Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7200. 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 23-Jan-2017 ****************************************** %chk=H:\Desktop\labs\year_3\Comp_TS\exercise\exercise 2\exo_TS_b3lyp_631Gd.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.09353 1.35479 0.10133 C -2.02323 0.70374 -0.70231 C -2.02373 -0.7026 -0.70271 C -1.09472 -1.35482 0.10065 C -0.7033 -0.77103 1.43416 C -0.70299 0.76994 1.43469 H -0.93391 2.42866 0.00889 H -2.61772 1.24928 -1.42821 H -2.61856 -1.24727 -1.429 H -0.93545 -2.42863 0.00728 H -1.42191 -1.14289 2.19423 H 0.28836 1.15951 1.74197 H 0.28808 -1.16119 1.74065 H -1.42188 1.14157 2.19461 C 0.62826 0.70087 -0.99584 O 1.69749 1.16492 -0.19811 C 2.36132 -0.00047 0.35912 C 0.62825 -0.69998 -0.99666 H 0.36848 1.41732 -1.75183 H 3.40328 -0.00044 0.01224 H 2.21831 -0.00106 1.44734 H 0.36768 -1.41579 -1.75291 O 1.69717 -1.16513 -0.19937 Add virtual bond connecting atoms C15 and C1 Dist= 4.05D+00. Add virtual bond connecting atoms C18 and C4 Dist= 4.05D+00. Add virtual bond connecting atoms H21 and H12 Dist= 4.29D+00. Add virtual bond connecting atoms H21 and H13 Dist= 4.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3907 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5075 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0896 calculate D2E/DX2 analytically ! ! R4 R(1,15) 2.1438 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4063 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0853 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3906 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.0854 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5074 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0896 calculate D2E/DX2 analytically ! ! R11 R(4,18) 2.1451 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.541 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.1101 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.1086 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.1086 calculate D2E/DX2 analytically ! ! R16 R(6,14) 1.1101 calculate D2E/DX2 analytically ! ! R17 R(12,21) 2.2712 calculate D2E/DX2 analytically ! ! R18 R(13,21) 2.2711 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4124 calculate D2E/DX2 analytically ! ! R20 R(15,18) 1.4008 calculate D2E/DX2 analytically ! ! R21 R(15,19) 1.0735 calculate D2E/DX2 analytically ! ! R22 R(16,17) 1.4523 calculate D2E/DX2 analytically ! ! R23 R(17,20) 1.0982 calculate D2E/DX2 analytically ! ! R24 R(17,21) 1.0976 calculate D2E/DX2 analytically ! ! R25 R(17,23) 1.4524 calculate D2E/DX2 analytically ! ! R26 R(18,22) 1.0734 calculate D2E/DX2 analytically ! ! R27 R(18,23) 1.4123 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.1782 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.6836 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 95.6456 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 114.8006 calculate D2E/DX2 analytically ! ! A5 A(6,1,15) 97.2538 calculate D2E/DX2 analytically ! ! A6 A(7,1,15) 98.022 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 117.9398 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 121.1552 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 120.1495 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 117.9444 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 120.1465 calculate D2E/DX2 analytically ! ! A12 A(4,3,9) 121.1545 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.191 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 120.6889 calculate D2E/DX2 analytically ! ! A15 A(3,4,18) 95.6177 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 114.8053 calculate D2E/DX2 analytically ! ! A17 A(5,4,18) 97.2233 calculate D2E/DX2 analytically ! ! A18 A(10,4,18) 98.0252 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 112.8075 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 107.9307 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 109.9063 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 109.5644 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 110.5896 calculate D2E/DX2 analytically ! ! A24 A(11,5,13) 105.7651 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 112.8065 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 109.9078 calculate D2E/DX2 analytically ! ! A27 A(1,6,14) 107.9286 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 110.5903 calculate D2E/DX2 analytically ! ! A29 A(5,6,14) 109.5645 calculate D2E/DX2 analytically ! ! A30 A(12,6,14) 105.7659 calculate D2E/DX2 analytically ! ! A31 A(6,12,21) 122.9807 calculate D2E/DX2 analytically ! ! A32 A(5,13,21) 122.995 calculate D2E/DX2 analytically ! ! A33 A(1,15,16) 102.6342 calculate D2E/DX2 analytically ! ! A34 A(1,15,18) 107.7775 calculate D2E/DX2 analytically ! ! A35 A(1,15,19) 87.8498 calculate D2E/DX2 analytically ! ! A36 A(16,15,18) 109.201 calculate D2E/DX2 analytically ! ! A37 A(16,15,19) 111.2031 calculate D2E/DX2 analytically ! ! A38 A(18,15,19) 131.8367 calculate D2E/DX2 analytically ! ! A39 A(15,16,17) 107.402 calculate D2E/DX2 analytically ! ! A40 A(16,17,20) 108.207 calculate D2E/DX2 analytically ! ! A41 A(16,17,21) 108.7409 calculate D2E/DX2 analytically ! ! A42 A(16,17,23) 106.6731 calculate D2E/DX2 analytically ! ! A43 A(20,17,21) 115.9002 calculate D2E/DX2 analytically ! ! A44 A(20,17,23) 108.2054 calculate D2E/DX2 analytically ! ! A45 A(21,17,23) 108.7379 calculate D2E/DX2 analytically ! ! A46 A(4,18,15) 107.7567 calculate D2E/DX2 analytically ! ! A47 A(4,18,22) 87.8138 calculate D2E/DX2 analytically ! ! A48 A(4,18,23) 102.6262 calculate D2E/DX2 analytically ! ! A49 A(15,18,22) 131.8571 calculate D2E/DX2 analytically ! ! A50 A(15,18,23) 109.2092 calculate D2E/DX2 analytically ! ! A51 A(22,18,23) 111.2121 calculate D2E/DX2 analytically ! ! A52 A(12,21,13) 61.4489 calculate D2E/DX2 analytically ! ! A53 A(12,21,17) 103.831 calculate D2E/DX2 analytically ! ! A54 A(13,21,17) 103.8315 calculate D2E/DX2 analytically ! ! A55 A(17,23,18) 107.4015 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -35.3161 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 154.6282 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 169.28 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.7757 calculate D2E/DX2 analytically ! ! D5 D(15,1,2,3) 66.4699 calculate D2E/DX2 analytically ! ! D6 D(15,1,2,8) -103.5858 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 33.6534 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) 157.5736 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,14) -87.5352 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -169.5699 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,12) -45.6496 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,14) 69.2415 calculate D2E/DX2 analytically ! ! D13 D(15,1,6,5) -67.2255 calculate D2E/DX2 analytically ! ! D14 D(15,1,6,12) 56.6947 calculate D2E/DX2 analytically ! ! D15 D(15,1,6,14) 171.5859 calculate D2E/DX2 analytically ! ! D16 D(2,1,15,16) -173.4617 calculate D2E/DX2 analytically ! ! D17 D(2,1,15,18) -58.2593 calculate D2E/DX2 analytically ! ! D18 D(2,1,15,19) 75.2847 calculate D2E/DX2 analytically ! ! D19 D(6,1,15,16) -52.0086 calculate D2E/DX2 analytically ! ! D20 D(6,1,15,18) 63.1937 calculate D2E/DX2 analytically ! ! D21 D(6,1,15,19) -163.2622 calculate D2E/DX2 analytically ! ! D22 D(7,1,15,16) 64.4123 calculate D2E/DX2 analytically ! ! D23 D(7,1,15,18) 179.6146 calculate D2E/DX2 analytically ! ! D24 D(7,1,15,19) -46.8413 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) 0.0108 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,9) -170.1547 calculate D2E/DX2 analytically ! ! D27 D(8,2,3,4) 170.1705 calculate D2E/DX2 analytically ! ! D28 D(8,2,3,9) 0.005 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) 35.2866 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,10) -169.2468 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,18) -66.4492 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,5) -154.652 calculate D2E/DX2 analytically ! ! D33 D(9,3,4,10) 0.8146 calculate D2E/DX2 analytically ! ! D34 D(9,3,4,18) 103.6122 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) -33.6039 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) 87.5866 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,13) -157.5228 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) 169.56 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) -69.2495 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,13) 45.6411 calculate D2E/DX2 analytically ! ! D41 D(18,4,5,6) 67.2263 calculate D2E/DX2 analytically ! ! D42 D(18,4,5,11) -171.5832 calculate D2E/DX2 analytically ! ! D43 D(18,4,5,13) -56.6926 calculate D2E/DX2 analytically ! ! D44 D(3,4,18,15) 58.2653 calculate D2E/DX2 analytically ! ! D45 D(3,4,18,22) -75.2809 calculate D2E/DX2 analytically ! ! D46 D(3,4,18,23) 173.4648 calculate D2E/DX2 analytically ! ! D47 D(5,4,18,15) -63.1891 calculate D2E/DX2 analytically ! ! D48 D(5,4,18,22) 163.2646 calculate D2E/DX2 analytically ! ! D49 D(5,4,18,23) 52.0104 calculate D2E/DX2 analytically ! ! D50 D(10,4,18,15) -179.6089 calculate D2E/DX2 analytically ! ! D51 D(10,4,18,22) 46.8449 calculate D2E/DX2 analytically ! ! D52 D(10,4,18,23) -64.4094 calculate D2E/DX2 analytically ! ! D53 D(4,5,6,1) -0.0287 calculate D2E/DX2 analytically ! ! D54 D(4,5,6,12) -123.5719 calculate D2E/DX2 analytically ! ! D55 D(4,5,6,14) 120.2256 calculate D2E/DX2 analytically ! ! D56 D(11,5,6,1) -120.2862 calculate D2E/DX2 analytically ! ! D57 D(11,5,6,12) 116.1706 calculate D2E/DX2 analytically ! ! D58 D(11,5,6,14) -0.0319 calculate D2E/DX2 analytically ! ! D59 D(13,5,6,1) 123.5127 calculate D2E/DX2 analytically ! ! D60 D(13,5,6,12) -0.0305 calculate D2E/DX2 analytically ! ! D61 D(13,5,6,14) -116.233 calculate D2E/DX2 analytically ! ! D62 D(4,5,13,21) 98.6691 calculate D2E/DX2 analytically ! ! D63 D(6,5,13,21) -26.5312 calculate D2E/DX2 analytically ! ! D64 D(11,5,13,21) -145.0699 calculate D2E/DX2 analytically ! ! D65 D(1,6,12,21) -98.626 calculate D2E/DX2 analytically ! ! D66 D(5,6,12,21) 26.5746 calculate D2E/DX2 analytically ! ! D67 D(14,6,12,21) 145.1144 calculate D2E/DX2 analytically ! ! D68 D(6,12,21,13) -29.1394 calculate D2E/DX2 analytically ! ! D69 D(6,12,21,17) 69.2751 calculate D2E/DX2 analytically ! ! D70 D(5,13,21,12) 29.1213 calculate D2E/DX2 analytically ! ! D71 D(5,13,21,17) -69.2923 calculate D2E/DX2 analytically ! ! D72 D(1,15,16,17) 112.0842 calculate D2E/DX2 analytically ! ! D73 D(18,15,16,17) -2.0825 calculate D2E/DX2 analytically ! ! D74 D(19,15,16,17) -155.2956 calculate D2E/DX2 analytically ! ! D75 D(1,15,18,4) -0.0039 calculate D2E/DX2 analytically ! ! D76 D(1,15,18,22) 103.4767 calculate D2E/DX2 analytically ! ! D77 D(1,15,18,23) -110.7747 calculate D2E/DX2 analytically ! ! D78 D(16,15,18,4) 110.7826 calculate D2E/DX2 analytically ! ! D79 D(16,15,18,22) -145.7368 calculate D2E/DX2 analytically ! ! D80 D(16,15,18,23) 0.0118 calculate D2E/DX2 analytically ! ! D81 D(19,15,18,4) -103.5463 calculate D2E/DX2 analytically ! ! D82 D(19,15,18,22) -0.0657 calculate D2E/DX2 analytically ! ! D83 D(19,15,18,23) 145.6829 calculate D2E/DX2 analytically ! ! D84 D(15,16,17,20) 119.5044 calculate D2E/DX2 analytically ! ! D85 D(15,16,17,21) -113.8285 calculate D2E/DX2 analytically ! ! D86 D(15,16,17,23) 3.2832 calculate D2E/DX2 analytically ! ! D87 D(16,17,21,12) 26.143 calculate D2E/DX2 analytically ! ! D88 D(16,17,21,13) 89.6367 calculate D2E/DX2 analytically ! ! D89 D(20,17,21,12) 148.252 calculate D2E/DX2 analytically ! ! D90 D(20,17,21,13) -148.2544 calculate D2E/DX2 analytically ! ! D91 D(23,17,21,12) -89.6435 calculate D2E/DX2 analytically ! ! D92 D(23,17,21,13) -26.1499 calculate D2E/DX2 analytically ! ! D93 D(16,17,23,18) -3.2762 calculate D2E/DX2 analytically ! ! D94 D(20,17,23,18) -119.4984 calculate D2E/DX2 analytically ! ! D95 D(21,17,23,18) 113.8375 calculate D2E/DX2 analytically ! ! D96 D(4,18,23,17) -112.0789 calculate D2E/DX2 analytically ! ! D97 D(15,18,23,17) 2.0636 calculate D2E/DX2 analytically ! ! D98 D(22,18,23,17) 155.3415 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 -1.093529 1.354790 0.101327 2 6 0 -2.023234 0.703742 -0.702306 3 6 0 -2.023726 -0.702601 -0.702707 4 6 0 -1.094720 -1.354819 0.100650 5 6 0 -0.703296 -0.771027 1.434161 6 6 0 -0.702990 0.769937 1.434687 7 1 0 -0.933913 2.428657 0.008890 8 1 0 -2.617724 1.249277 -1.428209 9 1 0 -2.618560 -1.247265 -1.429004 10 1 0 -0.935451 -2.428628 0.007277 11 1 0 -1.421908 -1.142889 2.194232 12 1 0 0.288360 1.159505 1.741968 13 1 0 0.288076 -1.161189 1.740652 14 1 0 -1.421876 1.141567 2.194609 15 6 0 0.628255 0.700869 -0.995841 16 8 0 1.697494 1.164921 -0.198114 17 6 0 2.361317 -0.000472 0.359124 18 6 0 0.628245 -0.699979 -0.996663 19 1 0 0.368475 1.417318 -1.751827 20 1 0 3.403281 -0.000442 0.012236 21 1 0 2.218308 -0.001064 1.447340 22 1 0 0.367683 -1.415786 -1.752913 23 8 0 1.697171 -1.165134 -0.199366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390698 0.000000 3 C 2.396788 1.406343 0.000000 4 C 2.709609 2.396779 1.390620 0.000000 5 C 2.539257 2.912331 2.512851 1.507408 0.000000 6 C 1.507456 2.512800 2.912244 2.539231 1.540964 7 H 1.089593 2.160498 3.390994 3.788003 3.510350 8 H 2.161894 1.085340 2.165413 3.382051 3.992471 9 H 3.382059 2.165394 1.085354 2.161827 3.477464 10 H 3.787887 3.390947 2.160460 1.089565 2.199440 11 H 3.275131 3.487344 2.991370 2.129566 1.110132 12 H 2.153940 3.394947 3.845727 3.305852 2.192049 13 H 3.305506 3.845538 3.394810 2.153886 1.108594 14 H 2.129579 2.990893 3.486778 3.274697 2.180058 15 C 2.143812 2.667689 3.014740 2.897721 3.137581 16 O 2.813454 3.782950 4.194011 3.772905 3.489414 17 C 3.720102 4.565834 4.566078 3.720921 3.337860 18 C 2.896923 3.014535 2.668214 2.145115 2.772536 19 H 2.361259 2.707574 3.364125 3.641065 4.010993 20 H 4.697435 5.518470 5.518748 4.698315 4.413575 21 H 3.823396 4.807121 4.807256 3.823922 3.021388 22 H 3.639978 3.363430 2.707472 2.361786 3.423471 23 O 3.772060 4.193693 3.783168 2.814364 2.930183 6 7 8 9 10 6 C 0.000000 7 H 2.199449 0.000000 8 H 3.477376 2.508268 0.000000 9 H 3.992398 4.291617 2.496542 0.000000 10 H 3.510321 4.857286 4.291579 2.508262 0.000000 11 H 2.180058 4.215424 4.502723 3.817160 2.583126 12 H 1.108585 2.471489 4.301558 4.929279 4.169120 13 H 2.192048 4.168843 4.929067 4.301472 2.471439 14 H 1.110129 2.583036 3.816604 4.502126 4.215130 15 C 2.772084 2.536751 3.320252 3.811124 3.639392 16 O 2.929910 2.926462 4.487912 5.095297 4.459616 17 C 3.337715 4.108756 5.435741 5.436090 4.109552 18 C 3.137563 3.638659 3.810793 3.320871 2.537965 19 H 3.423596 2.412290 3.008380 4.015793 4.425604 20 H 4.413424 4.971095 6.315788 6.316194 4.971992 21 H 3.021355 4.231924 5.763622 5.763824 4.232380 22 H 4.010551 4.424686 4.015053 3.008482 2.412939 23 O 3.489327 4.458846 5.094875 4.488239 2.927425 11 12 13 14 15 11 H 0.000000 12 H 2.903546 0.000000 13 H 1.769213 2.320694 0.000000 14 H 2.284456 1.769212 2.903911 0.000000 15 C 4.216536 2.796690 3.327368 3.817882 0.000000 16 O 4.558506 2.397834 3.340069 3.931430 1.412439 17 C 4.357239 2.748628 2.748493 4.357271 2.308964 18 C 3.818522 3.327657 2.796663 4.216456 1.400848 19 H 5.033042 3.504210 4.341955 4.342321 1.073452 20 H 5.417448 3.747023 3.746900 5.417479 3.034605 21 H 3.887516 2.271217 2.271061 3.887796 2.998352 22 H 4.342472 4.341959 3.503734 5.032445 2.263025 23 O 3.931725 3.340280 2.397756 4.558557 2.293234 16 17 18 19 20 16 O 0.000000 17 C 1.452348 0.000000 18 C 2.293213 2.308897 0.000000 19 H 2.060102 3.230737 2.262896 0.000000 20 H 2.076542 1.098190 3.034478 3.785764 0.000000 21 H 2.082856 1.097573 2.998322 3.958328 1.861098 22 H 3.293303 3.230850 1.073399 2.833104 3.786001 23 O 2.330055 1.452391 1.412322 3.293118 2.076558 21 22 23 21 H 0.000000 22 H 3.958266 0.000000 23 O 2.082855 2.060066 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 -1.093529 1.354790 0.101327 2 6 0 -2.023234 0.703742 -0.702306 3 6 0 -2.023726 -0.702601 -0.702707 4 6 0 -1.094720 -1.354819 0.100650 5 6 0 -0.703296 -0.771027 1.434161 6 6 0 -0.702990 0.769937 1.434687 7 1 0 -0.933913 2.428657 0.008890 8 1 0 -2.617724 1.249277 -1.428209 9 1 0 -2.618560 -1.247265 -1.429004 10 1 0 -0.935451 -2.428628 0.007277 11 1 0 -1.421908 -1.142889 2.194232 12 1 0 0.288360 1.159505 1.741968 13 1 0 0.288076 -1.161189 1.740652 14 1 0 -1.421876 1.141567 2.194609 15 6 0 0.628255 0.700869 -0.995841 16 8 0 1.697494 1.164921 -0.198114 17 6 0 2.361317 -0.000472 0.359124 18 6 0 0.628245 -0.699979 -0.996663 19 1 0 0.368475 1.417318 -1.751827 20 1 0 3.403281 -0.000442 0.012236 21 1 0 2.218308 -0.001064 1.447340 22 1 0 0.367683 -1.415786 -1.752913 23 8 0 1.697171 -1.165134 -0.199366 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000494 1.0978091 1.0231878 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -2.066470359226 2.560182167605 0.191480210731 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 -2.066470359226 2.560182167605 0.191480210731 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 -2.066470359226 2.560182167605 0.191480210731 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.066470359226 2.560182167605 0.191480210731 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -3.823358211995 1.329879774511 -1.327166070619 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -3.823358211995 1.329879774511 -1.327166070619 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -3.823358211995 1.329879774511 -1.327166070619 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -3.823358211995 1.329879774511 -1.327166070619 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -3.824287996988 -1.327723344376 -1.327923850798 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -3.824287996988 -1.327723344376 -1.327923850798 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -3.824287996988 -1.327723344376 -1.327923850798 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -3.824287996988 -1.327723344376 -1.327923850798 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -2.068721099608 -2.560236769563 0.190200866139 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -2.068721099608 -2.560236769563 0.190200866139 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -2.068721099608 -2.560236769563 0.190200866139 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -2.068721099608 -2.560236769563 0.190200866139 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -1.329036921275 -1.457029782053 2.710171451329 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 -1.329036921275 -1.457029782053 2.710171451329 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 -1.329036921275 -1.457029782053 2.710171451329 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -1.329036921275 -1.457029782053 2.710171451329 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -1.328458621540 1.454970158574 2.711165447275 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 -1.328458621540 1.454970158574 2.711165447275 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 -1.328458621540 1.454970158574 2.711165447275 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -1.328458621540 1.454970158574 2.711165447275 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -1.764839802458 4.589496696239 0.016799596185 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -1.764839802458 4.589496696239 0.016799596185 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -4.946781485321 2.360791537211 -2.698923939659 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -4.946781485321 2.360791537211 -2.698923939659 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -4.948361366906 -2.356989122012 -2.700426271934 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -4.948361366906 -2.356989122012 -2.700426271934 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -1.767746338489 -4.589441703091 0.013751467933 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -1.767746338489 -4.589441703091 0.013751467933 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -2.687016807587 -2.159747100976 4.146497482878 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -2.687016807587 -2.159747100976 4.146497482878 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 0.544921391304 2.191146960700 3.291842383114 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 0.544921391304 2.191146960700 3.291842383114 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 0.544384643512 -2.194329137522 3.289355503523 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 0.544384643512 -2.194329137522 3.289355503523 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -2.686956271805 2.157249101650 4.147209909630 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -2.686956271805 2.157249101650 4.147209909630 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 1.187229842282 1.324450516415 -1.881866831035 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 1.187229842282 1.324450516415 -1.881866831035 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 1.187229842282 1.324450516415 -1.881866831035 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 1.187229842282 1.324450516415 -1.881866831035 0.8000000000D+00 0.1000000000D+01 Atom O16 Shell 45 S 6 bf 122 - 122 3.207798735994 2.201381677622 -0.374381272227 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 O16 Shell 46 SP 3 bf 123 - 126 3.207798735994 2.201381677622 -0.374381272227 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 O16 Shell 47 SP 1 bf 127 - 130 3.207798735994 2.201381677622 -0.374381272227 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O16 Shell 48 D 1 bf 131 - 136 3.207798735994 2.201381677622 -0.374381272227 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 4.462242373777 -0.000891948316 0.678645938610 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 4.462242373777 -0.000891948316 0.678645938610 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 4.462242373777 -0.000891948316 0.678645938610 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 4.462242373777 -0.000891948316 0.678645938610 0.8000000000D+00 0.1000000000D+01 Atom C18 Shell 53 S 6 bf 152 - 152 1.187210905441 -1.322768557385 -1.883420185917 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C18 Shell 54 SP 3 bf 153 - 156 1.187210905441 -1.322768557385 -1.883420185917 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C18 Shell 55 SP 1 bf 157 - 160 1.187210905441 -1.322768557385 -1.883420185917 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C18 Shell 56 D 1 bf 161 - 166 1.187210905441 -1.322768557385 -1.883420185917 0.8000000000D+00 0.1000000000D+01 Atom H19 Shell 57 S 3 bf 167 - 167 0.696316807724 2.678342921935 -3.310473331331 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 58 S 1 bf 168 - 168 0.696316807724 2.678342921935 -3.310473331331 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 59 S 3 bf 169 - 169 6.431268974104 -0.000835285972 0.023122619826 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 60 S 1 bf 170 - 170 6.431268974104 -0.000835285972 0.023122619826 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 61 S 3 bf 171 - 171 4.191994529223 -0.002010662146 2.735076152034 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 62 S 1 bf 172 - 172 4.191994529223 -0.002010662146 2.735076152034 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 63 S 3 bf 173 - 173 0.694820064579 -2.675447744026 -3.312525573911 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 64 S 1 bf 174 - 174 0.694820064579 -2.675447744026 -3.312525573911 0.1612777588D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 3.207188288619 -2.201784146930 -0.376747209345 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O23 Shell 66 SP 3 bf 176 - 179 3.207188288619 -2.201784146930 -0.376747209345 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O23 Shell 67 SP 1 bf 180 - 183 3.207188288619 -2.201784146930 -0.376747209345 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 3.207188288619 -2.201784146930 -0.376747209345 0.8000000000D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 660.4925663032 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.06D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.481863457 A.U. after 15 cycles NFock= 15 Conv=0.46D-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= 1.26D-01 1.83D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.40D-02 3.19D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.04D-04 1.79D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.89D-07 6.73D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 2.32D-10 2.45D-06. 57 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.34D-13 5.87D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.28D-16 1.50D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 388 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 -- -19.17045 -19.17041 -10.29325 -10.24124 -10.24071 Alpha occ. eigenvalues -- -10.18820 -10.18817 -10.18051 -10.18031 -10.16680 Alpha occ. eigenvalues -- -10.16628 -1.08807 -0.99938 -0.83508 -0.76056 Alpha occ. eigenvalues -- -0.73413 -0.73231 -0.64132 -0.61238 -0.59943 Alpha occ. eigenvalues -- -0.58712 -0.52754 -0.51145 -0.49356 -0.47095 Alpha occ. eigenvalues -- -0.44316 -0.44293 -0.43499 -0.40647 -0.39957 Alpha occ. eigenvalues -- -0.38839 -0.38588 -0.37217 -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 -- 0.00074 0.01774 0.08053 0.10705 0.11392 Alpha virt. eigenvalues -- 0.12098 0.12597 0.13278 0.14452 0.14639 Alpha virt. eigenvalues -- 0.16447 0.16840 0.17585 0.19158 0.19229 Alpha virt. eigenvalues -- 0.20308 0.22877 0.23537 0.24294 0.25297 Alpha virt. eigenvalues -- 0.30959 0.31385 0.32789 0.35849 0.43747 Alpha virt. eigenvalues -- 0.47155 0.47590 0.49325 0.51331 0.52268 Alpha virt. eigenvalues -- 0.54236 0.54442 0.55283 0.56183 0.57467 Alpha virt. eigenvalues -- 0.60550 0.61899 0.63677 0.64622 0.67781 Alpha virt. eigenvalues -- 0.68827 0.70862 0.72265 0.74506 0.77136 Alpha virt. eigenvalues -- 0.77857 0.80106 0.80765 0.81615 0.83404 Alpha virt. eigenvalues -- 0.85086 0.85166 0.85699 0.88176 0.88272 Alpha virt. eigenvalues -- 0.88865 0.89390 0.89602 0.91401 0.92472 Alpha virt. eigenvalues -- 0.94192 0.95261 1.00792 1.01481 1.02674 Alpha virt. eigenvalues -- 1.03801 1.09770 1.09868 1.12962 1.18740 Alpha virt. eigenvalues -- 1.18867 1.22329 1.23677 1.28180 1.29235 Alpha virt. eigenvalues -- 1.37841 1.37966 1.42827 1.44450 1.45101 Alpha virt. eigenvalues -- 1.48258 1.50279 1.51874 1.53106 1.62212 Alpha virt. eigenvalues -- 1.64713 1.66554 1.71389 1.73665 1.77198 Alpha virt. eigenvalues -- 1.77559 1.79563 1.85593 1.86276 1.89939 Alpha virt. eigenvalues -- 1.91561 1.93144 1.96923 1.98781 1.99396 Alpha virt. eigenvalues -- 2.00538 2.02755 2.03241 2.05747 2.10418 Alpha virt. eigenvalues -- 2.12865 2.15877 2.16380 2.21805 2.24012 Alpha virt. eigenvalues -- 2.25827 2.27021 2.30436 2.31428 2.32076 Alpha virt. eigenvalues -- 2.38541 2.40981 2.41150 2.44512 2.45770 Alpha virt. eigenvalues -- 2.48409 2.52544 2.54765 2.59563 2.62920 Alpha virt. eigenvalues -- 2.67330 2.69128 2.69857 2.70415 2.73701 Alpha virt. eigenvalues -- 2.75653 2.83401 2.84920 2.85996 2.94539 Alpha virt. eigenvalues -- 3.11853 3.14236 4.01455 4.14536 4.14962 Alpha virt. eigenvalues -- 4.25174 4.27632 4.37384 4.41238 4.46800 Alpha virt. eigenvalues -- 4.51208 4.67791 4.94103 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17045 -19.17041 -10.29325 -10.24124 -10.24071 1 1 C 1S 0.00001 -0.00002 0.00006 -0.00006 0.00021 2 2S 0.00004 -0.00015 0.00018 -0.00048 0.00108 3 2PX 0.00001 0.00005 0.00003 -0.00004 -0.00002 4 2PY 0.00001 0.00000 -0.00006 0.00008 -0.00013 5 2PZ 0.00001 0.00002 0.00002 -0.00006 0.00017 6 3S -0.00057 0.00128 -0.00118 0.00193 -0.00512 7 3PX -0.00008 -0.00025 -0.00025 0.00104 -0.00109 8 3PY 0.00027 -0.00059 0.00082 -0.00047 0.00183 9 3PZ -0.00015 -0.00032 -0.00040 -0.00009 0.00005 10 4XX -0.00001 0.00004 0.00005 -0.00003 0.00008 11 4YY 0.00000 0.00000 0.00004 -0.00019 0.00029 12 4ZZ 0.00001 0.00001 0.00006 -0.00013 0.00021 13 4XY 0.00000 0.00002 0.00003 -0.00008 0.00014 14 4XZ -0.00001 0.00001 -0.00004 -0.00010 0.00015 15 4YZ 0.00001 0.00002 0.00002 0.00004 -0.00007 16 2 C 1S -0.00001 0.00002 -0.00002 -0.00010 0.00004 17 2S -0.00004 0.00012 -0.00008 -0.00018 0.00011 18 2PX -0.00001 -0.00001 -0.00001 -0.00007 0.00004 19 2PY -0.00001 -0.00001 0.00005 0.00002 0.00001 20 2PZ -0.00001 -0.00003 0.00001 0.00001 0.00003 21 3S 0.00052 -0.00133 0.00029 0.00045 0.00134 22 3PX 0.00026 -0.00053 0.00030 0.00003 0.00070 23 3PY -0.00024 0.00003 -0.00026 0.00012 -0.00044 24 3PZ 0.00020 -0.00032 0.00022 -0.00008 0.00075 25 4XX 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 26 4YY 0.00000 0.00002 -0.00003 -0.00007 0.00007 27 4ZZ -0.00001 0.00004 -0.00003 -0.00011 0.00005 28 4XY 0.00000 -0.00001 -0.00001 0.00002 -0.00001 29 4XZ 0.00000 -0.00003 0.00002 -0.00002 0.00001 30 4YZ 0.00001 -0.00001 0.00000 0.00007 -0.00007 31 3 C 1S 0.00002 0.00000 -0.00002 -0.00010 -0.00004 32 2S 0.00013 -0.00002 -0.00008 -0.00017 -0.00011 33 2PX -0.00001 -0.00001 -0.00001 -0.00006 -0.00004 34 2PY 0.00001 0.00001 -0.00005 -0.00002 0.00001 35 2PZ -0.00003 -0.00001 0.00001 0.00001 -0.00003 36 3S -0.00138 0.00038 0.00029 0.00048 -0.00133 37 3PX -0.00056 0.00021 0.00030 0.00005 -0.00070 38 3PY -0.00006 0.00023 0.00026 -0.00011 -0.00045 39 3PZ -0.00034 0.00017 0.00022 -0.00006 -0.00075 40 4XX 0.00000 -0.00001 -0.00001 -0.00003 0.00001 41 4YY 0.00002 0.00000 -0.00003 -0.00007 -0.00007 42 4ZZ 0.00004 0.00000 -0.00003 -0.00011 -0.00005 43 4XY 0.00001 0.00000 0.00001 -0.00002 -0.00001 44 4XZ -0.00003 0.00000 0.00002 -0.00002 -0.00001 45 4YZ 0.00001 0.00000 0.00000 -0.00006 -0.00007 46 4 C 1S -0.00002 0.00000 0.00006 -0.00006 -0.00021 47 2S -0.00015 0.00003 0.00018 -0.00045 -0.00109 48 2PX 0.00005 0.00002 0.00003 -0.00004 0.00002 49 2PY 0.00000 -0.00001 0.00006 -0.00007 -0.00013 50 2PZ 0.00002 0.00001 0.00002 -0.00005 -0.00017 51 3S 0.00134 -0.00044 -0.00117 0.00182 0.00516 52 3PX -0.00023 -0.00011 -0.00025 0.00101 0.00111 53 3PY 0.00061 -0.00021 -0.00082 0.00042 0.00184 54 3PZ -0.00030 -0.00018 -0.00040 -0.00009 -0.00005 55 4XX 0.00004 0.00000 0.00005 -0.00003 -0.00008 56 4YY 0.00000 0.00000 0.00004 -0.00019 -0.00029 57 4ZZ 0.00001 0.00001 0.00006 -0.00012 -0.00022 58 4XY -0.00002 -0.00001 -0.00003 0.00008 0.00014 59 4XZ 0.00002 -0.00001 -0.00004 -0.00010 -0.00015 60 4YZ -0.00001 -0.00001 -0.00002 -0.00003 -0.00007 61 5 C 1S 0.00001 -0.00002 -0.00004 -0.00011 -0.00015 62 2S 0.00003 -0.00008 -0.00010 -0.00015 -0.00035 63 2PX 0.00004 -0.00003 -0.00009 -0.00013 -0.00014 64 2PY 0.00000 -0.00001 -0.00007 -0.00005 0.00002 65 2PZ -0.00006 0.00000 0.00002 0.00021 0.00029 66 3S -0.00025 0.00071 0.00077 -0.00016 0.00023 67 3PX 0.00003 0.00012 0.00010 0.00060 0.00160 68 3PY -0.00036 0.00016 0.00001 0.00019 0.00098 69 3PZ 0.00052 -0.00031 -0.00057 -0.00026 -0.00039 70 4XX 0.00004 -0.00003 -0.00006 -0.00007 -0.00012 71 4YY 0.00001 -0.00001 -0.00005 -0.00011 -0.00012 72 4ZZ 0.00000 -0.00002 -0.00001 -0.00011 -0.00017 73 4XY 0.00000 0.00001 -0.00003 -0.00001 0.00006 74 4XZ -0.00003 0.00001 0.00003 -0.00001 0.00000 75 4YZ 0.00001 -0.00001 0.00002 0.00004 -0.00004 76 6 C 1S -0.00002 0.00001 -0.00004 -0.00011 0.00015 77 2S -0.00008 0.00002 -0.00010 -0.00016 0.00035 78 2PX -0.00003 0.00004 -0.00009 -0.00013 0.00014 79 2PY 0.00001 0.00000 0.00007 0.00005 0.00002 80 2PZ 0.00001 -0.00006 0.00002 0.00021 -0.00029 81 3S 0.00073 -0.00018 0.00078 -0.00016 -0.00023 82 3PX 0.00011 0.00005 0.00010 0.00063 -0.00158 83 3PY -0.00019 0.00034 -0.00001 -0.00021 0.00097 84 3PZ -0.00036 0.00048 -0.00057 -0.00027 0.00039 85 4XX -0.00003 0.00004 -0.00006 -0.00007 0.00011 86 4YY -0.00001 0.00001 -0.00005 -0.00011 0.00012 87 4ZZ -0.00002 0.00000 -0.00001 -0.00011 0.00017 88 4XY -0.00001 0.00000 0.00003 0.00001 0.00006 89 4XZ 0.00001 -0.00003 0.00003 -0.00001 0.00000 90 4YZ 0.00001 -0.00001 -0.00002 -0.00004 -0.00004 91 7 H 1S 0.00000 0.00002 -0.00001 -0.00009 0.00010 92 2S -0.00005 0.00012 -0.00027 -0.00006 -0.00003 93 8 H 1S 0.00002 0.00002 0.00003 0.00002 0.00003 94 2S 0.00010 -0.00008 0.00014 -0.00020 0.00037 95 9 H 1S 0.00002 0.00002 0.00003 0.00002 -0.00003 96 2S -0.00009 0.00009 0.00014 -0.00019 -0.00037 97 10 H 1S 0.00002 0.00000 -0.00001 -0.00008 -0.00010 98 2S 0.00012 -0.00004 -0.00027 -0.00006 0.00002 99 11 H 1S -0.00004 0.00000 0.00002 0.00004 0.00012 100 2S -0.00017 0.00009 0.00017 0.00051 0.00088 101 12 H 1S -0.00006 0.00010 -0.00008 -0.00004 0.00016 102 2S 0.00001 -0.00047 0.00006 -0.00040 0.00042 103 13 H 1S 0.00010 -0.00005 -0.00008 -0.00003 -0.00016 104 2S -0.00047 -0.00004 0.00006 -0.00040 -0.00043 105 14 H 1S 0.00001 -0.00004 0.00002 0.00005 -0.00012 106 2S 0.00010 -0.00016 0.00018 0.00053 -0.00087 107 15 C 1S 0.00000 0.00001 -0.00014 0.70964 -0.69482 108 2S 0.00006 0.00026 -0.00042 0.03509 -0.03555 109 2PX -0.00005 0.00025 0.00001 0.00033 -0.00027 110 2PY 0.00001 0.00015 0.00013 0.00018 0.00017 111 2PZ -0.00003 0.00019 0.00001 0.00060 -0.00071 112 3S 0.00027 -0.00214 0.00097 -0.00819 0.02193 113 3PX 0.00043 -0.00096 0.00065 0.00011 0.00052 114 3PY 0.00003 -0.00071 -0.00051 -0.00060 -0.00573 115 3PZ 0.00040 -0.00081 0.00075 -0.00117 0.00433 116 4XX -0.00004 0.00014 0.00006 -0.00642 0.00600 117 4YY -0.00010 0.00009 -0.00004 -0.00644 0.00565 118 4ZZ -0.00003 0.00007 -0.00005 -0.00637 0.00589 119 4XY 0.00001 0.00009 -0.00004 0.00008 0.00006 120 4XZ -0.00002 0.00009 0.00016 0.00016 -0.00012 121 4YZ 0.00002 0.00008 0.00000 -0.00011 0.00002 122 16 O 1S -0.05166 0.99137 -0.00008 -0.00005 0.00016 123 2S -0.00127 0.02568 -0.00007 -0.00003 0.00050 124 2PX 0.00001 -0.00020 -0.00008 0.00008 -0.00004 125 2PY 0.00006 -0.00086 0.00000 -0.00003 -0.00003 126 2PZ 0.00002 -0.00014 -0.00006 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-0.00870 0.00008 0.00000 147 4YY 0.00029 0.00032 -0.00878 -0.00001 0.00000 148 4ZZ 0.00008 0.00008 -0.00871 -0.00004 0.00000 149 4XY 0.00013 -0.00012 0.00000 0.00000 0.00000 150 4XZ 0.00008 0.00009 -0.00003 0.00022 0.00000 151 4YZ 0.00013 -0.00012 0.00000 0.00000 0.00002 152 18 C 1S 0.00001 0.00000 -0.00014 0.69444 0.71002 153 2S 0.00025 0.00009 -0.00042 0.03431 0.03630 154 2PX 0.00025 -0.00003 0.00001 0.00033 0.00027 155 2PY -0.00015 -0.00002 -0.00013 -0.00018 0.00016 156 2PZ 0.00019 -0.00001 0.00001 0.00058 0.00072 157 3S -0.00216 0.00004 0.00097 -0.00770 -0.02209 158 3PX -0.00100 0.00033 