00000 0.00000 0.00002 0.00002 1.86429 A35 1.86556 0.00000 0.00000 0.00001 0.00001 1.86557 A36 2.21855 0.00000 0.00000 -0.00001 -0.00001 2.21853 A37 1.99453 0.00000 0.00000 -0.00001 -0.00001 1.99452 A38 1.90227 0.00000 0.00000 0.00001 0.00001 1.90228 A39 1.86432 0.00000 0.00000 -0.00002 -0.00002 1.86430 A40 1.54419 0.00000 0.00000 -0.00005 -0.00005 1.54414 A41 1.86552 0.00000 0.00000 0.00006 0.00006 1.86557 A42 2.21851 0.00000 0.00000 0.00002 0.00002 2.21853 A43 1.90228 0.00000 0.00000 -0.00001 -0.00001 1.90228 A44 1.99452 0.00000 0.00000 0.00000 0.00000 1.99452 A45 1.86545 0.00000 0.00000 -0.00001 -0.00001 1.86544 A46 1.86545 0.00000 0.00000 -0.00001 -0.00001 1.86544 A47 1.87432 0.00000 0.00000 0.00000 0.00000 1.87432 A48 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A49 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A50 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A51 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A52 1.92091 0.00000 0.00000 0.00000 0.00000 1.92092 A53 1.05554 0.00000 0.00000 -0.00001 -0.00001 1.05553 A54 1.82385 0.00000 0.00000 0.00014 0.00014 1.82398 A55 1.82399 0.00000 0.00000 -0.00001 -0.00001 1.82398 D1 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D2 -2.90009 0.00000 0.00000 0.00007 0.00007 -2.90002 D3 2.90004 0.00000 0.00000 -0.00002 -0.00002 2.90002 D4 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D5 -0.09749 0.00000 0.00000 -0.00004 -0.00004 -0.09753 D6 -2.78350 0.00000 0.00000 0.00000 0.00000 -2.78350 D7 1.76006 0.00000 0.00000 -0.00013 -0.00013 1.75993 D8 -2.99630 0.00000 0.00000 0.00001 0.00001 -2.99630 D9 0.60088 0.00000 0.00000 0.00005 0.00005 0.60092 D10 -1.13875 0.00000 0.00000 -0.00008 -0.00008 -1.13883 D11 2.99634 0.00000 0.00000 -0.00005 -0.00005 2.99630 D12 -0.60097 0.00000 0.00000 0.00005 0.00005 -0.60093 D13 1.13888 0.00000 0.00000 -0.00004 -0.00004 1.13883 D14 0.09755 0.00000 0.00000 -0.00001 -0.00001 0.09754 D15 2.78342 0.00000 0.00000 0.00008 0.00008 2.78350 D16 -1.75991 0.00000 0.00000 -0.00001 -0.00001 -1.75993 D17 0.56940 0.00000 0.00000 -0.00019 -0.00019 0.56921 D18 -1.53576 0.00000 0.00000 -0.00021 -0.00021 -1.53597 D19 2.75025 0.00000 0.00000 -0.00021 -0.00021 2.75004 D20 -3.01189 0.00000 0.00000 -0.00011 -0.00011 -3.01200 D21 1.16613 0.00000 0.00000 -0.00013 -0.00013 1.16600 D22 -0.83105 0.00000 0.00000 -0.00012 -0.00012 -0.83118 D23 -1.22208 0.00000 0.00000 -0.00011 -0.00011 -1.22219 D24 2.95595 0.00000 