0.00065 0.00012 -0.00052 159 3PY 0.00071 0.00005 0.00051 0.00072 -0.00571 160 3PZ -0.00085 0.00032 0.00076 -0.00108 -0.00436 161 4XX 0.00014 -0.00002 0.00006 -0.00629 -0.00613 162 4YY 0.00010 -0.00009 -0.00004 -0.00632 -0.00578 163 4ZZ 0.00007 -0.00002 -0.00005 -0.00624 -0.00603 164 4XY -0.00009 -0.00002 0.00004 -0.00008 0.00005 165 4XZ 0.00009 -0.00002 0.00016 0.00016 0.00012 166 4YZ -0.00007 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0.25714 54 3PZ 0.25874 55 4XX -0.01401 56 4YY 0.01101 57 4ZZ -0.00501 58 4XY 0.00445 59 4XZ 0.00748 60 4YZ 0.00653 61 5 C 1S 1.99221 62 2S 0.68102 63 2PX 0.71909 64 2PY 0.68986 65 2PZ 0.69612 66 3S 0.58733 67 3PX 0.33865 68 3PY 0.26391 69 3PZ 0.28328 70 4XX 0.00486 71 4YY -0.00227 72 4ZZ -0.00063 73 4XY 0.00703 74 4XZ 0.00957 75 4YZ 0.00772 76 6 C 1S 1.99221 77 2S 0.68102 78 2PX 0.71911 79 2PY 0.68984 80 2PZ 0.69610 81 3S 0.58731 82 3PX 0.33866 83 3PY 0.26387 84 3PZ 0.28328 85 4XX 0.00486 86 4YY -0.00227 87 4ZZ -0.00064 88 4XY 0.00702 89 4XZ 0.00958 90 4YZ 0.00772 91 7 H 1S 0.53364 92 2S 0.33919 93 8 H 1S 0.53332 94 2S 0.35120 95 9 H 1S 0.53332 96 2S 0.35119 97 10 H 1S 0.53365 98 2S 0.33921 99 11 H 1S 0.52593 100 2S 0.33048 101 12 H 1S 0.52756 102 2S 0.32789 103 13 H 1S 0.52756 104 2S 0.32789 105 14 H 1S 0.52593 106 2S 0.33047 107 15 C 1S 1.99238 108 2S 0.70394 109 2PX 0.58742 110 2PY 0.75204 111 2PZ 0.65503 112 3S 0.50413 113 3PX 0.23749 114 3PY 0.17150 115 3PZ 0.27952 116 4XX -0.00692 117 4YY 0.00816 118 4ZZ -0.00343 119 4XY 0.01081 120 4XZ 0.01094 121 4YZ 0.01430 122 16 O 1S 1.99238 123 2S 0.89917 124 2PX 0.93241 125 2PY 0.94926 126 2PZ 1.01554 127 3S 1.02325 128 3PX 0.52035 129 3PY 0.56552 130 3PZ 0.58462 131 4XX 0.00086 132 4YY -0.00161 133 4ZZ -0.00654 134 4XY 0.00753 135 4XZ 0.00382 136 4YZ 0.00628 137 17 C 1S 1.99201 138 2S 0.71310 139 2PX 0.70870 140 2PY 0.51737 141 2PZ 0.73270 142 3S 0.47411 143 3PX 0.23615 144 3PY 0.10667 145 3PZ 0.25030 146 4XX 0.01193 147 4YY 0.00118 148 4ZZ 0.01379 149 4XY 0.01803 150 4XZ 0.00776 151 4YZ 0.01627 152 18 C 1S 1.99238 153 2S 0.70397 154 2PX 0.58746 155 2PY 0.75194 156 2PZ 0.65510 157 3S 0.50403 158 3PX 0.23755 159 3PY 0.17139 160 3PZ 0.27955 161 4XX -0.00694 162 4YY 0.00814 163 4ZZ -0.00342 164 4XY 0.01083 165 4XZ 0.01093 166 4YZ 0.01430 167 19 H 1S 0.53223 168 2S 0.29827 169 20 H 1S 0.53862 170 2S 0.30640 171 21 H 1S 0.53904 172 2S 0.31147 173 22 H 1S 0.53223 174 2S 0.29826 175 23 O 1S 1.99238 176 2S 0.89918 177 2PX 0.93242 178 2PY 0.94940 179 2PZ 1.01540 180 3S 1.02322 181 3PX 0.52033 182 3PY 0.56562 183 3PZ 0.58448 184 4XX 0.00086 185 4YY -0.00163 186 4ZZ -0.00653 187 4XY 0.00754 188 4XZ 0.00382 189 4YZ 0.00629 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.029823 0.511258 -0.044471 -0.023852 -0.035365 0.375270 2 C 0.511258 4.926954 0.551157 -0.044519 -0.030723 -0.021548 3 C -0.044471 0.551157 4.926476 0.511471 -0.021572 -0.030720 4 C -0.023852 -0.044519 0.511471 5.029646 0.375321 -0.035378 5 C -0.035365 -0.030723 -0.021572 0.375321 5.061484 0.339170 6 C 0.375270 -0.021548 -0.030720 -0.035378 0.339170 5.061542 7 H 0.363138 -0.041426 0.007153 0.000207 0.005444 -0.049995 8 H -0.053713 0.368709 -0.050663 0.006254 -0.000187 0.005455 9 H 0.006254 -0.050681 0.368700 -0.053712 0.005456 -0.000188 10 H 0.000206 0.007152 -0.041435 0.363145 -0.050004 0.005445 11 H 0.002052 0.002112 -0.006111 -0.038355 0.372534 -0.032930 12 H -0.034004 0.003920 0.000942 0.001755 -0.030483 0.352031 13 H 0.001750 0.000944 0.003917 -0.034002 0.352014 -0.030479 14 H -0.038342 -0.006118 0.002116 0.002045 -0.032918 0.372518 15 C 0.159229 -0.034529 -0.032968 -0.011942 -0.018620 -0.009687 16 O -0.021090 0.001076 0.000992 -0.000630 0.001085 -0.007165 17 C 0.000314 -0.000148 -0.000147 0.000315 -0.000422 -0.000418 18 C -0.011960 -0.033029 -0.034366 0.159058 -0.009621 -0.018655 19 H -0.031370 -0.006348 0.002516 0.001797 0.000291 0.001372 20 H -0.000132 0.000013 0.000013 -0.000132 0.000098 0.000098 21 H 0.000910 -0.000070 -0.000070 0.000908 0.000556 0.000553 22 H 0.001795 0.002525 -0.006340 -0.031287 0.001364 0.000293 23 O -0.000632 0.000994 0.001069 -0.021065 -0.007169 0.001090 7 8 9 10 11 12 1 C 0.363138 -0.053713 0.006254 0.000206 0.002052 -0.034004 2 C -0.041426 0.368709 -0.050681 0.007152 0.002112 0.003920 3 C 0.007153 -0.050663 0.368700 -0.041435 -0.006111 0.000942 4 C 0.000207 0.006254 -0.053712 0.363145 -0.038355 0.001755 5 C 0.005444 -0.000187 0.005456 -0.050004 0.372534 -0.030483 6 C -0.049995 0.005455 -0.000188 0.005445 -0.032930 0.352031 7 H 0.610291 -0.007465 -0.000136 -0.000004 -0.000125 -0.000702 8 H -0.007465 0.622228 -0.007450 -0.000136 0.000006 -0.000192 9 H -0.000136 -0.007450 0.622245 -0.007466 -0.000043 0.000016 10 H -0.000004 -0.000136 -0.007466 0.610281 -0.000809 -0.000175 11 H -0.000125 0.000006 -0.000043 -0.000809 0.604337 0.004662 12 H -0.000702 -0.000192 0.000016 -0.000175 0.004662 0.608684 13 H -0.000175 0.000016 -0.000192 -0.000703 -0.040780 -0.014024 14 H -0.000811 -0.000043 0.000006 -0.000125 -0.013180 -0.040766 15 C -0.014303 0.001182 -0.000001 0.001866 0.000377 -0.012439 16 O 0.001402 -0.000032 0.000002 -0.000023 -0.000035 0.016347 17 C -0.000094 0.000000 0.000000 -0.000093 -0.000022 -0.000779 18 C 0.001874 -0.000002 0.001183 -0.014264 0.002672 0.001400 19 H -0.001376 0.000554 0.000003 -0.000048 0.000006 0.000686 20 H 0.000001 0.000000 0.000000 0.000001 -0.000002 0.000316 21 H 0.000011 0.000000 0.000000 0.000011 0.000046 -0.001630 22 H -0.000049 0.000003 0.000552 -0.001365 -0.000098 -0.000069 23 O -0.000023 0.000002 -0.000032 0.001400 0.000097 -0.000047 13 14 15 16 17 18 1 C 0.001750 -0.038342 0.159229 -0.021090 0.000314 -0.011960 2 C 0.000944 -0.006118 -0.034529 0.001076 -0.000148 -0.033029 3 C 0.003917 0.002116 -0.032968 0.000992 -0.000147 -0.034366 4 C -0.034002 0.002045 -0.011942 -0.000630 0.000315 0.159058 5 C 0.352014 -0.032918 -0.018620 0.001085 -0.000422 -0.009621 6 C -0.030479 0.372518 -0.009687 -0.007165 -0.000418 -0.018655 7 H -0.000175 -0.000811 -0.014303 0.001402 -0.000094 0.001874 8 H 0.000016 -0.000043 0.001182 -0.000032 0.000000 -0.000002 9 H -0.000192 0.000006 -0.000001 0.000002 0.000000 0.001183 10 H -0.000703 -0.000125 0.001866 -0.000023 -0.000093 -0.014264 11 H -0.040780 -0.013180 0.000377 -0.000035 -0.000022 0.002672 12 H -0.014024 -0.040766 -0.012439 0.016347 -0.000779 0.001400 13 H 0.608725 0.004664 0.001400 -0.000046 -0.000780 -0.012461 14 H 0.004664 0.604317 0.002677 0.000097 -0.000022 0.000377 15 C 0.001400 0.002677 4.956544 0.209133 -0.052130 0.452965 16 O -0.000046 0.000097 0.209133 8.238560 0.246453 -0.032237 17 C -0.000780 -0.000022 -0.052130 0.246453 4.680550 -0.052123 18 C -0.012461 0.000377 0.452965 -0.032237 -0.052123 4.956415 19 H -0.000069 -0.000098 0.382450 -0.037959 0.005571 -0.039908 20 H 0.000316 -0.000002 0.003055 -0.037524 0.364829 0.003053 21 H -0.001634 0.000046 0.005195 -0.047741 0.357227 0.005200 22 H 0.000686 0.000006 -0.039914 0.002415 0.005573 0.382440 23 O 0.016360 -0.000035 -0.032252 -0.040235 0.246420 0.209202 19 20 21 22 23 1 C -0.031370 -0.000132 0.000910 0.001795 -0.000632 2 C -0.006348 0.000013 -0.000070 0.002525 0.000994 3 C 0.002516 0.000013 -0.000070 -0.006340 0.001069 4 C 0.001797 -0.000132 0.000908 -0.031287 -0.021065 5 C 0.000291 0.000098 0.000556 0.001364 -0.007169 6 C 0.001372 0.000098 0.000553 0.000293 0.001090 7 H -0.001376 0.000001 0.000011 -0.000049 -0.000023 8 H 0.000554 0.000000 0.000000 0.000003 0.000002 9 H 0.000003 0.000000 0.000000 0.000552 -0.000032 10 H -0.000048 0.000001 0.000011 -0.001365 0.001400 11 H 0.000006 -0.000002 0.000046 -0.000098 0.000097 12 H 0.000686 0.000316 -0.001630 -0.000069 -0.000047 13 H -0.000069 0.000316 -0.001634 0.000686 0.016360 14 H -0.000098 -0.000002 0.000046 0.000006 -0.000035 15 C 0.382450 0.003055 0.005195 -0.039914 -0.032252 16 O -0.037959 -0.037524 -0.047741 0.002415 -0.040235 17 C 0.005571 0.364829 0.357227 0.005573 0.246420 18 C -0.039908 0.003053 0.005200 0.382440 0.209202 19 H 0.551318 0.000111 -0.000368 -0.001043 0.002415 20 H 0.000111 0.610362 -0.062044 0.000111 -0.037520 21 H -0.000368 -0.062044 0.641508 -0.000368 -0.047736 22 H -0.001043 0.000111 -0.000368 0.551208 -0.037952 23 O 0.002415 -0.037520 -0.047736 -0.037952 8.238422 Mulliken charges: 1 1 C -0.157067 2 C -0.107674 3 C -0.107657 4 C -0.157047 5 C -0.277733 6 C -0.277675 7 H 0.127165 8 H 0.115476 9 H 0.115484 10 H 0.127146 11 H 0.143589 12 H 0.144551 13 H 0.144554 14 H 0.143590 15 C 0.082712 16 O -0.492843 17 C 0.199925 18 C 0.082789 19 H 0.169498 20 H 0.154983 21 H 0.149490 22 H 0.169515 23 O -0.492773 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.029902 2 C 0.007802 3 C 0.007828 4 C -0.029901 5 C 0.010410 6 C 0.010466 15 C 0.252210 16 O -0.492843 17 C 0.504399 18 C 0.252304 23 O -0.492773 APT charges: 1 1 C -0.593010 2 C -0.484394 3 C -0.484192 4 C -0.592905 5 C -0.861242 6 C -0.861212 7 H 0.460198 8 H 0.584553 9 H 0.584583 10 H 0.460197 11 H 0.546157 12 H 0.334988 13 H 0.334902 14 H 0.546124 15 C -0.365268 16 O -0.345548 17 C -0.539845 18 C -0.365190 19 H 0.518022 20 H 0.630616 21 H 0.319911 22 H 0.517963 23 O -0.345407 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.132812 2 C 0.100158 3 C 0.100391 4 C -0.132708 5 C 0.019817 6 C 0.019900 15 C 0.152753 16 O -0.345548 17 C 0.410683 18 C 0.152773 23 O -0.345407 Electronic spatial extent (au): = 1390.8432 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3102 Y= -0.0002 Z= -0.2099 Tot= 0.3745 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8583 YY= -66.1590 ZZ= -61.7280 XY= -0.0010 XZ= 2.6010 YZ= -0.0026 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2765 YY= -1.5773 ZZ= 2.8538 XY= -0.0010 XZ= 2.6010 YZ= -0.0026 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 34.8776 YYY= 0.0071 ZZZ= -2.9514 XYY= -5.2681 XXY= -0.0106 XXZ= 1.4963 XZZ= 3.9432 YZZ= -0.0035 YYZ= -5.0911 XYZ= -0.0067 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.5969 YYYY= -454.7180 ZZZZ= -407.1466 XXXY= -0.0165 XXXZ= 19.5305 YYYX= 0.0043 YYYZ= -0.0034 ZZZX= -0.3722 ZZZY= 0.0142 XXYY= -253.5503 XXZZ= -216.4320 YYZZ= -137.9500 XXYZ= -0.0097 YYXZ= 3.5035 ZZXY= 0.0030 N-N= 6.604925663032D+02 E-N=-2.486039097419D+03 KE= 4.958095006331D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.170449 29.026889 2 O -19.170414 29.026909 3 O -10.293253 15.889667 4 O -10.241240 15.882511 5 O -10.240712 15.893945 6 O -10.188203 15.890629 7 O -10.188169 15.885857 8 O -10.180507 15.882655 9 O -10.180311 15.889292 10 O -10.166796 15.876196 11 O -10.166283 15.886100 12 O -1.088072 2.283552 13 O -0.999383 2.767631 14 O -0.835085 1.394707 15 O -0.760561 1.677540 16 O -0.734135 1.497482 17 O -0.732313 1.513689 18 O -0.641315 1.900759 19 O -0.612375 1.610879 20 O -0.599428 1.542371 21 O -0.587121 1.401531 22 O -0.527545 1.247124 23 O -0.511452 1.103869 24 O -0.493559 1.049582 25 O -0.470954 1.359546 26 O -0.443156 1.027945 27 O -0.442926 1.608350 28 O -0.434989 1.690144 29 O -0.406474 1.392585 30 O -0.399570 1.219048 31 O -0.388390 1.811996 32 O -0.385876 1.223125 33 O -0.372173 1.422891 34 O -0.355792 1.385032 35 O -0.347157 2.473901 36 O -0.324460 1.482166 37 O -0.317520 1.405727 38 O -0.313657 1.774117 39 O -0.279436 1.502700 40 O -0.202596 1.352109 41 O -0.183883 1.752002 42 V 0.000737 1.510782 43 V 0.017744 1.637676 44 V 0.080533 0.954773 45 V 0.107048 1.041321 46 V 0.113918 1.991202 47 V 0.120981 0.961796 48 V 0.125971 1.514128 49 V 0.132782 1.334297 50 V 0.144515 1.274082 51 V 0.146385 1.254244 52 V 0.164473 1.924988 53 V 0.168396 1.646688 54 V 0.175848 1.299189 55 V 0.191582 1.262865 56 V 0.192287 1.997587 57 V 0.203078 1.233084 58 V 0.228774 1.228815 59 V 0.235369 1.167244 60 V 0.242936 1.427153 61 V 0.252973 1.464748 62 V 0.309585 1.689243 63 V 0.313847 1.507992 64 V 0.327892 1.919353 65 V 0.358490 2.545102 66 V 0.437465 1.981462 67 V 0.471549 1.808796 68 V 0.475899 1.813593 69 V 0.493248 1.677254 70 V 0.513313 2.067470 71 V 0.522677 1.954827 72 V 0.542357 2.476021 73 V 0.544420 1.920690 74 V 0.552830 1.951733 75 V 0.561827 2.277103 76 V 0.574672 2.142424 77 V 0.605503 2.269596 78 V 0.618990 1.980516 79 V 0.636766 1.989850 80 V 0.646219 2.490611 81 V 0.677813 2.473480 82 V 0.688267 2.500729 83 V 0.708619 2.479216 84 V 0.722646 2.481037 85 V 0.745060 2.569237 86 V 0.771360 2.526711 87 V 0.778575 2.228527 88 V 0.801057 2.668576 89 V 0.807653 2.458808 90 V 0.816149 2.575220 91 V 0.834040 2.514471 92 V 0.850860 2.703451 93 V 0.851664 2.261319 94 V 0.856989 2.778641 95 V 0.881758 2.806233 96 V 0.882718 2.627010 97 V 0.888651 2.727529 98 V 0.893904 2.460835 99 V 0.896018 2.577730 100 V 0.914006 2.683313 101 V 0.924715 2.584051 102 V 0.941917 2.582430 103 V 0.952609 2.695549 104 V 1.007919 2.239663 105 V 1.014807 2.431981 106 V 1.026737 2.835737 107 V 1.038011 2.336798 108 V 1.097701 3.175972 109 V 1.098685 2.941765 110 V 1.129616 2.461261 111 V 1.187400 2.702230 112 V 1.188669 3.036357 113 V 1.223294 2.411648 114 V 1.236765 2.496482 115 V 1.281797 2.619781 116 V 1.292346 2.575749 117 V 1.378410 2.658443 118 V 1.379660 2.833295 119 V 1.428268 2.612378 120 V 1.444502 2.590181 121 V 1.451006 2.633004 122 V 1.482577 2.611936 123 V 1.502786 2.854296 124 V 1.518742 2.815049 125 V 1.531064 2.760447 126 V 1.622121 2.793465 127 V 1.647130 2.765049 128 V 1.665542 2.877745 129 V 1.713892 2.911181 130 V 1.736647 2.905685 131 V 1.771980 2.929486 132 V 1.775587 3.074883 133 V 1.795625 3.099260 134 V 1.855932 3.224035 135 V 1.862763 3.107631 136 V 1.899394 3.317341 137 V 1.915614 3.229707 138 V 1.931437 3.860312 139 V 1.969227 3.391430 140 V 1.987808 3.402610 141 V 1.993956 3.617263 142 V 2.005384 3.415516 143 V 2.027548 3.666193 144 V 2.032410 3.533179 145 V 2.057471 3.452178 146 V 2.104182 3.470967 147 V 2.128648 3.540947 148 V 2.158770 3.709520 149 V 2.163804 3.695871 150 V 2.218051 3.479246 151 V 2.240123 3.498003 152 V 2.258266 3.596303 153 V 2.270207 3.522988 154 V 2.304358 3.965343 155 V 2.314279 3.629687 156 V 2.320761 3.612415 157 V 2.385415 3.744543 158 V 2.409810 3.825942 159 V 2.411499 3.714472 160 V 2.445122 3.898497 161 V 2.457697 3.856411 162 V 2.484094 3.900998 163 V 2.525438 3.951420 164 V 2.547651 4.030151 165 V 2.595627 4.300144 166 V 2.629198 4.422968 167 V 2.673296 4.227673 168 V 2.691283 4.250894 169 V 2.698572 4.367750 170 V 2.704149 4.335437 171 V 2.737010 4.261360 172 V 2.756532 4.301627 173 V 2.834010 4.415775 174 V 2.849196 4.641378 175 V 2.859957 4.635442 176 V 2.945385 4.770581 177 V 3.118528 4.888193 178 V 3.142360 4.867328 179 V 4.014549 10.856281 180 V 4.145362 10.684690 181 V 4.149620 10.153435 182 V 4.251740 10.325583 183 V 4.276324 10.302861 184 V 4.373841 10.564962 185 V 4.412379 10.414663 186 V 4.468005 10.422272 187 V 4.512082 10.458708 188 V 4.677909 10.784232 189 V 4.941025 11.865160 Total kinetic energy from orbitals= 4.958095006331D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 194.528 -0.017 175.142 1.190 -0.002 128.423 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.019804919 -0.001089659 -0.007030457 2 6 -0.018772359 -0.018676481 0.000424585 3 6 -0.018749795 0.018709484 0.000414099 4 6 0.019825631 0.001086793 -0.007021592 5 6 0.000890863 -0.008985758 0.012537981 6 6 0.000881720 0.008979829 0.012546526 7 1 -0.004471972 0.000251530 0.000206459 8 1 0.000349736 0.000823006 -0.002244815 9 1 0.000353114 -0.000821427 -0.002239406 10 1 -0.004471810 -0.000266491 0.000204675 11 1 0.004651253 0.001710695 -0.004542588 12 1 -0.008479350 -0.000236877 -0.003091754 13 1 -0.008483808 0.000239040 -0.003088384 14 1 0.004651324 -0.001709447 -0.004548472 15 6 0.001336254 0.021238421 0.022366432 16 8 0.007530770 -0.017453942 -0.001540881 17 6 -0.021049653 0.000014783 -0.021545608 18 6 0.001342261 -0.021249062 0.022368840 19 1 0.003595543 -0.005366944 -0.009555755 20 1 0.000673554 -0.000005692 0.008315351 21 1 0.007456079 -0.000000404 -0.001848932 22 1 0.003586543 0.005360177 -0.009569538 23 8 0.007549185 0.017448428 -0.001516766 ------------------------------------------------------------------- Cartesian Forces: Max 0.022368840 RMS 0.010078611 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015334885 RMS 0.003645125 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04347 0.00052 0.00057 0.00209 0.00369 Eigenvalues --- 0.00736 0.01351 0.01369 0.01494 0.01591 Eigenvalues --- 0.01864 0.01977 0.02291 0.02366 0.02510 Eigenvalues --- 0.02913 0.03108 0.03317 0.03321 0.03727 Eigenvalues --- 0.04193 0.04291 0.04731 0.05018 0.05281 Eigenvalues --- 0.05302 0.05453 0.05786 0.06217 0.06465 Eigenvalues --- 0.08243 0.08438 0.08848 0.09479 0.11215 Eigenvalues --- 0.11795 0.12189 0.12733 0.15493 0.16233 Eigenvalues --- 0.16925 0.18887 0.23094 0.23916 0.25540 Eigenvalues --- 0.26083 0.27580 0.28273 0.29850 0.30385 Eigenvalues --- 0.31018 0.32082 0.33255 0.33973 0.35163 Eigenvalues --- 0.35183 0.36042 0.36146 0.38802 0.38926 Eigenvalues --- 0.40718 0.40996 0.43346 Eigenvectors required to have negative eigenvalues: R4 R11 D83 D79 D74 1 -0.55227 -0.55186 -0.18646 0.18640 0.13888 D98 R20 D81 D76 D2 1 -0.13875 0.13838 -0.11770 0.11764 -0.11479 RFO step: Lambda0=4.436245979D-03 Lambda=-1.42221254D-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)= 0.03190699 RMS(Int)= 0.00050413 Iteration 2 RMS(Cart)= 0.00052611 RMS(Int)= 0.00021432 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021432 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62804 0.01532 0.00000 -0.00360 -0.00385 2.62419 R2 2.84868 0.00305 0.00000 0.00833 0.00845 2.85713 R3 2.05903 -0.00042 0.00000 -0.00087 -0.00087 2.05816 R4 4.05122 0.00079 0.00000 0.17530 0.17547 4.22669 R5 2.65760 -0.01366 0.00000 -0.00168 -0.00220 2.65540 R6 2.05099 0.00172 0.00000 0.00360 0.00360 2.05459 R7 2.62789 0.01533 0.00000 -0.00354 -0.00379 2.62410 R8 2.05102 0.00172 0.00000 0.00359 0.00359 2.05461 R9 2.84859 0.00305 0.00000 0.00835 0.00848 2.85707 R10 2.05898 -0.00041 0.00000 -0.00084 -0.00084 2.05814 R11 4.05368 0.00078 0.00000 0.17492 0.17509 4.22877 R12 2.91200 0.00339 0.00000 0.02077 0.02070 2.93270 R13 2.09784 -0.00669 0.00000 -0.01456 -0.01456 2.08328 R14 2.09494 -0.00749 0.00000 -0.01617 -0.01602 2.07892 R15 2.09492 -0.00748 0.00000 -0.01617 -0.01602 2.07891 R16 2.09784 -0.00670 0.00000 -0.01457 -0.01457 2.08327 R17 4.29198 0.00203 0.00000 0.05764 0.05770 4.34968 R18 4.29168 0.00202 0.00000 0.05763 0.05770 4.34938 R19 2.66912 -0.00857 0.00000 -0.02614 -0.02634 2.64278 R20 2.64722 0.00407 0.00000 -0.01755 -0.01700 2.63022 R21 2.02853 0.00228 0.00000 0.00376 0.00376 2.03229 R22 2.74454 -0.01321 0.00000 -0.03746 -0.03751 2.70703 R23 2.07528 -0.00199 0.00000 0.00038 0.00038 2.07566 R24 2.07411 -0.00234 0.00000 -0.00115 -0.00142 2.07269 R25 2.74462 -0.01321 0.00000 -0.03748 -0.03753 2.70709 R26 2.02843 0.00230 0.00000 0.00381 0.00381 2.03224 R27 2.66890 -0.00856 0.00000 -0.02607 -0.02627 2.64264 A1 2.09751 -0.00051 0.00000 0.00066 0.00116 2.09867 A2 2.10633 -0.00134 0.00000 -0.01237 -0.01278 2.09354 A3 1.66933 0.00668 0.00000 0.03123 0.03100 1.70033 A4 2.00365 0.00024 0.00000 0.01006 0.01001 2.01366 A5 1.69740 -0.00309 0.00000 -0.03401 -0.03408 1.66332 A6 1.71081 0.00004 0.00000 0.00501 0.00551 1.71632 A7 2.05844 -0.00022 0.00000 0.00589 0.00565 2.06409 A8 2.11456 -0.00009 0.00000 -0.00848 -0.00856 2.10600 A9 2.09700 -0.00005 0.00000 -0.00222 -0.00238 2.09463 A10 2.05852 -0.00022 0.00000 0.00589 0.00566 2.06418 A11 2.09695 -0.00005 0.00000 -0.00220 -0.00235 2.09460 A12 2.11455 -0.00009 0.00000 -0.00850 -0.00858 2.10596 A13 2.09773 -0.00051 0.00000 0.00062 0.00112 2.09885 A14 2.10642 -0.00134 0.00000 -0.01238 -0.01280 2.09362 A15 1.66884 0.00668 0.00000 0.03129 0.03106 1.69990 A16 2.00373 0.00024 0.00000 0.01005 0.01000 2.01373 A17 1.69687 -0.00308 0.00000 -0.03393 -0.03400 1.66287 A18 1.71086 0.00004 0.00000 0.00506 0.00556 1.71643 A19 1.96886 -0.00116 0.00000 -0.00095 -0.00131 1.96755 A20 1.88375 0.00038 0.00000 -0.00507 -0.00510 1.87864 A21 1.91823 -0.00015 0.00000 0.00337 0.00375 1.92198 A22 1.91226 0.00039 0.00000 -0.00331 -0.00303 1.90923 A23 1.93015 0.00093 0.00000 0.00726 0.00707 1.93722 A24 1.84595 -0.00035 0.00000 -0.00172 -0.00184 1.84411 A25 1.96884 -0.00115 0.00000 -0.00093 -0.00129 1.96755 A26 1.91825 -0.00015 0.00000 0.00338 0.00377 1.92202 A27 1.88371 0.00038 0.00000 -0.00510 -0.00513 1.87858 A28 1.93016 0.00093 0.00000 0.00723 0.00704 1.93721 A29 1.91226 0.00040 0.00000 -0.00330 -0.00302 1.90924 A30 1.84596 -0.00035 0.00000 -0.00170 -0.00182 1.84414 A31 2.14642 -0.00067 0.00000 0.00474 0.00487 2.15129 A32 2.14667 -0.00067 0.00000 0.00471 0.00485 2.15152 A33 1.79131 0.00538 0.00000 0.01992 0.01976 1.81107 A34 1.88107 -0.00063 0.00000 -0.00870 -0.00864 1.87243 A35 1.53327 0.00303 0.00000 0.00491 0.00424 1.53751 A36 1.90592 -0.00243 0.00000 -0.00154 -0.00169 1.90422 A37 1.94086 0.00391 0.00000 0.03389 0.03379 1.97465 A38 2.30098 -0.00510 0.00000 -0.03756 -0.03735 2.26364 A39 1.87452 0.00012 0.00000 -0.00451 -0.00451 1.87001 A40 1.88857 0.00115 0.00000 0.01767 0.01731 1.90588 A41 1.89789 -0.00031 0.00000 0.00782 0.00758 1.90547 A42 1.86180 0.00452 0.00000 0.01073 0.01079 1.87259 A43 2.02284 -0.00537 0.00000 -0.05675 -0.05655 1.96629 A44 1.88854 0.00114 0.00000 0.01768 0.01731 1.90586 A45 1.89783 -0.00030 0.00000 0.00783 0.00759 1.90543 A46 1.88071 -0.00063 0.00000 -0.00867 -0.00861 1.87210 A47 1.53264 0.00303 0.00000 0.00501 0.00434 1.53698 A48 1.79116 0.00538 0.00000 0.01996 0.01980 1.81097 A49 2.30134 -0.00511 0.00000 -0.03764 -0.03743 2.26391 A50 1.90606 -0.00242 0.00000 -0.00156 -0.00171 1.90435 A51 1.94102 0.00391 0.00000 0.03390 0.03380 1.97482 A52 1.07249 -0.00008 0.00000 -0.00572 -0.00590 1.06658 A53 1.81219 -0.00011 0.00000 -0.00101 -0.00102 1.81117 A54 1.81220 -0.00011 0.00000 -0.00103 -0.00105 1.81115 A55 1.87451 0.00011 0.00000 -0.00453 -0.00452 1.86999 D1 -0.61638 -0.00369 0.00000 0.00952 0.00934 -0.60704 D2 2.69877 -0.00133 0.00000 0.04108 0.04106 2.73983 D3 2.95449 0.00061 0.00000 0.01152 0.01123 2.96573 D4 -0.01354 0.00297 0.00000 0.04308 0.04295 0.02941 D5 1.16012 -0.00334 0.00000 -0.01121 -0.01151 1.14861 D6 -1.80791 -0.00098 0.00000 0.02035 0.02021 -1.78770 D7 0.58736 0.00322 0.00000 -0.01129 -0.01111 0.57625 D8 2.75018 0.00349 0.00000 -0.00002 0.00000 2.75017 D9 -1.52778 0.00320 0.00000 -0.00306 -0.00302 -1.53080 D10 -2.95955 -0.00120 0.00000 -0.01831 -0.01816 -2.97772 D11 -0.79674 -0.00094 0.00000 -0.00704 -0.00706 -0.80380 D12 1.20849 -0.00123 0.00000 -0.01008 -0.01008 1.19842 D13 -1.17331 -0.00264 0.00000 -0.02738 -0.02695 -1.20026 D14 0.98951 -0.00238 0.00000 -0.01610 -0.01585 0.97366 D15 2.99474 -0.00267 0.00000 -0.01915 -0.01887 2.97587 D16 -3.02748 0.00299 0.00000 0.01343 0.01348 -3.01399 D17 -1.01682 0.00248 0.00000 0.01739 0.01714 -0.99968 D18 1.31397 -0.00196 0.00000 -0.02338 -0.02344 1.29052 D19 -0.90772 0.00326 0.00000 0.01407 0.01398 -0.89375 D20 1.10294 0.00276 0.00000 0.01803 0.01763 1.12057 D21 -2.84946 -0.00168 0.00000 -0.02274 -0.02295 -2.87241 D22 1.12421 0.00284 0.00000 0.01801 0.01800 1.14221 D23 3.13487 0.00233 0.00000 0.02197 0.02166 -3.12666 D24 -0.81753 -0.00211 0.00000 -0.01880 -0.01892 -0.83646 D25 0.00019 0.00000 0.00000 -0.00002 -0.00002 0.00017 D26 -2.96976 0.00233 0.00000 0.03183 0.03210 -2.93766 D27 2.97004 -0.00233 0.00000 -0.03191 -0.03217 2.93786 D28 0.00009 0.00000 0.00000 -0.00006 -0.00006 0.00003 D29 0.61587 0.00369 0.00000 -0.00948 -0.00930 0.60657 D30 -2.95391 -0.00062 0.00000 -0.01170 -0.01141 -2.96532 D31 -1.15976 0.00333 0.00000 0.01112 0.01143 -1.14833 D32 -2.69919 0.00134 0.00000 -0.04100 -0.04098 -2.74016 D33 0.01422 -0.00297 0.00000 -0.04322 -0.04309 -0.02887 D34 1.80837 0.00098 0.00000 -0.02040 -0.02025 1.78812 D35 -0.58650 -0.00322 0.00000 0.01123 0.01105 -0.57545 D36 1.52867 -0.00320 0.00000 0.00299 0.00296 1.53163 D37 -2.74929 -0.00349 0.00000 -0.00006 -0.00007 -2.74936 D38 2.95938 0.00120 0.00000 0.01845 0.01830 2.97768 D39 -1.20863 0.00123 0.00000 0.01021 0.01021 -1.19842 D40 0.79659 0.00094 0.00000 0.00716 0.00718 0.80377 D41 1.17332 0.00265 0.00000 0.02743 0.02700 1.20032 D42 -2.99469 0.00267 0.00000 0.01919 0.01891 -2.97578 D43 -0.98947 0.00238 0.00000 0.01614 0.01589 -0.97359 D44 1.01692 -0.00249 0.00000 -0.01743 -0.01718 0.99974 D45 -1.31390 0.00195 0.00000 0.02336 0.02342 -1.29048 D46 3.02753 -0.00299 0.00000 -0.01346 -0.01352 3.01401 D47 -1.10286 -0.00276 0.00000 -0.01806 -0.01766 -1.12052 D48 2.84951 0.00168 0.00000 0.02273 0.02294 2.87245 D49 0.90775 -0.00326 0.00000 -0.01409 -0.01400 0.89375 D50 -3.13477 -0.00234 0.00000 -0.02202 -0.02170 3.12672 D51 0.81760 0.00211 0.00000 0.01878 0.01890 0.83650 D52 -1.12416 -0.00284 0.00000 -0.01805 -0.01804 -1.14220 D53 -0.00050 0.00000 0.00000 0.00004 0.00004 -0.00046 D54 -2.15674 0.00034 0.00000 -0.00915 -0.00930 -2.16603 D55 2.09833 0.00000 0.00000 -0.00932 -0.00937 2.08896 D56 -2.09939 0.00000 0.00000 0.00939 0.00944 -2.08996 D57 2.02756 0.00035 0.00000 0.00020 0.00009 2.02765 D58 -0.00056 0.00000 0.00000 0.00002 0.00002 -0.00053 D59 2.15570 -0.00034 0.00000 0.00922 0.00937 2.16508 D60 -0.00053 0.00000 0.00000 0.00003 0.00003 -0.00050 D61 -2.02865 -0.00035 0.00000 -0.00014 -0.00004 -2.02869 D62 1.72210 -0.00041 0.00000 0.02537 0.02539 1.74749 D63 -0.46306 0.00052 0.00000 0.01904 0.01929 -0.44376 D64 -2.53195 -0.00023 0.00000 0.02016 0.02025 -2.51169 D65 -1.72135 0.00041 0.00000 -0.02543 -0.02545 -1.74680 D66 0.46381 -0.00052 0.00000 -0.01909 -0.01934 0.44447 D67 2.53272 0.00023 0.00000 -0.02020 -0.02030 2.51243 D68 -0.50858 0.00079 0.00000 0.02373 0.02386 -0.48472 D69 1.20908 0.00071 0.00000 0.02209 0.02219 1.23127 D70 0.50826 -0.00079 0.00000 -0.02372 -0.02385 0.48441 D71 -1.20938 -0.00071 0.00000 -0.02213 -0.02222 -1.23160 D72 1.95624 0.00009 0.00000 -0.01347 -0.01344 1.94279 D73 -0.03635 -0.00082 0.00000 -0.01261 -0.01253 -0.04887 D74 -2.71042 0.00651 0.00000 0.00807 0.00831 -2.70211 D75 -0.00007 0.00000 0.00000 0.00001 0.00001 -0.00006 D76 1.80601 0.00098 0.00000 -0.02187 -0.02156 1.78445 D77 -1.93338 -0.00478 0.00000 -0.01813 -0.01788 -1.95126 D78 1.93352 0.00478 0.00000 0.01810 0.01785 1.95137 D79 -2.54359 0.00576 0.00000 -0.00378 -0.00372 -2.54731 D80 0.00021 0.00000 0.00000 -0.00004 -0.00004 0.00016 D81 -1.80722 -0.00098 0.00000 0.02206 0.02175 -1.78548 D82 -0.00115 0.00000 0.00000 0.00019 0.00018 -0.00096 D83 2.54265 -0.00576 0.00000 0.00392 0.00386 2.54651 D84 2.08574 0.00575 0.00000 0.05530 0.05562 2.14137 D85 -1.98668 -0.00038 0.00000 0.00154 0.00163 -1.98505 D86 0.05730 0.00152 0.00000 0.02045 0.02049 0.07779 D87 0.45628 0.00257 0.00000 0.01373 0.01387 0.47015 D88 1.56445 0.00246 0.00000 0.00746 0.00741 1.57187 D89 2.58749 0.00006 0.00000 0.00312 0.00322 2.59070 D90 -2.58753 -0.00006 0.00000 -0.00314 -0.00324 -2.59077 D91 -1.56457 -0.00246 0.00000 -0.00747 -0.00742 -1.57199 D92 -0.45640 -0.00258 0.00000 -0.01373 -0.01388 -0.47028 D93 -0.05718 -0.00152 0.00000 -0.02048 -0.02051 -0.07769 D94 -2.08564 -0.00575 0.00000 -0.05533 -0.05564 -2.14128 D95 1.98684 0.00038 0.00000 -0.00157 -0.00166 1.98517 D96 -1.95615 -0.00008 0.00000 0.01350 0.01347 -1.94268 D97 0.03602 0.00082 0.00000 0.01268 0.01259 0.04861 D98 2.71122 -0.00650 0.00000 -0.00815 -0.00841 2.70281 Item Value Threshold Converged? Maximum Force 0.015335 0.000450 NO RMS Force 0.003645 0.000300 NO Maximum Displacement 0.121776 0.001800 NO RMS Displacement 0.031910 0.001200 NO Predicted change in Energy=-4.917641D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.134608 1.360220 0.108101 2 6 0 -2.072305 0.703187 -0.677654 3 6 0 -2.072755 -0.701990 -0.678084 4 6 0 -1.135687 -1.360187 0.107363 5 6 0 -0.710110 -0.776494 1.435524 6 6 0 -0.709836 0.775422 1.436073 7 1 0 -0.998354 2.436045 0.006905 8 1 0 -2.656353 1.247442 -1.415743 9 1 0 -2.657141 -1.245396 -1.416541 10 1 0 -0.999858 -2.435970 0.005262 11 1 0 -1.412918 -1.142660 2.201894 12 1 0 0.275836 1.169279 1.725156 13 1 0 0.275566 -1.170923 1.723835 14 1 0 -1.412918 1.141305 2.202321 15 6 0 0.689501 0.696327 -1.003004 16 8 0 1.746920 1.153568 -0.210162 17 6 0 2.384104 -0.000481 0.350393 18 6 0 0.689471 -0.695524 -1.003778 19 1 0 0.419553 1.383678 -1.784827 20 1 0 3.445347 -0.000479 0.067146 21 1 0 2.236839 -0.001043 1.437280 22 1 0 0.418809 -1.382206 -1.785905 23 8 0 1.746635 -1.153833 -0.211350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388661 0.000000 3 C 2.398107 1.405177 0.000000 4 C 2.720407 2.398128 1.388614 0.000000 5 C 2.551038 2.917285 2.515888 1.511895 0.000000 6 C 1.511929 2.515827 2.917183 2.551009 1.551916 7 H 1.089131 2.150532 3.386859 3.800044 3.527668 8 H 2.156508 1.087244 2.164489 3.381125 4.001737 9 H 3.381106 2.164478 1.087252 2.156452 3.484979 10 H 3.799972 3.386861 2.150525 1.089120 2.209857 11 H 3.275032 3.483352 2.987281 2.123967 1.102425 12 H 2.154223 3.391829 3.846179 3.317808 2.200456 13 H 3.317509 3.846029 3.391714 2.154167 1.100116 14 H 2.123944 2.986804 3.482795 3.274625 2.181713 15 C 2.236667 2.780912 3.113024 2.965379 3.174040 16 O 2.906407 3.874000 4.272232 3.837865 3.531348 17 C 3.780416 4.627268 4.627470 3.781110 3.369550 18 C 2.964729 3.112901 2.781368 2.237769 2.813463 19 H 2.449314 2.810384 3.433146 3.678036 4.038953 20 H 4.777987 5.611983 5.612213 4.778733 4.443251 21 H 3.871229 4.851558 4.851670 3.871677 3.047267 22 H 3.677126 3.432598 2.810312 2.449776 3.466836 23 O 3.837196 4.272033 3.874241 2.907222 2.981640 6 7 8 9 10 6 C 0.000000 7 H 2.209849 0.000000 8 H 3.484908 2.487100 0.000000 9 H 4.001639 4.281447 2.492838 0.000000 10 H 3.527659 4.872016 4.281443 2.487082 0.000000 11 H 2.181707 4.218646 4.510656 3.827757 2.582337 12 H 1.100109 2.486090 4.297568 4.929835 4.193239 13 H 2.200473 4.192963 4.929664 4.297474 2.486070 14 H 1.102420 2.582260 3.827243 4.510056 4.218363 15 C 2.813093 2.625907 3.415965 3.891184 3.698894 16 O 2.981398 3.037827 4.566296 5.158114 4.525039 17 C 3.369450 4.182782 5.484775 5.485073 4.183530 18 C 3.174053 3.698237 3.890934 3.416511 2.627003 19 H 3.466942 2.515599 3.100964 4.063707 4.450714 20 H 4.443144 5.068210 6.402110 6.402461 5.069052 21 H 3.047260 4.295562 5.800154 5.800324 4.296016 22 H 4.038606 4.449894 4.063088 3.101067 2.516210 23 O 3.531328 4.524359 5.157809 4.566631 3.038753 11 12 13 14 15 11 H 0.000000 12 H 2.902453 0.000000 13 H 1.755083 2.340203 0.000000 14 H 2.283966 1.755095 2.902813 0.000000 15 C 4.251283 2.799582 3.330707 3.859051 0.000000 16 O 4.590780 2.431007 3.362809 3.975526 1.398501 17 C 4.376072 2.775448 2.775286 4.376150 2.277916 18 C 3.859572 3.331016 2.799498 4.251241 1.391851 19 H 5.063031 3.519461 4.342514 4.394774 1.075440 20 H 5.428118 3.763394 3.763252 5.428202 3.037342 21 H 3.899827 2.301752 2.301592 3.900125 2.972468 22 H 4.394900 4.342588 3.519010 5.062537 2.237522 23 O 3.975757 3.363058 2.430900 4.590887 2.273178 16 17 18 19 20 16 O 0.000000 17 C 1.432499 0.000000 18 C 2.273140 2.277859 0.000000 19 H 2.072299 3.214735 2.237404 0.000000 20 H 2.072047 1.098392 3.037238 3.808034 0.000000 21 H 2.070559 1.096819 2.972443 3.949931 1.826954 22 H 3.267567 3.214859 1.075413 2.765884 3.808267 23 O 2.307402 1.432530 1.398422 3.267406 2.072054 21 22 23 21 H 0.000000 22 H 3.949907 0.000000 23 O 2.070557 2.072318 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 -1.141574 1.360180 0.091069 2 6 0 -2.067835 0.703073 -0.708075 3 6 0 -2.068222 -0.702105 -0.708444 4 6 0 -1.142534 -1.360226 0.090445 5 6 0 -0.736148 -0.776453 1.424569 6 6 0 -0.735944 0.775463 1.425047 7 1 0 -1.003920 2.436007 -0.008206 8 1 0 -2.641216 1.247269 -1.454523 9 1 0 -2.641893 -1.245569 -1.455213 10 1 0 -1.005206 -2.436009 -0.009638 11 1 0 -1.449903 -1.142612 2.180757 12 1 0 0.245447 1.169374 1.728274 13 1 0 0.245290 -1.170829 1.727061 14 1 0 -1.450001 1.141354 2.181075 15 6 0 0.698370 0.696309 -0.993624 16 8 0 1.744246 1.153631 -0.185661 17 6 0 2.373338 -0.000366 0.384065 18 6 0 0.698407 -0.695541 -0.994332 19 1 0 0.439680 1.383613 -1.779286 20 1 0 3.438550 -0.000334 0.116128 21 1 0 2.210439 -0.000883 1.468720 22 1 0 0.439062 -1.382271 -1.780243 23 8 0 1.744070 -1.153770 -0.186743 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9063342 1.0592242 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 656.3012628809 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: "H:\Desktop\labs\year_3\Comp_TS\exercise\exercise 2\exo_TS_b3lyp_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000025 0.006235 -0.000019 Ang= 0.71 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.486813587 A.U. after 13 cycles NFock= 13 Conv=0.52D-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 0.008643086 -0.000582270 -0.003668428 2 6 -0.008263030 -0.006048993 0.001192592 3 6 -0.008254588 0.006059622 0.001189969 4 6 0.008658316 0.000586201 -0.003671912 5 6 -0.000207881 -0.002878585 0.004857498 6 6 -0.000210169 0.002875050 0.004860607 7 1 -0.002390300 0.000224612 0.000484122 8 1 0.000580587 0.000240665 -0.001146753 9 1 0.000581408 -0.000240277 -0.001144539 10 1 -0.002393123 -0.000229674 0.000484160 11 1 0.001508753 0.000581296 -0.001407288 12 1 -0.003323671 0.000542015 -0.001801245 13 1 -0.003325486 -0.000539630 -0.001799618 14 1 0.001508851 -0.000581610 -0.001408874 15 6 -0.000814704 0.009558232 0.009117977 16 8 0.004061569 -0.005748750 -0.001403054 17 6 -0.007253752 0.000005079 -0.007833866 18 6 -0.000823801 -0.009566915 0.009125378 19 1 0.001632906 -0.002791567 -0.004251678 20 1 0.000424435 -0.000002358 0.003741379 21 1 0.003958578 -0.000000875 0.000137049 22 1 0.001635549 0.002790217 -0.004256857 23 8 0.004066467 0.005748513 -0.001396618 ------------------------------------------------------------------- Cartesian Forces: Max 0.009566915 RMS 0.004104022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005759687 RMS 0.001409273 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04204 0.00052 0.00057 0.00209 0.00369 Eigenvalues --- 0.00737 0.01363 0.01369 0.01493 0.01583 Eigenvalues --- 0.01828 0.01977 0.02291 0.02359 0.02510 Eigenvalues --- 0.02908 0.03108 0.03316 0.03320 0.03727 Eigenvalues --- 0.04171 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 --- 0.16922 0.18900 0.23091 0.23913 0.25535 Eigenvalues --- 0.26075 0.27577 0.28270 0.29836 0.30385 Eigenvalues --- 0.31001 0.32081 0.33288 0.33984 0.35163 Eigenvalues --- 0.35184 0.36042 0.36146 0.38802 0.38925 Eigenvalues --- 0.40714 0.40995 0.43290 Eigenvectors required to have negative eigenvalues: R4 R11 D83 D79 D74 1 -0.55598 -0.55560 -0.18266 0.18262 0.14316 D98 R20 D81 D76 D2 1 -0.14306 0.13455 -0.11441 0.11437 -0.11015 RFO step: Lambda0=7.678721613D-04 Lambda=-3.69046779D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02753074 RMS(Int)= 0.00035373 Iteration 2 RMS(Cart)= 0.00034759 RMS(Int)= 0.00016670 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016670 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62419 0.00576 0.00000 -0.00478 -0.00491 2.61928 R2 2.85713 0.00125 0.00000 0.00506 0.00511 2.86224 R3 2.05816 -0.00012 0.00000 -0.00021 -0.00021 2.05794 R4 4.22669 0.00084 0.00000 0.12894 0.12907 4.35576 R5 2.65540 -0.00454 0.00000 0.00382 0.00355 2.65895 R6 2.05459 0.00059 0.00000 0.00192 0.00192 2.05651 R7 2.62410 0.00576 0.00000 -0.00471 -0.00483 2.61926 R8 2.05461 0.00058 0.00000 0.00190 0.00190 2.05651 R9 2.85707 0.00125 0.00000 0.00511 0.00516 2.86222 R10 2.05814 -0.00012 0.00000 -0.00019 -0.00019 2.05794 R11 4.22877 0.00083 0.00000 0.12783 0.12796 4.35673 R12 2.93270 0.00133 0.00000 0.01205 0.01198 2.94468 R13 2.08328 -0.00213 0.00000 -0.00675 -0.00675 2.07653 R14 2.07892 -0.00230 0.00000 -0.00846 -0.00846 2.07045 R15 2.07891 -0.00230 0.00000 -0.00845 -0.00845 2.07045 R16 2.08327 -0.00213 0.00000 -0.00674 -0.00674 2.07653 R17 4.34968 0.00153 0.00000 0.07389 0.07388 4.42357 R18 4.34938 0.00153 0.00000 0.07384 0.07384 4.42322 R19 2.64278 -0.00220 0.00000 -0.01151 -0.01151 2.63127 R20 2.63022 0.00241 0.00000 -0.00818 -0.00775 2.62246 R21 2.03229 0.00090 0.00000 0.00289 0.00289 2.03517 R22 2.70703 -0.00402 0.00000 -0.01494 -0.01506 2.69198 R23 2.07566 -0.00055 0.00000 0.00032 0.00032 2.07598 R24 2.07269 -0.00059 0.00000 0.00197 0.00182 2.07450 R25 2.70709 -0.00402 0.00000 -0.01498 -0.01509 2.69200 R26 2.03224 0.00090 0.00000 0.00293 0.00293 2.03517 R27 2.64264 -0.00220 0.00000 -0.01141 -0.01140 2.63123 A1 2.09867 -0.00030 0.00000 0.00100 0.00124 2.09990 A2 2.09354 -0.00069 0.00000 -0.01166 -0.01209 2.08146 A3 1.70033 0.00292 0.00000 0.02246 0.02233 1.72266 A4 2.01366 0.00020 0.00000 0.00484 0.00494 2.01860 A5 1.66332 -0.00130 0.00000 -0.02546 -0.02542 1.63791 A6 1.71632 0.00019 0.00000 0.01635 0.01657 1.73289 A7 2.06409 -0.00015 0.00000 0.00349 0.00337 2.06746 A8 2.10600 -0.00008 0.00000 -0.00660 -0.00682 2.09917 A9 2.09463 0.00001 0.00000 -0.00355 -0.00383 2.09080 A10 2.06418 -0.00014 0.00000 0.00344 0.00332 2.06750 A11 2.09460 0.00001 0.00000 -0.00352 -0.00380 2.09080 A12 2.10596 -0.00008 0.00000 -0.00658 -0.00681 2.09915 A13 2.09885 -0.00030 0.00000 0.00091 0.00115 2.10000 A14 2.09362 -0.00069 0.00000 -0.01172 -0.01215 2.08146 A15 1.69990 0.00292 0.00000 0.02270 0.02257 1.72247 A16 2.01373 0.00020 0.00000 0.00479 0.00489 2.01862 A17 1.66287 -0.00130 0.00000 -0.02526 -0.02522 1.63765 A18 1.71643 0.00018 0.00000 0.01642 0.01664 1.73307 A19 1.96755 -0.00039 0.00000 -0.00013 -0.00031 1.96724 A20 1.87864 0.00009 0.00000 -0.00032 -0.00035 1.87829 A21 1.92198 -0.00001 0.00000 -0.00744 -0.00719 1.91479 A22 1.90923 0.00015 0.00000 -0.00231 -0.00214 1.90709 A23 1.93722 0.00030 0.00000 0.01025 0.01012 1.94734 A24 1.84411 -0.00013 0.00000 -0.00039 -0.00045 1.84366 A25 1.96755 -0.00039 0.00000 -0.00012 -0.00030 1.96725 A26 1.92202 -0.00001 0.00000 -0.00742 -0.00717 1.91485 A27 1.87858 0.00009 0.00000 -0.00032 -0.00035 1.87822 A28 1.93721 0.00030 0.00000 0.01025 0.01011 1.94732 A29 1.90924 0.00015 0.00000 -0.00232 -0.00215 1.90709 A30 1.84414 -0.00013 0.00000 -0.00040 -0.00046 1.84368 A31 2.15129 0.00000 0.00000 0.00515 0.00497 2.15627 A32 2.15152 0.00000 0.00000 0.00512 0.00495 2.15646 A33 1.81107 0.00234 0.00000 0.03132 0.03124 1.84231 A34 1.87243 -0.00033 0.00000 -0.00662 -0.00661 1.86582 A35 1.53751 0.00144 0.00000 0.00813 0.00763 1.54514 A36 1.90422 -0.00096 0.00000 -0.00059 -0.00083 1.90340 A37 1.97465 0.00161 0.00000 0.02152 0.02105 1.99570 A38 2.26364 -0.00235 0.00000 -0.03643 -0.03625 2.22739 A39 1.87001 0.00008 0.00000 -0.00301 -0.00317 1.86684 A40 1.90588 0.00048 0.00000 0.01018 0.01010 1.91598 A41 1.90547 -0.00011 0.00000 0.01089 0.01094 1.91641 A42 1.87259 0.00166 0.00000 0.00327 0.00294 1.87553 A43 1.96629 -0.00221 0.00000 -0.04333 -0.04330 1.92299 A44 1.90586 0.00048 0.00000 0.01019 0.01011 1.91597 A45 1.90543 -0.00011 0.00000 0.01091 0.01096 1.91639 A46 1.87210 -0.00033 0.00000 -0.00643 -0.00642 1.86568 A47 1.53698 0.00144 0.00000 0.00849 0.00799 1.54498 A48 1.81097 0.00234 0.00000 0.03143 0.03135 1.84232 A49 2.26391 -0.00235 0.00000 -0.03662 -0.03644 2.22747 A50 1.90435 -0.00096 0.00000 -0.00068 -0.00092 1.90343 A51 1.97482 0.00161 0.00000 0.02145 0.02095 1.99577 A52 1.06658 -0.00019 0.00000 -0.00783 -0.00791 1.05867 A53 1.81117 -0.00015 0.00000 -0.00277 -0.00277 1.80840 A54 1.81115 -0.00015 0.00000 -0.00282 -0.00281 1.80834 A55 1.86999 0.00008 0.00000 -0.00300 -0.00315 1.86683 D1 -0.60704 -0.00163 0.00000 0.00781 0.00768 -0.59936 D2 2.73983 -0.00045 0.00000 0.04474 0.04472 2.78455 D3 2.96573 0.00042 0.00000 0.02205 0.02177 2.98750 D4 0.02941 0.00160 0.00000 0.05898 0.05880 0.08822 D5 1.14861 -0.00144 0.00000 -0.00818 -0.00830 1.14031 D6 -1.78770 -0.00026 0.00000 0.02875 0.02874 -1.75897 D7 0.57625 0.00147 0.00000 -0.00857 -0.00845 0.56780 D8 2.75017 0.00157 0.00000 -0.00089 -0.00091 2.74926 D9 -1.53080 0.00146 0.00000 -0.00539 -0.00534 -1.53614 D10 -2.97772 -0.00069 0.00000 -0.02606 -0.02605 -3.00377 D11 -0.80380 -0.00059 0.00000 -0.01838 -0.01851 -0.82231 D12 1.19842 -0.00070 0.00000 -0.02288 -0.02294 1.17547 D13 -1.20026 -0.00110 0.00000 -0.01959 -0.01937 -1.21963 D14 0.97366 -0.00100 0.00000 -0.01191 -0.01183 0.96183 D15 2.97587 -0.00111 0.00000 -0.01641 -0.01626 2.95961 D16 -3.01399 0.00118 0.00000 0.00073 0.00081 -3.01319 D17 -0.99968 0.00104 0.00000 0.01172 0.01158 -0.98810 D18 1.29052 -0.00100 0.00000 -0.02572 -0.02577 1.26476 D19 -0.89375 0.00115 0.00000 0.00065 0.00064 -0.89311 D20 1.12057 0.00101 0.00000 0.01165 0.01141 1.13198 D21 -2.87241 -0.00103 0.00000 -0.02579 -0.02593 -2.89835 D22 1.14221 0.00111 0.00000 0.00316 0.00305 1.14526 D23 -3.12666 0.00097 0.00000 0.01415 0.01382 -3.11284 D24 -0.83646 -0.00107 0.00000 -0.02328 -0.02352 -0.85998 D25 0.00017 0.00000 0.00000 -0.00013 -0.00013 0.00004 D26 -2.93766 0.00118 0.00000 0.03699 0.03715 -2.90051 D27 2.93786 -0.00118 0.00000 -0.03719 -0.03735 2.90051 D28 0.00003 0.00000 0.00000 -0.00007 -0.00007 -0.00004 D29 0.60657 0.00163 0.00000 -0.00754 -0.00742 0.59915 D30 -2.96532 -0.00042 0.00000 -0.02236 -0.02208 -2.98740 D31 -1.14833 0.00143 0.00000 0.00809 0.00820 -1.14013 D32 -2.74016 0.00045 0.00000 -0.04453 -0.04451 -2.78467 D33 -0.02887 -0.00160 0.00000 -0.05935 -0.05916 -0.08804 D34 1.78812 0.00026 0.00000 -0.02890 -0.02888 1.75924 D35 -0.57545 -0.00147 0.00000 0.00827 0.00815 -0.56730 D36 1.53163 -0.00146 0.00000 0.00509 0.00504 1.53667 D37 -2.74936 -0.00157 0.00000 0.00060 0.00061 -2.74875 D38 2.97768 0.00069 0.00000 0.02630 0.02629 3.00397 D39 -1.19842 0.00070 0.00000 0.02313 0.02319 -1.17523 D40 0.80377 0.00059 0.00000 0.01863 0.01876 0.82253 D41 1.20032 0.00110 0.00000 0.01966 0.01944 1.21976 D42 -2.97578 0.00111 0.00000 0.01648 0.01634 -2.95944 D43 -0.97359 0.00100 0.00000 0.01199 0.01191 -0.96168 D44 0.99974 -0.00104 0.00000 -0.01178 -0.01164 0.98810 D45 -1.29048 0.00100 0.00000 0.02567 0.02572 -1.26476 D46 3.01401 -0.00118 0.00000 -0.00077 -0.00085 3.01316 D47 -1.12052 -0.00101 0.00000 -0.01170 -0.01147 -1.13199 D48 2.87245 0.00103 0.00000 0.02575 0.02589 2.89834 D49 0.89375 -0.00115 0.00000 -0.00069 -0.00068 0.89307 D50 3.12672 -0.00097 0.00000 -0.01421 -0.01388 3.11284 D51 0.83650 0.00107 0.00000 0.02324 0.02348 0.85998 D52 -1.14220 -0.00112 0.00000 -0.00320 -0.00309 -1.14529 D53 -0.00046 0.00000 0.00000 0.00016 0.00016 -0.00030 D54 -2.16603 0.00007 0.00000 0.00218 0.00209 -2.16395 D55 2.08896 -0.00003 0.00000 -0.00190 -0.00194 2.08702 D56 -2.08996 0.00004 0.00000 0.00222 0.00227 -2.08769 D57 2.02765 0.00011 0.00000 0.00423 0.00419 2.03185 D58 -0.00053 0.00000 0.00000 0.00016 0.00016 -0.00037 D59 2.16508 -0.00007 0.00000 -0.00188 -0.00179 2.16329 D60 -0.00050 0.00000 0.00000 0.00014 0.00014 -0.00036 D61 -2.02869 -0.00011 0.00000 -0.00393 -0.00389 -2.03258 D62 1.74749 0.00017 0.00000 0.02724 0.02728 1.77477 D63 -0.44376 0.00046 0.00000 0.02543 0.02566 -0.41811 D64 -2.51169 0.00020 0.00000 0.02301 0.02312 -2.48857 D65 -1.74680 -0.00017 0.00000 -0.02748 -0.02752 -1.77432 D66 0.44447 -0.00046 0.00000 -0.02565 -0.02588 0.41859 D67 2.51243 -0.00020 0.00000 -0.02326 -0.02337 2.48906 D68 -0.48472 0.00060 0.00000 0.03159 0.03158 -0.45314 D69 1.23127 0.00048 0.00000 0.02848 0.02848 1.25975 D70 0.48441 -0.00060 0.00000 -0.03150 -0.03148 0.45293 D71 -1.23160 -0.00048 0.00000 -0.02846 -0.02846 -1.26006 D72 1.94279 -0.00021 0.00000 -0.01921 -0.01914 1.92366 D73 -0.04887 -0.00057 0.00000 -0.02673 -0.02675 -0.07562 D74 -2.70211 0.00289 0.00000 0.00975 0.01026 -2.69185 D75 -0.00006 0.00000 0.00000 0.00004 0.00004 -0.00002 D76 1.78445 0.00053 0.00000 -0.01230 -0.01226 1.77219 D77 -1.95126 -0.00209 0.00000 -0.03288 -0.03270 -1.98396 D78 1.95137 0.00209 0.00000 0.03277 0.03259 1.98396 D79 -2.54731 0.00262 0.00000 0.02044 0.02029 -2.52701 D80 0.00016 0.00000 0.00000 -0.00014 -0.00014 0.00003 D81 -1.78548 -0.00053 0.00000 0.01299 0.01295 -1.77253 D82 -0.00096 0.00000 0.00000 0.00065 0.00064 -0.00032 D83 2.54651 -0.00262 0.00000 -0.01993 -0.01979 2.52672 D84 2.14137 0.00278 0.00000 0.06247 0.06253 2.20390 D85 -1.98505 0.00028 0.00000 0.02233 0.02235 -1.96270 D86 0.07779 0.00102 0.00000 0.04301 0.04318 0.12097 D87 0.47015 0.00106 0.00000 0.01266 0.01271 0.48286 D88 1.57187 0.00082 0.00000 0.00368 0.00365 1.57552 D89 2.59070 0.00012 0.00000 0.00449 0.00453 2.59523 D90 -2.59077 -0.00012 0.00000 -0.00449 -0.00453 -2.59530 D91 -1.57199 -0.00082 0.00000 -0.00364 -0.00361 -1.57561 D92 -0.47028 -0.00106 0.00000 -0.01263 -0.01267 -0.48295 D93 -0.07769 -0.00102 0.00000 -0.04309 -0.04326 -0.12096 D94 -2.14128 -0.00278 0.00000 -0.06254 -0.06261 -2.20389 D95 1.98517 -0.00028 0.00000 -0.02243 -0.02245 1.96272 D96 -1.94268 0.00021 0.00000 0.01920 0.01913 -1.92355 D97 0.04861 0.00057 0.00000 0.02695 0.02697 0.07558 D98 2.70281 -0.00289 0.00000 -0.01018 -0.01070 2.69211 Item Value Threshold Converged? Maximum Force 0.005760 0.000450 NO RMS Force 0.001409 0.000300 NO Maximum Displacement 0.118054 0.001800 NO RMS Displacement 0.027489 0.001200 NO Predicted change in Energy=-1.624322D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.169607 1.364086 0.115476 2 6 0 -2.111394 0.704156 -0.658281 3 6 0 -2.111773 -0.702899 -0.658766 4 6 0 -1.170397 -1.363910 0.114555 5 6 0 -0.721315 -0.779627 1.437817 6 6 0 -0.721088 0.778628 1.438421 7 1 0 -1.060825 2.443104 0.016252 8 1 0 -2.676733 1.245307 -1.414491 9 1 0 -2.677433 -1.243223 -1.415327 10 1 0 -1.062158 -2.442907 0.014506 11 1 0 -1.410812 -1.142437 2.212699 12 1 0 0.262030 1.181234 1.706395 13 1 0 0.261772 -1.182751 1.705123 14 1 0 -1.410766 1.141040 2.213326 15 6 0 0.731516 0.694181 -1.002488 16 8 0 1.797984 1.148329 -0.230996 17 6 0 2.415268 -0.000525 0.342055 18 6 0 0.731358 -0.693567 -1.003130 19 1 0 0.455378 1.351987 -1.809270 20 1 0 3.488927 -0.000566 0.109487 21 1 0 2.263299 -0.001010 1.429266 22 1 0 0.454832 -1.350635 -1.810376 23 8 0 1.797677 -1.148704 -0.232051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386063 0.000000 3 C 2.399907 1.407055 0.000000 4 C 2.727996 2.399927 1.386055 0.000000 5 C 2.558331 2.920199 2.516927 1.514624 0.000000 6 C 1.514633 2.516874 2.920123 2.558314 1.558256 7 H 1.089018 2.140708 3.384889 3.809859 3.538660 8 H 2.150892 1.088258 2.164672 3.378616 4.007453 9 H 3.378603 2.164672 1.088259 2.150875 3.490237 10 H 3.809847 3.384900 2.140704 1.089017 2.215511 11 H 3.277069 3.484716 2.988286 2.123455 1.098853 12 H 2.148032 3.384145 3.844330 3.326193 2.209995 13 H 3.325988 3.844218 3.384072 2.147984 1.095637 14 H 2.123413 2.987955 3.484312 3.276796 2.183053 15 C 2.304969 2.863689 3.186576 3.016753 3.199675 16 O 2.995528 3.957663 4.346979 3.904105 3.584525 17 C 3.842503 4.689128 4.689250 3.842860 3.412602 18 C 3.016435 3.186502 2.863925 2.305484 2.841811 19 H 2.519001 2.886656 3.483745 3.704098 4.058566 20 H 4.854302 5.696464 5.696606 4.854692 4.483028 21 H 3.921016 4.898270 4.898344 3.921254 3.084516 22 H 3.703703 3.483534 2.886733 2.519306 3.501447 23 O 3.903800 4.346907 3.957856 2.995983 3.044668 6 7 8 9 10 6 C 0.000000 7 H 2.215506 0.000000 8 H 3.490193 2.468380 0.000000 9 H 4.007374 4.272218 2.488531 0.000000 10 H 3.538665 4.886011 4.272214 2.468355 0.000000 11 H 2.183052 4.219357 4.523316 3.844094 2.577758 12 H 1.095637 2.489748 4.287232 4.925808 4.213117 13 H 2.210011 4.212882 4.925674 4.287166 2.489773 14 H 1.098852 2.577782 3.843774 4.522862 4.219125 15 C 2.841694 2.703525 3.477016 3.942703 3.754046 16 O 3.044561 3.148073 4.629595 5.210712 4.597571 17 C 3.412598 4.261537 5.528655 5.528861 4.262043 18 C 3.199708 3.753634 3.942529 3.477339 2.704159 19 H 3.501472 2.611884 3.158694 4.087152 4.475522 20 H 4.483016 5.165314 6.472254 6.472500 5.165890 21 H 3.084556 4.361204 5.834738 5.834864 4.361544 22 H 4.058476 4.475069 4.086850 3.158906 2.612376 23 O 3.584587 4.597148 5.210546 4.629869 3.148715 11 12 13 14 15 11 H 0.000000 12 H 2.907609 0.000000 13 H 1.748369 2.363985 0.000000 14 H 2.283477 1.748382 2.907861 0.000000 15 C 4.277869 2.792075 3.327866 3.889796 0.000000 16 O 4.638494 2.472594 3.397416 4.033713 1.392410 17 C 4.409327 2.809700 2.809477 4.409463 2.263942 18 C 3.889979 3.328164 2.791854 4.277858 1.387748 19 H 5.087342 3.525115 4.337434 4.439399 1.076967 20 H 5.452964 3.789411 3.789214 5.453109 3.053274 21 H 3.926285 2.340850 2.340666 3.926548 2.956869 22 H 4.439494 4.337650 3.524796 5.087148 2.215967 23 O 4.033763 3.397704 2.472410 4.638632 2.264177 16 17 18 19 20 16 O 0.000000 17 C 1.424532 0.000000 18 C 2.264169 2.263931 0.000000 19 H 2.082070 3.209152 2.215923 0.000000 20 H 2.072481 1.098559 3.053253 3.835811 0.000000 21 H 2.072189 1.097781 2.956861 3.948074 1.801105 22 H 3.247048 3.209216 1.076964 2.702623 3.835921 23 O 2.297033 1.424546 1.392389 3.246974 2.072486 21 22 23 21 H 0.000000 22 H 3.948078 0.000000 23 O 2.072192 2.082094 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 -1.183303 1.363984 0.082728 2 6 0 -2.103489 0.703772 -0.716364 3 6 0 -2.103700 -0.703283 -0.716540 4 6 0 -1.183770 -1.364012 0.082406 5 6 0 -0.771136 -0.779381 1.417331 6 6 0 -0.771096 0.778875 1.417586 7 1 0 -1.071965 2.442992 -0.013726 8 1 0 -2.647979 1.244688 -1.487887 9 1 0 -2.648384 -1.243842 -1.488176 10 1 0 -1.072715 -2.443019 -0.014398 11 1 0 -1.481543 -1.142097 2.173134 12 1 0 0.204275 1.181654 1.712275 13 1 0 0.204311 -1.182331 1.711534 14 1 0 -1.481764 1.141380 2.173243 15 6 0 0.747777 0.694048 -0.982633 16 8 0 1.792681 1.148492 -0.182345 17 6 0 2.394176 -0.000162 0.407646 18 6 0 0.747789 -0.693699 -0.982964 19 1 0 0.493752 1.351642 -1.796820 20 1 0 3.473798 -0.000131 0.204550 21 1 0 2.212509 -0.000421 1.490290 22 1 0 0.493532 -1.350981 -1.797326 23 8 0 1.792655 -1.148541 -0.182887 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9097650 1.0247931 0.9593790 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 652.1167376161 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: "H:\Desktop\labs\year_3\Comp_TS\exercise\exercise 2\exo_TS_b3lyp_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000093 0.005303 -0.000032 Ang= 0.61 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488546709 A.U. after 13 cycles NFock= 13 Conv=0.57D-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 0.000992145 0.000061922 -0.000510584 2 6 -0.001322913 -0.000252017 -0.000005391 3 6 -0.001316182 0.000251026 0.000000661 4 6 0.000989523 -0.000055908 -0.000514549 5 6 -0.000470824 0.000035236 0.000446460 6 6 -0.000470824 -0.000037252 0.000450104 7 1 -0.000298285 0.000082186 0.000329837 8 1 -0.000002169 -0.000008944 -0.000053075 9 1 -0.000001631 0.000008933 -0.000053610 10 1 -0.000296028 -0.000081723 0.000328426 11 1 0.000004291 0.000012192 0.000041445 12 1 -0.000232997 0.000223807 -0.000411609 13 1 -0.000232168 -0.000222683 -0.000408751 14 1 0.000005773 -0.000012844 0.000042370 15 6 -0.000535378 0.001378247 0.001107916 16 8 0.001353651 -0.000041424 -0.000357033 17 6 0.000131931 -0.000000578 -0.000640816 18 6 -0.000533131 -0.001380937 0.001107885 19 1 0.000289345 -0.000356802 -0.000553698 20 1 0.000049579 -0.000000555 0.000215457 21 1 0.000254877 -0.000000339 0.000345571 22 1 0.000291086 0.000357071 -0.000551271 23 8 0.001350328 0.000041385 -0.000355745 ------------------------------------------------------------------- Cartesian Forces: Max 0.001380937 RMS 0.000543128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001015095 RMS 0.000248895 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.04111 0.00052 0.00058 0.00208 0.00369 Eigenvalues --- 0.00736 0.01368 0.01421 0.01492 0.01528 Eigenvalues --- 0.01783 0.01977 0.02290 0.02353 0.02509 Eigenvalues --- 0.02902 0.03107 0.03311 0.03319 0.03726 Eigenvalues --- 0.04128 0.04286 0.04727 0.05037 0.05276 Eigenvalues --- 0.05293 0.05448 0.05471 0.06222 0.06463 Eigenvalues --- 0.08231 0.08347 0.08869 0.09356 0.11190 Eigenvalues --- 0.11771 0.12154 0.12716 0.15483 0.16226 Eigenvalues --- 0.16912 0.18888 0.23044 0.23907 0.25521 Eigenvalues --- 0.26043 0.27575 0.28250 0.29812 0.30385 Eigenvalues --- 0.30983 0.32069 0.33289 0.33977 0.35163 Eigenvalues --- 0.35184 0.36041 0.36145 0.38802 0.38924 Eigenvalues --- 0.40706 0.40978 0.43201 Eigenvectors required to have negative eigenvalues: R4 R11 D79 D83 D74 1 0.55820 0.55798 -0.17999 0.17995 -0.14543 D98 R20 D76 D81 D29 1 0.14542 -0.13254 -0.11204 0.11198 -0.10535 RFO step: Lambda0=3.124991191D-06 Lambda=-2.23860097D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00856733 RMS(Int)= 0.00007641 Iteration 2 RMS(Cart)= 0.00006837 RMS(Int)= 0.00004337 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004337 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61928 0.00102 0.00000 0.00044 0.00044 2.61971 R2 2.86224 0.00009 0.00000 0.00072 0.00068 2.86293 R3 2.05794 0.00002 0.00000 0.00010 0.00010 2.05804 R4 4.35576 0.00064 0.00000 0.02408 0.02411 4.37987 R5 2.65895 -0.00009 0.00000 0.00189 0.00188 2.66083 R6 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R7 2.61926 0.00101 0.00000 0.00049 0.00048 2.61975 R8 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R9 2.86222 0.00009 0.00000 0.00076 0.00073 2.86295 R10 2.05794 0.00002 0.00000 0.00010 0.00010 2.05805 R11 4.35673 0.00064 0.00000 0.02276 0.02278 4.37952 R12 2.94468 -0.00003 0.00000 0.00035 0.00032 2.94500 R13 2.07653 0.00002 0.00000 0.00012 0.00012 2.07665 R14 2.07045 0.00016 0.00000 -0.00020 -0.00025 2.07021 R15 2.07045 0.00016 0.00000 -0.00019 -0.00024 2.07022 R16 2.07653 0.00002 0.00000 0.00013 0.00013 2.07666 R17 4.42357 0.00052 0.00000 -0.00020 -0.00022 4.42335 R18 4.42322 0.00052 0.00000 0.00017 0.00015 4.42337 R19 2.63127 0.00053 0.00000 0.00098 0.00105 2.63232 R20 2.62246 0.00089 0.00000 0.00196 0.00205 2.62451 R21 2.03517 0.00012 0.00000 0.00057 0.00057 2.03574 R22 2.69198 -0.00013 0.00000 0.00082 0.00078 2.69276 R23 2.07598 0.00000 0.00000 -0.00088 -0.00088 2.07510 R24 2.07450 0.00027 0.00000 0.00176 0.00178 2.07629 R25 2.69200 -0.00013 0.00000 0.00077 0.00074 2.69274 R26 2.03517 0.00012 0.00000 0.00059 0.00059 2.03576 R27 2.63123 0.00053 0.00000 0.00108 0.00115 2.63238 A1 2.09990 -0.00011 0.00000 -0.00054 -0.00054 2.09936 A2 2.08146 -0.00005 0.00000 -0.00065 -0.00069 2.08077 A3 1.72266 0.00058 0.00000 0.00424 0.00426 1.72692 A4 2.01860 0.00000 0.00000 -0.00180 -0.00179 2.01681 A5 1.63791 -0.00025 0.00000 -0.00378 -0.00379 1.63411 A6 1.73289 0.00002 0.00000 0.00635 0.00634 1.73924 A7 2.06746 -0.00011 0.00000 0.00030 0.00030 2.06776 A8 2.09917 0.00008 0.00000 0.00008 0.00008 2.09925 A9 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09016 A10 2.06750 -0.00010 0.00000 0.00023 0.00022 2.06772 A11 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09016 A12 2.09915 0.00007 0.00000 0.00011 0.00011 2.09927 A13 2.10000 -0.00011 0.00000 -0.00068 -0.00068 2.09932 A14 2.08146 -0.00005 0.00000 -0.00068 -0.00072 2.08075 A15 1.72247 0.00058 0.00000 0.00452 0.00453 1.72701 A16 2.01862 0.00000 0.00000 -0.00186 -0.00185 2.01677 A17 1.63765 -0.00025 0.00000 -0.00346 -0.00348 1.63418 A18 1.73307 0.00002 0.00000 0.00627 0.00627 1.73934 A19 1.96724 0.00007 0.00000 0.00051 0.00051 1.96776 A20 1.87829 -0.00003 0.00000 0.00155 0.00156 1.87985 A21 1.91479 0.00000 0.00000 -0.00491 -0.00493 1.90986 A22 1.90709 0.00000 0.00000 0.00005 0.00003 1.90712 A23 1.94734 -0.00006 0.00000 0.00251 0.00252 1.94986 A24 1.84366 0.00003 0.00000 0.00030 0.00031 1.84396 A25 1.96725 0.00007 0.00000 0.00049 0.00049 1.96775 A26 1.91485 0.00000 0.00000 -0.00495 -0.00498 1.90987 A27 1.87822 -0.00003 0.00000 0.00163 0.00165 1.87987 A28 1.94732 -0.00006 0.00000 0.00254 0.00254 1.94986 A29 1.90709 0.00000 0.00000 0.00004 0.00003 1.90712 A30 1.84368 0.00003 0.00000 0.00026 0.00027 1.84395 A31 2.15627 0.00021 0.00000 -0.00145 -0.00148 2.15478 A32 2.15646 0.00021 0.00000 -0.00167 -0.00169 2.15477 A33 1.84231 0.00054 0.00000 0.01945 0.01949 1.86180 A34 1.86582 -0.00010 0.00000 -0.00157 -0.00157 1.86425 A35 1.54514 0.00016 0.00000 -0.00020 -0.00025 1.54489 A36 1.90340 -0.00017 0.00000 -0.00076 -0.00086 1.90253 A37 1.99570 0.00010 0.00000 -0.00072 -0.00079 1.99491 A38 2.22739 -0.00024 0.00000 -0.00785 -0.00785 2.21953 A39 1.86684 -0.00004 0.00000 -0.00116 -0.00138 1.86546 A40 1.91598 -0.00005 0.00000 -0.00023 -0.00020 1.91578 A41 1.91641 -0.00023 0.00000 0.00258 0.00269 1.91909 A42 1.87553 0.00038 0.00000 -0.00165 -0.00189 1.87364 A43 1.92299 0.00018 0.00000 -0.00303 -0.00309 1.91990 A44 1.91597 -0.00005 0.00000 -0.00020 -0.00017 1.91580 A45 1.91639 -0.00023 0.00000 0.00260 0.00272 1.91911 A46 1.86568 -0.00010 0.00000 -0.00132 -0.00133 1.86435 A47 1.54498 0.00016 0.00000 0.00016 0.00013 1.54510 A48 1.84232 0.00054 0.00000 0.01950 0.01954 1.86186 A49 2.22747 -0.00024 0.00000 -0.00804 -0.00804 2.21943 A50 1.90343 -0.00017 0.00000 -0.00085 -0.00096 1.90246 A51 1.99577 0.00010 0.00000 -0.00085 -0.00091 1.99485 A52 1.05867 -0.00018 0.00000 0.00260 0.00260 1.06127 A53 1.80840 0.00013 0.00000 0.01423 0.01419 1.82259 A54 1.80834 0.00013 0.00000 0.01430 0.01426 1.82260 A55 1.86683 -0.00004 0.00000 -0.00114 -0.00136 1.86547 D1 -0.59936 -0.00025 0.00000 0.00064 0.00065 -0.59871 D2 2.78455 -0.00015 0.00000 0.00196 0.00197 2.78651 D3 2.98750 0.00015 0.00000 0.00865 0.00865 2.99615 D4 0.08822 0.00025 0.00000 0.00997 0.00997 0.09819 D5 1.14031 -0.00022 0.00000 -0.00135 -0.00135 1.13896 D6 -1.75897 -0.00012 0.00000 -0.00003 -0.00004 -1.75900 D7 0.56780 0.00029 0.00000 -0.00070 -0.00071 0.56710 D8 2.74926 0.00025 0.00000 -0.00080 -0.00081 2.74845 D9 -1.53614 0.00027 0.00000 -0.00216 -0.00216 -1.53830 D10 -3.00377 -0.00011 0.00000 -0.00817 -0.00817 -3.01194 D11 -0.82231 -0.00014 0.00000 -0.00827 -0.00828 -0.83058 D12 1.17547 -0.00013 0.00000 -0.00963 -0.00963 1.16585 D13 -1.21963 -0.00022 0.00000 -0.00327 -0.00328 -1.22291 D14 0.96183 -0.00025 0.00000 -0.00337 -0.00338 0.95845 D15 2.95961 -0.00023 0.00000 -0.00472 -0.00473 2.95488 D16 -3.01319 0.00010 0.00000 -0.00587 -0.00585 -3.01904 D17 -0.98810 0.00011 0.00000 0.00178 0.00178 -0.98632 D18 1.26476 -0.00010 0.00000 -0.00701 -0.00702 1.25774 D19 -0.89311 0.00003 0.00000 -0.00652 -0.00652 -0.89962 D20 1.13198 0.00004 0.00000 0.00112 0.00111 1.13309 D21 -2.89835 -0.00018 0.00000 -0.00767 -0.00768 -2.90603 D22 1.14526 -0.00002 0.00000 -0.00819 -0.00819 1.13707 D23 -3.11284 -0.00001 0.00000 -0.00054 -0.00056 -3.11340 D24 -0.85998 -0.00022 0.00000 -0.00933 -0.00935 -0.86933 D25 0.00004 0.00000 0.00000 -0.00014 -0.00014 -0.00009 D26 -2.90051 0.00009 0.00000 0.00123 0.00123 -2.89928 D27 2.90051 -0.00009 0.00000 -0.00134 -0.00134 2.89917 D28 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00002 D29 0.59915 0.00025 0.00000 -0.00026 -0.00027 0.59888 D30 -2.98740 -0.00015 0.00000 -0.00886 -0.00885 -2.99626 D31 -1.14013 0.00022 0.00000 0.00122 0.00122 -1.13890 D32 -2.78467 0.00015 0.00000 -0.00174 -0.00175 -2.78642 D33 -0.08804 -0.00025 0.00000 -0.01033 -0.01033 -0.09837 D34 1.75924 0.00012 0.00000 -0.00026 -0.00026 1.75898 D35 -0.56730 -0.00029 0.00000 0.00006 0.00006 -0.56724 D36 1.53667 -0.00027 0.00000 0.00147 0.00148 1.53815 D37 -2.74875 -0.00025 0.00000 0.00014 0.00015 -2.74860 D38 3.00397 0.00011 0.00000 0.00808 0.00808 3.01206 D39 -1.17523 0.00012 0.00000 0.00950 0.00950 -1.16573 D40 0.82253 0.00014 0.00000 0.00817 0.00818 0.83071 D41 1.21976 0.00022 0.00000 0.00311 0.00312 1.22288 D42 -2.95944 0.00023 0.00000 0.00453 0.00454 -2.95491 D43 -0.96168 0.00025 0.00000 0.00320 0.00321 -0.95847 D44 0.98810 -0.00011 0.00000 -0.00178 -0.00178 0.98632 D45 -1.26476 0.00010 0.00000 0.00702 0.00702 -1.25774 D46 3.01316 -0.00010 0.00000 0.00589 0.00587 3.01903 D47 -1.13199 -0.00004 0.00000 -0.00110 -0.00109 -1.13308 D48 2.89834 0.00017 0.00000 0.00770 0.00772 2.90605 D49 0.89307 -0.00003 0.00000 0.00657 0.00657 0.89964 D50 3.11284 0.00001 0.00000 0.00057 0.00059 3.11342 D51 0.85998 0.00022 0.00000 0.00936 0.00939 0.86937 D52 -1.14529 0.00002 0.00000 0.00824 0.00824 -1.13705 D53 -0.00030 0.00000 0.00000 0.00036 0.00037 0.00007 D54 -2.16395 0.00000 0.00000 0.00459 0.00462 -2.15933 D55 2.08702 0.00000 0.00000 0.00276 0.00278 2.08980 D56 -2.08769 0.00000 0.00000 -0.00194 -0.00196 -2.08965 D57 2.03185 0.00000 0.00000 0.00228 0.00230 2.03414 D58 -0.00037 0.00000 0.00000 0.00045 0.00045 0.00008 D59 2.16329 0.00000 0.00000 -0.00381 -0.00384 2.15945 D60 -0.00036 0.00000 0.00000 0.00042 0.00042 0.00006 D61 -2.03258 0.00000 0.00000 -0.00141 -0.00142 -2.03400 D62 1.77477 0.00015 0.00000 0.00462 0.00459 1.77936 D63 -0.41811 0.00011 0.00000 0.00580 0.00577 -0.41233 D64 -2.48857 0.00013 0.00000 0.00422 0.00420 -2.48437 D65 -1.77432 -0.00016 0.00000 -0.00516 -0.00513 -1.77945 D66 0.41859 -0.00011 0.00000 -0.00637 -0.00635 0.41224 D67 2.48906 -0.00013 0.00000 -0.00481 -0.00479 2.48427 D68 -0.45314 0.00014 0.00000 0.00690 0.00688 -0.44626 D69 1.25975 0.00019 0.00000 0.01631 0.01633 1.27608 D70 0.45293 -0.00014 0.00000 -0.00665 -0.00663 0.44630 D71 -1.26006 -0.00019 0.00000 -0.01595 -0.01596 -1.27602 D72 1.92366 -0.00006 0.00000 -0.01619 -0.01614 1.90752 D73 -0.07562 -0.00013 0.00000 -0.02390 -0.02390 -0.09952 D74 -2.69185 0.00041 0.00000 -0.00729 -0.00726 -2.69911 D75 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D76 1.77219 0.00001 0.00000 -0.00464 -0.00465 1.76754 D77 -1.98396 -0.00049 0.00000 -0.02157 -0.02158 -2.00554 D78 1.98396 0.00049 0.00000 0.02148 0.02150 2.00546 D79 -2.52701 0.00050 0.00000 0.01683 0.01682 -2.51019 D80 0.00003 0.00000 0.00000 -0.00011 -0.00011 -0.00008 D81 -1.77253 -0.00001 0.00000 0.00530 0.00531 -1.76722 D82 -0.00032 0.00000 0.00000 0.00064 0.00064 0.00032 D83 2.52672 -0.00050 0.00000 -0.01629 -0.01629 2.51043 D84 2.20390 0.00038 0.00000 0.03701 0.03695 2.24085 D85 -1.96270 0.00043 0.00000 0.03475 0.03471 -1.92799 D86 0.12097 0.00025 0.00000 0.03835 0.03838 0.15935 D87 0.48286 0.00017 0.00000 -0.00288 -0.00301 0.47985 D88 1.57552 0.00002 0.00000 0.00403 0.00403 1.57955 D89 2.59523 0.00007 0.00000 -0.00344 -0.00351 2.59172 D90 -2.59530 -0.00007 0.00000 0.00347 0.00353 -2.59176 D91 -1.57561 -0.00002 0.00000 -0.00396 -0.00395 -1.57956 D92 -0.48295 -0.00017 0.00000 0.00295 0.00309 -0.47986 D93 -0.12096 -0.00025 0.00000 -0.03842 -0.03844 -0.15940 D94 -2.20389 -0.00038 0.00000 -0.03705 -0.03700 -2.24089 D95 1.96272 -0.00043 0.00000 -0.03483 -0.03479 1.92793 D96 -1.92355 0.00006 0.00000 0.01611 0.01605 -1.90750 D97 0.07558 0.00013 0.00000 0.02407 0.02408 0.09966 D98 2.69211 -0.00041 0.00000 0.00680 0.00677 2.69888 Item Value Threshold Converged? Maximum Force 0.001015 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.043415 0.001800 NO RMS Displacement 0.008554 0.001200 NO Predicted change in Energy=-1.122290D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.176448 1.365091 0.117061 2 6 0 -2.118912 0.704649 -0.655847 3 6 0 -2.119173 -0.703403 -0.656407 4 6 0 -1.176850 -1.364772 0.115912 5 6 0 -0.726552 -0.779663 1.438839 6 6 0 -0.726273 0.778762 1.439472 7 1 0 -1.074243 2.445266 0.022982 8 1 0 -2.684331 1.245213 -1.412497 9 1 0 -2.684805 -1.243160 -1.413472 10 1 0 -1.075112 -2.444924 0.021049 11 1 0 -1.413598 -1.142522 2.215961 12 1 0 0.257214 1.183873 1.701740 13 1 0 0.256771 -1.185335 1.700833 14 1 0 -1.413128 1.141233 2.216948 15 6 0 0.740088 0.694651 -1.000638 16 8 0 1.820958 1.147794 -0.247825 17 6 0 2.426974 -0.000595 0.339046 18 6 0 0.739776 -0.694181 -1.001159 19 1 0 0.460923 1.345880 -1.812101 20 1 0 3.504558 -0.000689 0.127802 21 1 0 2.256786 -0.000989 1.424510 22 1 0 0.460557 -1.344598 -1.813266 23 8 0 1.820558 -1.148294 -0.248740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386293 0.000000 3 C 2.401177 1.408052 0.000000 4 C 2.729863 2.401165 1.386311 0.000000 5 C 2.559194 2.920540 2.516995 1.515010 0.000000 6 C 1.514995 2.517002 2.920564 2.559212 1.558425 7 H 1.089070 2.140535 3.386380 3.812552 3.539167 8 H 2.151192 1.088314 2.165220 3.379431 4.007884 9 H 3.379444 2.165222 1.088312 2.151217 3.490739 10 H 3.812571 3.386372 2.140538 1.089072 2.214659 11 H 3.278681 3.486659 2.990178 2.125006 1.098917 12 H 2.144629 3.381397 3.843161 3.326707 2.211874 13 H 3.326729 3.843157 3.381413 2.144631 1.095507 14 H 2.125007 2.990265 3.486739 3.278756 2.183273 15 C 2.317725 2.879733 3.201316 3.026972 3.205570 16 O 3.027342 3.985654 4.372471 3.928377 3.612441 17 C 3.859926 4.706619 4.706625 3.859833 3.429462 18 C 3.027034 3.201260 2.879675 2.317541 2.847984 19 H 2.530418 2.898905 3.491717 3.707718 4.061605 20 H 4.876196 5.721453 5.721463 4.876109 4.497544 21 H 3.919527 4.896177 4.896184 3.919462 3.083316 22 H 3.707878 3.491804 2.899044 2.530461 3.507786 23 O 3.928481 4.372478 3.985675 3.027258 3.077593 6 7 8 9 10 6 C 0.000000 7 H 2.214670 0.000000 8 H 3.490744 2.468423 0.000000 9 H 4.007905 4.273382 2.488373 0.000000 10 H 3.539175 4.890190 4.273376 2.468440 0.000000 11 H 2.183274 4.218595 4.525677 3.846931 2.574580 12 H 1.095511 2.486386 4.284264 4.924480 4.215208 13 H 2.211869 4.215216 4.924477 4.284286 2.486393 14 H 1.098920 2.574652 3.847029 4.525752 4.218619 15 C 2.848056 2.721074 3.492762 3.956694 3.767721 16 O 3.077587 3.184172 4.654414 5.232331 4.622460 17 C 3.429475 4.282598 5.544851 5.544868 4.282577 18 C 3.205548 3.767712 3.956635 3.492726 2.720998 19 H 3.507675 2.633042 3.172134 4.093609 4.482191 20 H 4.497549 5.192215 6.498241 6.498266 5.192211 21 H 3.083322 4.363966 5.832346 5.832362 4.363950 22 H 4.061714 4.482241 4.093660 3.172290 2.633193 23 O 3.612472 4.622486 5.232325 4.654449 3.184170 11 12 13 14 15 11 H 0.000000 12 H 2.910009 0.000000 13 H 1.748520 2.369209 0.000000 14 H 2.283756 1.748514 2.909959 0.000000 15 C 4.284867 2.788432 3.326544 3.897260 0.000000 16 O 4.666706 2.499480 3.418691 4.066259 1.392963 17 C 4.424568 2.822722 2.822738 4.424553 2.263561 18 C 3.897165 3.326502 2.788420 4.284852 1.388832 19 H 5.092275 3.523467 4.334679 4.448279 1.077267 20 H 5.463740 3.798119 3.798149 5.463713 3.065807 21 H 3.924438 2.340736 2.340745 3.924398 2.943745 22 H 4.448366 4.334718 3.523604 5.092413 2.212925 23 O 4.066270 3.418687 2.499527 4.666720 2.264777 16 17 18 19 20 16 O 0.000000 17 C 1.424947 0.000000 18 C 2.264804 2.263591 0.000000 19 H 2.082281 3.210263 2.212970 0.000000 20 H 2.072346 1.098095 3.065860 3.852296 0.000000 21 H 2.075176 1.098725 2.943756 3.938888 1.799552 22 H 3.242424 3.210231 1.077276 2.690479 3.852243 23 O 2.296089 1.424937 1.392997 3.242470 2.072351 21 22 23 21 H 0.000000 22 H 3.938898 0.000000 23 O 2.075179 2.082277 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 -1.194098 1.364937 0.079430 2 6 0 -2.110580 0.703962 -0.723678 3 6 0 -2.110574 -0.704090 -0.723598 4 6 0 -1.193982 -1.364927 0.079529 5 6 0 -0.787434 -0.779129 1.416247 6 6 0 -0.787450 0.779296 1.416170 7 1 0 -1.089050 2.445088 -0.011743 8 1 0 -2.650963 1.244074 -1.498722 9 1 0 -2.650967 -1.244299 -1.498564 10 1 0 -1.088996 -2.445102 -0.011447 11 1 0 -1.499544 -1.141766 2.170577 12 1 0 0.186831 1.184714 1.710377 13 1 0 0.186835 -1.184495 1.710550 14 1 0 -1.499508 1.141990 2.170524 15 6 0 0.758195 0.694353 -0.974477 16 8 0 1.813704 1.148046 -0.186815 17 6 0 2.400341 0.000039 0.420154 18 6 0 0.758146 -0.694479 -0.974366 19 1 0 0.505690 1.345160 -1.794962 20 1 0 3.484276 0.000055 0.244378 21 1 0 2.194631 0.000107 1.499449 22 1 0 0.505836 -1.345319 -1.794897 23 8 0 1.813739 -1.148043 -0.186683 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9093593 1.0139447 0.9497339 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 650.6372876128 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: "H:\Desktop\labs\year_3\Comp_TS\exercise\exercise 2\exo_TS_b3lyp_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000120 0.002109 -0.000030 Ang= 0.24 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488665598 A.U. after 11 cycles NFock= 11 Conv=0.65D-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 -0.000346612 -0.000043548 -0.000028407 2 6 0.000034832 0.000063563 0.000006351 3 6 0.000045763 -0.000064699 0.000007401 4 6 -0.000358273 0.000048020 -0.000023622 5 6 0.000000596 0.000013669 0.000012827 6 6 0.000000546 -0.000014696 0.000017752 7 1 0.000032128 -0.000005684 0.000013258 8 1 -0.000016199 0.000007074 0.000025009 9 1 -0.000015495 -0.000007468 0.000024265 10 1 0.000037013 0.000006453 0.000009662 11 1 -0.000023589 0.000003180 -0.000048098 12 1 0.000008711 -0.000089572 0.000075677 13 1 0.000010625 0.000088991 0.000077848 14 1 -0.000023655 -0.000003333 -0.000048551 15 6 0.000273012 -0.000243408 0.000055827 16 8 0.000165147 -0.000157449 0.000208595 17 6 0.000090329 -0.000000472 -0.000598223 18 6 0.000291672 0.000244150 0.000049916 19 1 -0.000048384 0.000006188 0.000043574 20 1 -0.000070161 -0.000000803 -0.000028694 21 1 -0.000194640 0.000000268 -0.000110810 22 1 -0.000054102 -0.000006859 0.000048534 23 8 0.000160736 0.000156436 0.000209911 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598223 RMS 0.000132449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000321642 RMS 0.000061723 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04201 0.00052 0.00118 0.00208 0.00369 Eigenvalues --- 0.00705 0.01368 0.01400 0.01492 0.01500 Eigenvalues --- 0.01823 0.01977 0.02289 0.02364 0.02508 Eigenvalues --- 0.02904 0.03107 0.03306 0.03318 0.03726 Eigenvalues --- 0.04102 0.04285 0.04725 0.05029 0.05274 Eigenvalues --- 0.05284 0.05447 0.05485 0.06209 0.06462 Eigenvalues --- 0.08226 0.08325 0.08866 0.09323 0.11185 Eigenvalues --- 0.11770 0.12150 0.12713 0.15476 0.16218 Eigenvalues --- 0.16905 0.18875 0.22983 0.23904 0.25514 Eigenvalues --- 0.26025 0.27570 0.28223 0.29809 0.30384 