0.00000 -0.00013 -0.00013 2.95582 D25 0.95876 0.00000 0.00000 -0.00012 -0.00012 0.95864 D26 -0.98654 0.00000 0.00000 0.00002 0.00002 -0.98652 D27 1.25620 0.00000 0.00000 0.00002 0.00002 1.25621 D28 -3.02081 0.00000 0.00000 0.00001 0.00001 -3.02080 D29 -3.11380 0.00000 0.00000 0.00004 0.00004 -3.11376 D30 -0.87106 0.00000 0.00000 0.00004 0.00004 -0.87103 D31 1.13511 0.00000 0.00000 0.00003 0.00003 1.13514 D32 1.13271 0.00000 0.00000 0.00003 0.00003 1.13274 D33 -2.90774 0.00000 0.00000 0.00003 0.00003 -2.90771 D34 -0.90157 0.00000 0.00000 0.00002 0.00002 -0.90154 D35 -2.74981 0.00000 0.00000 -0.00022 -0.00022 -2.75003 D36 1.53620 0.00000 0.00000 -0.00022 -0.00022 1.53598 D37 -0.56901 0.00000 0.00000 -0.00019 -0.00019 -0.56920 D38 0.83136 0.00000 0.00000 -0.00018 -0.00018 0.83118 D39 -1.16582 0.00000 0.00000 -0.00018 -0.00018 -1.16600 D40 3.01216 0.00000 0.00000 -0.00015 -0.00015 3.01200 D41 -0.95849 0.00000 0.00000 -0.00015 -0.00015 -0.95864 D42 -2.95566 0.00000 0.00000 -0.00015 -0.00015 -2.95582 D43 1.22231 0.00000 0.00000 -0.00013 -0.00013 1.22219 D44 -1.25627 0.00000 0.00000 0.00006 0.00006 -1.25622 D45 0.98648 0.00000 0.00000 0.00004 0.00004 0.98652 D46 3.02073 0.00000 0.00000 0.00007 0.00007 3.02080 D47 0.87098 0.00000 0.00000 0.00004 0.00004 0.87102 D48 3.11373 0.00000 0.00000 0.00002 0.00002 3.11376 D49 -1.13519 0.00000 0.00000 0.00005 0.00005 -1.13514 D50 2.90765 0.00000 0.00000 0.00006 0.00006 2.90771 D51 -1.13279 0.00000 0.00000 0.00005 0.00005 -1.13274 D52 0.90147 0.00000 0.00000 0.00007 0.00007 0.90154 D53 1.77148 0.00000 0.00000 -0.00024 -0.00024 1.77124 D54 -2.49197 0.00000 0.00000 -0.00026 -0.00026 -2.49223 D55 -0.42004 0.00000 0.00000 -0.00027 -0.00027 -0.42031 D56 -0.00025 0.00000 0.00000 0.00025 0.00025 0.00000 D57 2.08889 0.00000 0.00000 0.00029 0.00029 2.08918 D58 -2.16028 0.00000 0.00000 0.00029 0.00029 -2.16000 D59 2.15970 0.00000 0.00000 0.00029 0.00029 2.15999 D60 -2.03435 0.00000 0.00000 0.00033 0.00033 -2.03402 D61 -0.00034 0.00000 0.00000 0.00033 0.00033 0.00000 D62 -2.08948 0.00000 0.00000 0.00029 0.00029 -2.08919 D63 -0.00034 0.00000 0.00000 0.00033 0.00033 0.00000 D64 2.03367 0.00000 0.00000 0.00033 0.00033 2.03401 D65 0.45428 0.00000 0.00000 0.00015 0.00015 0.45443 D66 -1.26800 0.00000 0.00000 0.00023 0.00023 -1.26777 D67 -1.77111 0.00000 0.00000 -0.00013 -0.00013 -1.77124 D68 0.42048 0.00000 0.00000 -0.00016 -0.00016 0.42032 D69 2.49239 0.00000 0.00000 -0.00015 -0.00015 2.49224 D70 -0.45446 0.00000 0.00000 0.00003 0.00003 -0.45443 D71 1.26758 0.00000 0.00000 0.00019 0.00019 1.26777 D72 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D73 -1.76584 0.00000 0.00000 0.00006 0.00006 -1.76579 D74 2.00972 0.00000 0.00000 0.00003 0.00003 2.00976 D75 1.76581 0.00000 0.00000 -0.00003 -0.00003 1.76578 D76 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D77 -2.50767 0.00000 0.00000 0.00002 0.00002 -2.50765 D78 -2.00971 0.00000 0.00000 -0.00004 -0.00004 -2.00976 D79 2.50761 0.00000 0.00000 0.00003 0.00003 2.50764 D80 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D81 -1.91002 0.00000 0.00000 0.00001 0.00001 -1.91001 D82 2.69577 0.00000 0.00000 0.00003 0.00003 2.69580 D83 0.09888 0.00000 0.00000 0.00004 0.00004 0.09892 D84 1.91006 0.00000 0.00000 -0.00005 -0.00005 1.91001 D85 -0.09887 0.00000 0.00000 -0.00005 -0.00005 -0.09893 D86 -2.69571 0.00000 0.00000 -0.00008 -0.00008 -2.69579 D87 -0.15832 0.00000 0.00000 -0.00007 -0.00007 -0.15839 D88 1.92728 0.00000 0.00000 -0.00008 -0.00008 1.92720 D89 -2.24084 0.00000 0.00000 -0.00007 -0.00007 -2.24092 D90 0.15831 0.00000 0.00000 0.00008 0.00008 0.15839 D91 -1.92728 0.00000 0.00000 0.00008 0.00008 -1.92720 D92 2.24084 0.00000 0.00000 0.00008 0.00008 2.24092 D93 -0.48233 0.00000 0.00000 0.00001 0.00001 -0.48232 D94 -1.57645 0.00000 0.00000 -0.00001 -0.00001 -1.57646 D95 1.57645 0.00000 0.00000 0.00000 0.00000 1.57646 D96 0.48233 0.00000 0.00000 -0.00001 -0.00001 0.48232 D97 -2.59453 0.00000 0.00000 0.00000 0.00000 -2.59452 D98 2.59453 0.00000 0.00000 -0.00001 -0.00001 2.59452 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000451 0.001800 YES RMS Displacement 0.000084 0.001200 YES Predicted change in Energy=-2.078662D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0883 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4078 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3866 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0883 -DE/DX = 0.0 ! ! R5 R(3,5) 1.3866 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0891 -DE/DX = 0.0 ! ! R7 R(5,12) 1.5151 -DE/DX = 0.0 ! ! R8 R(5,17) 2.3155 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0891 -DE/DX = 0.0 ! ! R10 R(7,9) 1.5151 -DE/DX = 0.0 ! ! R11 R(7,15) 2.3157 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0955 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0989 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5582 -DE/DX = 0.0 ! ! R15 R(10,22) 2.35 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0989 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0955 -DE/DX = 0.0 ! ! R18 R(14,22) 2.3503 -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(15,19) 1.3929 -DE/DX = 0.0 ! ! R22 R(17,18) 1.0773 -DE/DX = 0.0 ! ! R23 R(17,20) 1.3929 -DE/DX = 0.0 ! ! R24 R(19,21) 1.4244 -DE/DX = 0.0 ! ! R25 R(20,21) 1.4244 -DE/DX = 0.0 ! ! R26 R(21,22) 1.0987 -DE/DX = 0.0 ! ! R27 R(21,23) 1.098 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.7791 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.2855 -DE/DX = 0.0 ! ! A3 A(3,1,7) 118.4544 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.7791 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.4535 -DE/DX = 0.0 ! ! A6 A(4,3,5) 120.2862 -DE/DX = 0.0 ! ! A7 A(3,5,6) 119.2227 -DE/DX = 0.0 ! ! A8 A(3,5,12) 120.2488 -DE/DX = 0.0 ! ! A9 A(3,5,17) 98.9719 -DE/DX = 0.0 ! ! A10 A(6,5,12) 115.5326 -DE/DX = 0.0 ! ! A11 A(6,5,17) 99.6494 -DE/DX = 0.0 ! ! A12 A(12,5,17) 93.7271 -DE/DX = 0.0 ! ! A13 A(1,7,8) 119.2216 -DE/DX = 0.0 ! ! A14 A(1,7,9) 120.2528 -DE/DX = 0.0 ! ! A15 A(1,7,15) 98.9687 -DE/DX = 0.0 ! ! A16 A(8,7,9) 115.533 -DE/DX = 0.0 ! ! A17 A(8,7,15) 99.6554 -DE/DX = 0.0 ! ! A18 A(9,7,15) 93.7171 -DE/DX = 0.0 ! ! A19 A(7,9,10) 109.4902 -DE/DX = 0.0 ! ! A20 A(7,9,11) 107.6877 -DE/DX = 0.0 ! ! A21 A(7,9,12) 112.7299 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.6688 -DE/DX = 0.0 ! ! A23 A(10,9,12) 111.6654 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.2795 -DE/DX = 0.0 ! ! A25 A(9,10,22) 123.5195 -DE/DX = 0.0 ! ! A26 A(5,12,9) 112.7311 -DE/DX = 0.0 ! ! A27 A(5,12,13) 107.6835 -DE/DX = 0.0 ! ! A28 A(5,12,14) 109.4939 -DE/DX = 0.0 ! ! A29 A(9,12,13) 109.2789 -DE/DX = 0.0 ! ! A30 A(9,12,14) 111.6644 -DE/DX = 0.0 ! ! A31 A(13,12,14) 105.6694 -DE/DX = 0.0 ! ! A32 A(12,14,22) 123.5061 -DE/DX = 0.0 ! ! A33 A(7,15,16) 88.4733 -DE/DX = 0.0 ! ! A34 A(7,15,17) 106.8151 -DE/DX = 0.0 ! ! A35 A(7,15,19) 106.8887 -DE/DX = 0.0 ! ! A36 A(16,15,17) 127.1134 -DE/DX = 0.0 ! ! A37 A(16,15,19) 114.278 -DE/DX = 0.0 ! ! A38 A(17,15,19) 108.992 -DE/DX = 0.0 ! ! A39 A(5,17,15) 106.8174 -DE/DX = 0.0 ! ! A40 A(5,17,18) 88.4754 -DE/DX = 0.0 ! ! A41 A(5,17,20) 106.8863 -DE/DX = 0.0 ! ! A42 A(15,17,18) 127.1114 -DE/DX = 0.0 ! ! A43 A(15,17,20) 108.9929 -DE/DX = 0.0 ! ! A44 A(18,17,20) 114.2775 -DE/DX = 0.0 ! ! A45 A(15,19,21) 106.8826 -DE/DX = 0.0 ! ! A46 A(17,20,21) 