Eigenvalues --- 0.30981 0.32065 0.33283 0.33971 0.35163 Eigenvalues --- 0.35184 0.36041 0.36145 0.38802 0.38924 Eigenvalues --- 0.40704 0.40970 0.43201 Eigenvectors required to have negative eigenvalues: R4 R11 D83 D79 D74 1 0.56369 0.56303 0.17304 -0.17293 -0.14705 D98 R20 D81 D76 D1 1 0.14693 -0.13291 0.11393 -0.11382 0.10524 RFO step: Lambda0=2.374724627D-06 Lambda=-7.92909394D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00185940 RMS(Int)= 0.00000310 Iteration 2 RMS(Cart)= 0.00000253 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 2.61971 -0.00006 0.00000 0.00048 0.00048 2.62020 R2 2.86293 -0.00003 0.00000 0.00031 0.00031 2.86323 R3 2.05804 0.00000 0.00000 0.00001 0.00001 2.05806 R4 4.37987 0.00024 0.00000 -0.00321 -0.00321 4.37665 R5 2.66083 0.00001 0.00000 -0.00050 -0.00050 2.66034 R6 2.05661 -0.00001 0.00000 -0.00003 -0.00003 2.05659 R7 2.61975 -0.00007 0.00000 0.00037 0.00037 2.62012 R8 2.05661 0.00000 0.00000 -0.00002 -0.00002 2.05660 R9 2.86295 -0.00004 0.00000 0.00023 0.00023 2.86318 R10 2.05805 0.00000 0.00000 0.00001 0.00001 2.05805 R11 4.37952 0.00023 0.00000 -0.00155 -0.00155 4.37797 R12 2.94500 -0.00014 0.00000 -0.00043 -0.00044 2.94456 R13 2.07665 -0.00002 0.00000 -0.00007 -0.00007 2.07659 R14 2.07021 0.00002 0.00000 0.00004 0.00004 2.07025 R15 2.07022 0.00002 0.00000 0.00002 0.00002 2.07023 R16 2.07666 -0.00002 0.00000 -0.00008 -0.00008 2.07658 R17 4.42335 0.00003 0.00000 0.01163 0.01163 4.43498 R18 4.42337 0.00003 0.00000 0.01168 0.01168 4.43505 R19 2.63232 -0.00001 0.00000 -0.00007 -0.00007 2.63225 R20 2.62451 -0.00016 0.00000 0.00068 0.00068 2.62519 R21 2.03574 -0.00002 0.00000 0.00005 0.00005 2.03579 R22 2.69276 -0.00032 0.00000 -0.00115 -0.00115 2.69161 R23 2.07510 -0.00006 0.00000 -0.00017 -0.00017 2.07493 R24 2.07629 0.00007 0.00000 -0.00014 -0.00014 2.07615 R25 2.69274 -0.00032 0.00000 -0.00109 -0.00109 2.69165 R26 2.03576 -0.00002 0.00000 0.00000 0.00000 2.03576 R27 2.63238 -0.00001 0.00000 -0.00027 -0.00027 2.63212 A1 2.09936 0.00002 0.00000 -0.00041 -0.00041 2.09895 A2 2.08077 -0.00001 0.00000 -0.00008 -0.00008 2.08069 A3 1.72692 0.00007 0.00000 0.00062 0.00063 1.72755 A4 2.01681 -0.00001 0.00000 -0.00045 -0.00045 2.01636 A5 1.63411 -0.00007 0.00000 0.00101 0.00101 1.63513 A6 1.73924 -0.00002 0.00000 0.00051 0.00051 1.73974 A7 2.06776 -0.00002 0.00000 -0.00029 -0.00029 2.06747 A8 2.09925 0.00001 0.00000 0.00012 0.00012 2.09937 A9 2.09016 0.00002 0.00000 0.00030 0.00030 2.09046 A10 2.06772 -0.00002 0.00000 -0.00015 -0.00015 2.06756 A11 2.09016 0.00002 0.00000 0.00028 0.00028 2.09045 A12 2.09927 0.00000 0.00000 0.00006 0.00006 2.09933 A13 2.09932 0.00002 0.00000 -0.00023 -0.00024 2.09908 A14 2.08075 -0.00001 0.00000 -0.00001 -0.00001 2.08074 A15 1.72701 0.00007 0.00000 0.00028 0.00028 1.72729 A16 2.01677 -0.00001 0.00000 -0.00036 -0.00036 2.01641 A17 1.63418 -0.00006 0.00000 0.00067 0.00067 1.63484 A18 1.73934 -0.00002 0.00000 0.00043 0.00042 1.73976 A19 1.96776 0.00000 0.00000 -0.00018 -0.00018 1.96758 A20 1.87985 -0.00001 0.00000 -0.00018 -0.00018 1.87968 A21 1.90986 0.00000 0.00000 0.00062 0.00062 1.91048 A22 1.90712 -0.00001 0.00000 0.00026 0.00026 1.90738 A23 1.94986 -0.00001 0.00000 -0.00081 -0.00082 1.94904 A24 1.84396 0.00003 0.00000 0.00034 0.00034 1.84431 A25 1.96775 0.00000 0.00000 -0.00016 -0.00015 1.96759 A26 1.90987 0.00000 0.00000 0.00060 0.00060 1.91048 A27 1.87987 -0.00001 0.00000 -0.00023 -0.00023 1.87964 A28 1.94986 -0.00001 0.00000 -0.00082 -0.00083 1.94903 A29 1.90712 -0.00001 0.00000 0.00027 0.00027 1.90739 A30 1.84395 0.00003 0.00000 0.00039 0.00039 1.84434 A31 2.15478 0.00002 0.00000 0.00103 0.00102 2.15581 A32 2.15477 0.00002 0.00000 0.00108 0.00107 2.15584 A33 1.86180 0.00011 0.00000 0.00305 0.00305 1.86485 A34 1.86425 -0.00001 0.00000 0.00015 0.00015 1.86440 A35 1.54489 -0.00007 0.00000 -0.00001 -0.00001 1.54488 A36 1.90253 -0.00002 0.00000 -0.00036 -0.00036 1.90217 A37 1.99491 -0.00001 0.00000 -0.00025 -0.00025 1.99466 A38 2.21953 0.00003 0.00000 -0.00117 -0.00117 2.21836 A39 1.86546 -0.00006 0.00000 0.00001 0.00001 1.86547 A40 1.91578 -0.00001 0.00000 0.00040 0.00040 1.91619 A41 1.91909 -0.00013 0.00000 -0.00108 -0.00108 1.91801 A42 1.87364 0.00017 0.00000 0.00067 0.00067 1.87431 A43 1.91990 0.00011 0.00000 0.00078 0.00079 1.92068 A44 1.91580 -0.00001 0.00000 0.00035 0.00035 1.91615 A45 1.91911 -0.00013 0.00000 -0.00114 -0.00114 1.91797 A46 1.86435 -0.00002 0.00000 -0.00024 -0.00024 1.86411 A47 1.54510 -0.00007 0.00000 -0.00063 -0.00063 1.54448 A48 1.86186 0.00011 0.00000 0.00294 0.00294 1.86479 A49 2.21943 0.00003 0.00000 -0.00086 -0.00086 2.21857 A50 1.90246 -0.00002 0.00000 -0.00016 -0.00016 1.90230 A51 1.99485 -0.00001 0.00000 -0.00006 -0.00006 1.99480 A52 1.06127 -0.00005 0.00000 -0.00402 -0.00402 1.05725 A53 1.82259 0.00011 0.00000 0.00111 0.00111 1.82370 A54 1.82260 0.00011 0.00000 0.00105 0.00104 1.82365 A55 1.86547 -0.00006 0.00000 -0.00003 -0.00003 1.86544 D1 -0.59871 0.00001 0.00000 -0.00162 -0.00162 -0.60033 D2 2.78651 0.00000 0.00000 -0.00228 -0.00228 2.78423 D3 2.99615 0.00000 0.00000 0.00084 0.00084 2.99698 D4 0.09819 -0.00001 0.00000 0.00018 0.00018 0.09836 D5 1.13896 -0.00002 0.00000 -0.00014 -0.00014 1.13882 D6 -1.75900 -0.00003 0.00000 -0.00080 -0.00080 -1.75980 D7 0.56710 0.00000 0.00000 0.00163 0.00163 0.56872 D8 2.74845 -0.00001 0.00000 0.00090 0.00090 2.74935 D9 -1.53830 0.00002 0.00000 0.00154 0.00154 -1.53676 D10 -3.01194 0.00001 0.00000 -0.00065 -0.00065 -3.01259 D11 -0.83058 -0.00001 0.00000 -0.00138 -0.00138 -0.83197 D12 1.16585 0.00002 0.00000 -0.00074 -0.00074 1.16511 D13 -1.22291 -0.00005 0.00000 0.00035 0.00035 -1.22255 D14 0.95845 -0.00006 0.00000 -0.00037 -0.00038 0.95807 D15 2.95488 -0.00003 0.00000 0.00027 0.00027 2.95515 D16 -3.01904 -0.00002 0.00000 -0.00123 -0.00123 -3.02027 D17 -0.98632 0.00000 0.00000 -0.00008 -0.00008 -0.98641 D18 1.25774 0.00000 0.00000 -0.00130 -0.00130 1.25644 D19 -0.89962 0.00000 0.00000 -0.00132 -0.00132 -0.90094 D20 1.13309 0.00002 0.00000 -0.00017 -0.00017 1.13292 D21 -2.90603 0.00002 0.00000 -0.00139 -0.00139 -2.90742 D22 1.13707 -0.00003 0.00000 -0.00148 -0.00148 1.13559 D23 -3.11340 -0.00001 0.00000 -0.00033 -0.00033 -3.11373 D24 -0.86933 -0.00001 0.00000 -0.00155 -0.00155 -0.87088 D25 -0.00009 0.00000 0.00000 0.00026 0.00026 0.00017 D26 -2.89928 -0.00001 0.00000 -0.00061 -0.00061 -2.89990 D27 2.89917 0.00001 0.00000 0.00089 0.00089 2.90006 D28 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D29 0.59888 -0.00001 0.00000 0.00107 0.00107 0.59995 D30 -2.99626 0.00000 0.00000 -0.00051 -0.00051 -2.99677 D31 -1.13890 0.00002 0.00000 0.00017 0.00017 -1.13874 D32 -2.78642 0.00000 0.00000 0.00198 0.00198 -2.78444 D33 -0.09837 0.00001 0.00000 0.00039 0.00039 -0.09798 D34 1.75898 0.00003 0.00000 0.00107 0.00107 1.76006 D35 -0.56724 0.00000 0.00000 -0.00095 -0.00095 -0.56820 D36 1.53815 -0.00002 0.00000 -0.00086 -0.00086 1.53729 D37 -2.74860 0.00001 0.00000 -0.00023 -0.00023 -2.74883 D38 3.01206 -0.00001 0.00000 0.00050 0.00049 3.01255 D39 -1.16573 -0.00003 0.00000 0.00059 0.00059 -1.16515 D40 0.83071 0.00000 0.00000 0.00121 0.00122 0.83192 D41 1.22288 0.00005 0.00000 -0.00026 -0.00026 1.22263 D42 -2.95491 0.00003 0.00000 -0.00016 -0.00016 -2.95507 D43 -0.95847 0.00006 0.00000 0.00046 0.00046 -0.95800 D44 0.98632 0.00000 0.00000 0.00002 0.00002 0.98634 D45 -1.25774 0.00000 0.00000 0.00122 0.00122 -1.25652 D46 3.01903 0.00002 0.00000 0.00115 0.00115 3.02018 D47 -1.13308 -0.00002 0.00000 0.00006 0.00006 -1.13301 D48 2.90605 -0.00002 0.00000 0.00126 0.00126 2.90731 D49 0.89964 0.00000 0.00000 0.00119 0.00119 0.90083 D50 3.11342 0.00001 0.00000 0.00022 0.00022 3.11364 D51 0.86937 0.00001 0.00000 0.00141 0.00141 0.87078 D52 -1.13705 0.00003 0.00000 0.00135 0.00135 -1.13570 D53 0.00007 0.00000 0.00000 -0.00035 -0.00035 -0.00028 D54 -2.15933 0.00001 0.00000 -0.00040 -0.00040 -2.15973 D55 2.08980 -0.00001 0.00000 -0.00056 -0.00056 2.08924 D56 -2.08965 0.00001 0.00000 -0.00019 -0.00019 -2.08984 D57 2.03414 0.00002 0.00000 -0.00024 -0.00024 2.03390 D58 0.00008 0.00000 0.00000 -0.00040 -0.00040 -0.00032 D59 2.15945 -0.00001 0.00000 -0.00029 -0.00029 2.15916 D60 0.00006 0.00000 0.00000 -0.00034 -0.00034 -0.00028 D61 -2.03400 -0.00002 0.00000 -0.00050 -0.00050 -2.03450 D62 1.77936 -0.00005 0.00000 -0.00512 -0.00512 1.77424 D63 -0.41233 -0.00004 0.00000 -0.00476 -0.00476 -0.41709 D64 -2.48437 -0.00004 0.00000 -0.00484 -0.00484 -2.48922 D65 -1.77945 0.00005 0.00000 0.00564 0.00564 -1.77381 D66 0.41224 0.00004 0.00000 0.00530 0.00530 0.41754 D67 2.48427 0.00004 0.00000 0.00542 0.00542 2.48969 D68 -0.44626 -0.00004 0.00000 -0.00521 -0.00521 -0.45147 D69 1.27608 0.00002 0.00000 -0.00529 -0.00529 1.27079 D70 0.44630 0.00004 0.00000 0.00497 0.00497 0.45127 D71 -1.27602 -0.00002 0.00000 0.00494 0.00494 -1.27108 D72 1.90752 0.00008 0.00000 0.00185 0.00185 1.90937 D73 -0.09952 0.00005 0.00000 0.00027 0.00027 -0.09926 D74 -2.69911 0.00005 0.00000 0.00323 0.00323 -2.69588 D75 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D76 1.76754 -0.00010 0.00000 -0.00142 -0.00142 1.76612 D77 -2.00554 -0.00011 0.00000 -0.00321 -0.00321 -2.00875 D78 2.00546 0.00011 0.00000 0.00348 0.00348 2.00894 D79 -2.51019 0.00001 0.00000 0.00205 0.00204 -2.50815 D80 -0.00008 0.00000 0.00000 0.00025 0.00025 0.00017 D81 -1.76722 0.00010 0.00000 0.00045 0.00045 -1.76677 D82 0.00032 0.00000 0.00000 -0.00099 -0.00099 -0.00067 D83 2.51043 -0.00001 0.00000 -0.00278 -0.00278 2.50765 D84 2.24085 0.00002 0.00000 0.00045 0.00045 2.24130 D85 -1.92799 0.00007 0.00000 0.00099 0.00099 -1.92700 D86 0.15935 -0.00006 0.00000 -0.00059 -0.00059 0.15876 D87 0.47985 0.00003 0.00000 0.00167 0.00167 0.48152 D88 1.57955 0.00002 0.00000 -0.00219 -0.00219 1.57736 D89 2.59172 0.00001 0.00000 0.00198 0.00197 2.59369 D90 -2.59176 -0.00001 0.00000 -0.00188 -0.00188 -2.59365 D91 -1.57956 -0.00001 0.00000 0.00218 0.00218 -1.57738 D92 -0.47986 -0.00003 0.00000 -0.00168 -0.00167 -0.48154 D93 -0.15940 0.00006 0.00000 0.00074 0.00074 -0.15866 D94 -2.24089 -0.00002 0.00000 -0.00033 -0.00033 -2.24122 D95 1.92793 -0.00007 0.00000 -0.00080 -0.00080 1.92713 D96 -1.90750 -0.00008 0.00000 -0.00184 -0.00184 -1.90934 D97 0.09966 -0.00005 0.00000 -0.00067 -0.00067 0.09899 D98 2.69888 -0.00004 0.00000 -0.00253 -0.00253 2.69635 Item Value Threshold Converged? Maximum Force 0.000322 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.009798 0.001800 NO RMS Displacement 0.001859 0.001200 NO Predicted change in Energy=-2.777103D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.176056 1.364719 0.116820 2 6 0 -2.118628 0.704534 -0.656632 3 6 0 -2.118974 -0.703255 -0.657145 4 6 0 -1.176929 -1.364559 0.115920 5 6 0 -0.728650 -0.779622 1.439744 6 6 0 -0.728361 0.778572 1.440341 7 1 0 -1.074121 2.444988 0.023445 8 1 0 -2.684140 1.245388 -1.412986 9 1 0 -2.684759 -1.243268 -1.413900 10 1 0 -1.075413 -2.444784 0.021603 11 1 0 -1.416966 -1.142714 2.215584 12 1 0 0.254939 1.182845 1.704631 13 1 0 0.254577 -1.184472 1.703451 14 1 0 -1.416782 1.141334 2.216232 15 6 0 0.740077 0.694910 -0.998419 16 8 0 1.822919 1.147691 -0.248295 17 6 0 2.430294 -0.000481 0.336117 18 6 0 0.740024 -0.694280 -0.999080 19 1 0 0.460894 1.345181 -1.810676 20 1 0 3.507344 -0.000558 0.122617 21 1 0 2.261555 -0.000944 1.421732 22 1 0 0.460295 -1.343927 -1.811628 23 8 0 1.822598 -1.148011 -0.249274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386548 0.000000 3 C 2.400965 1.407790 0.000000 4 C 2.729279 2.400996 1.386507 0.000000 5 C 2.559003 2.920540 2.517097 1.515130 0.000000 6 C 1.515159 2.517066 2.920456 2.558968 1.558194 7 H 1.089078 2.140719 3.386201 3.812056 3.538837 8 H 2.151479 1.088300 2.165159 3.379506 4.007826 9 H 3.379480 2.165154 1.088304 2.151421 3.490647 10 H 3.812021 3.386223 2.140710 1.089076 2.214528 11 H 3.278729 3.486299 2.989734 2.124952 1.098882 12 H 2.145220 3.382036 3.843283 3.326187 2.211083 13 H 3.326031 3.843233 3.381971 2.145203 1.095527 14 H 2.124943 2.989437 3.485955 3.278467 2.183239 15 C 2.316025 2.879081 3.200860 3.026232 3.205627 16 O 3.028904 3.987345 4.373977 3.929776 3.615870 17 C 3.862334 4.709065 4.709172 3.862804 3.435692 18 C 3.025901 3.200913 2.879386 2.316723 2.848183 19 H 2.528879 2.897616 3.490335 3.706336 4.061408 20 H 4.878345 5.723281 5.723396 4.878827 4.503932 21 H 3.922372 4.899317 4.899388 3.922725 3.089982 22 H 3.705850 3.490137 2.897571 2.529104 3.507628 23 O 3.929347 4.373915 3.987500 3.029426 3.081779 6 7 8 9 10 6 C 0.000000 7 H 2.214517 0.000000 8 H 3.490624 2.468711 0.000000 9 H 4.007745 4.273564 2.488655 0.000000 10 H 3.538825 4.889772 4.273571 2.468665 0.000000 11 H 2.183236 4.218367 4.524961 3.845850 2.574024 12 H 1.095520 2.487125 4.285047 4.924742 4.214512 13 H 2.211094 4.214361 4.924678 4.284977 2.487141 14 H 1.098876 2.573955 3.845548 4.524594 4.218196 15 C 2.847957 2.719981 3.492872 3.957103 3.767509 16 O 3.081682 3.185854 4.656138 5.233973 4.623748 17 C 3.435598 4.284742 5.546980 5.547148 4.285267 18 C 3.205654 3.767185 3.957085 3.493222 2.720637 19 H 3.507774 2.632460 3.171648 4.092998 4.481218 20 H 4.503846 5.194261 6.499609 6.499796 5.194815 21 H 3.089917 4.366295 5.835141 5.835255 4.366700 22 H 4.061183 4.480827 4.092791 3.171701 2.632683 23 O 3.615786 4.623311 5.233858 4.656361 3.186449 11 12 13 14 15 11 H 0.000000 12 H 2.909392 0.000000 13 H 1.748737 2.367318 0.000000 14 H 2.284048 1.748745 2.909599 0.000000 15 C 4.284800 2.789251 3.326843 3.896835 0.000000 16 O 4.670493 2.504739 3.421694 4.070577 1.392926 17 C 4.431535 2.829357 2.829343 4.431543 2.263048 18 C 3.897147 3.327005 2.789197 4.284802 1.389191 19 H 5.091831 3.525075 4.334836 4.447832 1.077292 20 H 5.471184 3.805437 3.805414 5.471212 3.065642 21 H 3.932602 2.346891 2.346927 3.932709 2.942149 22 H 4.447812 4.334839 3.524702 5.091523 2.212791 23 O 4.070667 3.421723 2.504626 4.670483 2.264824 16 17 18 19 20 16 O 0.000000 17 C 1.424339 0.000000 18 C 2.264773 2.262990 0.000000 19 H 2.082102 3.209060 2.212692 0.000000 20 H 2.072037 1.098006 3.065537 3.850908 0.000000 21 H 2.073826 1.098651 2.942126 3.937372 1.799913 22 H 3.241746 3.209136 1.077276 2.689109 3.851032 23 O 2.295702 1.424360 1.392856 3.241639 2.072033 21 22 23 21 H 0.000000 22 H 3.937354 0.000000 23 O 2.073815 2.082115 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 -1.193983 1.364627 0.078852 2 6 0 -2.110094 0.704241 -0.725603 3 6 0 -2.110296 -0.703548 -0.725919 4 6 0 -1.194581 -1.364652 0.078325 5 6 0 -0.790892 -0.779480 1.416319 6 6 0 -0.790762 0.778714 1.416695 7 1 0 -1.089079 2.444892 -0.011221 8 1 0 -2.650035 1.244931 -1.500531 9 1 0 -2.650400 -1.243724 -1.501098 10 1 0 -1.089869 -2.444880 -0.012383 11 1 0 -1.504744 -1.142525 2.168751 12 1 0 0.183109 1.183118 1.713672 13 1 0 0.182999 -1.184200 1.712830 14 1 0 -1.504787 1.141523 2.169068 15 6 0 0.758446 0.694838 -0.971563 16 8 0 1.815547 1.147829 -0.185701 17 6 0 2.403135 -0.000200 0.418872 18 6 0 0.758539 -0.694353 -0.972020 19 1 0 0.506533 1.344965 -1.792801 20 1 0 3.486723 -0.000206 0.241523 21 1 0 2.198173 -0.000522 1.498235 22 1 0 0.506208 -1.344144 -1.793375 23 8 0 1.815465 -1.147873 -0.186351 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100653 1.0129568 0.9488532 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 650.5602541645 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: "H:\Desktop\labs\year_3\Comp_TS\exercise\exercise 2\exo_TS_b3lyp_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000160 0.000344 0.000037 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668682 A.U. after 9 cycles NFock= 9 Conv=0.66D-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 -0.000114212 -0.000012581 0.000025407 2 6 0.000040971 0.000054005 0.000007462 3 6 0.000025097 -0.000051540 0.000002278 4 6 -0.000093541 0.000007862 0.000020866 5 6 0.000005989 -0.000001549 -0.000032441 6 6 0.000006762 0.000003005 -0.000039035 7 1 0.000030898 -0.000006282 -0.000015493 8 1 -0.000004610 0.000004708 0.000007736 9 1 -0.000005115 -0.000004118 0.000008398 10 1 0.000025663 0.000005348 -0.000012709 11 1 -0.000011663 -0.000000105 -0.000006551 12 1 -0.000002004 -0.000010092 0.000047951 13 1 -0.000004651 0.000010447 0.000045664 14 1 -0.000012471 0.000000533 -0.000006196 15 6 0.000068608 -0.000132059 -0.000039777 16 8 -0.000014765 0.000070372 -0.000018972 17 6 0.000095507 0.000001106 -0.000003175 18 6 0.000039433 0.000129566 -0.000029107 19 1 -0.000026395 0.000017632 0.000034664 20 1 -0.000003133 0.000001114 -0.000014777 21 1 -0.000016728 0.000000028 0.000010591 22 1 -0.000020005 -0.000017923 0.000028789 23 8 -0.000009634 -0.000069478 -0.000021573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132059 RMS 0.000039627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049824 RMS 0.000012932 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04019 0.00054 0.00104 0.00209 0.00370 Eigenvalues --- 0.00462 0.01368 0.01439 0.01478 0.01492 Eigenvalues --- 0.01812 0.01977 0.02289 0.02358 0.02508 Eigenvalues --- 0.02906 0.03107 0.03310 0.03318 0.03726 Eigenvalues --- 0.04103 0.04285 0.04725 0.05001 0.05274 Eigenvalues --- 0.05287 0.05447 0.05479 0.06161 0.06462 Eigenvalues --- 0.08225 0.08321 0.08875 0.09331 0.11184 Eigenvalues --- 0.11770 0.12150 0.12713 0.15477 0.16191 Eigenvalues --- 0.16905 0.18892 0.23026 0.23904 0.25515 Eigenvalues --- 0.26022 0.27566 0.28223 0.29801 0.30385 Eigenvalues --- 0.30981 0.32063 0.33287 0.33982 0.35163 Eigenvalues --- 0.35184 0.36041 0.36145 0.38802 0.38924 Eigenvalues --- 0.40704 0.40977 0.43196 Eigenvectors required to have negative eigenvalues: R11 R4 D79 D83 D98 1 0.56920 0.56412 -0.17040 0.16807 0.14707 D74 R20 D76 D81 D29 1 -0.14486 -0.13201 -0.11939 0.11624 -0.10550 RFO step: Lambda0=2.259786502D-07 Lambda=-1.06549435D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00130703 RMS(Int)= 0.00000198 Iteration 2 RMS(Cart)= 0.00000172 RMS(Int)= 0.00000099 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62020 -0.00005 0.00000 -0.00004 -0.00004 2.62016 R2 2.86323 -0.00001 0.00000 -0.00021 -0.00021 2.86302 R3 2.05806 0.00000 0.00000 -0.00003 -0.00003 2.05803 R4 4.37665 0.00005 0.00000 0.00181 0.00181 4.37846 R5 2.66034 0.00003 0.00000 -0.00006 -0.00006 2.66028 R6 2.05659 0.00000 0.00000 0.00002 0.00002 2.05660 R7 2.62012 -0.00003 0.00000 0.00038 0.00038 2.62050 R8 2.05660 0.00000 0.00000 -0.00003 -0.00003 2.05657 R9 2.86318 -0.00001 0.00000 0.00009 0.00009 2.86327 R10 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R11 4.37797 0.00004 0.00000 -0.00506 -0.00506 4.37291 R12 2.94456 -0.00001 0.00000 -0.00007 -0.00007 2.94449 R13 2.07659 0.00000 0.00000 0.00000 0.00000 2.07658 R14 2.07025 0.00002 0.00000 -0.00001 -0.00001 2.07024 R15 2.07023 0.00002 0.00000 0.00007 0.00007 2.07030 R16 2.07658 0.00000 0.00000 0.00005 0.00005 2.07663 R17 4.43498 0.00001 0.00000 0.00906 0.00906 4.44405 R18 4.43505 0.00002 0.00000 0.00927 0.00927 4.44432 R19 2.63225 0.00002 0.00000 -0.00032 -0.00032 2.63193 R20 2.62519 -0.00005 0.00000 0.00004 0.00004 2.62523 R21 2.03579 -0.00001 0.00000 -0.00011 -0.00011 2.03568 R22 2.69161 0.00003 0.00000 0.00045 0.00045 2.69206 R23 2.07493 0.00000 0.00000 0.00000 0.00000 2.07493 R24 2.07615 0.00005 0.00000 0.00001 0.00001 2.07615 R25 2.69165 0.00004 0.00000 0.00022 0.00022 2.69187 R26 2.03576 -0.00001 0.00000 0.00006 0.00006 2.03582 R27 2.63212 0.00002 0.00000 0.00042 0.00041 2.63253 A1 2.09895 0.00000 0.00000 0.00002 0.00002 2.09898 A2 2.08069 0.00000 0.00000 0.00027 0.00027 2.08096 A3 1.72755 0.00000 0.00000 -0.00074 -0.00074 1.72680 A4 2.01636 0.00000 0.00000 0.00019 0.00019 2.01655 A5 1.63513 0.00000 0.00000 0.00015 0.00015 1.63528 A6 1.73974 -0.00001 0.00000 -0.00050 -0.00050 1.73924 A7 2.06747 0.00000 0.00000 0.00014 0.00014 2.06761 A8 2.09937 0.00000 0.00000 -0.00007 -0.00007 2.09930 A9 2.09046 0.00000 0.00000 0.00005 0.00005 2.09051 A10 2.06756 -0.00001 0.00000 -0.00037 -0.00037 2.06720 A11 2.09045 0.00001 0.00000 0.00012 0.00012 2.09057 A12 2.09933 0.00000 0.00000 0.00015 0.00015 2.09948 A13 2.09908 0.00000 0.00000 -0.00070 -0.00070 2.09838 A14 2.08074 0.00000 0.00000 0.00002 0.00002 2.08076 A15 1.72729 0.00000 0.00000 0.00063 0.00063 1.72792 A16 2.01641 0.00000 0.00000 -0.00013 -0.00013 2.01628 A17 1.63484 0.00000 0.00000 0.00167 0.00167 1.63651 A18 1.73976 -0.00001 0.00000 -0.00046 -0.00046 1.73930 A19 1.96758 0.00000 0.00000 -0.00001 -0.00001 1.96757 A20 1.87968 -0.00001 0.00000 -0.00039 -0.00039 1.87929 A21 1.91048 0.00001 0.00000 0.00064 0.00064 1.91112 A22 1.90738 0.00000 0.00000 -0.00008 -0.00008 1.90730 A23 1.94904 -0.00001 0.00000 -0.00017 -0.00018 1.94886 A24 1.84431 0.00000 0.00000 0.00001 0.00001 1.84431 A25 1.96759 0.00000 0.00000 -0.00010 -0.00010 1.96749 A26 1.91048 0.00001 0.00000 0.00064 0.00064 1.91111 A27 1.87964 -0.00001 0.00000 -0.00013 -0.00013 1.87951 A28 1.94903 -0.00001 0.00000 -0.00013 -0.00013 1.94890 A29 1.90739 0.00000 0.00000 -0.00013 -0.00013 1.90726 A30 1.84434 0.00000 0.00000 -0.00016 -0.00016 1.84418 A31 2.15581 0.00001 0.00000 0.00030 0.00030 2.15611 A32 2.15584 0.00001 0.00000 -0.00011 -0.00012 2.15572 A33 1.86485 0.00000 0.00000 0.00053 0.00053 1.86539 A34 1.86440 0.00000 0.00000 -0.00071 -0.00071 1.86369 A35 1.54488 -0.00002 0.00000 -0.00164 -0.00164 1.54324 A36 1.90217 0.00002 0.00000 0.00047 0.00046 1.90264 A37 1.99466 -0.00002 0.00000 0.00017 0.00017 1.99484 A38 2.21836 0.00001 0.00000 0.00055 0.00054 2.21891 A39 1.86547 -0.00002 0.00000 -0.00005 -0.00005 1.86542 A40 1.91619 0.00000 0.00000 -0.00011 -0.00011 1.91608 A41 1.91801 -0.00001 0.00000 -0.00021 -0.00021 1.91780 A42 1.87431 0.00000 0.00000 0.00001 0.00001 1.87432 A43 1.92068 0.00002 0.00000 0.00021 0.00021 1.92089 A44 1.91615 0.00000 0.00000 0.00007 0.00007 1.91622 A45 1.91797 -0.00001 0.00000 0.00002 0.00002 1.91799 A46 1.86411 0.00000 0.00000 0.00082 0.00082 1.86493 A47 1.54448 -0.00002 0.00000 0.00061 0.00061 1.54509 A48 1.86479 0.00000 0.00000 0.00091 0.00090 1.86570 A49 2.21857 0.00001 0.00000 -0.00060 -0.00060 2.21797 A50 1.90230 0.00002 0.00000 -0.00027 -0.00027 1.90203 A51 1.99480 -0.00002 0.00000 -0.00056 -0.00056 1.99424 A52 1.05725 -0.00001 0.00000 -0.00258 -0.00258 1.05468 A53 1.82370 0.00001 0.00000 -0.00046 -0.00046 1.82324 A54 1.82365 0.00001 0.00000 -0.00011 -0.00012 1.82353 A55 1.86544 -0.00001 0.00000 0.00008 0.00008 1.86553 D1 -0.60033 0.00000 0.00000 0.00012 0.00012 -0.60022 D2 2.78423 0.00000 0.00000 -0.00042 -0.00042 2.78381 D3 2.99698 -0.00001 0.00000 -0.00114 -0.00114 2.99585 D4 0.09836 -0.00001 0.00000 -0.00168 -0.00168 0.09668 D5 1.13882 0.00000 0.00000 -0.00016 -0.00016 1.13867 D6 -1.75980 0.00000 0.00000 -0.00070 -0.00070 -1.76050 D7 0.56872 0.00000 0.00000 -0.00057 -0.00057 0.56815 D8 2.74935 0.00000 0.00000 -0.00033 -0.00033 2.74902 D9 -1.53676 0.00000 0.00000 -0.00026 -0.00026 -1.53702 D10 -3.01259 0.00001 0.00000 0.00066 0.00066 -3.01193 D11 -0.83197 0.00001 0.00000 0.00090 0.00090 -0.83107 D12 1.16511 0.00001 0.00000 0.00097 0.00097 1.16608 D13 -1.22255 0.00000 0.00000 0.00020 0.00020 -1.22235 D14 0.95807 0.00000 0.00000 0.00045 0.00044 0.95852 D15 2.95515 0.00000 0.00000 0.00051 0.00051 2.95566 D16 -3.02027 -0.00002 0.00000 -0.00043 -0.00043 -3.02070 D17 -0.98641 0.00000 0.00000 0.00002 0.00002 -0.98639 D18 1.25644 0.00000 0.00000 -0.00014 -0.00014 1.25630 D19 -0.90094 -0.00002 0.00000 -0.00050 -0.00050 -0.90144 D20 1.13292 0.00000 0.00000 -0.00005 -0.00005 1.13287 D21 -2.90742 0.00001 0.00000 -0.00021 -0.00021 -2.90763 D22 1.13559 -0.00002 0.00000 -0.00034 -0.00034 1.13525 D23 -3.11373 0.00000 0.00000 0.00011 0.00011 -3.11362 D24 -0.87088 0.00001 0.00000 -0.00006 -0.00006 -0.87094 D25 0.00017 0.00000 0.00000 -0.00092 -0.00092 -0.00075 D26 -2.89990 0.00000 0.00000 -0.00052 -0.00052 -2.90042 D27 2.90006 0.00000 0.00000 -0.00040 -0.00040 2.89966 D28 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D29 0.59995 0.00000 0.00000 0.00200 0.00200 0.60195 D30 -2.99677 0.00001 0.00000 -0.00004 -0.00004 -2.99681 D31 -1.13874 0.00000 0.00000 -0.00019 -0.00019 -1.13893 D32 -2.78444 0.00000 0.00000 0.00160 0.00160 -2.78284 D33 -0.09798 0.00001 0.00000 -0.00044 -0.00044 -0.09842 D34 1.76006 0.00000 0.00000 -0.00059 -0.00059 1.75946 D35 -0.56820 0.00000 0.00000 -0.00238 -0.00238 -0.57057 D36 1.53729 0.00000 0.00000 -0.00275 -0.00275 1.53454 D37 -2.74883 0.00000 0.00000 -0.00263 -0.00262 -2.75145 D38 3.01255 -0.00001 0.00000 -0.00045 -0.00045 3.01210 D39 -1.16515 -0.00001 0.00000 -0.00083 -0.00083 -1.16597 D40 0.83192 -0.00001 0.00000 -0.00070 -0.00070 0.83122 D41 1.22263 0.00000 0.00000 -0.00075 -0.00075 1.22187 D42 -2.95507 0.00000 0.00000 -0.00113 -0.00113 -2.95620 D43 -0.95800 0.00000 0.00000 -0.00100 -0.00100 -0.95900 D44 0.98634 0.00000 0.00000 0.00028 0.00028 0.98663 D45 -1.25652 0.00000 0.00000 0.00053 0.00053 -1.25599 D46 3.02018 0.00002 0.00000 0.00082 0.00082 3.02100 D47 -1.13301 0.00000 0.00000 0.00052 0.00052 -1.13249 D48 2.90731 0.00000 0.00000 0.00077 0.00077 2.90808 D49 0.90083 0.00002 0.00000 0.00105 0.00105 0.90188 D50 3.11364 0.00000 0.00000 0.00036 0.00036 3.11400 D51 0.87078 -0.00001 0.00000 0.00060 0.00060 0.87138 D52 -1.13570 0.00002 0.00000 0.00089 0.00089 -1.13481 D53 -0.00028 0.00000 0.00000 0.00159 0.00159 0.00130 D54 -2.15973 -0.00001 0.00000 0.00092 0.00092 -2.15880 D55 2.08924 -0.00001 0.00000 0.00127 0.00127 2.09051 D56 -2.08984 0.00001 0.00000 0.00214 0.00214 -2.08769 D57 2.03390 0.00000 0.00000 0.00148 0.00148 2.03538 D58 -0.00032 0.00000 0.00000 0.00183 0.00183 0.00151 D59 2.15916 0.00001 0.00000 0.00229 0.00229 2.16146 D60 -0.00028 0.00000 0.00000 0.00163 0.00163 0.00135 D61 -2.03450 0.00000 0.00000 0.00198 0.00198 -2.03252 D62 1.77424 -0.00001 0.00000 -0.00459 -0.00459 1.76965 D63 -0.41709 -0.00001 0.00000 -0.00493 -0.00493 -0.42202 D64 -2.48922 -0.00001 0.00000 -0.00473 -0.00473 -2.49395 D65 -1.77381 0.00001 0.00000 0.00220 0.00220 -1.77160 D66 0.41754 0.00001 0.00000 0.00245 0.00245 0.41999 D67 2.48969 0.00001 0.00000 0.00213 0.00213 2.49182 D68 -0.45147 -0.00001 0.00000 -0.00315 -0.00315 -0.45462 D69 1.27079 -0.00001 0.00000 -0.00348 -0.00348 1.26730 D70 0.45127 0.00001 0.00000 0.00424 0.00424 0.45552 D71 -1.27108 0.00001 0.00000 0.00517 0.00517 -1.26591 D72 1.90937 0.00001 0.00000 0.00122 0.00122 1.91058 D73 -0.09926 0.00000 0.00000 0.00154 0.00154 -0.09772 D74 -2.69588 -0.00002 0.00000 -0.00035 -0.00035 -2.69623 D75 0.00002 0.00000 0.00000 -0.00008 -0.00008 -0.00006 D76 1.76612 -0.00002 0.00000 0.00115 0.00115 1.76727 D77 -2.00875 -0.00001 0.00000 -0.00143 -0.00143 -2.01017 D78 2.00894 0.00000 0.00000 0.00041 0.00041 2.00934 D79 -2.50815 -0.00001 0.00000 0.00164 0.00164 -2.50651 D80 0.00017 0.00000 0.00000 -0.00094 -0.00094 -0.00077 D81 -1.76677 0.00002 0.00000 0.00245 0.00245 -1.76432 D82 -0.00067 0.00000 0.00000 0.00368 0.00368 0.00301 D83 2.50765 0.00002 0.00000 0.00110 0.00110 2.50875 D84 2.24130 0.00000 0.00000 -0.00152 -0.00152 2.23979 D85 -1.92700 0.00002 0.00000 -0.00146 -0.00146 -1.92846 D86 0.15876 -0.00001 0.00000 -0.00155 -0.00155 0.15721 D87 0.48152 -0.00001 0.00000 0.00138 0.00138 0.48290 D88 1.57736 -0.00001 0.00000 -0.00140 -0.00140 1.57596 D89 2.59369 0.00000 0.00000 0.00124 0.00124 2.59494 D90 -2.59365 0.00000 0.00000 -0.00154 -0.00154 -2.59518 D91 -1.57738 0.00001 0.00000 0.00148 0.00148 -1.57590 D92 -0.48154 0.00001 0.00000 -0.00130 -0.00130 -0.48284 D93 -0.15866 0.00000 0.00000 0.00097 0.00097 -0.15768 D94 -2.24122 0.00000 0.00000 0.00106 0.00106 -2.24017 D95 1.92713 -0.00002 0.00000 0.00074 0.00074 1.92787 D96 -1.90934 -0.00001 0.00000 -0.00133 -0.00133 -1.91066 D97 0.09899 0.00000 0.00000 -0.00003 -0.00003 0.09896 D98 2.69635 0.00002 0.00000 -0.00228 -0.00228 2.69408 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.007013 0.001800 NO RMS Displacement 0.001307 0.001200 NO Predicted change in Energy=-4.197554D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.176662 1.364951 0.117365 2 6 0 -2.118421 0.704443 -0.656765 3 6 0 -2.118309 -0.703316 -0.657537 4 6 0 -1.175529 -1.364106 0.115434 5 6 0 -0.729818 -0.779290 1.440237 6 6 0 -0.729493 0.778868 1.440964 7 1 0 -1.074185 2.445120 0.023585 8 1 0 -2.683988 1.245298 -1.413087 9 1 0 -2.683767 -1.243482 -1.414409 10 1 0 -1.073393 -2.444277 0.021186 11 1 0 -1.420113 -1.142342 2.214331 12 1 0 0.253623 1.182976 1.706336 13 1 0 0.252757 -1.184004 1.706549 14 1 0 -1.418490 1.141457 2.216465 15 6 0 0.740359 0.694605 -0.998017 16 8 0 1.823474 1.147460 -0.248645 17 6 0 2.431944 -0.000962 0.334719 18 6 0 0.739299 -0.694608 -0.998122 19 1 0 0.459846 1.345189 -1.809491 20 1 0 3.508539 -0.001147 0.118950 21 1 0 2.265267 -0.001131 1.420655 22 1 0 0.460025 -1.343878 -1.811169 23 8 0 1.822775 -1.148537 -0.249330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386528 0.000000 3 C 2.401021 1.407759 0.000000 4 C 2.729058 2.400881 1.386710 0.000000 5 C 2.558795 2.920120 2.516811 1.515180 0.000000 6 C 1.515047 2.516968 2.920511 2.558967 1.558158 7 H 1.089064 2.140856 3.386262 3.811680 3.538687 8 H 2.151426 1.088308 2.165166 3.379470 4.007393 9 H 3.379588 2.165190 1.088290 2.151686 3.490328 10 H 3.811841 3.386168 2.140902 1.089074 2.214482 11 H 3.277660 3.484457 2.987950 2.124704 1.098880 12 H 2.145614 3.382282 3.843443 3.325818 2.210984 13 H 3.326547 3.843692 3.382591 2.145713 1.095522 14 H 2.124771 2.989371 3.486090 3.278903 2.183133 15 C 2.316983 2.879092 3.200327 3.024680 3.206067 16 O 3.030195 3.987651 4.373810 3.928681 3.617179 17 C 3.864583 4.710250 4.709849 3.862655 3.438706 18 C 3.026054 3.200068 2.877847 2.314045 2.847994 19 H 2.528107 2.895996 3.488589 3.704060 4.060719 20 H 4.880302 5.723834 5.723408 4.878336 4.507214 21 H 3.925764 4.902064 4.901804 3.924331 3.094583 22 H 3.706177 3.489505 2.896376 2.527300 3.508008 23 O 3.930485 4.374078 3.987104 3.028093 3.083295 6 7 8 9 10 6 C 0.000000 7 H 2.214536 0.000000 8 H 3.490447 2.468819 0.000000 9 H 4.007772 4.273682 2.488780 0.000000 10 H 3.538742 4.889397 4.273654 2.469037 0.000000 11 H 2.183140 4.217690 4.522871 3.843800 2.573933 12 H 1.095556 2.487515 4.285352 4.924937 4.213984 13 H 2.210930 4.214698 4.925252 4.285684 2.487451 14 H 1.098904 2.574258 3.845246 4.524611 4.218510 15 C 2.848893 2.720394 3.493093 3.956538 3.765773 16 O 3.083549 3.186606 4.656470 5.233624 4.622252 17 C 3.438981 4.286380 5.548040 5.547413 4.284329 18 C 3.205873 3.767028 3.956555 3.491696 2.717753 19 H 3.507235 2.631210 3.170301 4.091406 4.479090 20 H 4.507445 5.195640 6.499859 6.499172 5.193510 21 H 3.094737 4.368969 5.837706 5.837290 4.367393 22 H 4.061695 4.480695 4.092325 3.170319 2.630545 23 O 3.617465 4.623984 5.234089 4.655678 3.184322 11 12 13 14 15 11 H 0.000000 12 H 2.909735 0.000000 13 H 1.748735 2.366980 0.000000 14 H 2.283800 1.748690 2.908753 0.000000 15 C 4.284997 2.790868 3.328905 3.897846 0.000000 16 O 4.672291 2.507517 3.424275 4.072730 1.392758 17 C 4.435542 2.833394 2.833789 4.435305 2.263064 18 C 3.896586 3.327957 2.791322 4.284946 1.389213 19 H 5.090500 3.525603 4.336155 4.447243 1.077235 20 H 5.475816 3.810042 3.810478 5.475466 3.065047 21 H 3.938821 2.351688 2.351833 3.938132 2.942681 22 H 4.447492 4.335947 3.527444 5.091910 2.212514 23 O 4.072590 3.423860 2.508322 4.672260 2.264802 16 17 18 19 20 16 O 0.000000 17 C 1.424578 0.000000 18 C 2.265030 2.263328 0.000000 19 H 2.082023 3.209194 2.212958 0.000000 20 H 2.072166 1.098005 3.065522 3.850459 0.000000 21 H 2.073887 1.098653 2.942782 3.937762 1.800045 22 H 3.241488 3.208851 1.077308 2.689067 3.849900 23 O 2.295997 1.424475 1.393076 3.241966 2.072181 21 22 23 21 H 0.000000 22 H 3.937836 0.000000 23 O 2.073931 2.081967 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 -1.195235 1.364588 0.077085 2 6 0 -2.109952 0.702472 -0.727497 3 6 0 -2.109174 -0.705286 -0.726183 4 6 0 -1.192794 -1.364468 0.079230 5 6 0 -0.792443 -0.777490 1.417492 6 6 0 -0.792852 0.780667 1.415925 7 1 0 -1.090133 2.444670 -0.014770 8 1 0 -2.649844 1.241935 -1.503326 9 1 0 -2.648445 -1.246843 -1.500959 10 1 0 -1.087035 -2.444724 -0.009910 11 1 0 -1.508377 -1.139758 2.168316 12 1 0 0.180535 1.185659 1.713820 13 1 0 0.180740 -1.181318 1.717505 14 1 0 -1.507866 1.144042 2.167127 15 6 0 0.758743 0.693579 -0.971785 16 8 0 1.815669 1.148076 -0.186855 17 6 0 2.404569 0.000816 0.418465 18 6 0 0.758321 -0.695633 -0.969871 19 1 0 0.505559 1.342833 -1.793249 20 1 0 3.487851 0.000859 0.239257 21 1 0 2.201234 0.002151 1.498138 22 1 0 0.507019 -1.346233 -1.790943 23 8 0 1.816039 -1.147919 -0.184168 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100593 1.0126737 0.9486072 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 650.5198613489 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: "H:\Desktop\labs\year_3\Comp_TS\exercise\exercise 2\exo_TS_b3lyp_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000680 0.000194 -0.000159 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668851 A.U. after 9 cycles NFock= 9 Conv=0.49D-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 0.000056675 0.000003458 -0.000012403 2 6 -0.000039684 -0.000016930 -0.000013229 3 6 0.000036654 0.000005256 0.000005031 4 6 -0.000036215 0.000020824 0.000011969 5 6 -0.000005449 -0.000009088 -0.000003145 6 6 -0.000007687 0.000002302 0.000026731 7 1 -0.000014832 0.000002596 0.000003352 8 1 -0.000001474 -0.000002137 0.000000830 9 1 0.000001732 -0.000000475 -0.000002721 10 1 0.000010865 0.000002167 -0.000012265 11 1 0.000002534 0.000000850 0.000002697 12 1 0.000003533 0.000004808 -0.000014746 13 1 0.000017116 -0.000006803 -0.000006031 14 1 0.000004407 -0.000002715 -0.000000256 15 6 -0.000068828 0.000033226 0.000036305 16 8 0.000027953 -0.000054276 0.000011318 17 6 -0.000044635 -0.000004597 -0.000039306 18 6 0.000067167 -0.000022965 -0.000009394 19 1 0.000018541 0.000002926 -0.000015190 20 1 -0.000000924 -0.000005030 -0.000003958 21 1 -0.000012269 0.000000064 -0.000000968 22 1 -0.000014454 -0.000002982 0.000013694 23 8 -0.000000725 0.000049519 0.000021685 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068828 RMS 0.000022394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047861 RMS 0.000007658 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 --- -0.03921 0.00065 0.00120 0.00212 0.00369 Eigenvalues --- 0.00511 0.01368 0.01411 0.01474 0.01492 Eigenvalues --- 0.01795 0.01979 0.02291 0.02353 0.02512 Eigenvalues --- 0.02901 0.03109 0.03312 0.03322 0.03727 Eigenvalues --- 0.04110 0.04285 0.04725 0.04996 0.05274 Eigenvalues --- 0.05287 0.05447 0.05465 0.06153 0.06462 Eigenvalues --- 0.08225 0.08330 0.08875 0.09337 0.11185 Eigenvalues --- 0.11771 0.12151 0.12714 0.15479 0.16200 Eigenvalues --- 0.16906 0.18892 0.23009 0.23906 0.25518 Eigenvalues --- 0.26021 0.27565 0.28224 0.29803 0.30385 Eigenvalues --- 0.30980 0.32065 0.33288 0.33982 0.35163 Eigenvalues --- 0.35184 0.36041 0.36145 0.38803 0.38924 Eigenvalues --- 0.40709 0.40976 0.43197 Eigenvectors required to have negative eigenvalues: R11 R4 D79 D83 D98 1 0.56966 0.56038 -0.17337 0.16980 0.14996 D74 R20 D76 D81 D29 1 -0.14651 -0.13144 -0.11818 0.11376 -0.10703 RFO step: Lambda0=8.841481665D-09 Lambda=-4.47064648D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00076646 RMS(Int)= 0.00000101 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62016 0.00003 0.00000 0.00034 0.00034 2.62050 R2 2.86302 0.00001 0.00000 0.00025 0.00025 2.86328 R3 2.05803 0.00000 0.00000 0.00002 0.00002 2.05805 R4 4.37846 -0.00002 0.00000 -0.00543 -0.00543 4.37303 R5 2.66028 -0.00001 0.00000 -0.00001 -0.00001 2.66027 R6 2.05660 0.00000 0.00000 -0.00003 -0.00003 2.05657 R7 2.62050 -0.00002 0.00000 -0.00037 -0.00037 2.62013 R8 2.05657 0.00000 0.00000 0.00003 0.00003 2.05660 R9 2.86327 -0.00001 0.00000 -0.00025 -0.00025 2.86302 R10 2.05805 0.00000 0.00000 -0.00002 -0.00002 2.05803 R11 4.37291 -0.00001 0.00000 0.00553 0.00553 4.37844 R12 2.94449 0.00000 0.00000 0.00003 0.00003 2.94452 R13 2.07658 0.00000 0.00000 0.00004 0.00004 2.07663 R14 2.07024 0.00000 0.00000 0.00008 0.00008 2.07032 R15 2.07030 0.00000 0.00000 -0.00005 -0.00005 2.07025 R16 2.07663 0.00000 0.00000 -0.00005 -0.00005 2.07658 R17 4.44405 0.00000 0.00000 0.00130 0.00130 4.44535 R18 4.44432 -0.00001 0.00000 0.00118 0.00118 4.44550 R19 2.63193 -0.00001 0.00000 0.00058 0.00058 2.63251 R20 2.62523 0.00000 0.00000 0.00000 0.00000 2.62523 R21 2.03568 0.00001 0.00000 0.00014 0.00014 2.03582 R22 2.69206 -0.00004 0.00000 -0.00030 -0.00030 2.69176 R23 2.07493 0.00000 0.00000 0.00002 0.00002 2.07495 R24 2.07615 0.00000 0.00000 -0.00001 -0.00001 2.07614 R25 2.69187 -0.00005 0.00000 0.00008 0.00008 2.69195 R26 2.03582 0.00000 0.00000 -0.00014 -0.00014 2.03567 R27 2.63253 -0.00002 0.00000 -0.00064 -0.00064 2.63189 A1 2.09898 0.00000 0.00000 -0.00053 -0.00053 2.09844 A2 2.08096 0.00000 0.00000 -0.00023 -0.00024 2.08072 A3 1.72680 0.00000 0.00000 0.00107 0.00107 1.72787 A4 2.01655 0.00000 0.00000 -0.00025 -0.00025 2.01630 A5 1.63528 0.00000 0.00000 0.00118 0.00118 1.63646 A6 1.73924 0.00001 0.00000 0.00004 0.00004 1.73928 A7 2.06761 -0.00001 0.00000 -0.00042 -0.00042 2.06719 A8 2.09930 0.00001 0.00000 0.00018 0.00018 2.09948 A9 2.09051 0.00000 0.00000 0.00007 0.00007 2.09057 A10 2.06720 0.00001 0.00000 0.00041 0.00041 2.06761 A11 2.09057 -0.00001 0.00000 -0.00006 -0.00006 2.09051 A12 2.09948 -0.00001 0.00000 -0.00018 -0.00018 2.09930 A13 2.09838 0.00001 0.00000 0.00062 0.00061 2.09900 A14 2.08076 0.00000 0.00000 0.00020 0.00020 2.08095 A15 1.72792 0.00000 0.00000 -0.00115 -0.00115 1.72677 A16 2.01628 0.00000 0.00000 0.00029 0.00029 2.01657 A17 1.63651 0.00000 0.00000 -0.00116 -0.00116 1.63535 A18 1.73930 -0.00001 0.00000 -0.00017 -0.00017 1.73913 A19 1.96757 0.00000 0.00000 -0.00008 -0.00008 1.96749 A20 1.87929 0.00000 0.00000 0.00020 0.00020 1.87949 A21 1.91112 0.00000 0.00000 0.00003 0.00003 1.91116 A22 1.90730 0.00000 0.00000 -0.00005 -0.00005 1.90725 A23 1.94886 0.00000 0.00000 0.00004 0.00004 1.94890 A24 1.84431 0.00000 0.00000 -0.00014 -0.00014 1.84417 A25 1.96749 0.00000 0.00000 0.00005 0.00005 1.96755 A26 1.91111 -0.00001 0.00000 0.00000 0.00000 1.91111 A27 1.87951 0.00000 0.00000 -0.00018 -0.00019 1.87932 A28 1.94890 0.00000 0.00000 -0.00003 -0.00003 1.94888 A29 1.90726 0.00000 0.00000 0.00003 0.00003 1.90729 A30 1.84418 0.00000 0.00000 0.00013 0.00013 1.84431 A31 2.15611 -0.00001 0.00000 -0.00018 -0.00019 2.15592 A32 2.15572 -0.00001 0.00000 0.00038 0.00037 2.15610 A33 1.86539 0.00001 0.00000 0.00033 0.00033 1.86572 A34 1.86369 0.00000 0.00000 0.00124 0.00124 1.86493 A35 1.54324 0.00000 0.00000 0.00178 0.00178 1.54502 A36 1.90264 -0.00002 0.00000 -0.00064 -0.00064 1.90200 A37 1.99484 0.00001 0.00000 -0.00059 -0.00060 1.99424 A38 2.21891 0.00000 0.00000 -0.00086 -0.00087 2.21804 A39 1.86542 0.00001 0.00000 0.00016 0.00016 1.86557 A40 1.91608 0.00000 0.00000 0.00015 0.00015 1.91623 A41 1.91780 0.00000 0.00000 0.00018 0.00018 1.91798 A42 1.87432 0.00001 0.00000 0.00004 0.00004 1.87436 A43 1.92089 0.00000 0.00000 -0.00001 -0.00001 1.92088 A44 1.91622 0.00000 0.00000 -0.00015 -0.00015 1.91608 A45 1.91799 0.00000 0.00000 -0.00021 -0.00021 1.91779 A46 1.86493 -0.00001 0.00000 -0.00125 -0.00125 1.86368 A47 1.54509 -0.00001 0.00000 -0.00194 -0.00194 1.54315 A48 1.86570 0.00000 0.00000 -0.00033 -0.00033 1.86537 A49 2.21797 0.00000 0.00000 0.00101 0.00101 2.21898 A50 1.90203 0.00000 0.00000 0.00060 0.00060 1.90263 A51 1.99424 0.00000 0.00000 0.00061 0.00061 1.99485 A52 1.05468 0.00001 0.00000 -0.00031 -0.00031 1.05437 A53 1.82324 0.00000 0.00000 -0.00005 -0.00005 1.82319 A54 1.82353 0.00000 0.00000 -0.00052 -0.00052 1.82301 A55 1.86553 0.00000 0.00000 -0.00008 -0.00008 1.86545 D1 -0.60022 0.00000 0.00000 -0.00168 -0.00168 -0.60189 D2 2.78381 0.00000 0.00000 -0.00089 -0.00089 2.78292 D3 2.99585 0.00000 0.00000 0.00089 0.00089 2.99673 D4 0.09668 0.00000 0.00000 0.00167 0.00167 0.09836 D5 1.13867 0.00000 0.00000 0.00025 0.00025 1.13891 D6 -1.76050 0.00000 0.00000 0.00103 0.00103 -1.75946 D7 0.56815 0.00000 0.00000 0.00224 0.00224 0.57039 D8 2.74902 0.00000 0.00000 0.00224 0.00224 2.75126 D9 -1.53702 0.00000 0.00000 0.00230 0.00230 -1.53473 D10 -3.01193 0.00000 0.00000 -0.00023 -0.00023 -3.01216 D11 -0.83107 -0.00001 0.00000 -0.00022 -0.00022 -0.83129 D12 1.16608 0.00000 0.00000 -0.00017 -0.00017 1.16591 D13 -1.22235 0.00000 0.00000 0.00037 0.00037 -1.22198 D14 0.95852 0.00000 0.00000 0.00037 0.00037 0.95889 D15 2.95566 0.00000 0.00000 0.00042 0.00042 2.95608 D16 -3.02070 0.00001 0.00000 -0.00028 -0.00028 -3.02098 D17 -0.98639 0.00000 0.00000 -0.00024 -0.00024 -0.98663 D18 1.25630 0.00000 0.00000 -0.00026 -0.00026 1.25603 D19 -0.90144 0.00001 0.00000 -0.00038 -0.00038 -0.90181 D20 1.13287 0.00000 0.00000 -0.00034 -0.00034 1.13253 D21 -2.90763 0.00000 0.00000 -0.00036 -0.00036 -2.90799 D22 1.13525 0.00001 0.00000 -0.00036 -0.00036 1.13489 D23 -3.11362 0.00000 0.00000 -0.00032 -0.00032 -3.11395 D24 -0.87094 0.00000 0.00000 -0.00035 -0.00034 -0.87129 D25 -0.00075 0.00001 0.00000 0.00155 0.00155 0.00079 D26 -2.90042 0.00000 0.00000 0.00081 0.00081 -2.89961 D27 2.89966 0.00000 0.00000 0.00078 0.00078 2.90044 D28 -0.00001 0.00000 0.00000 0.00004 0.00004 0.00004 D29 0.60195 -0.00001 0.00000 -0.00176 -0.00176 0.60019 D30 -2.99681 0.00000 0.00000 0.00104 0.00104 -2.99578 D31 -1.13893 -0.00001 0.00000 0.00017 0.00017 -1.13875 D32 -2.78284 0.00000 0.00000 -0.00100 -0.00100 -2.78384 D33 -0.09842 0.00001 0.00000 0.00180 0.00180 -0.09662 D34 1.75946 0.00000 0.00000 0.00093 0.00093 1.76040 D35 -0.57057 0.00000 0.00000 0.00232 0.00232 -0.56825 D36 1.53454 0.00000 0.00000 0.00234 0.00234 1.53688 D37 -2.75145 0.00000 0.00000 0.00230 0.00230 -2.74915 D38 3.01210 -0.00001 0.00000 -0.00035 -0.00035 3.01175 D39 -1.16597 -0.00001 0.00000 -0.00032 -0.00032 -1.16630 D40 0.83122 -0.00001 0.00000 -0.00037 -0.00037 0.83086 D41 1.22187 0.00000 0.00000 0.00038 0.00038 1.22226 D42 -2.95620 0.00000 0.00000 0.00041 0.00041 -2.95579 D43 -0.95900 0.00000 0.00000 0.00036 0.00036 -0.95864 D44 0.98663 0.00000 0.00000 -0.00019 -0.00019 0.98643 D45 -1.25599 0.00000 0.00000 -0.00030 -0.00030 -1.25629 D46 3.02100 0.00000 0.00000 -0.00028 -0.00028 3.02073 D47 -1.13249 -0.00001 0.00000 -0.00036 -0.00036 -1.13286 D48 2.90808 -0.00001 0.00000 -0.00047 -0.00047 2.90761 D49 0.90188 -0.00001 0.00000 -0.00045 -0.00045 0.90144 D50 3.11400 0.00000 0.00000 -0.00038 -0.00038 3.11362 D51 0.87138 0.00000 0.00000 -0.00048 -0.00048 0.87090 D52 -1.13481 0.00000 0.00000 -0.00046 -0.00046 -1.13527 D53 0.00130 0.00000 0.00000 -0.00242 -0.00242 -0.00112 D54 -2.15880 0.00001 0.00000 -0.00244 -0.00244 -2.16124 D55 2.09051 0.00000 0.00000 -0.00260 -0.00260 2.08791 D56 -2.08769 0.00000 0.00000 -0.00259 -0.00259 -2.09028 D57 2.03538 0.00000 0.00000 -0.00260 -0.00260 2.03278 D58 0.00151 0.00000 0.00000 -0.00277 -0.00277 -0.00126 D59 2.16146 -0.00001 0.00000 -0.00241 -0.00241 2.15904 D60 0.00135 0.00000 0.00000 -0.00243 -0.00243 -0.00108 D61 -2.03252 0.00000 0.00000 -0.00259 -0.00259 -2.03511 D62 1.76965 0.00000 0.00000 0.00164 0.00164 1.77129 D63 -0.42202 0.00000 0.00000 0.00169 0.00169 -0.42033 D64 -2.49395 0.00000 0.00000 0.00181 0.00181 -2.49213 D65 -1.77160 0.00000 0.00000 0.00199 0.00199 -1.76961 D66 0.41999 0.00000 0.00000 0.00204 0.00204 0.42203 D67 2.49182 0.00000 0.00000 0.00214 0.00214 2.49396 D68 -0.45462 0.00000 0.00000 -0.00097 -0.00097 -0.45559 D69 1.26730 0.00000 0.00000 -0.00160 -0.00160 1.26570 D70 0.45552 0.00000 0.00000 -0.00068 -0.00069 0.45483 D71 -1.26591 0.00000 0.00000 -0.00085 -0.00085 -1.26675 D72 1.91058 0.00000 0.00000 0.00034 0.00034 1.91092 D73 -0.09772 -0.00001 0.00000 -0.00097 -0.00097 -0.09869 D74 -2.69623 0.00001 0.00000 0.00234 0.00234 -2.69389 D75 -0.00006 0.00000 0.00000 0.00010 0.00010 0.00005 D76 1.76727 -0.00001 0.00000 -0.00307 -0.00307 1.76420 D77 -2.01017 0.00000 0.00000 0.00085 0.00085 -2.00933 D78 2.00934 0.00001 0.00000 0.00082 0.00082 2.01017 D79 -2.50651 0.00000 0.00000 -0.00235 -0.00235 -2.50886 D80 -0.00077 0.00001 0.00000 0.00157 0.00157 0.00080 D81 -1.76432 -0.00001 0.00000 -0.00290 -0.00290 -1.76722 D82 0.00301 -0.00002 0.00000 -0.00608 -0.00608 -0.00306 D83 2.50875 -0.00001 0.00000 -0.00216 -0.00216 2.50659 D84 2.23979 0.00000 0.00000 -0.00005 -0.00005 2.23974 D85 -1.92846 0.00000 0.00000 0.00015 0.00015 -1.92832 D86 0.15721 0.00000 0.00000 0.00002 0.00002 0.15723 D87 0.48290 0.00000 0.00000 0.00016 0.00016 0.48306 D88 1.57596 0.00001 0.00000 -0.00025 -0.00025 1.57571 D89 2.59494 0.00000 0.00000 0.00045 0.00045 2.59539 D90 -2.59518 0.00001 0.00000 0.00004 0.00004 -2.59514 D91 -1.57590 0.00000 0.00000 0.00013 0.00013 -1.57577 D92 -0.48284 0.00000 0.00000 -0.00028 -0.00028 -0.48312 D93 -0.15768 0.00000 0.00000 0.00094 0.00094 -0.15674 D94 -2.24017 0.00000 0.00000 0.00082 0.00082 -2.23935 D95 1.92787 0.00001 0.00000 0.00106 0.00106 1.92893 D96 -1.91066 0.00000 0.00000 -0.00020 -0.00020 -1.91087 D97 0.09896 -0.00001 0.00000 -0.00154 -0.00154 0.09742 D98 2.69408 0.00000 0.00000 0.00198 0.00198 2.69606 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.003097 0.001800 NO RMS Displacement 0.000766 0.001200 YES Predicted change in Energy=-2.191141D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.175154 1.364400 0.116573 2 6 0 -2.118078 0.704547 -0.657018 3 6 0 -2.118625 -0.703209 -0.657410 4 6 0 -1.177168 -1.364636 0.116281 5 6 0 -0.729936 -0.779788 1.440405 6 6 0 -0.729615 0.778384 1.440904 7 1 0 -1.072646 2.444609 0.023150 8 1 0 -2.683293 1.245516 -1.413496 9 1 0 -2.684262 -1.243265 -1.414251 10 1 0 -1.074970 -2.444750 0.021569 11 1 0 -1.419224 -1.142688 2.215502 12 1 0 0.253149 1.182497 1.707462 13 1 0 0.252971 -1.184516 1.705647 14 1 0 -1.419699 1.141109 2.215338 15 6 0 0.739549 0.695128 -0.997465 16 8 0 1.823153 1.148025 -0.248257 17 6 0 2.432104 -0.000214 0.334577 18 6 0 0.740124 -0.694083 -0.998485 19 1 0 0.460502 1.345215 -1.809937 20 1 0 3.508627 -0.000248 0.118382 21 1 0 2.265867 -0.000863 1.420574 22 1 0 0.459345 -1.343969 -1.810422 23 8 0 1.823017 -1.147913 -0.249418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386706 0.000000 3 C 2.400873 1.407756 0.000000 4 C 2.729037 2.401004 1.386516 0.000000 5 C 2.558963 2.920508 2.516972 1.515047 0.000000 6 C 1.515180 2.516855 2.920169 2.558802 1.558173 7 H 1.089076 2.140881 3.386146 3.811817 3.538756 8 H 2.151680 1.088290 2.165189 3.379575 4.007769 9 H 3.379459 2.165164 1.088308 2.151416 3.490453 10 H 3.811652 3.386241 2.140840 1.089064 2.214552 11 H 3.278805 3.485977 2.989302 2.124754 1.098904 12 H 2.145708 3.382590 3.843672 3.326493 2.210959 13 H 3.325909 3.843517 3.382331 2.145653 1.095566 14 H 2.124729 2.988100 3.484635 3.277746 2.183149 15 C 2.314108 2.877851 3.200022 3.026031 3.205928 16 O 3.028162 3.987112 4.374024 3.930430 3.617500 17 C 3.862901 4.710000 4.710347 3.864730 3.439344 18 C 3.024731 3.200326 2.879038 2.316970 2.848966 19 H 2.527288 2.896335 3.489449 3.706153 4.061712 20 H 4.878532 5.723442 5.723807 4.880392 4.507864 21 H 3.924919 4.902343 4.902558 3.926264 3.095473 22 H 3.704073 3.488534 2.895848 2.528000 3.507216 23 O 3.928701 4.373782 3.987575 3.030150 3.083600 6 7 8 9 10 6 C 0.000000 7 H 2.214498 0.000000 8 H 3.490368 2.468999 0.000000 9 H 4.007446 4.273621 2.488781 0.000000 10 H 3.538697 4.889359 4.273661 2.468799 0.000000 11 H 2.183135 4.218438 4.524490 3.845197 2.574339 12 H 1.095530 2.487481 4.285678 4.925220 4.214624 13 H 2.211005 4.214096 4.925014 4.285389 2.487516 14 H 1.098877 2.573955 3.843956 4.523082 4.217801 15 C 2.847986 2.717792 3.491684 3.956458 3.766927 16 O 3.083266 3.184406 4.655679 5.233985 4.623846 17 C 3.438989 4.284555 5.547512 5.548042 4.286408 18 C 3.206075 3.765801 3.956522 3.492976 2.720277 19 H 3.507941 2.630479 3.170261 4.092229 4.480616 20 H 4.507552 5.193694 6.499111 6.499687 5.195605 21 H 3.095247 4.367928 5.837774 5.838114 4.369324 22 H 4.060681 4.479096 4.091351 3.170072 2.630975 23 O 3.617146 4.622268 5.233584 4.656339 3.186463 11 12 13 14 15 11 H 0.000000 12 H 2.908853 0.000000 13 H 1.748696 2.367014 0.000000 14 H 2.283797 1.748734 2.909664 0.000000 15 C 4.284977 2.791191 3.328158 3.896583 0.000000 16 O 4.672310 2.508174 3.424027 4.072522 1.393064 17 C 4.435747 2.833984 2.833906 4.435793 2.263311 18 C 3.897915 3.328791 2.791089 4.285023 1.389211 19 H 5.091875 3.527261 4.336121 4.447432 1.077308 20 H 5.476020 3.810800 3.810668 5.476159 3.065363 21 H 3.938981 2.352377 2.352457 3.939435 2.942952 22 H 4.447201 4.336018 3.525728 5.090497 2.212990 23 O 4.072835 3.424132 2.507721 4.672242 2.265011 16 17 18 19 20 16 O 0.000000 17 C 1.424419 0.000000 18 C 2.264764 2.263030 0.000000 19 H 2.081958 3.208790 2.212551 0.000000 20 H 2.072143 1.098017 3.064866 3.849643 0.000000 21 H 2.073870 1.098647 2.942838 3.937953 1.800043 22 H 3.241969 3.209124 1.077232 2.689184 3.850193 23 O 2.295938 1.424518 1.392738 3.241505 2.072123 21 22 23 21 H 0.000000 22 H 3.937867 0.000000 23 O 2.073817 2.082011 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 -1.192896 1.364464 0.079168 2 6 0 -2.109179 0.705212 -0.726292 3 6 0 -2.109883 -0.702543 -0.727560 4 6 0 -1.195229 -1.364572 0.077145 5 6 0 -0.792994 -0.780588 1.416002 6 6 0 -0.792501 0.777584 1.417461 7 1 0 -1.087154 2.444714 -0.010075 8 1 0 -2.648405 1.246719 -1.501135 9 1 0 -2.649649 -1.242061 -1.503439 10 1 0 -1.090015 -2.444643 -0.014713 11 1 0 -1.508162 -1.143859 2.167106 12 1 0 0.180728 1.181396 1.717371 13 1 0 0.180326 -1.185616 1.714109 14 1 0 -1.508354 1.139938 2.168318 15 6 0 0.758331 0.695594 -0.969843 16 8 0 1.816015 1.147884 -0.184117 17 6 0 2.404753 -0.000793 0.418292 18 6 0 0.758772 -0.693617 -0.971689 19 1 0 0.507018 1.346212 -1.790897 20 1 0 3.487976 -0.000849 0.238652 21 1 0 2.201859 -0.002075 1.498041 22 1 0 0.505552 -1.342971 -1.793059 23 8 0 1.815639 -1.148052 -0.186681 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100875 1.0126471 0.9485856 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 650.5192491479 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: "H:\Desktop\labs\year_3\Comp_TS\exercise\exercise 2\exo_TS_b3lyp_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001067 0.000007 0.000250 Ang= -0.13 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668835 A.U. after 8 cycles NFock= 8 Conv=0.46D-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 -0.000039914 -0.000014950 0.000011627 2 6 0.000038562 -0.000000421 0.000010082 3 6 -0.000045477 0.000014048 -0.000013247 4 6 0.000061205 -0.000013243 -0.000011855 5 6 -0.000004237 0.000002866 0.000026953 6 6 -0.000001269 0.000005113 -0.000007622 7 1 0.000011046 -0.000002179 -0.000008551 8 1 0.000002075 0.000000780 -0.000002631 9 1 -0.000001460 0.000002026 0.000001360 10 1 -0.000017568 -0.000003148 0.000007789 11 1 0.000004736 0.000002069 0.000000348 12 1 0.000014174 0.000003431 -0.000007264 13 1 -0.000000198 -0.000001414 -0.000020305 14 1 0.000000771 -0.000000025 0.000002117 15 6 0.000069748 0.000011233 -0.000018758 16 8 -0.000009818 -0.000015680 0.000011648 17 6 -0.000016709 0.000005643 -0.000010272 18 6 -0.000079000 -0.000022581 0.000030205 19 1 -0.000015514 -0.000000722 0.000012960 20 1 0.000000020 0.000005584 -0.000000567 21 1 -0.000010957 0.000000323 0.000005522 22 1 0.000019309 -0.000000340 -0.000017933 23 8 0.000020478 0.000021587 -0.000001609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079000 RMS 0.000020240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031330 RMS 0.000005767 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 0.00081 0.00119 0.00219 0.00469 Eigenvalues --- 0.00519 0.01369 0.01408 0.01470 0.01492 Eigenvalues --- 0.01791 0.01986 0.02298 0.02351 0.02523 Eigenvalues --- 0.02900 0.03113 0.03311 0.03333 0.03730 Eigenvalues --- 0.04110 0.04285 0.04726 0.04993 0.05274 Eigenvalues --- 0.05288 0.05447 0.05458 0.06146 0.06462 Eigenvalues --- 0.08226 0.08330 0.08878 0.09344 0.11186 Eigenvalues --- 0.11771 0.12153 0.12717 0.15483 0.16203 Eigenvalues --- 0.16907 0.18905 0.23033 0.23910 0.25525 Eigenvalues --- 0.26021 0.27569 0.28225 0.29803 0.30385 Eigenvalues --- 0.30980 0.32066 0.33292 0.33989 0.35163 Eigenvalues --- 0.35184 0.36042 0.36145 0.38805 0.38924 Eigenvalues --- 0.40723 0.40980 0.43198 Eigenvectors required to have negative eigenvalues: R4 R11 D79 D83 D98 1 0.56499 0.56488 -0.17154 0.17134 0.14996 D74 R20 D76 D81 D29 1 -0.14983 -0.13129 -0.11579 0.11526 -0.10628 RFO step: Lambda0=3.288533560D-09 Lambda=-3.27126298D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00064645 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62050 -0.00002 0.00000 -0.00019 -0.00019 2.62031 R2 2.86328 -0.00001 0.00000 -0.00012 -0.00012 2.86316 R3 2.05805 0.00000 0.00000 -0.00001 -0.00001 2.05805 R4 4.37303 0.00000 0.00000 0.00304 0.00304 4.37607 R5 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R6 2.05657 0.00000 0.00000 0.00002 0.00002 2.05659 R7 2.62013 0.00003 0.00000 0.00016 0.00016 2.62030 R8 2.05660 0.00000 0.00000 -0.00002 -0.00002 2.05659 R9 2.86302 0.00001 0.00000 0.00014 0.00014 2.86317 R10 2.05803 0.00000 0.00000 0.00001 0.00001 2.05804 R11 4.37844 -0.00001 0.00000 -0.00276 -0.00276 4.37568 R12 2.94452 0.00000 0.00000 0.00001 0.00001 2.94453 R13 2.07663 0.00000 0.00000 -0.00003 -0.00003 2.07660 R14 2.07032 0.00000 0.00000 -0.00003 -0.00003 2.07029 R15 2.07025 0.00000 0.00000 0.00003 0.00003 2.07028 R16 2.07658 0.00000 0.00000 0.00002 0.00002 2.07659 R17 4.44535 -0.00001 0.00000 -0.00456 -0.00456 4.44079 R18 4.44550 0.00000 0.00000 -0.00424 -0.00424 4.44125 R19 2.63251 -0.00001 0.00000 -0.00031 -0.00031 2.63220 R20 2.62523 0.00000 0.00000 0.00002 0.00002 2.62525 R21 2.03582 -0.00001 0.00000 -0.00007 -0.00007 2.03575 R22 2.69176 -0.00002 0.00000 0.00004 0.00004 2.69180 R23 2.07495 0.00000 0.00000 -0.00004 -0.00004 2.07491 R24 2.07614 0.00000 0.00000 0.00004 0.00004 2.07618 R25 2.69195 -0.00001 0.00000 -0.00017 -0.00017 2.69178 R26 2.03567 0.00001 0.00000 0.00007 0.00007 2.03574 R27 2.63189 0.00000 0.00000 0.00030 0.00030 2.63220 A1 2.09844 0.00001 0.00000 0.00036 0.00036 2.09881 A2 2.08072 0.00000 0.00000 0.00009 0.00009 2.08081 A3 1.72787 0.00000 0.00000 -0.00054 -0.00054 1.72733 A4 2.01630 0.00000 0.00000 0.00013 0.00013 2.01643 A5 1.63646 0.00000 0.00000 -0.00080 -0.00080 1.63566 A6 1.73928 -0.00001 0.00000 0.00005 0.00005 1.73932 A7 2.06719 0.00001 0.00000 0.00022 0.00022 2.06742 A8 2.09948 -0.00001 0.00000 -0.00010 -0.00010 2.09938 A9 2.09057 -0.00001 0.00000 -0.00003 -0.00003 2.09054 A10 2.06761 -0.00001 0.00000 -0.00020 -0.00020 2.06740 A11 2.09051 0.00001 0.00000 0.00003 0.00003 2.09054 A12 2.09930 0.00001 0.00000 0.00009 0.00009 2.09939 A13 2.09900 0.00000 0.00000 -0.00026 -0.00026 2.09873 A14 2.08095 0.00000 0.00000 -0.00012 -0.00012 2.08083 A15 1.72677 0.00000 0.00000 0.00062 0.00062 1.72739 A16 2.01657 0.00000 0.00000 -0.00015 -0.00015 2.01642 A17 1.63535 0.00000 0.00000 0.00050 0.00050 1.63585 A18 1.73913 0.00001 0.00000 0.00008 0.00008 1.73921 A19 1.96749 0.00000 0.00000 0.00004 0.00004 1.96753 A20 1.87949 0.00000 0.00000 -0.00006 -0.00006 1.87943 A21 1.91116 0.00000 0.00000 -0.00012 -0.00012 1.91103 A22 1.90725 0.00000 0.00000 0.00003 0.00003 1.90728 A23 1.94890 0.00000 0.00000 0.00001 0.00001 1.94891 A24 1.84417 0.00000 0.00000 0.00011 0.00011 1.84428 A25 1.96755 0.00000 0.00000 -0.00004 -0.00004 1.96751 A26 1.91111 0.00000 0.00000 -0.00015 -0.00015 1.91096 A27 1.87932 0.00000 0.00000 0.00018 0.00018 1.87951 A28 1.94888 0.00000 0.00000 0.00005 0.00005 1.94893 A29 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90729 A30 1.84431 0.00000 0.00000 -0.00004 -0.00004 1.84427 A31 2.15592 0.00000 0.00000 -0.00010 -0.00010 2.15582 A32 2.15610 0.00000 0.00000 -0.00052 -0.00052 2.15558 A33 1.86572 0.00000 0.00000 -0.00016 -0.00016 1.86556 A34 1.86493 -0.00001 0.00000 -0.00065 -0.00065 1.86428 A35 1.54502 0.00000 0.00000 -0.00087 -0.00087 1.54415 A36 1.90200 0.00001 0.00000 0.00027 0.00027 1.90227 A37 1.99424 0.00000 0.00000 0.00029 0.00029 1.99453 A38 2.21804 0.00000 0.00000 0.00051 0.00050 2.21855 A39 1.86557 0.00000 0.00000 -0.00012 -0.00012 1.86545 A40 1.91623 0.00000 0.00000 -0.00008 -0.00008 1.91615 A41 1.91798 0.00000 0.00000 -0.00009 -0.00009 1.91789 A42 1.87436 0.00000 0.00000 -0.00005 -0.00005 1.87432 A43 1.92088 0.00000 0.00000 0.00004 0.00004 1.92092 A44 1.91608 0.00000 0.00000 0.00007 0.00008 1.91615 A45 1.91779 0.00000 0.00000 0.00010 0.00010 1.91789 A46 1.86368 0.00001 0.00000 0.00064 0.00064 1.86432 A47 1.54315 0.00001 0.00000 0.00104 0.00104 1.54419 A48 1.86537 0.00001 0.00000 0.00015 0.00015 1.86551 A49 2.21898 0.00000 0.00000 -0.00047 -0.00047 2.21851 A50 1.90263 -0.00001 0.00000 -0.00035 -0.00035 1.90229 A51 1.99485 0.00000 0.00000 -0.00033 -0.00033 1.99452 A52 1.05437 0.00000 0.00000 0.00119 0.00119 1.05556 A53 1.82319 0.00000 0.00000 0.00067 0.00067 1.82385 A54 1.82301 0.00000 0.00000 0.00100 0.00100 1.82401 A55 1.86545 0.00000 0.00000 -0.00001 -0.00001 1.86544 D1 -0.60189 0.00000 0.00000 0.00102 0.00102 -0.60088 D2 2.78292 0.00000 0.00000 0.00057 0.00057 2.78349 D3 2.99673 0.00000 0.00000 -0.00043 -0.00043 2.99631 D4 0.09836 0.00000 0.00000 -0.00087 -0.00087 0.09749 D5 1.13891 0.00001 0.00000 -0.00017 -0.00017 1.13874 D6 -1.75946 0.00000 0.00000 -0.00061 -0.00061 -1.76008 D7 0.57039 0.00000 0.00000 -0.00139 -0.00139 0.56900 D8 2.75126 0.00000 0.00000 -0.00146 -0.00146 2.74980 D9 -1.53473 0.00000 0.00000 -0.00148 -0.00148 -1.53621 D10 -3.01216 0.00001 0.00000 -0.00001 -0.00001 -3.01217 D11 -0.83129 0.00001 0.00000 -0.00008 -0.00008 -0.83137 D12 1.16591 0.00000 0.00000 -0.00010 -0.00010 1.16581 D13 -1.22198 0.00000 0.00000 -0.00034 -0.00034 -1.22232 D14 0.95889 0.00000 0.00000 -0.00041 -0.00041 0.95848 D15 2.95608 0.00000 0.00000 -0.00043 -0.00043 2.95565 D16 -3.02098 0.00000 0.00000 0.00025 0.00025 -3.02073 D17 -0.98663 0.00000 0.00000 0.00016 0.00016 -0.98647 D18 1.25603 0.00000 0.00000 0.00024 0.00024 1.25628 D19 -0.90181 0.00000 0.00000 0.00035 0.00035 -0.90147 D20 1.13253 0.00001 0.00000 0.00026 0.00026 1.13279 D21 -2.90799 0.00000 0.00000 0.00034 0.00034 -2.90765 D22 1.13489 0.00000 0.00000 0.00031 0.00031 1.13520 D23 -3.11395 0.00000 0.00000 0.00022 0.00022 -3.11373 D24 -0.87129 0.00000 0.00000 0.00030 0.00030 -0.87098 D25 0.00079 -0.00001 0.00000 -0.00077 -0.00077 0.00002 D26 -2.89961 0.00000 0.00000 -0.00043 -0.00043 -2.90004 D27 2.90044 0.00000 0.00000 -0.00034 -0.00034 2.90010 D28 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D29 0.60019 0.00000 0.00000 0.00079 0.00079 0.60098 D30 -2.99578 0.00000 0.00000 -0.00057 -0.00057 -2.99635 D31 -1.13875 0.00001 0.00000 -0.00013 -0.00013 -1.13888 D32 -2.78384 0.00000 0.00000 0.00043 0.00043 -2.78341 D33 -0.09662 -0.00001 0.00000 -0.00093 -0.00093 -0.09755 D34 1.76040 0.00000 0.00000 -0.00048 -0.00048 1.75992 D35 -0.56825 0.00000 0.00000 -0.00117 -0.00117 -0.56942 D36 1.53688 0.00000 0.00000 -0.00115 -0.00115 1.53574 D37 -2.74915 0.00000 0.00000 -0.00112 -0.00112 -2.75026 D38 3.01175 0.00001 0.00000 0.00014 0.00013 3.01189 D39 -1.16630 0.00001 0.00000 0.00016 0.00016 -1.16614 D40 0.83086 0.00001 0.00000 0.00019 0.00019 0.83104 D41 1.22226 0.00000 0.00000 -0.00018 -0.00018 1.22207 D42 -2.95579 0.00000 0.00000 -0.00016 -0.00016 -2.95595 D43 -0.95864 0.00000 0.00000 -0.00013 -0.00013 -0.95877 D44 0.98643 0.00000 0.00000 0.00010 0.00010 0.98654 D45 -1.25629 0.00000 0.00000 0.00009 0.00009 -1.25619 D46 3.02073 -0.00001 0.00000 0.00009 0.00009 3.02081 D47 -1.13286 0.00001 0.00000 0.00015 0.00015 -1.13270 D48 2.90761 0.00000 0.00000 0.00014 0.00014 2.90775 D49 0.90144 0.00000 0.00000 0.00014 0.00014 0.90157 D50 3.11362 0.00000 0.00000 0.00019 0.00019 3.11380 D51 0.87090 0.00000 0.00000 0.00017 0.00017 0.87107 D52 -1.13527 -0.00001 0.00000 0.00017 0.00017 -1.13510 D53 -0.00112 0.00000 0.00000 0.00138 0.00138 0.00027 D54 -2.16124 0.00000 0.00000 0.00157 0.00157 -2.15968 D55 2.08791 0.00000 0.00000 0.00159 0.00159 2.08950 D56 -2.09028 0.00000 0.00000 0.00141 0.00141 -2.08887 D57 2.03278 0.00000 0.00000 0.00159 0.00159 2.03437 D58 -0.00126 0.00000 0.00000 0.00161 0.00161 0.00036 D59 2.15904 0.00000 0.00000 0.00126 0.00126 2.16030 D60 -0.00108 0.00000 0.00000 0.00144 0.00144 0.00036 D61 -2.03511 0.00000 0.00000 0.00146 0.00146 -2.03365 D62 1.77129 0.00000 0.00000 -0.00018 -0.00018 1.77111 D63 -0.42033 0.00001 0.00000 -0.00015 -0.00015 -0.42048 D64 -2.49213 0.00000 0.00000 -0.00025 -0.00025 -2.49239 D65 -1.76961 0.00000 0.00000 -0.00190 -0.00190 -1.77151 D66 0.42203 0.00000 0.00000 -0.00202 -0.00202 0.42001 D67 2.49396 0.00000 0.00000 -0.00202 -0.00202 2.49194 D68 -0.45559 0.00000 0.00000 0.00133 0.00133 -0.45426 D69 1.26570 0.00000 0.00000 0.00234 0.00234 1.26804 D70 0.45483 0.00000 0.00000 -0.00038 -0.00038 0.45445 D71 -1.26675 0.00000 0.00000 -0.00083 -0.00083 -1.26758 D72 1.91092 0.00000 0.00000 -0.00092 -0.00092 1.91000 D73 -0.09869 0.00001 0.00000 -0.00021 -0.00021 -0.09890 D74 -2.69389 0.00000 0.00000 -0.00190 -0.00190 -2.69579 D75 0.00005 0.00000 0.00000 -0.00007 -0.00007 -0.00002 D76 1.76420 0.00001 0.00000 0.00164 0.00164 1.76585 D77 -2.00933 -0.00001 0.00000 -0.00040 -0.00040 -2.00972 D78 2.01017 -0.00001 0.00000 -0.00046 -0.00046 2.00971 D79 -2.50886 0.00001 0.00000 0.00125 0.00125 -2.50761 D80 0.00080 -0.00001 0.00000 -0.00079 -0.00079 0.00001 D81 -1.76722 0.00001 0.00000 0.00140 0.00140 -1.76582 D82 -0.00306 0.00002 0.00000 0.00311 0.00311 0.00005 D83 2.50659 0.00000 0.00000 0.00107 0.00107 2.50766 D84 2.23974 0.00000 0.00000 0.00113 0.00113 2.24087 D85 -1.92832 0.00000 0.00000 0.00107 0.00107 -1.92725 D86 0.15723 0.00000 0.00000 0.00111 0.00111 0.15834 D87 0.48306 0.00000 0.00000 -0.00075 -0.00075 0.48231 D88 1.57571 0.00000 0.00000 0.00075 0.00075 1.57646 D89 2.59539 -0.00001 0.00000 -0.00088 -0.00088 2.59451 D90 -2.59514 0.00000 0.00000 0.00062 0.00062 -2.59452 D91 -1.57577 -0.00001 0.00000 -0.00069 -0.00069 -1.57647 D92 -0.48312 0.00000 0.00000 0.00081 0.00081 -0.48232 D93 -0.15674 0.00000 0.00000 -0.00159 -0.00159 -0.15834 D94 -2.23935 0.00000 0.00000 -0.00151 -0.00151 -2.24086 D95 1.92893 0.00000 0.00000 -0.00167 -0.00167 1.92726 D96 -1.91087 0.00000 0.00000 0.00083 0.00083 -1.91004 D97 0.09742 0.00001 0.00000 0.00147 0.00147 0.09889 D98 2.69606 -0.00001 0.00000 -0.00033 -0.00033 2.69573 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.003933 0.001800 NO RMS Displacement 0.000646 0.001200 YES Predicted change in Energy=-1.619171D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.175945 1.364697 0.116981 2 6 0 -2.118328 0.704476 -0.656776 3 6 0 -2.118481 -0.703279 -0.657390 4 6 0 -1.176253 -1.364359 0.115813 5 6 0 -0.729525 -0.779527 1.440200 6 6 0 -0.729147 0.778650 1.440804 7 1 0 -1.073561 2.444896 0.023369 8 1 0 -2.683865 1.245380 -1.413072 9 1 0 -2.684110 -1.243400 -1.414178 10 1 0 -1.074102 -2.444502 0.021316 11 1 0 -1.419146 -1.142475 2.214954 12 1 0 0.253934 1.182769 1.706248 13 1 0 0.253273 -1.184311 1.705688 14 1 0 -1.418311 1.141343 2.216083 15 6 0 0.739973 0.694872 -0.997979 16 8 0 1.823388 1.147661 -0.248741 17 6 0 2.431435 -0.000619 0.335004 18 6 0 0.739706 -0.694349 -0.998536 19 1 0 0.460178 1.345268 -1.809898 20 1 0 3.508210 -0.000744 0.120172 21 1 0 2.263786 -0.001023 1.420807 22 1 0 0.459694 -1.343956 -1.811010 23 8 0 1.822937 -1.148180 -0.249658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386607 0.000000 3 C 2.400948 1.407755 0.000000 4 C 2.729056 2.400932 1.386601 0.000000 5 C 2.558885 2.920333 2.516922 1.515122 0.000000 6 C 1.515120 2.516977 2.920408 2.558905 1.558177 7 H 1.089071 2.140840 3.386191 3.811760 3.538739 8 H 2.151540 1.088299 2.165176 3.379515 4.007600 9 H 3.379524 2.165176 1.088299 2.151543 3.490423 10 H 3.811761 3.386189 2.140847 1.089070 2.214522 11 H 3.278193 3.485243 2.988699 2.124765 1.098888 12 H 2.145558 3.382348 3.843477 3.326076 2.211013 13 H 3.326273 3.843597 3.382417 2.145615 1.095548 14 H 2.124819 2.989012 3.485644 3.278455 2.183154 15 C 2.315717 2.878610 3.200248 3.025374 3.205931 16 O 3.029333 3.987485 4.373935 3.929503 3.617173 17 C 3.863264 4.709685 4.709598 3.863062 3.437997 18 C 3.025520 3.200292 2.878489 2.315510 2.848390 19 H 2.527872 2.896377 3.489169 3.705179 4.061192 20 H 4.879113 5.723540 5.723444 4.878899 4.506370 21 H 3.923888 4.900714 4.900646 3.923718 3.092952 22 H 3.705302 3.489201 2.896255 2.527723 3.507589 23 O 3.929665 4.373974 3.987350 3.029099 3.083275 6 7 8 9 10 6 C 0.000000 7 H 2.214525 0.000000 8 H 3.490469 2.468862 0.000000 9 H 4.007679 4.273632 2.488780 0.000000 10 H 3.538736 4.889398 4.273644 2.468889 0.000000 11 H 2.183147 4.218022 4.523709 3.844596 2.574176 12 H 1.095545 2.487427 4.285411 4.924983 4.214234 13 H 2.211002 4.214478 4.925124 4.285472 2.487391 14 H 1.098886 2.574121 3.844895 4.524162 4.218266 15 C 2.848332 2.719309 3.492568 3.956572 3.766364 16 O 3.083207 3.185777 4.656238 5.233828 4.622988 17 C 3.437925 4.285167 5.547484 5.547337 4.284828 18 C 3.205875 3.766575 3.956670 3.492382 2.719013 19 H 3.507508 2.631046 3.170561 4.091985 4.479924 20 H 4.506297 5.194531 6.499651 6.499480 5.194161 21 H 3.092884 4.367292 5.836407 5.836293 4.366997 22 H 4.061169 4.480091 4.092063 3.170345 2.630807 23 O 3.617108 4.623250 5.233921 4.656033 3.185390 11 12 13 14 15 11 H 0.000000 12 H 2.909423 0.000000 13 H 1.748739 2.367080 0.000000 14 H 2.283818 1.748729 2.909186 0.000000 15 C 4.284925 2.790542 3.328366 3.897143 0.000000 16 O 4.672103 2.507270 3.423908 4.072347 1.392898 17 C 4.434527 2.832354 2.832718 4.434307 2.263094 18 C 3.897176 3.327973 2.790968 4.284925 1.389221 19 H 5.091185 3.525936 4.336003 4.447339 1.077271 20 H 5.474532 3.808760 3.809108 5.474286 3.065498 21 H 3.936696 2.349967 2.350211 3.936407 2.942244 22 H 4.447361 4.335641 3.526366 5.091276 2.212780 23 O 4.072524 3.423546 2.507694 4.671989 2.264870 16 17 18 19 20 16 O 0.000000 17 C 1.424439 0.000000 18 C 2.264854 2.263081 0.000000 19 H 2.081971 3.209029 2.212800 0.000000 20 H 2.072090 1.097997 3.065486 3.850638 0.000000 21 H 2.073841 1.098670 2.942234 3.937379 1.800067 22 H 3.241683 3.209002 1.077270 2.689225 3.850602 23 O 2.295842 1.424429 1.392899 3.241719 2.072083 21 22 23 21 H 0.000000 22 H 3.937367 0.000000 23 O 2.073831 2.081965 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 -1.194144 1.364536 0.078122 2 6 0 -2.109705 0.703729 -0.726715 3 6 0 -2.109577 -0.704025 -0.726604 4 6 0 -1.193910 -1.364520 0.078358 5 6 0 -0.792325 -0.778920 1.416789 6 6 0 -0.792255 0.779257 1.416599 7 1 0 -1.088853 2.444708 -0.012535 8 1 0 -2.649446 1.244133 -1.501980 9 1 0 -2.649195 -1.244647 -1.501805 10 1 0 -1.088423 -2.444690 -0.012072 11 1 0 -1.507682 -1.141611 2.167971 12 1 0 0.181214 1.183710 1.714921 13 1 0 0.181008 -1.183370 1.715565 14 1 0 -1.507306 1.142207 2.167944 15 6 0 0.758501 0.694527 -0.971073 16 8 0 1.815880 1.147919 -0.185865 17 6 0 2.404053 0.000060 0.418700 18 6 0 0.758509 -0.694694 -0.970918 19 1 0 0.506199 1.344452 -1.792324 20 1 0 3.487476 0.000042 0.240399 21 1 0 2.199786 0.000177 1.498214 22 1 0 0.506247 -1.344773 -1.792059 23 8 0 1.815882 -1.147923 -0.185608 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100593 1.0127518 0.9486921 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 650.5347225021 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: "H:\Desktop\labs\year_3\Comp_TS\exercise\exercise 2\exo_TS_b3lyp_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000575 -0.000037 -0.000133 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668995 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003091 -0.000004375 -0.000001747 2 6 0.000004035 0.000001708 0.000005233 3 6 -0.000004052 0.000000625 -0.000001641 4 6 0.000004828 -0.000000230 0.000000675 5 6 -0.000000596 -0.000000012 0.000004185 6 6 0.000000118 0.000001325 -0.000001231 7 1 0.000001374 -0.000000330 -0.000001735 8 1 0.000000853 -0.000000093 -0.000000782 9 1 0.000000606 0.000000348 -0.000000300 10 1 -0.000001502 -0.000000172 -0.000001352 11 1 0.000001434 -0.000000309 0.000001329 12 1 0.000000416 0.000000943 0.000002692 13 1 -0.000000656 -0.000001132 -0.000002308 14 1 -0.000001294 0.000000575 -0.000000231 15 6 0.000002373 0.000002140 -0.000001852 16 8 0.000001316 0.000002917 0.000002277 17 6 0.000002315 0.000001413 -0.000000497 18 6 -0.000008903 -0.000003540 0.000000966 19 1 -0.000001330 -0.000000687 0.000000928 20 1 -0.000000383 0.000000619 -0.000000208 21 1 0.000000165 0.000000547 -0.000001952 22 1 -0.000000492 -0.000000713 -0.000000795 23 8 0.000002467 -0.000001569 -0.000001655 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008903 RMS 0.000002170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004882 RMS 0.000000891 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 --- -0.03854 0.00092 0.00101 0.00219 0.00476 Eigenvalues --- 0.00513 0.01369 0.01410 0.01474 0.01492 Eigenvalues --- 0.01786 0.01986 0.02298 0.02350 0.02524 Eigenvalues --- 0.02899 0.03113 0.03309 0.03333 0.03730 Eigenvalues --- 0.04110 0.04285 0.04726 0.04988 0.05274 Eigenvalues --- 0.05289 0.05447 0.05455 0.06142 0.06462 Eigenvalues --- 0.08225 0.08330 0.08880 0.09351 0.11186 Eigenvalues --- 0.11771 0.12154 0.12717 0.15483 0.16207 Eigenvalues --- 0.16907 0.18915 0.23059 0.23910 0.25525 Eigenvalues --- 0.26021 0.27573 0.28224 0.29803 0.30385 Eigenvalues --- 0.30980 0.32067 0.33296 