106.8822 -DE/DX = 0.0 ! ! A47 A(19,21,20) 107.3906 -DE/DX = 0.0 ! ! A48 A(19,21,22) 109.8869 -DE/DX = 0.0 ! ! A49 A(19,21,23) 109.7872 -DE/DX = 0.0 ! ! A50 A(20,21,22) 109.8868 -DE/DX = 0.0 ! ! A51 A(20,21,23) 109.7874 -DE/DX = 0.0 ! ! A52 A(22,21,23) 110.0603 -DE/DX = 0.0 ! ! A53 A(10,22,14) 60.4778 -DE/DX = 0.0 ! ! A54 A(10,22,21) 104.4987 -DE/DX = 0.0 ! ! A55 A(14,22,21) 104.507 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.0019 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -166.1628 -DE/DX = 0.0 ! ! D3 D(7,1,3,4) 166.1601 -DE/DX = 0.0 ! ! D4 D(7,1,3,5) -0.0009 -DE/DX = 0.0 ! ! D5 D(2,1,7,8) -5.586 -DE/DX = 0.0 ! ! D6 D(2,1,7,9) -159.4828 -DE/DX = 0.0 ! ! D7 D(2,1,7,15) 100.8439 -DE/DX = 0.0 ! ! D8 D(3,1,7,8) -171.6756 -DE/DX = 0.0 ! ! D9 D(3,1,7,9) 34.4276 -DE/DX = 0.0 ! ! D10 D(3,1,7,15) -65.2457 -DE/DX = 0.0 ! ! D11 D(1,3,5,6) 171.6779 -DE/DX = 0.0 ! ! D12 D(1,3,5,12) -34.4333 -DE/DX = 0.0 ! ! D13 D(1,3,5,17) 65.2529 -DE/DX = 0.0 ! ! D14 D(4,3,5,6) 5.5894 -DE/DX = 0.0 ! ! D15 D(4,3,5,12) 159.4781 -DE/DX = 0.0 ! ! D16 D(4,3,5,17) -100.8357 -DE/DX = 0.0 ! ! D17 D(3,5,12,9) 32.6245 -DE/DX = 0.0 ! ! D18 D(3,5,12,13) -87.9924 -DE/DX = 0.0 ! ! D19 D(3,5,12,14) 157.5775 -DE/DX = 0.0 ! ! D20 D(6,5,12,9) -172.5688 -DE/DX = 0.0 ! ! D21 D(6,5,12,13) 66.8144 -DE/DX = 0.0 ! ! D22 D(6,5,12,14) -47.6157 -DE/DX = 0.0 ! ! D23 D(17,5,12,9) -70.02 -DE/DX = 0.0 ! ! D24 D(17,5,12,13) 169.3632 -DE/DX = 0.0 ! ! D25 D(17,5,12,14) 54.9331 -DE/DX = 0.0 ! ! D26 D(3,5,17,15) -56.5243 -DE/DX = 0.0 ! ! D27 D(3,5,17,18) 71.9749 -DE/DX = 0.0 ! ! D28 D(3,5,17,20) -173.0797 -DE/DX = 0.0 ! ! D29 D(6,5,17,15) -178.4075 -DE/DX = 0.0 ! ! D30 D(6,5,17,18) -49.9083 -DE/DX = 0.0 ! ! D31 D(6,5,17,20) 65.0371 -DE/DX = 0.0 ! ! D32 D(12,5,17,15) 64.8993 -DE/DX = 0.0 ! ! D33 D(12,5,17,18) -166.6015 -DE/DX = 0.0 ! ! D34 D(12,5,17,20) -51.6561 -DE/DX = 0.0 ! ! D35 D(1,7,9,10) -157.5526 -DE/DX = 0.0 ! ! D36 D(1,7,9,11) 88.0177 -DE/DX = 0.0 ! ! D37 D(1,7,9,12) -32.6019 -DE/DX = 0.0 ! ! D38 D(8,7,9,10) 47.6333 -DE/DX = 0.0 ! ! D39 D(8,7,9,11) -66.7964 -DE/DX = 0.0 ! ! D40 D(8,7,9,12) 172.5839 -DE/DX = 0.0 ! ! D41 D(15,7,9,10) -54.9172 -DE/DX = 0.0 ! ! D42 D(15,7,9,11) -169.3469 -DE/DX = 0.0 ! ! D43 D(15,7,9,12) 70.0334 -DE/DX = 0.0 ! ! D44 D(1,7,15,16) -71.9791 -DE/DX = 0.0 ! ! D45 D(1,7,15,17) 56.5209 -DE/DX = 0.0 ! ! D46 D(1,7,15,19) 173.0754 -DE/DX = 0.0 ! ! D47 D(8,7,15,16) 49.9038 -DE/DX = 0.0 ! ! D48 D(8,7,15,17) 