0.33997 0.35163 Eigenvalues --- 0.35185 0.36042 0.36146 0.38805 0.38924 Eigenvalues --- 0.40726 0.40984 0.43197 Eigenvectors required to have negative eigenvalues: R4 R11 D83 D79 D74 1 0.56535 0.56490 0.17122 -0.17094 -0.14971 D98 R20 D81 D76 D1 1 0.14945 -0.13089 0.11623 -0.11585 0.10658 RFO step: Lambda0=9.709839183D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009872 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 2.62031 0.00000 0.00000 -0.00001 -0.00001 2.62029 R2 2.86316 0.00000 0.00000 0.00000 0.00000 2.86317 R3 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R4 4.37607 0.00000 0.00000 -0.00017 -0.00017 4.37590 R5 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R6 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R7 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R8 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R9 2.86317 0.00000 0.00000 0.00000 0.00000 2.86316 R10 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R11 4.37568 0.00000 0.00000 0.00020 0.00020 4.37588 R12 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R13 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R14 2.07029 0.00000 0.00000 0.00000 0.00000 2.07028 R15 2.07028 0.00000 0.00000 0.00000 0.00000 2.07029 R16 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R17 4.44079 0.00000 0.00000 0.00047 0.00047 4.44126 R18 4.44125 0.00000 0.00000 -0.00014 -0.00014 4.44112 R19 2.63220 0.00000 0.00000 0.00001 0.00001 2.63221 R20 2.62525 0.00000 0.00000 0.00000 0.00000 2.62525 R21 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R22 2.69180 0.00000 0.00000 -0.00001 -0.00001 2.69179 R23 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 R24 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 R25 2.69178 0.00000 0.00000 0.00002 0.00002 2.69180 R26 2.03574 0.00000 0.00000 0.00000 0.00000 2.03575 R27 2.63220 0.00000 0.00000 0.00000 0.00000 2.63220 A1 2.09881 0.00000 0.00000 -0.00004 -0.00004 2.09877 A2 2.08081 0.00000 0.00000 0.00001 0.00001 2.08082 A3 1.72733 0.00000 0.00000 0.00002 0.00002 1.72735 A4 2.01643 0.00000 0.00000 0.00000 0.00000 2.01643 A5 1.63566 0.00000 0.00000 0.00012 0.00012 1.63578 A6 1.73932 0.00000 0.00000 -0.00008 -0.00008 1.73925 A7 2.06742 0.00000 0.00000 -0.00001 -0.00001 2.06741 A8 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A9 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A10 2.06740 0.00000 0.00000 0.00001 0.00001 2.06741 A11 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A12 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A13 2.09873 0.00000 0.00000 0.00005 0.00005 2.09878 A14 2.08083 0.00000 0.00000 -0.00002 -0.00002 2.08081 A15 1.72739 0.00000 0.00000 -0.00005 -0.00005 1.72734 A16 2.01642 0.00000 0.00000 0.00002 0.00002 2.01644 A17 1.63585 0.00000 0.00000 -0.00008 -0.00008 1.63577 A18 1.73921 0.00000 0.00000 0.00003 0.00003 1.73924 A19 1.96753 0.00000 0.00000 -0.00002 -0.00002 1.96751 A20 1.87943 0.00000 0.00000 0.00005 0.00005 1.87948 A21 1.91103 0.00000 0.00000 -0.00004 -0.00004 1.91099 A22 1.90728 0.00000 0.00000 0.00001 0.00001 1.90728 A23 1.94891 0.00000 0.00000 0.00001 0.00001 1.94893 A24 1.84428 0.00000 0.00000 -0.00001 -0.00001 1.84427 A25 1.96751 0.00000 0.00000 0.00001 0.00001 1.96752 A26 1.91096 0.00000 0.00000 0.00004 0.00004 1.91100 A27 1.87951 0.00000 0.00000 -0.00005 -0.00005 1.87946 A28 1.94893 0.00000 0.00000 -0.00001 -0.00001 1.94892 A29 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A30 1.84427 0.00000 0.00000 0.00001 0.00001 1.84428 A31 2.15582 0.00000 0.00000 -0.00016 -0.00016 2.15566 A32 2.15558 0.00000 0.00000 0.00014 0.00014 2.15572 A33 1.86556 0.00000 0.00000 0.00000 0.00000 1.86556 A34 1.86428 0.00000 0.00000 0.00001 0.00001 1.86429 A35 1.54415 0.00000 0.00000 -0.00001 -0.00001 1.54415 A36 1.90227 0.00000 0.00000 0.00001 0.00001 1.90228 A37 1.99453 0.00000 0.00000 0.00000 0.00000 1.99452 A38 2.21855 0.00000 0.00000 -0.00002 -0.00002 2.21853 A39 1.86545 0.00000 0.00000 -0.00001 -0.00001 1.86544 A40 1.91615 0.00000 0.00000 0.00001 0.00001 1.91615 A41 1.91789 0.00000 0.00000 -0.00001 -0.00001 1.91788 A42 1.87432 0.00000 0.00000 0.00000 0.00000 1.87432 A43 1.92092 0.00000 0.00000 0.00000 0.00000 1.92092 A44 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A45 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A46 1.86432 0.00000 0.00000 -0.00002 -0.00002 1.86430 A47 1.54419 0.00000 0.00000 -0.00005 -0.00005 1.54414 A48 1.86551 0.00000 0.00000 0.00005 0.00005 1.86557 A49 2.21851 0.00000 0.00000 0.00003 0.00003 2.21854 A50 1.90229 0.00000 0.00000 -0.00001 -0.00001 1.90228 A51 1.99452 0.00000 0.00000 0.00000 0.00000 1.99452 A52 1.05556 0.00000 0.00000 -0.00004 -0.00004 1.05552 A53 1.82385 0.00000 0.00000 0.00010 0.00010 1.82396 A54 1.82401 0.00000 0.00000 -0.00006 -0.00006 1.82395 A55 1.86544 0.00000 0.00000 0.00000 0.00000 1.86545 D1 -0.60088 0.00000 0.00000 -0.00006 -0.00006 -0.60094 D2 2.78349 0.00000 0.00000 -0.00001 -0.00001 2.78348 D3 2.99631 0.00000 0.00000 0.00000 0.00000 2.99630 D4 0.09749 0.00000 0.00000 0.00005 0.00005 0.09754 D5 1.13874 0.00000 0.00000 0.00008 0.00008 1.13882 D6 -1.76008 0.00000 0.00000 0.00013 0.00013 -1.75994 D7 0.56900 0.00000 0.00000 0.00023 0.00023 0.56924 D8 2.74980 0.00000 0.00000 0.00026 0.00026 2.75007 D9 -1.53621 0.00000 0.00000 0.00027 0.00027 -1.53594 D10 -3.01217 0.00000 0.00000 0.00018 0.00018 -3.01199 D11 -0.83137 0.00000 0.00000 0.00021 0.00021 -0.83116 D12 1.16581 0.00000 0.00000 0.00021 0.00021 1.16602 D13 -1.22232 0.00000 0.00000 0.00015 0.00015 -1.22217 D14 0.95848 0.00000 0.00000 0.00018 0.00018 0.95866 D15 2.95565 0.00000 0.00000 0.00019 0.00019 2.95584 D16 -3.02073 0.00000 0.00000 -0.00006 -0.00006 -3.02079 D17 -0.98647 0.00000 0.00000 -0.00004 -0.00004 -0.98651 D18 1.25628 0.00000 0.00000 -0.00005 -0.00005 1.25623 D19 -0.90147 0.00000 0.00000 -0.00007 -0.00007 -0.90154 D20 1.13279 0.00000 0.00000 -0.00005 -0.00005 1.13275 D21 -2.90765 0.00000 0.00000 -0.00006 -0.00006 -2.90771 D22 1.13520 0.00000 0.00000 -0.00005 -0.00005 1.13515 D23 -3.11373 0.00000 0.00000 -0.00003 -0.00003 -3.11376 D24 -0.87098 0.00000 0.00000 -0.00004 -0.00004 -0.87103 D25 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D26 -2.90004 0.00000 0.00000 0.00002 0.00002 -2.90002 D27 2.90010 0.00000 0.00000 -0.00007 -0.00007 2.90003 D28 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00000 D29 0.60098 0.00000 0.00000 -0.00006 -0.00006 0.60092 D30 -2.99635 0.00000 0.00000 0.00005 0.00005 -2.99630 D31 -1.13888 0.00000 0.00000 0.00005 0.00005 -1.13883 D32 -2.78341 0.00000 0.00000 -0.00009 -0.00009 -2.78350 D33 -0.09755 0.00000 0.00000 0.00002 0.00002 -0.09753 D34 1.75992 0.00000 0.00000 0.00002 0.00002 1.75993 D35 -0.56942 0.00000 0.00000 0.00023 0.00023 -0.56919 D36 1.53574 0.00000 0.00000 0.00026 0.00026 1.53600 D37 -2.75026 0.00000 0.00000 0.00026 0.00026 -2.75001 D38 3.01189 0.00000 0.00000 0.00014 0.00014 3.01202 D39 -1.16614 0.00000 0.00000 0.00017 0.00017 -1.16597 D40 0.83104 0.00000 0.00000 0.00016 0.00016 0.83120 D41 1.22207 0.00000 0.00000 0.00014 0.00014 1.22221 D42 -2.95595 0.00000 0.00000 0.00017 0.00017 -2.95578 D43 -0.95877 0.00000 0.00000 0.00016 0.00016 -0.95861 D44 0.98654 0.00000 0.00000 -0.00002 -0.00002 0.98652 D45 -1.25619 0.00000 0.00000 -0.00002 -0.00002 -1.25622 D46 3.02081 0.00000 0.00000 -0.00001 -0.00001 3.02080 D47 -1.13270 0.00000 0.00000 -0.00004 -0.00004 -1.13274 D48 2.90775 0.00000 0.00000 -0.00004 -0.00004 2.90771 D49 0.90157 0.00000 0.00000 -0.00004 -0.00004 0.90154 D50 3.11380 0.00000 0.00000 -0.00005 -0.00005 3.11376 D51 0.87107 0.00000 0.00000 -0.00005 -0.00005 0.87102 D52 -1.13510 0.00000 0.00000 -0.00004 -0.00004 -1.13514 D53 0.00027 0.00000 0.00000 -0.00029 -0.00029 -0.00003 D54 -2.15968 0.00000 0.00000 -0.00036 -0.00036 -2.16003 D55 2.08950 0.00000 0.00000 -0.00036 -0.00036 2.08914 D56 -2.08887 0.00000 0.00000 -0.00035 -0.00035 -2.08922 D57 2.03437 0.00000 0.00000 -0.00041 -0.00041 2.03396 D58 0.00036 0.00000 0.00000 -0.00041 -0.00041 -0.00006 D59 2.16030 0.00000 0.00000 -0.00035 -0.00035 2.15995 D60 0.00036 0.00000 0.00000 -0.00041 -0.00041 -0.00005 D61 -2.03365 0.00000 0.00000 -0.00041 -0.00041 -2.03406 D62 1.77111 0.00000 0.00000 0.00015 0.00015 1.77126 D63 -0.42048 0.00000 0.00000 0.00020 0.00020 -0.42028 D64 -2.49239 0.00000 0.00000 0.00019 0.00019 -2.49220 D65 -1.77151 0.00000 0.00000 0.00028 0.00028 -1.77123 D66 0.42001 0.00000 0.00000 0.00032 0.00032 0.42033 D67 2.49194 0.00000 0.00000 0.00031 0.00031 2.49225 D68 -0.45426 0.00000 0.00000 -0.00017 -0.00017 -0.45443 D69 1.26804 0.00000 0.00000 -0.00030 -0.00030 1.26774 D70 0.45445 0.00000 0.00000 -0.00005 -0.00005 0.45441 D71 -1.26758 0.00000 0.00000 -0.00019 -0.00019 -1.26778 D72 1.91000 0.00000 0.00000 0.00003 0.00003 1.91004 D73 -0.09890 0.00000 0.00000 0.00001 0.00001 -0.09889 D74 -2.69579 0.00000 0.00000 0.00003 0.00003 -2.69576 D75 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D76 1.76585 0.00000 0.00000 -0.00006 -0.00006 1.76579 D77 -2.00972 0.00000 0.00000 -0.00004 -0.00004 -2.00976 D78 2.00971 0.00000 0.00000 0.00002 0.00002 2.00973 D79 -2.50761 0.00000 0.00000 -0.00005 -0.00005 -2.50766 D80 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D81 -1.76582 0.00000 0.00000 0.00002 0.00002 -1.76580 D82 0.00005 0.00000 0.00000 -0.00006 -0.00006 -0.00001 D83 2.50766 0.00000 0.00000 -0.00003 -0.00003 2.50763 D84 2.24087 0.00000 0.00000 0.00000 0.00000 2.24087 D85 -1.92725 0.00000 0.00000 0.00001 0.00001 -1.92725 D86 0.15834 0.00000 0.00000 0.00000 0.00000 0.15834 D87 0.48231 0.00000 0.00000 0.00001 0.00001 0.48232 D88 1.57646 0.00000 0.00000 -0.00002 -0.00002 1.57644 D89 2.59451 0.00000 0.00000 0.00002 0.00002 2.59453 D90 -2.59452 0.00000 0.00000 -0.00002 -0.00002 -2.59454 D91 -1.57647 0.00000 0.00000 0.00001 0.00001 -1.57646 D92 -0.48232 0.00000 0.00000 -0.00002 -0.00002 -0.48234 D93 -0.15834 0.00000 0.00000 -0.00002 -0.00002 -0.15836 D94 -2.24086 0.00000 0.00000 -0.00003 -0.00003 -2.24088 D95 1.92726 0.00000 0.00000 -0.00003 -0.00003 1.92723 D96 -1.91004 0.00000 0.00000 0.00002 0.00002 -1.91002 D97 0.09889 0.00000 0.00000 0.00003 0.00003 0.09892 D98 2.69573 0.00000 0.00000 0.00006 0.00006 2.69578 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000563 0.001800 YES RMS Displacement 0.000099 0.001200 YES Predicted change in Energy=-2.598715D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3866 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5151 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0891 -DE/DX = 0.0 ! ! R4 R(1,15) 2.3157 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4078 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0883 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3866 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0883 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5151 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0891 -DE/DX = 0.0 ! ! R11 R(4,18) 2.3155 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5582 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0989 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0955 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0955 -DE/DX = 0.0 ! ! R16 R(6,14) 1.0989 -DE/DX = 0.0 ! ! R17 R(12,21) 2.35 -DE/DX = 0.0 ! ! R18 R(13,21) 2.3502 -DE/DX = 0.0 ! ! R19 R(15,16) 1.3929 -DE/DX = 0.0 ! ! R20 R(15,18) 1.3892 -DE/DX = 0.0 ! ! R21 R(15,19) 1.0773 -DE/DX = 0.0 ! ! R22 R(16,17) 1.4244 -DE/DX = 0.0 ! ! R23 R(17,20) 1.098 -DE/DX = 0.0 ! ! R24 R(17,21) 1.0987 -DE/DX = 0.0 ! ! R25 R(17,23) 1.4244 -DE/DX = 0.0 ! ! R26 R(18,22) 1.0773 -DE/DX = 0.0 ! ! R27 R(18,23) 1.3929 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2527 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.2217 -DE/DX = 0.0 ! ! A3 A(2,1,15) 98.9689 -DE/DX = 0.0 ! ! A4 A(6,1,7) 115.5329 -DE/DX = 0.0 ! ! A5 A(6,1,15) 93.7166 -DE/DX = 0.0 ! ! A6 A(7,1,15) 99.6559 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.4544 -DE/DX = 0.0 ! ! A8 A(1,2,8) 120.2856 -DE/DX = 0.0 ! ! A9 A(3,2,8) 119.7792 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.4535 -DE/DX = 0.0 ! ! A11 A(2,3,9) 119.7791 -DE/DX = 0.0 ! ! A12 A(4,3,9) 120.2863 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.2485 -DE/DX = 0.0 ! ! A14 A(3,4,10) 119.2228 -DE/DX = 0.0 ! ! A15 A(3,4,18) 98.9722 -DE/DX = 0.0 ! ! A16 A(5,4,10) 115.5325 -DE/DX = 0.0 ! ! A17 A(5,4,18) 93.7274 -DE/DX = 0.0 ! ! A18 A(10,4,18) 99.6492 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.7312 -DE/DX = 0.0 ! ! A20 A(4,5,11) 107.6833 -DE/DX = 0.0 ! ! A21 A(4,5,13) 109.4941 -DE/DX = 0.0 ! ! A22 A(6,5,11) 109.2788 -DE/DX = 0.0 ! ! A23 A(6,5,13) 111.6644 -DE/DX = 0.0 ! ! A24 A(11,5,13) 105.6695 -DE/DX = 0.0 ! ! A25 A(1,6,5) 112.73 -DE/DX = 0.0 ! ! A26 A(1,6,12) 109.49 -DE/DX = 0.0 ! ! A27 A(1,6,14) 107.6878 -DE/DX = 0.0 ! ! A28 A(5,6,12) 111.6655 -DE/DX = 0.0 ! ! A29 A(5,6,14) 109.2795 -DE/DX = 0.0 ! ! A30 A(12,6,14) 105.6689 -DE/DX = 0.0 ! ! A31 A(6,12,21) 123.5194 -DE/DX = 0.0 ! ! A32 A(5,13,21) 123.5056 -DE/DX = 0.0 ! ! A33 A(1,15,16) 106.8888 -DE/DX = 0.0 ! ! A34 A(1,15,18) 106.8152 -DE/DX = 0.0 ! ! A35 A(1,15,19) 88.4734 -DE/DX = 0.0 ! ! A36 A(16,15,18) 108.9919 -DE/DX = 0.0 ! ! A37 A(16,15,19) 114.2779 -DE/DX = 0.0 ! ! A38 A(18,15,19) 127.1133 -DE/DX = 0.0 ! ! A39 A(15,16,17) 106.8825 -DE/DX = 0.0 ! ! A40 A(16,17,20) 109.7872 -DE/DX = 0.0 ! ! A41 A(16,17,21) 109.8871 -DE/DX = 0.0 ! ! A42 A(16,17,23) 107.3904 -DE/DX = 0.0 ! ! A43 A(20,17,21) 110.0604 -DE/DX = 0.0 ! ! A44 A(20,17,23) 109.7873 -DE/DX = 0.0 ! ! A45 A(21,17,23) 109.8869 -DE/DX = 0.0 ! ! A46 A(4,18,15) 106.8174 -DE/DX = 0.0 ! ! A47 A(4,18,22) 88.4756 -DE/DX = 0.0 ! ! A48 A(4,18,23) 106.8861 -DE/DX = 0.0 ! ! A49 A(15,18,22) 127.1113 -DE/DX = 0.0 ! ! A50 A(15,18,23) 108.993 -DE/DX = 0.0 ! ! A51 A(22,18,23) 114.2774 -DE/DX = 0.0 ! ! A52 A(12,21,13) 60.4789 -DE/DX = 0.0 ! ! A53 A(12,21,17) 104.4992 -DE/DX = 0.0 ! ! A54 A(13,21,17) 104.5082 -DE/DX = 0.0 ! ! A55 A(17,23,18) 106.8821 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -34.4277 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 159.4823 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 171.6757 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 5.5857 -DE/DX = 0.0 ! ! D5 D(15,1,2,3) 65.2451 -DE/DX = 0.0 ! ! D6 D(15,1,2,8) -100.8449 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 32.6015 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 157.552 -DE/DX = 0.0 ! ! D9 D(2,1,6,14) -88.0182 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -172.5846 -DE/DX = 0.0 ! ! D11 D(7,1,6,12) -47.634 -DE/DX = 0.0 ! ! D12 D(7,1,6,14) 66.7957 -DE/DX = 0.0 ! ! D13 D(15,1,6,5) -70.0338 -DE/DX = 0.0 ! ! D14 D(15,1,6,12) 54.9168 -DE/DX = 0.0 ! ! D15 D(15,1,6,14) 169.3465 -DE/DX = 0.0 ! ! D16 D(2,1,15,16) -173.075 -DE/DX = 0.0 ! ! D17 D(2,1,15,18) -56.5206 -DE/DX = 0.0 ! ! D18 D(2,1,15,19) 71.9794 -DE/DX = 0.0 ! ! D19 D(6,1,15,16) -51.6503 -DE/DX = 0.0 ! ! D20 D(6,1,15,18) 64.9042 -DE/DX = 0.0 ! ! D21 D(6,1,15,19) -166.5958 -DE/DX = 0.0 ! ! D22 D(7,1,15,16) 65.0419 -DE/DX = 0.0 ! ! D23 D(7,1,15,18) -178.4036 -DE/DX = 0.0 ! ! D24 D(7,1,15,19) -49.9037 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) 0.0011 -DE/DX = 0.0 ! ! D26 D(1,2,3,9) -166.1603 -DE/DX = 0.0 ! ! D27 D(8,2,3,4) 166.1634 -DE/DX = 0.0 ! ! D28 D(8,2,3,9) 0.002 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) 34.4336 -DE/DX = 0.0 ! ! D30 D(2,3,4,10) -171.6781 -DE/DX = 0.0 ! ! D31 D(2,3,4,18) -65.253 -DE/DX = 0.0 ! ! D32 D(9,3,4,5) -159.4774 -DE/DX = 0.0 ! ! D33 D(9,3,4,10) -5.5892 -DE/DX = 0.0 ! ! D34 D(9,3,4,18) 100.8359 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) -32.6254 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 87.9913 -DE/DX = 0.0 ! ! D37 D(3,4,5,13) -157.5785 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) 172.5683 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) -66.815 -DE/DX = 0.0 ! ! D40 D(10,4,5,13) 47.6152 -DE/DX = 0.0 ! ! D41 D(18,4,5,6) 70.0196 -DE/DX = 0.0 ! ! D42 D(18,4,5,11) -169.3637 -DE/DX = 0.0 ! ! D43 D(18,4,5,13) -54.9336 -DE/DX = 0.0 ! ! D44 D(3,4,18,15) 56.5244 -DE/DX = 0.0 ! ! D45 D(3,4,18,22) -71.9747 -DE/DX = 0.0 ! ! D46 D(3,4,18,23) 173.0799 -DE/DX = 0.0 ! ! D47 D(5,4,18,15) -64.899 -DE/DX = 0.0 ! ! D48 D(5,4,18,22) 166.6019 -DE/DX = 0.0 ! ! D49 D(5,4,18,23) 51.6564 -DE/DX = 0.0 ! ! D50 D(10,4,18,15) 178.4078 -DE/DX = 0.0 ! ! D51 D(10,4,18,22) 49.9087 -DE/DX = 0.0 ! ! D52 D(10,4,18,23) -65.0367 -DE/DX = 0.0 ! ! D53 D(4,5,6,1) 0.0152 -DE/DX = 0.0 ! ! D54 D(4,5,6,12) -123.7403 -DE/DX = 0.0 ! ! D55 D(4,5,6,14) 119.7193 -DE/DX = 0.0 ! ! D56 D(11,5,6,1) -119.6836 -DE/DX = 0.0 ! ! D57 D(11,5,6,12) 116.5608 -DE/DX = 0.0 ! ! D58 D(11,5,6,14) 0.0205 -DE/DX = 0.0 ! ! D59 D(13,5,6,1) 123.7763 -DE/DX = 0.0 ! ! D60 D(13,5,6,12) 0.0207 -DE/DX = 0.0 ! ! D61 D(13,5,6,14) -116.5196 -DE/DX = 0.0 ! ! D62 D(4,5,13,21) 101.4771 -DE/DX = 0.0 ! ! D63 D(6,5,13,21) -24.0917 -DE/DX = 0.0 ! ! D64 D(11,5,13,21) -142.8033 -DE/DX = 0.0 ! ! D65 D(1,6,12,21) -101.5 -DE/DX = 0.0 ! ! D66 D(5,6,12,21) 24.065 -DE/DX = 0.0 ! ! D67 D(14,6,12,21) 142.7776 -DE/DX = 0.0 ! ! D68 D(6,12,21,13) -26.0271 -DE/DX = 0.0 ! ! D69 D(6,12,21,17) 72.6536 -DE/DX = 0.0 ! ! D70 D(5,13,21,12) 26.0383 -DE/DX = 0.0 ! ! D71 D(5,13,21,17) -72.6272 -DE/DX = 0.0 ! ! D72 D(1,15,16,17) 109.435 -DE/DX = 0.0 ! ! D73 D(18,15,16,17) -5.6665 -DE/DX = 0.0 ! ! D74 D(19,15,16,17) -154.4571 -DE/DX = 0.0 ! ! D75 D(1,15,18,4) -0.0011 -DE/DX = 0.0 ! ! D76 D(1,15,18,22) 101.1755 -DE/DX = 0.0 ! ! D77 D(1,15,18,23) -115.1487 -DE/DX = 0.0 ! ! D78 D(16,15,18,4) 115.1479 -DE/DX = 0.0 ! ! D79 D(16,15,18,22) -143.6755 -DE/DX = 0.0 ! ! D80 D(16,15,18,23) 0.0004 -DE/DX = 0.0 ! ! D81 D(19,15,18,4) -101.1739 -DE/DX = 0.0 ! ! D82 D(19,15,18,22) 0.0027 -DE/DX = 0.0 ! ! D83 D(19,15,18,23) 143.6786 -DE/DX = 0.0 ! ! D84 D(15,16,17,20) 128.3922 -DE/DX = 0.0 ! ! D85 D(15,16,17,21) -110.4234 -DE/DX = 0.0 ! ! D86 D(15,16,17,23) 9.0724 -DE/DX = 0.0 ! ! D87 D(16,17,21,12) 27.6343 -DE/DX = 0.0 ! ! D88 D(16,17,21,13) 90.3247 -DE/DX = 0.0 ! ! D89 D(20,17,21,12) 148.6546 -DE/DX = 0.0 ! ! D90 D(20,17,21,13) -148.6551 -DE/DX = 0.0 ! ! D91 D(23,17,21,12) -90.3251 -DE/DX = 0.0 ! ! D92 D(23,17,21,13) -27.6347 -DE/DX = 0.0 ! ! D93 D(16,17,23,18) -9.0721 -DE/DX = 0.0 ! ! D94 D(20,17,23,18) -128.3918 -DE/DX = 0.0 ! ! D95 D(21,17,23,18) 110.4238 -DE/DX = 0.0 ! ! D96 D(4,18,23,17) -109.4372 -DE/DX = 0.0 ! ! D97 D(15,18,23,17) 5.666 -DE/DX = 0.0 ! ! D98 D(22,18,23,17) 154.4538 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.175945 1.364697 0.116981 2 6 0 -2.118328 0.704476 -0.656776 3 6 0 -2.118481 -0.703279 -0.657390 4 6 0 -1.176253 -1.364359 0.115813 5 6 0 -0.729525 -0.779527 1.440200 6 6 0 -0.729147 0.778650 1.440804 7 1 0 -1.073561 2.444896 0.023369 8 1 0 -2.683865 1.245380 -1.413072 9 1 0 -2.684110 -1.243400 -1.414178 10 1 0 -1.074102 -2.444502 0.021316 11 1 0 -1.419146 -1.142475 2.214954 12 1 0 0.253934 1.182769 1.706248 13 1 0 0.253273 -1.184311 1.705688 14 1 0 -1.418311 1.141343 2.216083 15 6 0 0.739973 0.694872 -0.997979 16 8 0 1.823388 1.147661 -0.248741 17 6 0 2.431435 -0.000619 0.335004 18 6 0 0.739706 -0.694349 -0.998536 19 1 0 0.460178 1.345268 -1.809898 20 1 0 3.508210 -0.000744 0.120172 21 1 0 2.263786 -0.001023 1.420807 22 1 0 0.459694 -1.343956 -1.811010 23 8 0 1.822937 -1.148180 -0.249658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386607 0.000000 3 C 2.400948 1.407755 0.000000 4 C 2.729056 2.400932 1.386601 0.000000 5 C 2.558885 2.920333 2.516922 1.515122 0.000000 6 C 1.515120 2.516977 2.920408 2.558905 1.558177 7 H 1.089071 2.140840 3.386191 3.811760 3.538739 8 H 2.151540 1.088299 2.165176 3.379515 4.007600 9 H 3.379524 2.165176 1.088299 2.151543 3.490423 10 H 3.811761 3.386189 2.140847 1.089070 2.214522 11 H 3.278193 3.485243 2.988699 2.124765 1.098888 12 H 2.145558 3.382348 3.843477 3.326076 2.211013 13 H 3.326273 3.843597 3.382417 2.145615 1.095548 14 H 2.124819 2.989012 3.485644 3.278455 2.183154 15 C 2.315717 2.878610 3.200248 3.025374 3.205931 16 O 3.029333 3.987485 4.373935 3.929503 3.617173 17 C 3.863264 4.709685 4.709598 3.863062 3.437997 18 C 3.025520 3.200292 2.878489 2.315510 2.848390 19 H 2.527872 2.896377 3.489169 3.705179 4.061192 20 H 4.879113 5.723540 5.723444 4.878899 4.506370 21 H 3.923888 4.900714 4.900646 3.923718 3.092952 22 H 3.705302 3.489201 2.896255 2.527723 3.507589 23 O 3.929665 4.373974 3.987350 3.029099 3.083275 6 7 8 9 10 6 C 0.000000 7 H 2.214525 0.000000 8 H 3.490469 2.468862 0.000000 9 H 4.007679 4.273632 2.488780 0.000000 10 H 3.538736 4.889398 4.273644 2.468889 0.000000 11 H 2.183147 4.218022 4.523709 3.844596 2.574176 12 H 1.095545 2.487427 4.285411 4.924983 4.214234 13 H 2.211002 4.214478 4.925124 4.285472 2.487391 14 H 1.098886 2.574121 3.844895 4.524162 4.218266 15 C 2.848332 2.719309 3.492568 3.956572 3.766364 16 O 3.083207 3.185777 4.656238 5.233828 4.622988 17 C 3.437925 4.285167 5.547484 5.547337 4.284828 18 C 3.205875 3.766575 3.956670 3.492382 2.719013 19 H 3.507508 2.631046 3.170561 4.091985 4.479924 20 H 4.506297 5.194531 6.499651 6.499480 5.194161 21 H 3.092884 4.367292 5.836407 5.836293 4.366997 22 H 4.061169 4.480091 4.092063 3.170345 2.630807 23 O 3.617108 4.623250 5.233921 4.656033 3.185390 11 12 13 14 15 11 H 0.000000 12 H 2.909423 0.000000 13 H 1.748739 2.367080 0.000000 14 H 2.283818 1.748729 2.909186 0.000000 15 C 4.284925 2.790542 3.328366 3.897143 0.000000 16 O 4.672103 2.507270 3.423908 4.072347 1.392898 17 C 4.434527 2.832354 2.832718 4.434307 2.263094 18 C 3.897176 3.327973 2.790968 4.284925 1.389221 19 H 5.091185 3.525936 4.336003 4.447339 1.077271 20 H 5.474532 3.808760 3.809108 5.474286 3.065498 21 H 3.936696 2.349967 2.350211 3.936407 2.942244 22 H 4.447361 4.335641 3.526366 5.091276 2.212780 23 O 4.072524 3.423546 2.507694 4.671989 2.264870 16 17 18 19 20 16 O 0.000000 17 C 1.424439 0.000000 18 C 2.264854 2.263081 0.000000 19 H 2.081971 3.209029 2.212800 0.000000 20 H 2.072090 1.097997 3.065486 3.850638 0.000000 21 H 2.073841 1.098670 2.942234 3.937379 1.800067 22 H 3.241683 3.209002 1.077270 2.689225 3.850602 23 O 2.295842 1.424429 1.392899 3.241719 2.072083 21 22 23 21 H 0.000000 22 H 3.937367 0.000000 23 O 2.073831 2.081965 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 -1.194144 1.364536 0.078122 2 6 0 -2.109705 0.703729 -0.726715 3 6 0 -2.109577 -0.704025 -0.726604 4 6 0 -1.193910 -1.364520 0.078358 5 6 0 -0.792325 -0.778920 1.416789 6 6 0 -0.792255 0.779257 1.416599 7 1 0 -1.088853 2.444708 -0.012535 8 1 0 -2.649446 1.244133 -1.501980 9 1 0 -2.649195 -1.244647 -1.501805 10 1 0 -1.088423 -2.444690 -0.012072 11 1 0 -1.507682 -1.141611 2.167971 12 1 0 0.181214 1.183710 1.714921 13 1 0 0.181008 -1.183370 1.715565 14 1 0 -1.507306 1.142207 2.167944 15 6 0 0.758501 0.694527 -0.971073 16 8 0 1.815880 1.147919 -0.185865 17 6 0 2.404053 0.000060 0.418700 18 6 0 0.758509 -0.694694 -0.970918 19 1 0 0.506199 1.344452 -1.792324 20 1 0 3.487476 0.000042 0.240399 21 1 0 2.199786 0.000177 1.498214 22 1 0 0.506247 -1.344773 -1.792059 23 8 0 1.815882 -1.147923 -0.185608 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100593 1.0127518 0.9486921 ********************************************************************** 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 -1.01319 -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 -- -0.38964 -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 0.11233 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 0.31362 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 0.95124 1.00794 1.01439 1.02295 Alpha virt. eigenvalues -- 1.02725 1.09209 1.09921 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 1.58530 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 2.00053 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 2.62740 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76591 2.80390 2.86686 2.87995 2.94456 Alpha virt. eigenvalues -- 3.10576 3.13119 4.00622 4.10578 4.12767 Alpha virt. eigenvalues -- 4.25202 4.26809 4.36207 4.37018 4.44858 Alpha virt. eigenvalues -- 4.48935 4.64966 4.87452 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 1 1 C 1S -0.00002 0.00000 0.00004 -0.00011 -0.00023 2 2S -0.00015 -0.00003 0.00012 -0.00041 -0.00085 3 2PX 0.00001 0.00002 0.00003 -0.00010 -0.00008 4 2PY 0.00000 0.00000 -0.00006 0.00008 0.00015 5 2PZ 0.00000 0.00001 0.00003 -0.00003 -0.00010 6 3S 0.00115 0.00009 -0.00079 0.00147 0.00369 7 3PX -0.00003 -0.00012 -0.00019 0.00090 0.00076 8 3PY -0.00049 0.00002 0.00067 -0.00036 -0.00137 9 3PZ -0.00007 -0.00023 -0.00037 0.00000 -0.00002 10 4XX 0.00002 0.00001 0.00004 -0.00005 -0.00013 11 4YY -0.00002 -0.00001 0.00004 -0.00020 -0.00028 12 4ZZ -0.00002 0.00000 0.00003 -0.00012 -0.00020 13 4XY 0.00001 0.00001 0.00002 -0.00007 -0.00010 14 4XZ 0.00002 0.00000 -0.00003 -0.00009 -0.00012 15 4YZ 0.00000 0.00001 0.00002 0.00003 0.00005 16 2 C 1S 0.00002 0.00001 -0.00002 -0.00008 -0.00004 17 2S 0.00011 0.00002 -0.00007 -0.00010 -0.00006 18 2PX 0.00001 0.00000 -0.00002 -0.00007 -0.00005 19 2PY 0.00000 -0.00001 0.00005 0.00001 0.00000 20 2PZ -0.00002 -0.00001 0.00001 0.00003 -0.00001 21 3S -0.00117 -0.00011 0.00019 0.00041 -0.00110 22 3PX -0.00046 -0.00003 0.00024 -0.00002 -0.00054 23 3PY 0.00019 -0.00018 -0.00025 0.00017 0.00035 24 3PZ -0.00028 0.00004 0.00019 -0.00007 -0.00057 25 4XX 0.00001 0.00000 -0.00001 -0.00006 -0.00003 26 4YY 0.00002 0.00001 -0.00003 -0.00006 -0.00005 27 4ZZ 0.00004 0.00002 -0.00003 -0.00007 -0.00004 28 4XY 0.00000 -0.00001 -0.00001 0.00002 0.00001 29 4XZ -0.00002 -0.00001 0.00002 0.00000 0.00001 30 4YZ -0.00001 0.00000 0.00000 0.00006 0.00006 31 3 C 1S -0.00001 0.00002 -0.00002 -0.00009 0.00004 32 2S -0.00007 0.00009 -0.00007 -0.00010 0.00006 33 2PX 0.00000 0.00000 -0.00002 -0.00007 0.00005 34 2PY 0.00001 0.00001 -0.00005 -0.00001 0.00000 35 2PZ 0.00000 -0.00002 0.00001 0.00003 0.00001 36 3S 0.00083 -0.00083 0.00019 0.00040 0.00110 37 3PX 0.00034 -0.00032 0.00024 -0.00002 0.00054 38 3PY 0.00027 0.00002 0.00025 -0.00018 0.00035 39 3PZ 0.00024 -0.00015 0.00019 -0.00007 0.00056 40 4XX -0.00001 0.00001 -0.00001 -0.00006 0.00003 41 4YY -0.00001 0.00002 -0.00003 -0.00006 0.00005 42 4ZZ -0.00002 0.00004 -0.00003 -0.00007 0.00004 43 4XY 0.00001 0.00001 0.00001 -0.00002 0.00001 44 4XZ 0.00001 -0.00002 0.00002 0.00000 -0.00001 45 4YZ -0.00001 0.00001 0.00000 -0.00006 0.00006 46 4 C 1S 0.00002 -0.00002 0.00004 -0.00011 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0.00003 0.00005 189 4YZ 0.00016 0.00000 -0.00003 -0.00002 0.00001 166 167 168 169 170 166 4YZ 0.00192 167 19 H 1S 0.00004 0.21549 168 2S 0.00022 0.10062 0.12396 169 20 H 1S 0.00000 0.00000 0.00000 0.22350 170 2S -0.00001 0.00000 0.00008 0.11454 0.16572 171 21 H 1S 0.00000 0.00000 -0.00001 -0.00073 -0.01185 172 2S 0.00001 -0.00001 -0.00038 -0.01284 -0.04733 173 22 H 1S 0.00377 0.00000 -0.00015 0.00000 0.00000 174 2S 0.00064 -0.00015 0.00011 0.00000 0.00008 175 23 O 1S -0.00003 0.00000 0.00000 0.00000 0.00006 176 2S 0.00056 0.00000 0.00003 -0.00005 -0.00107 177 2PX 0.00116 0.00000 0.00010 -0.00023 -0.00553 178 2PY 0.00016 0.00000 0.00014 -0.00003 -0.00102 179 2PZ -0.00003 0.00000 -0.00001 0.00003 0.00091 180 3S 0.00085 0.00001 0.00029 -0.00165 -0.00220 181 3PX 0.00070 0.00002 0.00085 -0.00522 -0.02178 182 3PY 0.00045 0.00003 0.00122 -0.00040 -0.00266 183 3PZ 0.00002 0.00000 -0.00018 0.00076 0.00434 184 4XX -0.00001 0.00000 0.00000 0.00010 0.00072 185 4YY 0.00001 0.00000 0.00002 0.00000 -0.00028 186 4ZZ -0.00001 0.00000 -0.00001 -0.00001 -0.00023 187 4XY -0.00003 0.00000 0.00000 0.00003 -0.00009 188 4XZ 0.00000 0.00000 0.00000 0.00001 0.00002 189 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00001 171 172 173 174 175 171 21 H 1S 0.22401 172 2S 0.12138 0.19878 173 22 H 1S 0.00000 -0.00001 0.21549 174 2S -0.00001 -0.00038 0.10062 0.12396 175 23 O 1S 0.00000 0.00005 0.00000 0.00016 2.07557 176 2S -0.00004 -0.00073 -0.00006 -0.00225 -0.04159 177 2PX 0.00002 0.00089 -0.00004 -0.00058 0.00000 178 2PY -0.00003 -0.00090 -0.00001 -0.00012 0.00000 179 2PZ -0.00026 -0.00755 -0.00014 -0.00325 0.00000 180 3S -0.00186 -0.00585 -0.00308 -0.01369 -0.04102 181 3PX 0.00062 0.00419 -0.00017 0.00034 0.00000 182 3PY -0.00064 -0.00312 -0.00010 -0.00030 0.00000 183 3PZ -0.00614 -0.03002 -0.00288 -0.01157 0.00000 184 4XX -0.00001 -0.00022 0.00003 0.00011 -0.00051 185 4YY 0.00000 -0.00014 0.00000 0.00015 -0.00042 186 4ZZ 0.00009 0.00078 0.00008 0.00047 -0.00047 187 4XY 0.00000 0.00002 0.00001 0.00002 0.00000 188 4XZ 0.00001 0.00003 0.00006 0.00007 0.00000 189 4YZ 0.00003 -0.00016 0.00001 0.00004 0.00000 176 177 178 179 180 176 2S 0.50359 177 2PX 0.00000 0.64791 178 2PY 0.00000 0.00000 0.66560 179 2PZ 0.00000 0.00000 0.00000 0.71652 180 3S 0.45246 0.00000 0.00000 0.00000 0.75618 181 3PX 0.00000 0.20361 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.21181 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.23212 0.00000 184 4XX -0.00156 0.00000 0.00000 0.00000 -0.00294 185 4YY -0.00456 0.00000 0.00000 0.00000 -0.01283 186 4ZZ -0.00299 0.00000 0.00000 0.00000 -0.00451 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 182 183 184 185 181 3PX 0.26578 182 3PY 0.00000 0.26979 183 3PZ 0.00000 0.00000 0.30851 184 4XX 0.00000 0.00000 0.00000 0.00104 185 4YY 0.00000 0.00000 0.00000 -0.00011 0.00294 186 4ZZ 0.00000 0.00000 0.00000 0.00001 -0.00008 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 187 188 189 186 4ZZ 0.00079 187 4XY 0.00000 0.00161 188 4XZ 0.00000 0.00000 0.00045 189 4YZ 0.00000 0.00000 0.00000 0.00151 Gross orbital populations: 1 1 1 C 1S 1.99262 2 2S 0.70383 3 2PX 0.61235 4 2PY 0.72536 5 2PZ 0.68244 6 3S 0.59618 7 3PX 0.32768 8 3PY 0.24310 9 3PZ 0.25796 10 4XX -0.01515 11 4YY 0.01157 12 4ZZ -0.00535 13 4XY 0.00395 14 4XZ 0.00662 15 4YZ 0.00631 16 2 C 1S 1.99191 17 2S 0.70501 18 2PX 0.64895 19 2PY 0.74796 20 2PZ 0.68314 21 3S 0.50002 22 3PX 0.32197 23 3PY 0.20202 24 3PZ 0.30110 25 4XX -0.01176 26 4YY 0.00154 27 4ZZ -0.00528 28 4XY 0.00869 29 4XZ 0.00540 30 4YZ 0.00997 31 3 C 1S 1.99191 32 2S 0.70501 33 2PX 0.64895 34 2PY 0.74795 35 2PZ 0.68316 36 3S 0.50002 37 3PX 0.32195 38 3PY 0.20204 39 3PZ 0.30110 40 4XX -0.01176 41 4YY 0.00155 42 4ZZ -0.00528 43 4XY 0.00869 44 4XZ 0.00540 45 4YZ 0.00997 46 4 C 1S 1.99262 47 2S 0.70383 48 2PX 0.61237 49 2PY 0.72535 50 2PZ 0.68244 51 3S 0.59620 52 3PX 0.32767 53 3PY 0.24311 54 3PZ 0.25795 55 4XX -0.01515 56 4YY 0.01157 57 4ZZ -0.00535 58 4XY 0.00395 59 4XZ 0.00662 60 4YZ 0.00631 61 5 C 1S 1.99220 62 2S 0.68132 63 2PX 0.72499 64 2PY 0.68460 65 2PZ 0.69614 66 3S 0.58935 67 3PX 0.33283 68 3PY 0.27009 69 3PZ 0.28728 70 4XX 0.00505 71 4YY -0.00217 72 4ZZ -0.00062 73 4XY 0.00716 74 4XZ 0.00969 75 4YZ 0.00762 76 6 C 1S 1.99220 77 2S 0.68132 78 2PX 0.72499 79 2PY 0.68460 80 2PZ 0.69614 81 3S 0.58935 82 3PX 0.33284 83 3PY 0.27010 84 3PZ 0.28727 85 4XX 0.00505 86 4YY -0.00217 87 4ZZ -0.00062 88 4XY 0.00716 89 4XZ 0.00968 90 4YZ 0.00762 91 7 H 1S 0.53359 92 2S 0.34361 93 8 H 1S 0.53307 94 2S 0.35110 95 9 H 1S 0.53307 96 2S 0.35110 97 10 H 1S 0.53359 98 2S 0.34361 99 11 H 1S 0.52953 100 2S 0.32409 101 12 H 1S 0.53199 102 2S 0.32146 103 13 H 1S 0.53199 104 2S 0.32148 105 14 H 1S 0.52953 106 2S 0.32410 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 O 1S 1.99234 123 2S 0.89932 124 2PX 0.93697 125 2PY 0.96358 126 2PZ 1.01234 127 3S 1.00625 128 3PX 0.52123 129 3PY 0.55961 130 3PZ 0.56877 131 4XX 0.00128 132 4YY -0.00122 133 4ZZ -0.00484 134 4XY 0.00765 135 4XZ 0.00371 136 4YZ 0.00696 137 17 C 1S 1.99193 138 2S 0.70992 139 2PX 0.73003 140 2PY 0.53059 141 2PZ 0.72491 142 3S 0.45533 143 3PX 0.24766 144 3PY 0.09849 145 3PZ 0.23699 146 4XX 0.01406 147 4YY 0.00335 148 4ZZ 0.01373 149 4XY 0.01768 150 4XZ 0.00681 151 4YZ 0.01937 152 18 C 1S 1.99219 153 2S 0.70394 154 2PX 0.59316 155 2PY 0.75710 156 2PZ 0.65429 157 3S 0.49498 158 3PX 0.25385 159 3PY 0.17400 160 3PZ 0.26763 161 4XX -0.00742 162 4YY 0.00527 163 4ZZ -0.00003 164 4XY 0.01112 165 4XZ 0.01091 166 4YZ 0.01425 167 19 H 1S 0.52970 168 2S 0.30213 169 20 H 1S 0.54013 170 2S 0.30933 171 21 H 1S 0.54161 172 2S 0.31784 173 22 H 1S 0.52971 174 2S 0.30213 175 23 O 1S 1.99234 176 2S 0.89932 177 2PX 0.93698 178 2PY 0.96356 179 2PZ 1.01236 180 3S 1.00625 181 3PX 0.52123 182 3PY 0.55959 183 3PZ 0.56879 184 4XX 0.00128 185 4YY -0.00122 186 4ZZ -0.00484 187 4XY 0.00765 188 4XZ 0.00371 189 4YZ 0.00696 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.999248 0.553433 -0.043943 -0.022711 -0.033027 0.374478 2 C 0.553433 4.906198 0.509929 -0.043944 -0.031229 -0.023519 3 C -0.043943 0.509929 4.906265 0.553401 -0.023518 -0.031232 4 C -0.022711 -0.043944 0.553401 4.999289 0.374473 -0.033020 5 C -0.033027 -0.031229 -0.023518 0.374473 5.060580 0.333679 6 C 0.374478 -0.023519 -0.031232 -0.033020 0.333679 5.060600 7 H 0.361913 -0.042415 0.007379 0.000137 0.005215 -0.051200 8 H -0.052126 0.367130 -0.051752 0.006077 -0.000156 0.005698 9 H 0.006077 -0.051750 0.367131 -0.052128 0.005698 -0.000156 10 H 0.000137 0.007379 -0.042416 0.361915 -0.051199 0.005215 11 H 0.002383 0.001689 -0.005866 -0.039438 0.375820 -0.034060 12 H -0.033822 0.003492 0.001074 0.001387 -0.027675 0.352741 13 H 0.001390 0.001073 0.003494 -0.033811 0.352751 -0.027677 14 H -0.039430 -0.005860 0.001687 0.002385 -0.034061 0.375818 15 C 0.109651 -0.016885 -0.022839 -0.006325 -0.014423 -0.004115 16 O -0.010794 0.000580 0.000474 -0.000389 0.000321 -0.004502 17 C 0.000260 -0.000126 -0.000126 0.000260 -0.000448 -0.000449 18 C -0.006325 -0.022830 -0.016903 0.109668 -0.004126 -0.014419 19 H -0.018622 -0.004214 0.002107 0.001041 0.000286 0.000460 20 H -0.000074 0.000006 0.000006 -0.000074 0.000066 0.000065 21 H 0.000715 -0.000062 -0.000062 0.000715 0.000521 0.000523 22 H 0.001041 0.002106 -0.004215 -0.018631 0.000462 0.000286 23 O -0.000388 0.000474 0.000580 -0.010799 -0.004492 0.000320 7 8 9 10 11 12 1 C 0.361913 -0.052126 0.006077 0.000137 0.002383 -0.033822 2 C -0.042415 0.367130 -0.051750 0.007379 0.001689 0.003492 3 C 0.007379 -0.051752 0.367131 -0.042416 -0.005866 0.001074 4 C 0.000137 0.006077 -0.052128 0.361915 -0.039438 0.001387 5 C 0.005215 -0.000156 0.005698 -0.051199 0.375820 -0.027675 6 C -0.051200 0.005698 -0.000156 0.005215 -0.034060 0.352741 7 H 0.613634 -0.007995 -0.000145 -0.000004 -0.000112 -0.000665 8 H -0.007995 0.624219 -0.007408 -0.000145 -0.000001 -0.000199 9 H -0.000145 -0.007408 0.624218 -0.007994 -0.000050 0.000017 10 H -0.000004 -0.000145 -0.007994 0.613631 -0.000655 -0.000156 11 H -0.000112 -0.000001 -0.000050 -0.000655 0.602093 0.004406 12 H -0.000665 -0.000199 0.000017 -0.000156 0.004406 0.605954 13 H -0.000156 0.000017 -0.000199 -0.000667 -0.042566 -0.012412 14 H -0.000657 -0.000050 -0.000001 -0.000112 -0.012447 -0.042571 15 C -0.008900 0.000631 -0.000074 0.001100 0.000341 -0.010515 16 O 0.000523 -0.000014 0.000001 -0.000011 -0.000028 0.013086 17 C -0.000038 0.000000 0.000000 -0.000038 -0.000014 -0.000292 18 C 0.001099 -0.000074 0.000631 -0.008905 0.002065 0.000553 19 H -0.000379 0.000298 0.000020 -0.000034 0.000003 0.000523 20 H 0.000000 0.000000 0.000000 0.000000 -0.000002 0.000259 21 H 0.000009 0.000000 0.000000 0.000009 0.000088 -0.001806 22 H -0.000034 0.000020 0.000298 -0.000381 -0.000059 -0.000050 23 O -0.000011 0.000001 -0.000014 0.000524 0.000029 0.000124 13 14 15 16 17 18 1 C 0.001390 -0.039430 0.109651 -0.010794 0.000260 -0.006325 2 C 0.001073 -0.005860 -0.016885 0.000580 -0.000126 -0.022830 3 C 0.003494 0.001687 -0.022839 0.000474 -0.000126 -0.016903 4 C -0.033811 0.002385 -0.006325 -0.000389 0.000260 0.109668 5 C 0.352751 -0.034061 -0.014423 0.000321 -0.000448 -0.004126 6 C -0.027677 0.375818 -0.004115 -0.004502 -0.000449 -0.014419 7 H -0.000156 -0.000657 -0.008900 0.000523 -0.000038 0.001099 8 H 0.000017 -0.000050 0.000631 -0.000014 0.000000 -0.000074 9 H -0.000199 -0.000001 -0.000074 0.000001 0.000000 0.000631 10 H -0.000667 -0.000112 0.001100 -0.000011 -0.000038 -0.008905 11 H -0.042566 -0.012447 0.000341 -0.000028 -0.000014 0.002065 12 H -0.012412 -0.042571 -0.010515 0.013086 -0.000292 0.000553 13 H 0.605942 0.004404 0.000554 0.000123 -0.000291 -0.010500 14 H 0.004404 0.602096 0.002064 0.000029 -0.000014 0.000341 15 C 0.000554 0.002064 4.923718 0.230650 -0.058174 0.490221 16 O 0.000123 0.000029 0.230650 8.190559 0.255652 -0.039178 17 C -0.000291 -0.000014 -0.058174 0.255652 4.669072 -0.058176 18 C -0.010500 0.000341 0.490221 -0.039178 -0.058176 4.923714 19 H -0.000050 -0.000059 0.381031 -0.036732 0.005649 -0.042178 20 H 0.000259 -0.000002 0.003983 -0.035468 0.366228 0.003982 21 H -0.001802 0.000088 0.004888 -0.050947 0.360618 0.004888 22 H 0.000522 0.000003 -0.042178 0.002500 0.005649 0.381034 23 O 0.013072 -0.000028 -0.039176 -0.042486 0.255655 0.230647 19 20 21 22 23 1 C -0.018622 -0.000074 0.000715 0.001041 -0.000388 2 C -0.004214 0.000006 -0.000062 0.002106 0.000474 3 C 0.002107 0.000006 -0.000062 -0.004215 0.000580 4 C 0.001041 -0.000074 0.000715 -0.018631 -0.010799 5 C 0.000286 0.000066 0.000521 0.000462 -0.004492 6 C 0.000460 0.000065 0.000523 0.000286 0.000320 7 H -0.000379 0.000000 0.000009 -0.000034 -0.000011 8 H 0.000298 0.000000 0.000000 0.000020 0.000001 9 H 0.000020 0.000000 0.000000 0.000298 -0.000014 10 H -0.000034 0.000000 0.000009 -0.000381 0.000524 11 H 0.000003 -0.000002 0.000088 -0.000059 0.000029 12 H 0.000523 0.000259 -0.001806 -0.000050 0.000124 13 H -0.000050 0.000259 -0.001802 0.000522 0.013072 14 H -0.000059 -0.000002 0.000088 0.000003 -0.000028 15 C 0.381031 0.003983 0.004888 -0.042178 -0.039176 16 O -0.036732 -0.035468 -0.050947 0.002500 -0.042486 17 C 0.005649 0.366228 0.360618 0.005649 0.255655 18 C -0.042178 0.003982 0.004888 0.381034 0.230647 19 H 0.540690 0.000081 -0.000394 -0.000192 0.002500 20 H 0.000081 0.618287 -0.072751 0.000081 -0.035469 21 H -0.000394 -0.072751 0.665551 -0.000394 -0.050949 22 H -0.000192 0.000081 -0.000394 0.540700 -0.036732 23 O 0.002500 -0.035469 -0.050949 -0.036732 8.190573 Mulliken charges: 1 1 C -0.149465 2 C -0.110655 3 C -0.110652 4 C -0.149478 5 C -0.285516 6 C -0.285534 7 H 0.122802 8 H 0.115828 9 H 0.115826 10 H 0.122809 11 H 0.146382 12 H 0.146545 13 H 0.146531 14 H 0.146374 15 C 0.074773 16 O -0.473951 17 C 0.199142 18 C 0.074773 19 H 0.168164 20 H 0.150538 21 H 0.140552 22 H 0.168165 23 O -0.473953 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.026663 2 C 0.005173 3 C 0.005174 4 C -0.026670 5 C 0.007397 6 C 0.007386 15 C 0.242937 16 O -0.473951 17 C 0.490232 18 C 0.242937 23 O -0.473953 Electronic spatial extent (au): = 1462.8661 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2910 Y= -0.0001 Z= -0.2503 Tot= 0.3838 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0620 YY= -66.2574 ZZ= -61.0980 XY= -0.0001 XZ= 2.5925 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5896 YY= -1.7849 ZZ= 3.3745 XY= -0.0001 XZ= 2.5925 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3307 YYY= -0.0014 ZZZ= -4.5902 XYY= -4.5858 XXY= 0.0013 XXZ= 2.3238 XZZ= 4.2927 YZZ= 0.0003 YYZ= -4.6297 XYZ= 0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3307 YYYY= -454.0203 ZZZZ= -400.8113 XXXY= 0.0009 XXXZ= 25.2475 YYYX= -0.0022 YYYZ= 0.0012 ZZZX= -1.4230 ZZZY= -0.0020 XXYY= -270.3033 XXZZ= -230.4581 YYZZ= -137.0172 XXYZ= 0.0020 YYXZ= 2.4754 ZZXY= -0.0008 N-N= 6.505347225021D+02 E-N=-2.466037948874D+03 KE= 4.958567307655D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176836 29.026218 2 O -19.176831 29.026285 3 O -10.292296 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 -1.107169 2.296507 13 O -1.013195 2.785728 14 O -0.829084 1.400527 15 O -0.765909 1.721682 16 O -0.733696 1.473755 17 O -0.728678 1.513929 18 O -0.643758 1.895236 19 O -0.614529 1.756532 20 O -0.603989 1.457207 21 O -0.584676 1.408521 22 O -0.532374 1.336076 23 O -0.511541 1.178822 24 O -0.494177 0.996032 25 O -0.470196 1.352491 26 O -0.446711 1.573918 27 O -0.443553 1.143040 28 O -0.441043 1.573749 29 O -0.405580 1.357447 30 O -0.397903 1.212973 31 O -0.389635 1.719108 32 O -0.384147 1.292315 33 O -0.373291 1.575187 34 O -0.355257 2.366501 35 O -0.348820 1.413679 36 O -0.328580 1.796955 37 O -0.319425 1.470150 38 O -0.317080 1.391308 39 O -0.286259 1.368461 40 O -0.198006 1.279522 41 O -0.185597 1.798739 42 V -0.006986 1.479530 43 V 0.010188 1.673712 44 V 0.083786 0.940082 45 V 0.112325 0.984515 46 V 0.119133 1.770406 47 V 0.122466 1.842629 48 V 0.123157 0.999987 49 V 0.135170 1.073435 50 V 0.144243 1.535427 51 V 0.145258 1.041202 52 V 0.163942 1.653366 53 V 0.171442 1.388394 54 V 0.177647 1.367801 55 V 0.192700 1.270979 56 V 0.197771 2.353377 57 V 0.203001 1.219664 58 V 0.228887 1.314359 59 V 0.236117 1.143582 60 V 0.242721 1.412676 61 V 0.249115 1.439826 62 V 0.304389 1.683472 63 V 0.313625 1.479594 64 V 0.326617 1.752317 65 V 0.370133 2.525627 66 V 0.432158 1.929585 67 V 0.473980 1.814292 68 V 0.477971 1.842659 69 V 0.491401 1.616043 70 V 0.508307 2.036391 71 V 0.523167 2.095518 72 V 0.546532 2.522550 73 V 0.547871 1.755755 74 V 0.548668 2.108092 75 V 0.568906 2.371580 76 V 0.579344 2.171922 77 V 0.607435 2.323819 78 V 0.613354 1.950983 79 V 0.618225 1.942441 80 V 0.636306 2.358908 81 V 0.663090 2.521668 82 V 0.678634 2.532045 83 V 0.712830 2.399503 84 V 0.722927 2.418487 85 V 0.740942 2.512549 86 V 0.751900 2.579566 87 V 0.775363 2.174643 88 V 0.795747 2.393704 89 V 0.798773 2.614825 90 V 0.810710 2.532996 91 V 0.828474 2.500812 92 V 0.842110 2.285803 93 V 0.854432 2.766063 94 V 0.864505 2.706409 95 V 0.880606 2.597072 96 V 0.884448 2.489267 97 V 0.885197 2.710964 98 V 0.887089 2.868297 99 V 0.898056 2.577241 100 V 0.913855 2.700552 101 V 0.937166 2.656035 102 V 0.940303 2.589412 103 V 0.951236 2.714940 104 V 1.007937 2.256275 105 V 1.014390 2.336361 106 V 1.022948 2.836207 107 V 1.027250 2.464875 108 V 1.092088 3.076118 109 V 1.099205 2.654198 110 V 1.114140 2.823564 111 V 1.149207 2.616014 112 V 1.151874 2.999898 113 V 1.189464 2.470873 114 V 1.204054 2.548153 115 V 1.251267 2.394756 116 V 1.264388 2.522645 117 V 1.367264 2.620158 118 V 1.370460 2.851780 119 V 1.398335 2.557562 120 V 1.427040 2.655115 121 V 1.432163 2.569741 122 V 1.438601 2.643859 123 V 1.475739 2.604534 124 V 1.492042 2.727377 125 V 1.526425 2.731801 126 V 1.585296 2.729111 127 V 1.639988 2.848133 128 V 1.661094 2.867849 129 V 1.720442 2.847306 130 V 1.723417 2.956482 131 V 1.758450 2.890036 132 V 1.770892 3.084050 133 V 1.794189 3.089685 134 V 1.860007 3.080342 135 V 1.877782 3.223057 136 V 1.885341 3.369060 137 V 1.908422 3.243950 138 V 1.935620 3.247706 139 V 1.958247 3.419448 140 V 1.976521 3.549610 141 V 1.978379 3.699641 142 V 1.981014 3.551405 143 V 2.000535 3.502414 144 V 2.019366 3.666485 145 V 2.041607 3.521291 146 V 2.088899 3.490911 147 V 2.120238 3.689760 148 V 2.140827 3.517956 149 V 2.160189 3.640539 150 V 2.230128 3.505997 151 V 2.254877 3.549650 152 V 2.262028 3.557637 153 V 2.279913 3.600190 154 V 2.291931 3.680225 155 V 2.309614 3.817492 156 V 2.318550 3.601920 157 V 2.371170 3.779160 158 V 2.401507 3.844963 159 V 2.434357 3.875081 160 V 2.448087 3.771394 161 V 2.451442 3.854193 162 V 2.484078 3.927507 163 V 2.522246 3.909226 164 V 2.545380 4.007371 165 V 2.598900 4.362534 166 V 2.627404 4.427862 167 V 2.645181 4.262201 168 V 2.675687 4.223225 169 V 2.692959 4.304451 170 V 2.694419 4.369061 171 V 2.736159 4.291616 172 V 2.765914 4.303023 173 V 2.803898 4.577674 174 V 2.866864 4.485886 175 V 2.879951 4.651923 176 V 2.944564 4.768116 177 V 3.105761 4.916550 178 V 3.131189 4.838727 179 V 4.006221 10.862462 180 V 4.105776 10.794555 181 V 4.127667 10.147715 182 V 4.252022 10.394601 183 V 4.268090 10.250240 184 V 4.362069 10.479367 185 V 4.370179 10.258846 186 V 4.448583 10.340599 187 V 4.489350 10.367748 188 V 4.649656 10.705345 189 V 4.874521 11.552623 Total kinetic energy from orbitals= 4.958567307655D+02 1|1| IMPERIAL COLLEGE-CHWS-280|FTS|RB3LYP|6-31G(d)|C9H12O2|IA2514|23-J an-2017|0||# opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity int egral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-1.1 759449345,1.3646970885,0.1169813364|C,-2.1183280662,0.7044755431,-0.65 67760441|C,-2.1184811381,-0.7032788623,-0.6573896542|C,-1.1762529874,- 1.3643591142,0.1158129975|C,-0.7295250211,-0.7795267255,1.4401997622|C ,-0.7291465805,0.7786502593,1.440804411|H,-1.0735614088,2.4448957396,0 .0233687203|H,-2.6838653655,1.2453801896,-1.4130721225|H,-2.6841098869 ,-1.2433997009,-1.4141781947|H,-1.0741018139,-2.4445019326,0.021315705 |H,-1.4191463277,-1.1424750961,2.2149543967|H,0.2539338332,1.182769191 7,1.706248294|H,0.2532727985,-1.1843110435,1.705687755|H,-1.4183113513 ,1.1413426642,2.2160829238|C,0.7399730129,0.6948715574,-0.9979790591|O ,1.823388146,1.1476614442,-0.2487407802|C,2.431435017,-0.0006185475,0. 3350042928|C,0.739706406,-0.6943492287,-0.9985357565|H,0.4601779571,1. 3452682005,-1.8098977293|H,3.5082096563,-0.0007440096,0.120172278|H,2. 2637857803,-0.0010228185,1.4208073635|H,0.4596936374,-1.343956482,-1.8 110095035|O,1.8229366373,-1.1481803168,-0.2496583921||Version=EM64W-G0 9RevD.01|State=1-A|HF=-500.488669|RMSD=5.082e-009|RMSF=2.170e-006|Dipo le=0.1110912,0.0000062,-0.1022994|Quadrupole=-1.0473125,-1.3270385,2.3 74351,-0.0011283,2.0477882,-0.0018386|PG=C01 [X(C9H12O2)]||@ DO NOT LET SELFISH MEN OR GREEDY INTERESTS SKIN YOUR COUNTRY OF ITS BEAUTY, ITS RICHES, OR ITS ROMANCE. -- THEODORE ROOSEVELT Job cpu time: 0 days 0 hours 21 minutes 14.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 23 12:38:09 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=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\exercise\exercise 2\exo_TS_b3lyp_631Gd.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.1759449345,1.3646970885,0.1169813364 C,0,-2.1183280662,0.7044755431,-0.6567760441 C,0,-2.1184811381,-0.7032788623,-0.6573896542 C,0,-1.1762529874,-1.3643591142,0.1158129975 C,0,-0.7295250211,-0.7795267255,1.4401997622 C,0,-0.7291465805,0.7786502593,1.440804411 H,0,-1.0735614088,2.4448957396,0.0233687203 H,0,-2.6838653655,1.2453801896,-1.4130721225 H,0,-2.6841098869,-1.2433997009,-1.4141781947 H,0,-1.0741018139,-2.4445019326,0.021315705 H,0,-1.4191463277,-1.1424750961,2.2149543967 H,0,0.2539338332,1.1827691917,1.706248294 H,0,0.2532727985,-1.1843110435,1.705687755 H,0,-1.4183113513,1.1413426642,2.2160829238 C,0,0.7399730129,0.6948715574,-0.9979790591 O,0,1.823388146,1.1476614442,-0.2487407802 C,0,2.431435017,-0.0006185475,0.3350042928 C,0,0.739706406,-0.6943492287,-0.9985357565 H,0,0.4601779571,1.3452682005,-1.8098977293 H,0,3.5082096563,-0.0007440096,0.120172278 H,0,2.2637857803,-0.0010228185,1.4208073635 H,0,0.4596936374,-1.343956482,-1.8110095035 O,0,1.8229366373,-1.1481803168,-0.2496583921 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3866 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5151 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0891 calculate D2E/DX2 analytically ! ! R4 R(1,15) 2.3157 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4078 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0883 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3866 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.0883 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5151 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0891 calculate D2E/DX2 analytically ! ! R11 R(4,18) 2.3155 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5582 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0989 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.0955 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0955 calculate D2E/DX2 analytically ! ! R16 R(6,14) 1.0989 calculate D2E/DX2 analytically ! ! R17 R(12,21) 2.35 calculate D2E/DX2 analytically ! ! R18 R(13,21) 2.3502 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.3929 calculate D2E/DX2 analytically ! ! R20 R(15,18) 1.3892 calculate D2E/DX2 analytically ! ! R21 R(15,19) 1.0773 calculate D2E/DX2 analytically ! ! R22 R(16,17) 1.4244 calculate D2E/DX2 analytically ! ! R23 R(17,20) 1.098 calculate D2E/DX2 analytically ! ! R24 R(17,21) 1.0987 calculate D2E/DX2 analytically ! ! R25 R(17,23) 1.4244 calculate D2E/DX2 analytically ! ! R26 R(18,22) 1.0773 calculate D2E/DX2 analytically ! ! R27 R(18,23) 1.3929 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.2527 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.2217 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 98.9689 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 115.5329 calculate D2E/DX2 analytically ! ! A5 A(6,1,15) 93.7166 calculate D2E/DX2 analytically ! ! A6 A(7,1,15) 99.6559 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.4544 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 120.2856 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 119.7792 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 118.4535 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 119.7791 calculate D2E/DX2 analytically ! ! A12 A(4,3,9) 120.2863 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.2485 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 119.2228 calculate D2E/DX2 analytically ! ! A15 A(3,4,18) 98.9722 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 115.5325 calculate D2E/DX2 analytically ! ! A17 A(5,4,18) 93.7274 calculate D2E/DX2 analytically ! ! A18 A(10,4,18) 99.6492 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 112.7312 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 107.6833 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 109.4941 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 109.2788 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 111.6644 calculate D2E/DX2 analytically ! ! A24 A(11,5,13) 105.6695 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 112.73 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 109.49 calculate D2E/DX2 analytically ! ! A27 A(1,6,14) 107.6878 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 111.6655 calculate D2E/DX2 analytically ! ! A29 A(5,6,14) 109.2795 calculate D2E/DX2 analytically ! ! A30 A(12,6,14) 105.6689 calculate D2E/DX2 analytically ! ! A31 A(6,12,21) 123.5194 calculate D2E/DX2 analytically ! ! A32 A(5,13,21) 123.5056 calculate D2E/DX2 analytically ! ! A33 A(1,15,16) 106.8888 calculate D2E/DX2 analytically ! ! A34 A(1,15,18) 106.8152 calculate D2E/DX2 analytically ! ! A35 A(1,15,19) 88.4734 calculate D2E/DX2 analytically ! ! A36 A(16,15,18) 108.9919 calculate D2E/DX2 analytically ! ! A37 A(16,15,19) 114.2779 calculate D2E/DX2 analytically ! ! A38 A(18,15,19) 127.1133 calculate D2E/DX2 analytically ! ! A39 A(15,16,17) 106.8825 calculate D2E/DX2 analytically ! ! A40 A(16,17,20) 109.7872 calculate D2E/DX2 analytically ! ! A41 A(16,17,21) 109.8871 calculate D2E/DX2 analytically ! ! A42 A(16,17,23) 107.3904 calculate D2E/DX2 analytically ! ! A43 A(20,17,21) 110.0604 calculate D2E/DX2 analytically ! ! A44 A(20,17,23) 109.7873 calculate D2E/DX2 analytically ! ! A45 A(21,17,23) 109.8869 calculate D2E/DX2 analytically ! ! A46 A(4,18,15) 106.8174 calculate D2E/DX2 analytically ! ! A47 A(4,18,22) 88.4756 calculate D2E/DX2 analytically ! ! A48 A(4,18,23) 106.8861 calculate D2E/DX2 analytically ! ! A49 A(15,18,22) 127.1113 calculate D2E/DX2 analytically ! ! A50 A(15,18,23) 108.993 calculate D2E/DX2 analytically ! ! A51 A(22,18,23) 114.2774 calculate D2E/DX2 analytically ! ! A52 A(12,21,13) 60.4789 calculate D2E/DX2 analytically ! ! A53 A(12,21,17) 104.4992 calculate D2E/DX2 analytically ! ! A54 A(13,21,17) 104.5082 calculate D2E/DX2 analytically ! ! A55 A(17,23,18) 106.8821 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -34.4277 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 159.4823 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 171.6757 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 5.5857 calculate D2E/DX2 analytically ! ! D5 D(15,1,2,3) 65.2451 calculate D2E/DX2 analytically ! ! D6 D(15,1,2,8) -100.8449 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 32.6015 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) 157.552 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,14) -88.0182 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -172.5846 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,12) -47.634 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,14) 66.7957 calculate D2E/DX2 analytically ! ! D13 D(15,1,6,5) -70.0338 calculate D2E/DX2 analytically ! ! D14 D(15,1,6,12) 54.9168 calculate D2E/DX2 analytically ! ! D15 D(15,1,6,14) 169.3465 calculate D2E/DX2 analytically ! ! D16 D(2,1,15,16) -173.075 calculate D2E/DX2 analytically ! ! D17 D(2,1,15,18) -56.5206 calculate D2E/DX2 analytically ! ! D18 D(2,1,15,19) 71.9794 calculate D2E/DX2 analytically ! ! D19 D(6,1,15,16) -51.6503 calculate D2E/DX2 analytically ! ! D20 D(6,1,15,18) 64.9042 calculate D2E/DX2 analytically ! ! D21 D(6,1,15,19) -166.5958 calculate D2E/DX2 analytically ! ! D22 D(7,1,15,16) 65.0419 calculate D2E/DX2 analytically ! ! D23 D(7,1,15,18) -178.4036 calculate D2E/DX2 analytically ! ! D24 D(7,1,15,19) -49.9037 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) 0.0011 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,9) -166.1603 calculate D2E/DX2 analytically ! ! D27 D(8,2,3,4) 166.1634 calculate D2E/DX2 analytically ! ! D28 D(8,2,3,9) 0.002 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) 34.4336 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,10) -171.6781 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,18) -65.253 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,5) -159.4774 calculate D2E/DX2 analytically ! ! D33 D(9,3,4,10) -5.5892 calculate D2E/DX2 analytically ! ! D34 D(9,3,4,18) 100.8359 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) -32.6254 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) 87.9913 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,13) -157.5785 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) 172.5683 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) -66.815 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,13) 47.6152 calculate D2E/DX2 analytically ! ! D41 D(18,4,5,6) 70.0196 calculate D2E/DX2 analytically ! ! D42 D(18,4,5,11) -169.3637 calculate D2E/DX2 analytically ! ! D43 D(18,4,5,13) -54.9336 calculate D2E/DX2 analytically ! ! D44 D(3,4,18,15) 56.5244 calculate D2E/DX2 analytically ! ! D45 D(3,4,18,22) -71.9747 calculate D2E/DX2 analytically ! ! D46 D(3,4,18,23) 173.0799 calculate D2E/DX2 analytically ! ! D47 D(5,4,18,15) -64.899 calculate D2E/DX2 analytically ! ! D48 D(5,4,18,22) 166.6019 calculate D2E/DX2 analytically ! ! D49 D(5,4,18,23) 51.6564 calculate D2E/DX2 analytically ! ! D50 D(10,4,18,15) 178.4078 calculate D2E/DX2 analytically ! ! D51 D(10,4,18,22) 49.9087 calculate D2E/DX2 analytically ! ! D52 D(10,4,18,23) -65.0367 calculate D2E/DX2 analytically ! ! D53 D(4,5,6,1) 0.0152 calculate D2E/DX2 analytically ! ! D54 D(4,5,6,12) -123.7403 calculate D2E/DX2 analytically ! ! D55 D(4,5,6,14) 119.7193 calculate D2E/DX2 analytically ! ! D56 D(11,5,6,1) -119.6836 calculate D2E/DX2 analytically ! ! D57 D(11,5,6,12) 116.5608 calculate D2E/DX2 analytically ! ! D58 D(11,5,6,14) 0.0205 calculate D2E/DX2 analytically ! ! D59 D(13,5,6,1) 123.7763 calculate D2E/DX2 analytically ! ! D60 D(13,5,6,12) 0.0207 calculate D2E/DX2 analytically ! ! D61 D(13,5,6,14) -116.5196 calculate D2E/DX2 analytically ! ! D62 D(4,5,13,21) 101.4771 calculate D2E/DX2 analytically ! ! D63 D(6,5,13,21) -24.0917 calculate D2E/DX2 analytically ! ! D64 D(11,5,13,21) -142.8033 calculate D2E/DX2 analytically ! ! D65 D(1,6,12,21) -101.5 calculate D2E/DX2 analytically ! ! D66 D(5,6,12,21) 24.065 calculate D2E/DX2 analytically ! ! D67 D(14,6,12,21) 142.7776 calculate D2E/DX2 analytically ! ! D68 D(6,12,21,13) -26.0271 calculate D2E/DX2 analytically ! ! D69 D(6,12,21,17) 72.6536 calculate D2E/DX2 analytically ! ! D70 D(5,13,21,12) 26.0383 calculate D2E/DX2 analytically ! ! D71 D(5,13,21,17) -72.6272 calculate D2E/DX2 analytically ! ! D72 D(1,15,16,17) 109.435 calculate D2E/DX2 analytically ! ! D73 D(18,15,16,17) -5.6665 calculate D2E/DX2 analytically ! ! D74 D(19,15,16,17) -154.4571 calculate D2E/DX2 analytically ! ! D75 D(1,15,18,4) -0.0011 calculate D2E/DX2 analytically ! ! D76 D(1,15,18,22) 101.1755 calculate D2E/DX2 analytically ! ! D77 D(1,15,18,23) -115.1487 calculate D2E/DX2 analytically ! ! D78 D(16,15,18,4) 115.1479 calculate D2E/DX2 analytically ! ! D79 D(16,15,18,22) -143.6755 calculate D2E/DX2 analytically ! ! D80 D(16,15,18,23) 0.0004 calculate D2E/DX2 analytically ! ! D81 D(19,15,18,4) -101.1739 calculate D2E/DX2 analytically ! ! D82 D(19,15,18,22) 0.0027 calculate D2E/DX2 analytically ! ! D83 D(19,15,18,23) 143.6786 calculate D2E/DX2 analytically ! ! D84 D(15,16,17,20) 128.3922 calculate D2E/DX2 analytically ! ! D85 D(15,16,17,21) -110.4234 calculate D2E/DX2 analytically ! ! D86 D(15,16,17,23) 9.0724 calculate D2E/DX2 analytically ! ! D87 D(16,17,21,12) 27.6343 calculate D2E/DX2 analytically ! ! D88 D(16,17,21,13) 90.3247 calculate D2E/DX2 analytically ! ! D89 D(20,17,21,12) 148.6546 calculate D2E/DX2 analytically ! ! D90 D(20,17,21,13) -148.6551 calculate D2E/DX2 analytically ! ! D91 D(23,17,21,12) -90.3251 calculate D2E/DX2 analytically ! ! D92 D(23,17,21,13) -27.6347 calculate D2E/DX2 analytically ! ! D93 D(16,17,23,18) -9.0721 calculate D2E/DX2 analytically ! ! D94 D(20,17,23,18) -128.3918 calculate D2E/DX2 analytically ! ! D95 D(21,17,23,18) 110.4238 calculate D2E/DX2 analytically ! ! D96 D(4,18,23,17) -109.4372 calculate D2E/DX2 analytically ! ! D97 D(15,18,23,17) 5.666 calculate D2E/DX2 analytically ! ! D98 D(22,18,23,17) 154.4538 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 -1.175945 1.364697 0.116981 2 6 0 -2.118328 0.704476 -0.656776 3 6 0 -2.118481 -0.703279 -0.657390 4 6 0 -1.176253 -1.364359 0.115813 5 6 0 -0.729525 -0.779527 1.440200 6 6 0 -0.729147 0.778650 1.440804 7 1 0 -1.073561 2.444896 0.023369 8 1 0 -2.683865 1.245380 -1.413072 9 1 0 -2.684110 -1.243400 -1.414178 10 1 0 -1.074102 -2.444502 0.021316 11 1 0 -1.419146 -1.142475 2.214954 12 1 0 0.253934 1.182769 1.706248 13 1 0 0.253273 -1.184311 1.705688 14 1 0 -1.418311 1.141343 2.216083 15 6 0 0.739973 0.694872 -0.997979 16 8 0 1.823388 1.147661 -0.248741 17 6 0 2.431435 -0.000619 0.335004 18 6 0 0.739706 -0.694349 -0.998536 19 1 0 0.460178 1.345268 -1.809898 20 1 0 3.508210 -0.000744 0.120172 21 1 0 2.263786 -0.001023 1.420807 22 1 0 0.459694 -1.343956 -1.811010 23 8 0 1.822937 -1.148180 -0.249658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386607 0.000000 3 C 2.400948 1.407755 0.000000 4 C 2.729056 2.400932 1.386601 0.000000 5 C 2.558885 2.920333 2.516922 1.515122 0.000000 6 C 1.515120 2.516977 2.920408 2.558905 1.558177 7 H 1.089071 2.140840 3.386191 3.811760 3.538739 8 H 2.151540 1.088299 2.165176 3.379515 4.007600 9 H 3.379524 2.165176 1.088299 2.151543 3.490423 10 H 3.811761 3.386189 2.140847 1.089070 2.214522 11 H 3.278193 3.485243 2.988699 2.124765 1.098888 12 H 2.145558 3.382348 3.843477 3.326076 2.211013 13 H 3.326273 3.843597 3.382417 2.145615 1.095548 14 H 2.124819 2.989012 3.485644 3.278455 2.183154 15 C 2.315717 2.878610 3.200248 3.025374 3.205931 16 O 3.029333 3.987485 4.373935 3.929503 3.617173 17 C 3.863264 4.709685 4.709598 3.863062 3.437997 18 C 3.025520 3.200292 2.878489 2.315510 2.848390 19 H 2.527872 2.896377 3.489169 3.705179 4.061192 20 H 4.879113 5.723540 5.723444 4.878899 4.506370 21 H 3.923888 4.900714 4.900646 3.923718 3.092952 22 H 3.705302 3.489201 2.896255 2.527723 3.507589 23 O 3.929665 4.373974 3.987350 3.029099 3.083275 6 7 8 9 10 6 C 0.000000 7 H 2.214525 0.000000 8 H 3.490469 2.468862 0.000000 9 H 4.007679 4.273632 2.488780 0.000000 10 H 3.538736 4.889398 4.273644 2.468889 0.000000 11 H 2.183147 4.218022 4.523709 3.844596 2.574176 12 H 1.095545 2.487427 4.285411 4.924983 4.214234 13 H 2.211002 4.214478 4.925124 4.285472 2.487391 14 H 1.098886 2.574121 3.844895 4.524162 4.218266 15 C 2.848332 2.719309 3.492568 3.956572 3.766364 16 O 3.083207 3.185777 4.656238 5.233828 4.622988 17 C 3.437925 4.285167 5.547484 5.547337 4.284828 18 C 3.205875 3.766575 3.956670 3.492382 2.719013 19 H 3.507508 2.631046 3.170561 4.091985 4.479924 20 H 4.506297 5.194531 6.499651 6.499480 5.194161 21 H 3.092884 4.367292 5.836407 5.836293 4.366997 22 H 4.061169 4.480091 4.092063 3.170345 2.630807 23 O 3.617108 4.623250 5.233921 4.656033 3.185390 11 12 13 14 15 11 H 0.000000 12 H 2.909423 0.000000 13 H 1.748739 2.367080 0.000000 14 H 2.283818 1.748729 2.909186 0.000000 15 C 4.284925 2.790542 3.328366 3.897143 0.000000 16 O 4.672103 2.507270 3.423908 4.072347 1.392898 17 C 4.434527 2.832354 2.832718 4.434307 2.263094 18 C 3.897176 3.327973 2.790968 4.284925 1.389221 19 H 5.091185 3.525936 4.336003 4.447339 1.077271 20 H 5.474532 3.808760 3.809108 5.474286 3.065498 21 H 3.936696 2.349967 2.350211 3.936407 2.942244 22 H 4.447361 4.335641 3.526366 5.091276 2.212780 23 O 4.072524 3.423546 2.507694 4.671989 2.264870 16 17 18 19 20 16 O 0.000000 17 C 1.424439 0.000000 18 C 2.264854 2.263081 0.000000 19 H 2.081971 3.209029 2.212800 0.000000 20 H 2.072090 1.097997 3.065486 3.850638 0.000000 21 H 2.073841 1.098670 2.942234 3.937379 1.800067 22 H 3.241683 3.209002 1.077270 2.689225 3.850602 23 O 2.295842 1.424429 1.392899 3.241719 2.072083 21 22 23 21 H 0.000000 22 H 3.937367 0.000000 23 O 2.073831 2.081965 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 -1.194144 1.364536 0.078122 2 6 0 -2.109705 0.703729 -0.726715 3 6 0 -2.109577 -0.704025 -0.726604 4 6 0 -1.193910 -1.364520 0.078358 5 6 0 -0.792325 -0.778920 1.416789 6 6 0 -0.792255 0.779257 1.416599 7 1 0 -1.088853 2.444708 -0.012535 8 1 0 -2.649446 1.244133 -1.501980 9 1 0 -2.649195 -1.244647 -1.501805 10 1 0 -1.088423 -2.444690 -0.012072 11 1 0 -1.507682 -1.141611 2.167971 12 1 0 0.181214 1.183710 1.714921 13 1 0 0.181008 -1.183370 1.715565 14 1 0 -1.507306 1.142207 2.167944 15 6 0 0.758501 0.694527 -0.971073 16 8 0 1.815880 1.147919 -0.185865 17 6 0 2.404053 0.000060 0.418700 18 6 0 0.758509 -0.694694 -0.970918 19 1 0 0.506199 1.344452 -1.792324 20 1 0 3.487476 0.000042 0.240399 21 1 0 2.199786 0.000177 1.498214 22 1 0 0.506247 -1.344773 -1.792059 23 8 0 1.815882 -1.147923 -0.185608 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100593 1.0127518 0.9486921 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -2.256605554831 2.578600265516 0.147629191364 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 -2.256605554831 2.578600265516 0.147629191364 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 -2.256605554831 2.578600265516 0.147629191364 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.256605554831 2.578600265516 0.147629191364 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -3.986763733859 1.329855559365 -1.373291756261 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -3.986763733859 1.329855559365 -1.373291756261 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -3.986763733859 1.329855559365 -1.373291756261 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -3.986763733859 1.329855559365 -1.373291756261 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -3.986523553021 -1.330414978584 -1.373082330972 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -3.986523553021 -1.330414978584 -1.373082330972 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -3.986523553021 -1.330414978584 -1.373082330972 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -3.986523553021 -1.330414978584 -1.373082330972 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -2.256162657344 -2.578569025994 0.148074494365 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -2.256162657344 -2.578569025994 0.148074494365 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -2.256162657344 -2.578569025994 0.148074494365 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -2.256162657344 -2.578569025994 0.148074494365 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -1.497277972179 -1.471945774670 2.677342769332 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 -1.497277972179 -1.471945774670 2.677342769332 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 -1.497277972179 -1.471945774670 2.677342769332 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -1.497277972179 -1.471945774670 2.677342769332 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -1.497144304488 1.472582276842 2.676983565694 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 -1.497144304488 1.472582276842 2.676983565694 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 -1.497144304488 1.472582276842 2.676983565694 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -1.497144304488 1.472582276842 2.676983565694 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -2.057633969079 4.619828101035 -0.023687443899 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -2.057633969079 4.619828101035 -0.023687443899 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -5.006727542143 2.351070529551 -2.838331591313 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -5.006727542143 2.351070529551 -2.838331591313 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -5.006252280463 -2.352042319939 -2.837999843749 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -5.006252280463 -2.352042319939 -2.837999843749 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -2.056821309659 -4.619795247951 -0.022812996770 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -2.056821309659 -4.619795247951 -0.022812996770 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -2.849105275066 -2.157332574248 4.096871160107 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -2.849105275066 -2.157332574248 4.096871160107 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 0.342444777964 2.236887425052 3.240731665878 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 0.342444777964 2.236887425052 3.240731665878 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 0.342056169858 -2.236246071702 3.241947983079 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 0.342056169858 -2.236246071702 3.241947983079 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -2.848395459222 2.158458286910 4.096820193459 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -2.848395459222 2.158458286910 4.096820193459 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 1.433358656363 1.312465933571 -1.835061457052 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 1.433358656363 1.312465933571 -1.835061457052 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 1.433358656363 1.312465933571 -1.835061457052 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 1.433358656363 1.312465933571 -1.835061457052 0.8000000000D+00 0.1000000000D+01 Atom O16 Shell 45 S 6 bf 122 - 122 3.431515174963 2.169251709263 -0.351234034074 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 O16 Shell 46 SP 3 bf 123 - 126 3.431515174963 2.169251709263 -0.351234034074 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 O16 Shell 47 SP 1 bf 127 - 130 3.431515174963 2.169251709263 -0.351234034074 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O16 Shell 48 D 1 bf 131 - 136 3.431515174963 2.169251709263 -0.351234034074 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 4.543001192787 0.000113259267 0.791228893857 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 4.543001192787 0.000113259267 0.791228893857 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 4.543001192787 0.000113259267 0.791228893857 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 4.543001192787 0.000113259267 0.791228893857 0.8000000000D+00 0.1000000000D+01 Atom C18 Shell 53 S 6 bf 152 - 152 1.433374321401 -1.312781133148 -1.834769941471 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C18 Shell 54 SP 3 bf 153 - 156 1.433374321401 -1.312781133148 -1.834769941471 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C18 Shell 55 SP 1 bf 157 - 160 1.433374321401 -1.312781133148 -1.834769941471 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C18 Shell 56 D 1 bf 161 - 166 1.433374321401 -1.312781133148 -1.834769941471 0.8000000000D+00 0.1000000000D+01 Atom H19 Shell 57 S 3 bf 167 - 167 0.956576593374 2.540645869340 -3.387002202523 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 58 S 1 bf 168 - 168 0.956576593374 2.540645869340 -3.387002202523 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 59 S 3 bf 169 - 169 6.590373713049 0.000078790191 0.454288512398 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 60 S 1 bf 170 - 170 6.590373713049 0.000078790191 0.454288512398 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 61 S 3 bf 171 - 171 4.156993283684 0.000334959777 2.831214193632 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 62 S 1 bf 172 - 172 4.156993283684 0.000334959777 2.831214193632 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 63 S 3 bf 173 - 173 0.956669105124 -2.541252781312 -3.386500323827 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 64 S 1 bf 174 - 174 0.956669105124 -2.541252781312 -3.386500323827 0.1612777588D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 3.431520302986 -2.169260866726 -0.350748450877 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O23 Shell 66 SP 3 bf 176 - 179 3.431520302986 -2.169260866726 -0.350748450877 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O23 Shell 67 SP 1 bf 180 - 183 3.431520302986 -2.169260866726 -0.350748450877 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 3.431520302986 -2.169260866726 -0.350748450877 0.8000000000D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5347225021 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: "H:\Desktop\labs\year_3\Comp_TS\exercise\exercise 2\exo_TS_b3lyp_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668995 A.U. after 1 cycles NFock= 1 Conv=0.35D-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. 