178.4038 -DE/DX = 0.0 ! ! D49 D(8,7,15,19) -65.0418 -DE/DX = 0.0 ! ! D50 D(9,7,15,16) 166.596 -DE/DX = 0.0 ! ! D51 D(9,7,15,17) -64.904 -DE/DX = 0.0 ! ! D52 D(9,7,15,19) 51.6505 -DE/DX = 0.0 ! ! D53 D(7,9,10,22) 101.4984 -DE/DX = 0.0 ! ! D54 D(11,9,10,22) -142.7793 -DE/DX = 0.0 ! ! D55 D(12,9,10,22) -24.0667 -DE/DX = 0.0 ! ! D56 D(7,9,12,5) -0.0143 -DE/DX = 0.0 ! ! D57 D(7,9,12,13) 119.6847 -DE/DX = 0.0 ! ! D58 D(7,9,12,14) -123.7752 -DE/DX = 0.0 ! ! D59 D(10,9,12,5) 123.7414 -DE/DX = 0.0 ! ! D60 D(10,9,12,13) -116.5595 -DE/DX = 0.0 ! ! D61 D(10,9,12,14) -0.0194 -DE/DX = 0.0 ! ! D62 D(11,9,12,5) -119.7183 -DE/DX = 0.0 ! ! D63 D(11,9,12,13) -0.0193 -DE/DX = 0.0 ! ! D64 D(11,9,12,14) 116.5209 -DE/DX = 0.0 ! ! D65 D(9,10,22,14) 26.0282 -DE/DX = 0.0 ! ! D66 D(9,10,22,21) -72.6512 -DE/DX = 0.0 ! ! D67 D(5,12,14,22) -101.4772 -DE/DX = 0.0 ! ! D68 D(9,12,14,22) 24.0915 -DE/DX = 0.0 ! ! D69 D(13,12,14,22) 142.8032 -DE/DX = 0.0 ! ! D70 D(12,14,22,10) -26.0386 -DE/DX = 0.0 ! ! D71 D(12,14,22,21) 72.6269 -DE/DX = 0.0 ! ! D72 D(7,15,17,5) 0.0009 -DE/DX = 0.0 ! ! D73 D(7,15,17,18) -101.1754 -DE/DX = 0.0 ! ! D74 D(7,15,17,20) 115.1486 -DE/DX = 0.0 ! ! D75 D(16,15,17,5) 101.1735 -DE/DX = 0.0 ! ! D76 D(16,15,17,18) -0.0029 -DE/DX = 0.0 ! ! D77 D(16,15,17,20) -143.6788 -DE/DX = 0.0 ! ! D78 D(19,15,17,5) -115.148 -DE/DX = 0.0 ! ! D79 D(19,15,17,18) 143.6756 -DE/DX = 0.0 ! ! D80 D(19,15,17,20) -0.0003 -DE/DX = 0.0 ! ! D81 D(7,15,19,21) -109.4359 -DE/DX = 0.0 ! ! D82 D(16,15,19,21) 154.4564 -DE/DX = 0.0 ! ! D83 D(17,15,19,21) 5.6655 -DE/DX = 0.0 ! ! D84 D(5,17,20,21) 109.4382 -DE/DX = 0.0 ! ! D85 D(15,17,20,21) -5.6651 -DE/DX = 0.0 ! ! D86 D(18,17,20,21) -154.453 -DE/DX = 0.0 ! ! D87 D(15,19,21,20) -9.0708 -DE/DX = 0.0 ! ! D88 D(15,19,21,22) 110.4249 -DE/DX = 0.0 ! ! D89 D(15,19,21,23) -128.3908 -DE/DX = 0.0 ! ! D90 D(17,20,21,19) 9.0706 -DE/DX = 0.0 ! ! D91 D(17,20,21,22) -110.4253 -DE/DX = 0.0 ! ! D92 D(17,20,21,23) 128.3904 -DE/DX = 0.0 ! ! D93 D(19,21,22,10) -27.6353 -DE/DX = 0.0 ! ! D94 D(19,21,22,14) -90.3242 -DE/DX = 0.0 ! ! D95 D(20,21,22,10) 90.3242 -DE/DX = 0.0 ! ! D96 D(20,21,22,14) 27.6353 -DE/DX = 0.0 ! ! D97 D(23,21,22,10) -148.6554 -DE/DX = 0.0 ! ! 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IF YOU GIVE A BOY AND A PIG EVERYTHING THEY WANT, YOU'LL GET A BAD BOY AND A GOOD PIG. Job cpu time: 0 days 0 hours 9 minutes 56.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 15:25:58 2017.