50 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.07D-10 3.72D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 7.13D-13 1.07D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 6.39D-16 3.58D-09. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 400 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 -1.01319 -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 0.11233 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 0.31362 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 0.95124 1.00794 1.01439 1.02295 Alpha virt. eigenvalues -- 1.02725 1.09209 1.09921 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 1.58530 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 2.62740 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76591 2.80390 2.86686 2.87995 2.94456 Alpha virt. eigenvalues -- 3.10576 3.13119 4.00622 4.10578 4.12767 Alpha virt. eigenvalues -- 4.25202 4.26809 4.36207 4.37018 4.44858 Alpha virt. eigenvalues -- 4.48935 4.64966 4.87452 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 1 1 C 1S -0.00002 0.00000 0.00004 -0.00011 -0.00023 2 2S -0.00015 -0.00003 0.00012 -0.00041 -0.00085 3 2PX 0.00001 0.00002 0.00003 -0.00010 -0.00008 4 2PY 0.00000 0.00000 -0.00006 0.00008 0.00015 5 2PZ 0.00000 0.00001 0.00003 -0.00003 -0.00010 6 3S 0.00115 0.00009 -0.00079 0.00147 0.00369 7 3PX -0.00003 -0.00012 -0.00019 0.00090 0.00076 8 3PY -0.00049 0.00002 0.00067 -0.00036 -0.00137 9 3PZ -0.00006 -0.00023 -0.00037 0.00000 -0.00002 10 4XX 0.00002 0.00001 0.00004 -0.00005 -0.00013 11 4YY -0.00002 -0.00001 0.00004 -0.00020 -0.00028 12 4ZZ -0.00002 0.00000 0.00003 -0.00012 -0.00020 13 4XY 0.00001 0.00001 0.00002 -0.00007 -0.00010 14 4XZ 0.00002 0.00000 -0.00003 -0.00009 -0.00012 15 4YZ 0.00000 0.00001 0.00002 0.00003 0.00005 16 2 C 1S 0.00002 0.00001 -0.00002 -0.00008 -0.00004 17 2S 0.00011 0.00003 -0.00007 -0.00010 -0.00006 18 2PX 0.00001 0.00000 -0.00002 -0.00007 -0.00005 19 2PY 0.00000 -0.00001 0.00005 0.00001 0.00000 20 2PZ -0.00002 -0.00001 0.00001 0.00003 -0.00001 21 3S -0.00117 -0.00011 0.00019 0.00041 -0.00110 22 3PX -0.00046 -0.00003 0.00024 -0.00002 -0.00054 23 3PY 0.00019 -0.00018 -0.00025 0.00017 0.00035 24 3PZ -0.00028 0.00003 0.00019 -0.00007 -0.00057 25 4XX 0.00001 0.00000 -0.00001 -0.00006 -0.00003 26 4YY 0.00002 0.00001 -0.00003 -0.00006 -0.00005 27 4ZZ 0.00004 0.00002 -0.00003 -0.00007 -0.00004 28 4XY 0.00000 -0.00001 -0.00001 0.00002 0.00001 29 4XZ -0.00002 -0.00001 0.00002 0.00000 0.00001 30 4YZ -0.00001 0.00000 0.00000 0.00006 0.00006 31 3 C 1S -0.00001 0.00002 -0.00002 -0.00009 0.00004 32 2S -0.00007 0.00009 -0.00007 -0.00010 0.00006 33 2PX 0.00000 0.00000 -0.00002 -0.00007 0.00005 34 2PY 0.00001 0.00001 -0.00005 -0.00001 0.00000 35 2PZ 0.00000 -0.00002 0.00001 0.00003 0.00001 36 3S 0.00083 -0.00082 0.00019 0.00040 0.00110 37 3PX 0.00034 -0.00031 0.00024 -0.00002 0.00054 38 3PY 0.00027 0.00002 0.00025 -0.00018 0.00035 39 3PZ 0.00024 -0.00015 0.00019 -0.00007 0.00056 40 4XX -0.00001 0.00001 -0.00001 -0.00006 0.00003 41 4YY -0.00001 0.00002 -0.00003 -0.00006 0.00005 42 4ZZ -0.00002 0.00004 -0.00003 -0.00007 0.00004 43 4XY 0.00001 0.00001 0.00001 -0.00002 0.00001 44 4XZ 0.00001 -0.00002 0.00002 0.00000 -0.00001 45 4YZ -0.00001 0.00001 0.00000 -0.00006 0.00006 46 4 C 1S 0.00002 -0.00002 0.00004 -0.00011 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0.00003 0.00005 189 4YZ 0.00016 0.00000 -0.00003 -0.00002 0.00001 166 167 168 169 170 166 4YZ 0.00192 167 19 H 1S 0.00004 0.21549 168 2S 0.00022 0.10062 0.12396 169 20 H 1S 0.00000 0.00000 0.00000 0.22350 170 2S -0.00001 0.00000 0.00008 0.11454 0.16572 171 21 H 1S 0.00000 0.00000 -0.00001 -0.00073 -0.01185 172 2S 0.00001 -0.00001 -0.00038 -0.01284 -0.04733 173 22 H 1S 0.00377 0.00000 -0.00015 0.00000 0.00000 174 2S 0.00064 -0.00015 0.00011 0.00000 0.00008 175 23 O 1S -0.00003 0.00000 0.00000 0.00000 0.00006 176 2S 0.00056 0.00000 0.00003 -0.00005 -0.00107 177 2PX 0.00116 0.00000 0.00010 -0.00023 -0.00553 178 2PY 0.00016 0.00000 0.00014 -0.00003 -0.00102 179 2PZ -0.00003 0.00000 -0.00001 0.00003 0.00091 180 3S 0.00085 0.00001 0.00029 -0.00165 -0.00220 181 3PX 0.00070 0.00002 0.00085 -0.00522 -0.02178 182 3PY 0.00045 0.00003 0.00122 -0.00040 -0.00266 183 3PZ 0.00002 0.00000 -0.00018 0.00076 0.00434 184 4XX -0.00001 0.00000 0.00000 0.00010 0.00072 185 4YY 0.00001 0.00000 0.00002 0.00000 -0.00028 186 4ZZ -0.00001 0.00000 -0.00001 -0.00001 -0.00023 187 4XY -0.00003 0.00000 0.00000 0.00003 -0.00009 188 4XZ 0.00000 0.00000 0.00000 0.00001 0.00002 189 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00001 171 172 173 174 175 171 21 H 1S 0.22401 172 2S 0.12138 0.19878 173 22 H 1S 0.00000 -0.00001 0.21549 174 2S -0.00001 -0.00038 0.10062 0.12396 175 23 O 1S 0.00000 0.00005 0.00000 0.00016 2.07557 176 2S -0.00004 -0.00073 -0.00006 -0.00225 -0.04159 177 2PX 0.00002 0.00089 -0.00004 -0.00058 0.00000 178 2PY -0.00003 -0.00090 -0.00001 -0.00012 0.00000 179 2PZ -0.00026 -0.00755 -0.00014 -0.00325 0.00000 180 3S -0.00186 -0.00585 -0.00308 -0.01369 -0.04102 181 3PX 0.00062 0.00419 -0.00017 0.00034 0.00000 182 3PY -0.00064 -0.00312 -0.00010 -0.00030 0.00000 183 3PZ -0.00614 -0.03002 -0.00288 -0.01157 0.00000 184 4XX -0.00001 -0.00022 0.00003 0.00011 -0.00051 185 4YY 0.00000 -0.00014 0.00000 0.00015 -0.00042 186 4ZZ 0.00009 0.00078 0.00008 0.00047 -0.00047 187 4XY 0.00000 0.00002 0.00001 0.00002 0.00000 188 4XZ 0.00001 0.00003 0.00006 0.00007 0.00000 189 4YZ 0.00003 -0.00016 0.00001 0.00004 0.00000 176 177 178 179 180 176 2S 0.50359 177 2PX 0.00000 0.64791 178 2PY 0.00000 0.00000 0.66560 179 2PZ 0.00000 0.00000 0.00000 0.71652 180 3S 0.45246 0.00000 0.00000 0.00000 0.75618 181 3PX 0.00000 0.20361 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.21181 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.23212 0.00000 184 4XX -0.00156 0.00000 0.00000 0.00000 -0.00294 185 4YY -0.00456 0.00000 0.00000 0.00000 -0.01283 186 4ZZ -0.00299 0.00000 0.00000 0.00000 -0.00451 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 182 183 184 185 181 3PX 0.26578 182 3PY 0.00000 0.26979 183 3PZ 0.00000 0.00000 0.30851 184 4XX 0.00000 0.00000 0.00000 0.00104 185 4YY 0.00000 0.00000 0.00000 -0.00011 0.00294 186 4ZZ 0.00000 0.00000 0.00000 0.00001 -0.00008 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 187 188 189 186 4ZZ 0.00079 187 4XY 0.00000 0.00161 188 4XZ 0.00000 0.00000 0.00045 189 4YZ 0.00000 0.00000 0.00000 0.00151 Gross orbital populations: 1 1 1 C 1S 1.99262 2 2S 0.70383 3 2PX 0.61235 4 2PY 0.72536 5 2PZ 0.68244 6 3S 0.59618 7 3PX 0.32768 8 3PY 0.24310 9 3PZ 0.25796 10 4XX -0.01515 11 4YY 0.01157 12 4ZZ -0.00535 13 4XY 0.00395 14 4XZ 0.00662 15 4YZ 0.00631 16 2 C 1S 1.99191 17 2S 0.70501 18 2PX 0.64895 19 2PY 0.74796 20 2PZ 0.68314 21 3S 0.50002 22 3PX 0.32197 23 3PY 0.20202 24 3PZ 0.30110 25 4XX -0.01176 26 4YY 0.00154 27 4ZZ -0.00528 28 4XY 0.00869 29 4XZ 0.00540 30 4YZ 0.00997 31 3 C 1S 1.99191 32 2S 0.70501 33 2PX 0.64895 34 2PY 0.74795 35 2PZ 0.68316 36 3S 0.50002 37 3PX 0.32195 38 3PY 0.20204 39 3PZ 0.30110 40 4XX -0.01176 41 4YY 0.00155 42 4ZZ -0.00528 43 4XY 0.00869 44 4XZ 0.00540 45 4YZ 0.00997 46 4 C 1S 1.99262 47 2S 0.70383 48 2PX 0.61237 49 2PY 0.72535 50 2PZ 0.68244 51 3S 0.59620 52 3PX 0.32767 53 3PY 0.24311 54 3PZ 0.25795 55 4XX -0.01515 56 4YY 0.01157 57 4ZZ -0.00535 58 4XY 0.00395 59 4XZ 0.00662 60 4YZ 0.00631 61 5 C 1S 1.99220 62 2S 0.68132 63 2PX 0.72499 64 2PY 0.68460 65 2PZ 0.69614 66 3S 0.58934 67 3PX 0.33283 68 3PY 0.27009 69 3PZ 0.28728 70 4XX 0.00505 71 4YY -0.00217 72 4ZZ -0.00062 73 4XY 0.00716 74 4XZ 0.00969 75 4YZ 0.00762 76 6 C 1S 1.99220 77 2S 0.68132 78 2PX 0.72499 79 2PY 0.68460 80 2PZ 0.69614 81 3S 0.58935 82 3PX 0.33284 83 3PY 0.27010 84 3PZ 0.28727 85 4XX 0.00505 86 4YY -0.00217 87 4ZZ -0.00062 88 4XY 0.00716 89 4XZ 0.00968 90 4YZ 0.00762 91 7 H 1S 0.53359 92 2S 0.34361 93 8 H 1S 0.53307 94 2S 0.35110 95 9 H 1S 0.53307 96 2S 0.35110 97 10 H 1S 0.53359 98 2S 0.34361 99 11 H 1S 0.52953 100 2S 0.32409 101 12 H 1S 0.53199 102 2S 0.32146 103 13 H 1S 0.53199 104 2S 0.32148 105 14 H 1S 0.52953 106 2S 0.32410 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 O 1S 1.99234 123 2S 0.89932 124 2PX 0.93697 125 2PY 0.96358 126 2PZ 1.01234 127 3S 1.00625 128 3PX 0.52123 129 3PY 0.55961 130 3PZ 0.56877 131 4XX 0.00128 132 4YY -0.00122 133 4ZZ -0.00484 134 4XY 0.00765 135 4XZ 0.00371 136 4YZ 0.00696 137 17 C 1S 1.99193 138 2S 0.70992 139 2PX 0.73003 140 2PY 0.53059 141 2PZ 0.72491 142 3S 0.45533 143 3PX 0.24766 144 3PY 0.09849 145 3PZ 0.23699 146 4XX 0.01406 147 4YY 0.00335 148 4ZZ 0.01373 149 4XY 0.01768 150 4XZ 0.00681 151 4YZ 0.01937 152 18 C 1S 1.99219 153 2S 0.70394 154 2PX 0.59316 155 2PY 0.75710 156 2PZ 0.65429 157 3S 0.49498 158 3PX 0.25385 159 3PY 0.17400 160 3PZ 0.26763 161 4XX -0.00742 162 4YY 0.00527 163 4ZZ -0.00003 164 4XY 0.01112 165 4XZ 0.01091 166 4YZ 0.01425 167 19 H 1S 0.52970 168 2S 0.30213 169 20 H 1S 0.54013 170 2S 0.30933 171 21 H 1S 0.54161 172 2S 0.31784 173 22 H 1S 0.52971 174 2S 0.30213 175 23 O 1S 1.99234 176 2S 0.89932 177 2PX 0.93698 178 2PY 0.96356 179 2PZ 1.01236 180 3S 1.00625 181 3PX 0.52123 182 3PY 0.55959 183 3PZ 0.56879 184 4XX 0.00128 185 4YY -0.00122 186 4ZZ -0.00484 187 4XY 0.00765 188 4XZ 0.00371 189 4YZ 0.00696 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.999249 0.553433 -0.043943 -0.022711 -0.033027 0.374478 2 C 0.553433 4.906198 0.509929 -0.043944 -0.031229 -0.023519 3 C -0.043943 0.509929 4.906265 0.553401 -0.023518 -0.031232 4 C -0.022711 -0.043944 0.553401 4.999289 0.374473 -0.033020 5 C -0.033027 -0.031229 -0.023518 0.374473 5.060580 0.333679 6 C 0.374478 -0.023519 -0.031232 -0.033020 0.333679 5.060600 7 H 0.361913 -0.042415 0.007379 0.000137 0.005215 -0.051200 8 H -0.052126 0.367130 -0.051752 0.006077 -0.000156 0.005698 9 H 0.006077 -0.051750 0.367131 -0.052128 0.005698 -0.000156 10 H 0.000137 0.007379 -0.042416 0.361915 -0.051199 0.005215 11 H 0.002383 0.001689 -0.005866 -0.039438 0.375820 -0.034060 12 H -0.033822 0.003492 0.001074 0.001387 -0.027675 0.352741 13 H 0.001390 0.001073 0.003494 -0.033811 0.352751 -0.027677 14 H -0.039430 -0.005860 0.001687 0.002385 -0.034061 0.375818 15 C 0.109651 -0.016885 -0.022839 -0.006325 -0.014423 -0.004115 16 O -0.010794 0.000580 0.000474 -0.000389 0.000321 -0.004502 17 C 0.000260 -0.000126 -0.000126 0.000260 -0.000448 -0.000449 18 C -0.006325 -0.022830 -0.016903 0.109668 -0.004126 -0.014419 19 H -0.018622 -0.004214 0.002107 0.001041 0.000286 0.000460 20 H -0.000074 0.000006 0.000006 -0.000074 0.000066 0.000065 21 H 0.000715 -0.000062 -0.000062 0.000715 0.000521 0.000523 22 H 0.001041 0.002106 -0.004215 -0.018631 0.000462 0.000286 23 O -0.000388 0.000474 0.000580 -0.010799 -0.004492 0.000320 7 8 9 10 11 12 1 C 0.361913 -0.052126 0.006077 0.000137 0.002383 -0.033822 2 C -0.042415 0.367130 -0.051750 0.007379 0.001689 0.003492 3 C 0.007379 -0.051752 0.367131 -0.042416 -0.005866 0.001074 4 C 0.000137 0.006077 -0.052128 0.361915 -0.039438 0.001387 5 C 0.005215 -0.000156 0.005698 -0.051199 0.375820 -0.027675 6 C -0.051200 0.005698 -0.000156 0.005215 -0.034060 0.352741 7 H 0.613633 -0.007995 -0.000145 -0.000004 -0.000112 -0.000665 8 H -0.007995 0.624219 -0.007408 -0.000145 -0.000001 -0.000199 9 H -0.000145 -0.007408 0.624218 -0.007994 -0.000050 0.000017 10 H -0.000004 -0.000145 -0.007994 0.613631 -0.000655 -0.000156 11 H -0.000112 -0.000001 -0.000050 -0.000655 0.602093 0.004406 12 H -0.000665 -0.000199 0.000017 -0.000156 0.004406 0.605954 13 H -0.000156 0.000017 -0.000199 -0.000667 -0.042566 -0.012412 14 H -0.000657 -0.000050 -0.000001 -0.000112 -0.012447 -0.042571 15 C -0.008900 0.000631 -0.000074 0.001100 0.000341 -0.010515 16 O 0.000523 -0.000014 0.000001 -0.000011 -0.000028 0.013086 17 C -0.000038 0.000000 0.000000 -0.000038 -0.000014 -0.000292 18 C 0.001099 -0.000074 0.000631 -0.008905 0.002065 0.000553 19 H -0.000379 0.000298 0.000020 -0.000034 0.000003 0.000523 20 H 0.000000 0.000000 0.000000 0.000000 -0.000002 0.000259 21 H 0.000009 0.000000 0.000000 0.000009 0.000088 -0.001806 22 H -0.000034 0.000020 0.000298 -0.000381 -0.000059 -0.000050 23 O -0.000011 0.000001 -0.000014 0.000524 0.000029 0.000124 13 14 15 16 17 18 1 C 0.001390 -0.039430 0.109651 -0.010794 0.000260 -0.006325 2 C 0.001073 -0.005860 -0.016885 0.000580 -0.000126 -0.022830 3 C 0.003494 0.001687 -0.022839 0.000474 -0.000126 -0.016903 4 C -0.033811 0.002385 -0.006325 -0.000389 0.000260 0.109668 5 C 0.352751 -0.034061 -0.014423 0.000321 -0.000448 -0.004126 6 C -0.027677 0.375818 -0.004115 -0.004502 -0.000449 -0.014419 7 H -0.000156 -0.000657 -0.008900 0.000523 -0.000038 0.001099 8 H 0.000017 -0.000050 0.000631 -0.000014 0.000000 -0.000074 9 H -0.000199 -0.000001 -0.000074 0.000001 0.000000 0.000631 10 H -0.000667 -0.000112 0.001100 -0.000011 -0.000038 -0.008905 11 H -0.042566 -0.012447 0.000341 -0.000028 -0.000014 0.002065 12 H -0.012412 -0.042571 -0.010515 0.013086 -0.000292 0.000553 13 H 0.605942 0.004404 0.000554 0.000123 -0.000291 -0.010500 14 H 0.004404 0.602097 0.002064 0.000029 -0.000014 0.000341 15 C 0.000554 0.002064 4.923717 0.230650 -0.058174 0.490221 16 O 0.000123 0.000029 0.230650 8.190559 0.255652 -0.039178 17 C -0.000291 -0.000014 -0.058174 0.255652 4.669072 -0.058176 18 C -0.010500 0.000341 0.490221 -0.039178 -0.058176 4.923714 19 H -0.000050 -0.000059 0.381031 -0.036732 0.005649 -0.042178 20 H 0.000259 -0.000002 0.003983 -0.035468 0.366228 0.003982 21 H -0.001802 0.000088 0.004888 -0.050947 0.360618 0.004888 22 H 0.000522 0.000003 -0.042178 0.002500 0.005649 0.381034 23 O 0.013072 -0.000028 -0.039176 -0.042486 0.255656 0.230647 19 20 21 22 23 1 C -0.018622 -0.000074 0.000715 0.001041 -0.000388 2 C -0.004214 0.000006 -0.000062 0.002106 0.000474 3 C 0.002107 0.000006 -0.000062 -0.004215 0.000580 4 C 0.001041 -0.000074 0.000715 -0.018631 -0.010799 5 C 0.000286 0.000066 0.000521 0.000462 -0.004492 6 C 0.000460 0.000065 0.000523 0.000286 0.000320 7 H -0.000379 0.000000 0.000009 -0.000034 -0.000011 8 H 0.000298 0.000000 0.000000 0.000020 0.000001 9 H 0.000020 0.000000 0.000000 0.000298 -0.000014 10 H -0.000034 0.000000 0.000009 -0.000381 0.000524 11 H 0.000003 -0.000002 0.000088 -0.000059 0.000029 12 H 0.000523 0.000259 -0.001806 -0.000050 0.000124 13 H -0.000050 0.000259 -0.001802 0.000522 0.013072 14 H -0.000059 -0.000002 0.000088 0.000003 -0.000028 15 C 0.381031 0.003983 0.004888 -0.042178 -0.039176 16 O -0.036732 -0.035468 -0.050947 0.002500 -0.042486 17 C 0.005649 0.366228 0.360618 0.005649 0.255656 18 C -0.042178 0.003982 0.004888 0.381034 0.230647 19 H 0.540690 0.000081 -0.000394 -0.000192 0.002500 20 H 0.000081 0.618287 -0.072751 0.000081 -0.035469 21 H -0.000394 -0.072751 0.665551 -0.000394 -0.050949 22 H -0.000192 0.000081 -0.000394 0.540700 -0.036732 23 O 0.002500 -0.035469 -0.050949 -0.036732 8.190573 Mulliken charges: 1 1 C -0.149465 2 C -0.110655 3 C -0.110653 4 C -0.149478 5 C -0.285516 6 C -0.285534 7 H 0.122802 8 H 0.115828 9 H 0.115826 10 H 0.122808 11 H 0.146382 12 H 0.146545 13 H 0.146531 14 H 0.146374 15 C 0.074774 16 O -0.473951 17 C 0.199143 18 C 0.074773 19 H 0.168163 20 H 0.150538 21 H 0.140552 22 H 0.168165 23 O -0.473953 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.026664 2 C 0.005173 3 C 0.005174 4 C -0.026669 5 C 0.007397 6 C 0.007386 15 C 0.242938 16 O -0.473951 17 C 0.490232 18 C 0.242937 23 O -0.473953 APT charges: 1 1 C 0.123490 2 C -0.099144 3 C -0.099232 4 C 0.123538 5 C 0.068950 6 C 0.068938 7 H -0.027094 8 H 0.001912 9 H 0.001912 10 H -0.027086 11 H -0.041898 12 H -0.021292 13 H -0.021304 14 H -0.041896 15 C 0.345744 16 O -0.678530 17 C 0.788417 18 C 0.345730 19 H 0.008172 20 H -0.078333 21 H -0.070689 22 H 0.008168 23 O -0.678474 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.096396 2 C -0.097232 3 C -0.097320 4 C 0.096452 5 C 0.005748 6 C 0.005750 15 C 0.353916 16 O -0.678530 17 C 0.639394 18 C 0.353898 23 O -0.678474 Electronic spatial extent (au): = 1462.8661 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2910 Y= -0.0001 Z= -0.2503 Tot= 0.3839 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0620 YY= -66.2574 ZZ= -61.0980 XY= -0.0001 XZ= 2.5925 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5896 YY= -1.7849 ZZ= 3.3745 XY= -0.0001 XZ= 2.5925 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3308 YYY= -0.0014 ZZZ= -4.5902 XYY= -4.5858 XXY= 0.0013 XXZ= 2.3238 XZZ= 4.2927 YZZ= 0.0003 YYZ= -4.6297 XYZ= 0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3308 YYYY= -454.0204 ZZZZ= -400.8114 XXXY= 0.0009 XXXZ= 25.2475 YYYX= -0.0022 YYYZ= 0.0012 ZZZX= -1.4230 ZZZY= -0.0020 XXYY= -270.3033 XXZZ= -230.4581 YYZZ= -137.0173 XXYZ= 0.0020 YYXZ= 2.4754 ZZXY= -0.0008 N-N= 6.505347225021D+02 E-N=-2.466037939271D+03 KE= 4.958567281238D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176836 29.026217 2 O -19.176831 29.026285 3 O -10.292296 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 15.889177 10 O -10.169364 15.876087 11 O -10.168862 15.885789 12 O -1.107169 2.296507 13 O -1.013195 2.785728 14 O -0.829084 1.400527 15 O -0.765909 1.721682 16 O -0.733696 1.473755 17 O -0.728678 1.513929 18 O -0.643757 1.895235 19 O -0.614529 1.756531 20 O -0.603989 1.457207 21 O -0.584676 1.408521 22 O -0.532374 1.336076 23 O -0.511541 1.178821 24 O -0.494177 0.996033 25 O -0.470196 1.352490 26 O -0.446711 1.573918 27 O -0.443553 1.143035 28 O -0.441043 1.573755 29 O -0.405580 1.357447 30 O -0.397903 1.212973 31 O -0.389635 1.719105 32 O -0.384147 1.292318 33 O -0.373291 1.575185 34 O -0.355256 2.366501 35 O -0.348819 1.413679 36 O -0.328580 1.796955 37 O -0.319425 1.470152 38 O -0.317080 1.391308 39 O -0.286259 1.368461 40 O -0.198006 1.279522 41 O -0.185597 1.798739 42 V -0.006986 1.479531 43 V 0.010188 1.673712 44 V 0.083786 0.940081 45 V 0.112325 0.984515 46 V 0.119133 1.770404 47 V 0.122466 1.842631 48 V 0.123157 0.999987 49 V 0.135170 1.073435 50 V 0.144243 1.535425 51 V 0.145258 1.041202 52 V 0.163942 1.653367 53 V 0.171442 1.388393 54 V 0.177647 1.367801 55 V 0.192701 1.270978 56 V 0.197771 2.353377 57 V 0.203001 1.219664 58 V 0.228887 1.314360 59 V 0.236117 1.143582 60 V 0.242721 1.412677 61 V 0.249115 1.439826 62 V 0.304389 1.683471 63 V 0.313625 1.479594 64 V 0.326617 1.752316 65 V 0.370133 2.525627 66 V 0.432158 1.929585 67 V 0.473981 1.814292 68 V 0.477971 1.842659 69 V 0.491401 1.616043 70 V 0.508307 2.036391 71 V 0.523167 2.095518 72 V 0.546532 2.522550 73 V 0.547871 1.755755 74 V 0.548668 2.108093 75 V 0.568907 2.371580 76 V 0.579344 2.171922 77 V 0.607435 2.323819 78 V 0.613354 1.950983 79 V 0.618225 1.942441 80 V 0.636306 2.358908 81 V 0.663090 2.521668 82 V 0.678634 2.532045 83 V 0.712830 2.399503 84 V 0.722927 2.418487 85 V 0.740942 2.512549 86 V 0.751900 2.579566 87 V 0.775363 2.174643 88 V 0.795747 2.393704 89 V 0.798773 2.614825 90 V 0.810710 2.532996 91 V 0.828474 2.500812 92 V 0.842110 2.285803 93 V 0.854432 2.766063 94 V 0.864505 2.706409 95 V 0.880606 2.597073 96 V 0.884448 2.489266 97 V 0.885197 2.710964 98 V 0.887089 2.868297 99 V 0.898056 2.577241 100 V 0.913855 2.700552 101 V 0.937166 2.656035 102 V 0.940303 2.589412 103 V 0.951236 2.714940 104 V 1.007937 2.256275 105 V 1.014390 2.336361 106 V 1.022948 2.836207 107 V 1.027250 2.464875 108 V 1.092088 3.076118 109 V 1.099205 2.654198 110 V 1.114140 2.823565 111 V 1.149207 2.616014 112 V 1.151874 2.999898 113 V 1.189464 2.470873 114 V 1.204054 2.548153 115 V 1.251267 2.394756 116 V 1.264388 2.522645 117 V 1.367264 2.620158 118 V 1.370460 2.851780 119 V 1.398335 2.557562 120 V 1.427040 2.655115 121 V 1.432163 2.569741 122 V 1.438601 2.643858 123 V 1.475739 2.604534 124 V 1.492042 2.727378 125 V 1.526425 2.731801 126 V 1.585296 2.729111 127 V 1.639988 2.848133 128 V 1.661094 2.867849 129 V 1.720442 2.847306 130 V 1.723417 2.956482 131 V 1.758450 2.890036 132 V 1.770892 3.084050 133 V 1.794190 3.089685 134 V 1.860007 3.080342 135 V 1.877782 3.223057 136 V 1.885342 3.369060 137 V 1.908422 3.243950 138 V 1.935620 3.247706 139 V 1.958247 3.419447 140 V 1.976521 3.549610 141 V 1.978379 3.699633 142 V 1.981014 3.551413 143 V 2.000535 3.502415 144 V 2.019366 3.666485 145 V 2.041607 3.521291 146 V 2.088899 3.490911 147 V 2.120238 3.689760 148 V 2.140827 3.517956 149 V 2.160189 3.640539 150 V 2.230128 3.505997 151 V 2.254877 3.549650 152 V 2.262028 3.557637 153 V 2.279913 3.600190 154 V 2.291931 3.680225 155 V 2.309614 3.817492 156 V 2.318550 3.601920 157 V 2.371170 3.779161 158 V 2.401507 3.844963 159 V 2.434357 3.875081 160 V 2.448087 3.771394 161 V 2.451442 3.854192 162 V 2.484078 3.927507 163 V 2.522246 3.909226 164 V 2.545380 4.007370 165 V 2.598900 4.362534 166 V 2.627404 4.427862 167 V 2.645181 4.262201 168 V 2.675687 4.223225 169 V 2.692959 4.304452 170 V 2.694419 4.369061 171 V 2.736159 4.291616 172 V 2.765915 4.303023 173 V 2.803898 4.577674 174 V 2.866864 4.485886 175 V 2.879951 4.651923 176 V 2.944564 4.768116 177 V 3.105761 4.916550 178 V 3.131189 4.838727 179 V 4.006221 10.862462 180 V 4.105776 10.794555 181 V 4.127667 10.147715 182 V 4.252022 10.394601 183 V 4.268090 10.250240 184 V 4.362069 10.479367 185 V 4.370179 10.258846 186 V 4.448583 10.340599 187 V 4.489350 10.367748 188 V 4.649656 10.705344 189 V 4.874521 11.552623 Total kinetic energy from orbitals= 4.958567281238D+02 Exact polarizability: 121.186 0.000 96.577 6.401 0.000 86.090 Approx polarizability: 204.011 0.004 180.117 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 --- -528.8216 -6.6115 0.0007 0.0008 0.0012 1.1687 Low frequencies --- 12.4768 98.5349 123.3709 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.5931412 5.1133332 9.0022763 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 -- -528.8215 98.5302 123.3674 Red. masses -- 6.9481 4.2689 2.4727 Frc consts -- 1.1448 0.0244 0.0222 IR Inten -- 0.4122 0.0098 10.1089 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 -0.08 -0.14 -0.19 0.06 -0.01 -0.01 0.00 -0.03 2 6 0.01 -0.06 -0.03 -0.08 -0.09 -0.02 -0.02 0.00 -0.02 3 6 0.01 0.06 -0.03 0.08 -0.09 0.02 -0.02 0.00 -0.02 4 6 0.33 0.08 -0.14 0.19 0.06 0.01 -0.01 0.00 -0.03 5 6 0.00 0.00 0.02 0.07 0.15 0.02 0.03 0.00 -0.04 6 6 0.00 0.00 0.02 -0.07 0.15 -0.02 0.03 0.00 -0.04 7 1 0.16 -0.06 -0.05 -0.31 0.06 -0.07 -0.02 0.00 -0.03 8 1 -0.16 0.01 0.14 -0.14 -0.17 -0.03 -0.03 0.00 -0.01 9 1 -0.16 -0.01 0.14 0.14 -0.17 0.03 -0.03 0.00 -0.01 10 1 0.16 0.06 -0.05 0.31 0.06 0.07 -0.01 0.00 -0.03 11 1 -0.11 -0.02 -0.10 0.07 0.10 -0.02 0.06 -0.01 -0.02 12 1 -0.03 -0.01 0.14 -0.09 0.24 -0.08 0.04 -0.01 -0.08 13 1 -0.03 0.01 0.14 0.09 0.24 0.08 0.04 0.01 -0.08 14 1 -0.11 0.02 -0.10 -0.07 0.10 0.02 0.06 0.01 -0.02 15 6 -0.28 0.10 0.20 0.05 0.06 0.06 0.00 0.00 0.02 16 8 -0.03 -0.02 -0.03 0.03 -0.08 0.15 -0.09 0.01 0.13 17 6 -0.04 0.00 -0.01 0.00 -0.18 0.00 0.18 0.00 -0.15 18 6 -0.28 -0.10 0.20 -0.05 0.06 -0.06 0.00 0.00 0.02 19 1 0.23 -0.15 -0.19 0.07 0.18 0.15 0.04 0.00 0.01 20 1 -0.04 0.00 -0.01 0.00 -0.18 0.00 0.11 0.00 -0.63 21 1 -0.04 0.00 -0.01 0.00 -0.30 0.00 0.67 0.00 -0.06 22 1 0.23 0.15 -0.19 -0.07 0.18 -0.15 0.04 0.00 0.01 23 8 -0.03 0.02 -0.03 -0.03 -0.08 -0.15 -0.09 -0.01 0.13 4 5 6 A A A Frequencies -- 135.1427 173.0651 200.1009 Red. masses -- 4.5151 4.0357 1.8497 Frc consts -- 0.0486 0.0712 0.0436 IR Inten -- 0.0262 0.4419 0.0462 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 -0.07 -0.16 0.04 0.00 -0.06 0.00 0.02 0.01 2 6 0.08 -0.02 -0.08 -0.05 0.00 0.06 0.02 0.03 -0.02 3 6 -0.08 -0.02 0.08 -0.05 0.00 0.06 -0.02 0.03 0.02 4 6 -0.21 -0.07 0.16 0.04 0.00 -0.06 0.00 0.02 -0.01 5 6 0.03 0.01 0.05 0.21 0.00 -0.11 0.16 -0.01 -0.05 6 6 -0.03 0.01 -0.05 0.21 0.00 -0.11 -0.16 -0.01 0.05 7 1 0.28 -0.08 -0.22 0.04 0.00 -0.07 0.03 0.01 0.02 8 1 0.16 -0.05 -0.15 -0.15 0.00 0.13 0.06 0.02 -0.06 9 1 -0.16 -0.05 0.15 -0.15 0.00 0.13 -0.06 0.02 0.06 10 1 -0.28 -0.08 0.22 0.04 0.00 -0.07 -0.03 0.01 -0.02 11 1 0.20 0.04 0.23 0.30 0.01 -0.02 0.42 -0.21 0.10 12 1 -0.10 0.05 0.13 0.24 0.02 -0.23 -0.31 0.16 0.31 13 1 0.10 0.05 -0.13 0.24 -0.02 -0.23 0.31 0.16 -0.31 14 1 -0.20 0.04 -0.23 0.30 -0.01 -0.02 -0.42 -0.21 -0.10 15 6 -0.06 0.07 0.09 0.02 0.00 -0.09 0.01 -0.02 0.00 16 8 -0.08 0.02 0.18 -0.12 0.00 0.09 0.04 -0.01 -0.05 17 6 0.00 -0.02 0.00 -0.19 0.00 0.16 0.00 0.00 0.00 18 6 0.06 0.07 -0.09 0.02 0.00 -0.09 -0.01 -0.02 0.00 19 1 0.09 0.09 0.06 0.09 0.01 -0.10 0.00 -0.03 -0.01 20 1 0.00 0.06 0.00 -0.17 0.00 0.27 0.00 -0.05 0.00 21 1 0.00 -0.21 0.00 -0.30 0.00 0.13 0.00 0.05 0.00 22 1 -0.09 0.09 -0.06 0.09 -0.01 -0.10 0.00 -0.03 0.01 23 8 0.08 0.02 -0.18 -0.12 0.00 0.09 -0.04 -0.01 0.05 7 8 9 A A A Frequencies -- 244.2593 278.3731 369.6636 Red. masses -- 6.9577 4.5427 3.0234 Frc consts -- 0.2446 0.2074 0.2434 IR Inten -- 0.3912 0.2550 0.6309 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.10 0.08 0.05 0.01 0.10 0.12 -0.01 -0.04 2 6 -0.02 0.12 0.03 0.25 0.00 -0.08 -0.04 0.00 0.12 3 6 0.02 0.12 -0.03 0.25 0.00 -0.08 -0.04 0.00 0.12 4 6 0.06 0.10 -0.08 0.05 -0.01 0.10 0.12 0.01 -0.04 5 6 0.04 0.08 -0.05 0.00 0.00 0.11 -0.13 0.00 0.04 6 6 -0.04 0.08 0.05 0.00 0.00 0.11 -0.13 0.00 0.04 7 1 0.00 0.09 0.06 0.08 0.01 0.12 0.20 -0.03 -0.08 8 1 -0.02 0.14 0.05 0.46 0.00 -0.23 -0.15 -0.02 0.18 9 1 0.02 0.14 -0.05 0.46 0.00 -0.23 -0.15 0.02 0.18 10 1 0.00 0.09 -0.06 0.08 -0.01 0.12 0.20 0.03 -0.08 11 1 0.05 0.00 -0.07 -0.02 -0.01 0.09 -0.32 0.00 -0.15 12 1 -0.05 0.10 0.06 -0.01 0.00 0.14 -0.19 -0.01 0.28 13 1 0.05 0.10 -0.06 -0.01 0.00 0.14 -0.19 0.01 0.28 14 1 -0.05 0.00 0.07 -0.02 0.01 0.09 -0.32 0.00 -0.15 15 6 -0.12 -0.25 0.00 -0.05 -0.01 -0.12 0.12 0.00 -0.16 16 8 -0.31 -0.06 0.10 -0.17 0.01 0.01 -0.03 0.01 0.03 17 6 0.00 0.05 0.00 -0.13 0.00 -0.05 0.00 0.00 -0.01 18 6 0.12 -0.25 0.00 -0.05 0.01 -0.12 0.12 0.00 -0.16 19 1 -0.22 -0.31 -0.01 -0.08 0.03 -0.07 0.18 0.01 -0.17 20 1 0.00 0.35 0.00 -0.14 0.00 -0.13 -0.01 0.00 -0.07 21 1 0.00 -0.08 0.00 -0.04 0.00 -0.04 0.05 0.00 0.00 22 1 0.22 -0.31 0.01 -0.08 -0.03 -0.07 0.18 -0.01 -0.17 23 8 0.31 -0.06 -0.10 -0.17 -0.01 0.01 -0.03 -0.01 0.03 10 11 12 A A A Frequencies -- 507.8230 539.4787 592.9145 Red. masses -- 4.7176 4.0280 3.8952 Frc consts -- 0.7168 0.6907 0.8068 IR Inten -- 6.5666 0.8390 0.0385 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.05 -0.02 0.02 -0.03 0.14 -0.10 0.04 -0.01 2 6 -0.14 -0.04 0.20 0.21 -0.14 0.00 0.04 0.06 -0.16 3 6 0.14 -0.04 -0.20 -0.21 -0.14 0.00 -0.04 0.06 0.16 4 6 -0.11 -0.05 0.02 -0.02 -0.03 -0.14 0.11 0.03 0.01 5 6 -0.02 0.11 -0.05 -0.03 0.15 -0.16 0.01 -0.06 0.04 6 6 0.02 0.11 0.05 0.03 0.15 0.16 -0.01 -0.06 -0.04 7 1 -0.03 -0.03 -0.06 -0.01 -0.05 -0.10 0.05 0.02 0.02 8 1 -0.31 0.03 0.37 0.45 -0.05 -0.11 0.18 -0.04 -0.33 9 1 0.31 0.03 -0.37 -0.45 -0.05 0.11 -0.18 -0.04 0.33 10 1 0.03 -0.03 0.06 0.01 -0.05 0.10 -0.05 0.02 -0.02 11 1 0.10 0.10 0.06 -0.09 0.09 -0.25 -0.17 -0.03 -0.11 12 1 -0.02 0.10 0.17 0.08 0.09 0.12 0.05 -0.08 -0.25 13 1 0.02 0.10 -0.17 -0.08 0.09 -0.12 -0.05 -0.08 0.25 14 1 -0.10 0.10 -0.06 0.09 0.09 0.25 0.17 -0.03 0.11 15 6 -0.20 0.00 0.17 0.00 0.00 0.03 -0.19 0.00 0.18 16 8 0.06 -0.03 -0.06 0.01 0.01 -0.01 0.05 -0.03 -0.06 17 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 18 6 0.20 0.00 -0.17 0.00 0.00 -0.03 0.19 0.00 -0.18 19 1 -0.13 -0.03 0.12 -0.10 0.05 0.11 -0.24 0.04 0.23 20 1 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.01 0.00 22 1 0.13 -0.03 -0.12 0.10 0.05 -0.11 0.24 0.04 -0.23 23 8 -0.06 -0.03 0.06 -0.01 0.01 0.01 -0.05 -0.03 0.06 13 14 15 A A A Frequencies -- 595.6407 707.3967 745.7544 Red. masses -- 5.4318 1.2350 5.6443 Frc consts -- 1.1354 0.3641 1.8495 IR Inten -- 0.8944 31.5965 1.8726 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.31 -0.02 0.01 -0.05 -0.01 0.01 -0.01 -0.01 2 6 0.14 0.03 0.17 -0.04 0.02 0.04 0.03 -0.01 -0.04 3 6 0.14 -0.03 0.17 -0.04 -0.02 0.04 0.03 0.01 -0.04 4 6 0.02 -0.31 -0.02 0.01 0.05 -0.01 0.01 0.01 -0.01 5 6 -0.05 -0.05 -0.20 0.00 0.00 -0.02 0.02 0.01 0.00 6 6 -0.05 0.05 -0.20 0.00 0.00 -0.02 0.02 -0.01 0.00 7 1 0.04 0.30 -0.09 0.39 -0.11 -0.24 -0.20 0.02 0.13 8 1 0.03 -0.21 0.08 0.31 -0.03 -0.24 -0.27 0.07 0.22 9 1 0.03 0.21 0.08 0.31 0.03 -0.24 -0.27 -0.07 0.22 10 1 0.04 -0.30 -0.09 0.39 0.11 -0.24 -0.20 -0.02 0.13 11 1 -0.14 0.11 -0.20 -0.01 0.01 -0.02 -0.05 0.04 -0.05 12 1 -0.09 -0.04 0.04 0.00 0.02 -0.02 -0.03 0.04 0.07 13 1 -0.09 0.04 0.04 0.00 -0.02 -0.02 -0.03 -0.04 0.07 14 1 -0.14 -0.11 -0.20 -0.01 -0.01 -0.02 -0.05 -0.04 -0.05 15 6 -0.05 -0.02 0.07 0.01 -0.02 0.03 0.09 0.02 0.09 16 8 -0.01 0.00 -0.01 -0.01 0.04 0.00 0.00 0.36 0.00 17 6 -0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.13 0.00 -0.13 18 6 -0.05 0.02 0.07 0.01 0.02 0.03 0.09 -0.02 0.09 19 1 -0.20 0.00 0.14 -0.26 0.06 0.19 -0.14 -0.22 -0.04 20 1 -0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.15 0.00 -0.10 21 1 -0.02 0.00 -0.01 -0.03 0.00 -0.02 -0.26 0.00 -0.18 22 1 -0.20 0.00 0.14 -0.26 -0.06 0.19 -0.14 0.22 -0.04 23 8 -0.01 0.00 -0.01 -0.01 -0.04 0.00 0.00 -0.36 0.00 16 17 18 A A A Frequencies -- 782.8986 811.9929 834.9248 Red. masses -- 1.2027 1.8122 1.4812 Frc consts -- 0.4343 0.7040 0.6084 IR Inten -- 8.7269 0.0033 19.2685 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 0.00 0.02 0.06 -0.01 0.02 0.02 -0.01 2 6 -0.03 0.00 0.03 0.10 -0.04 -0.02 0.06 -0.01 0.00 3 6 -0.03 0.00 0.03 -0.10 -0.04 0.03 -0.06 -0.01 0.00 4 6 -0.02 -0.05 0.00 -0.02 0.06 0.01 -0.02 0.02 0.01 5 6 -0.03 -0.03 0.02 -0.03 -0.02 0.03 -0.02 -0.01 0.06 6 6 -0.03 0.03 0.02 0.03 -0.02 -0.03 0.02 -0.01 -0.06 7 1 0.06 0.03 -0.08 -0.47 0.14 0.25 -0.17 0.05 0.10 8 1 0.22 -0.09 -0.21 -0.15 0.00 0.17 -0.14 0.04 0.18 9 1 0.22 0.09 -0.21 0.15 0.00 -0.17 0.14 0.04 -0.18 10 1 0.06 -0.03 -0.08 0.47 0.14 -0.25 0.17 0.05 -0.10 11 1 0.15 -0.12 0.15 0.06 -0.03 0.11 0.07 0.02 0.15 12 1 0.07 -0.09 -0.16 0.00 -0.04 0.10 -0.03 0.01 0.05 13 1 0.07 0.09 -0.16 0.00 -0.04 -0.10 0.03 0.02 -0.05 14 1 0.15 0.12 0.15 -0.06 -0.03 -0.11 -0.07 0.02 -0.15 15 6 -0.01 0.02 0.00 -0.08 0.07 -0.02 0.08 -0.06 0.05 16 8 0.01 0.03 0.00 -0.04 -0.05 -0.03 0.00 0.01 -0.01 17 6 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.03 0.00 18 6 -0.01 -0.02 0.00 0.08 0.07 0.02 -0.08 -0.06 -0.05 19 1 0.37 -0.21 -0.32 0.18 -0.05 -0.21 -0.36 0.21 0.42 20 1 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.08 0.00 21 1 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 0.06 0.00 22 1 0.36 0.21 -0.32 -0.18 -0.05 0.21 0.36 0.21 -0.42 23 8 0.01 -0.03 0.00 0.04 -0.05 0.03 0.00 0.01 0.01 19 20 21 A A A Frequencies -- 840.1804 855.6479 875.8247 Red. masses -- 2.2467 1.4309 3.2614 Frc consts -- 0.9344 0.6172 1.4740 IR Inten -- 0.0201 0.2014 20.3579 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.08 0.05 -0.02 -0.05 0.05 0.00 0.04 -0.01 2 6 0.05 -0.01 0.05 -0.01 -0.01 0.04 0.04 -0.02 -0.03 3 6 0.05 0.01 0.05 -0.02 0.01 0.04 -0.04 -0.02 0.03 4 6 0.03 0.08 0.05 -0.02 0.05 0.05 0.00 0.04 0.01 5 6 -0.11 0.14 -0.10 0.05 0.06 -0.08 -0.02 -0.01 -0.01 6 6 -0.11 -0.14 -0.10 0.05 -0.06 -0.08 0.02 -0.01 0.01 7 1 0.01 -0.07 0.24 -0.14 -0.03 0.18 -0.21 0.07 0.09 8 1 0.03 0.02 0.09 0.26 0.01 -0.14 -0.13 -0.01 0.10 9 1 0.03 -0.02 0.09 0.26 -0.01 -0.14 0.13 -0.01 -0.10 10 1 0.01 0.07 0.24 -0.14 0.03 0.18 0.21 0.07 -0.09 11 1 0.21 -0.15 0.06 -0.22 0.31 -0.21 0.00 -0.03 0.00 12 1 0.08 -0.41 -0.35 -0.13 0.18 0.17 0.01 -0.04 0.05 13 1 0.08 0.41 -0.35 -0.13 -0.18 0.17 -0.01 -0.04 -0.05 14 1 0.21 0.15 0.06 -0.22 -0.31 -0.21 0.00 -0.03 0.00 15 6 0.00 0.00 -0.01 -0.01 0.01 0.01 0.00 -0.17 0.08 16 8 0.00 0.01 0.00 0.00 0.00 0.00 0.13 0.11 0.11 17 6 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.12 0.00 18 6 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.00 -0.17 -0.08 19 1 -0.04 0.04 0.03 0.18 -0.12 -0.16 0.35 -0.38 -0.20 20 1 0.00 0.00 0.01 0.01 0.00 0.00 0.00 -0.16 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 22 1 -0.04 -0.04 0.03 0.18 0.12 -0.16 -0.35 -0.38 0.20 23 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.13 0.11 -0.11 22 23 24 A A A Frequencies -- 924.8034 948.6738 961.8719 Red. masses -- 2.2214 3.1665 1.2944 Frc consts -- 1.1194 1.6790 0.7056 IR Inten -- 0.6127 48.4253 1.5856 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.12 0.09 0.00 -0.03 0.02 -0.05 0.01 0.06 2 6 0.04 0.04 0.04 -0.02 0.01 0.04 0.03 0.03 -0.04 3 6 -0.04 0.04 -0.04 0.02 0.01 -0.04 0.03 -0.03 -0.04 4 6 0.02 -0.12 -0.09 0.00 -0.03 -0.02 -0.05 -0.01 0.06 5 6 0.05 0.04 0.14 0.01 0.01 0.04 0.00 0.04 -0.02 6 6 -0.05 0.04 -0.14 -0.01 0.01 -0.04 0.00 -0.04 -0.02 7 1 -0.05 -0.11 0.25 -0.05 -0.02 0.08 0.50 -0.07 -0.15 8 1 0.22 0.24 0.07 0.22 0.03 -0.11 -0.25 0.10 0.20 9 1 -0.22 0.24 -0.07 -0.22 0.03 0.11 -0.24 -0.10 0.19 10 1 0.05 -0.11 -0.26 0.06 -0.02 -0.08 0.50 0.07 -0.15 11 1 0.05 0.20 0.21 0.00 0.05 0.05 -0.02 0.15 0.02 12 1 -0.09 0.24 -0.28 -0.02 0.06 -0.06 -0.03 0.01 0.01 13 1 0.09 0.24 0.28 0.02 0.06 0.06 -0.03 -0.01 0.01 14 1 -0.05 0.20 -0.21 0.00 0.05 -0.05 -0.02 -0.15 0.02 15 6 -0.03 0.00 -0.01 0.04 0.01 0.03 0.00 -0.03 0.03 16 8 0.01 0.04 0.01 0.03 -0.16 0.03 -0.01 -0.02 -0.01 17 6 0.00 -0.06 0.00 0.00 0.32 0.00 -0.01 0.00 -0.01 18 6 0.03 0.00 0.01 -0.04 0.01 -0.03 0.00 0.03 0.03 19 1 0.01 -0.10 -0.11 0.39 0.20 0.06 0.12 -0.20 -0.15 20 1 0.00 -0.12 0.00 0.00 0.47 0.00 0.00 0.00 0.00 21 1 0.00 -0.05 0.00 0.00 0.19 0.00 -0.02 0.00 -0.01 22 1 -0.01 -0.10 0.11 -0.39 0.20 -0.06 0.12 0.20 -0.15 23 8 -0.01 0.04 -0.01 -0.03 -0.16 -0.03 -0.01 0.02 -0.01 25 26 27 A A A Frequencies -- 962.4941 1007.0748 1012.0950 Red. masses -- 1.7863 5.4125 1.7601 Frc consts -- 0.9750 3.2342 1.0622 IR Inten -- 12.9682 19.6770 7.3884 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.10 -0.02 -0.02 0.03 0.04 0.05 -0.09 -0.04 2 6 -0.03 -0.04 0.12 0.00 0.01 -0.03 -0.08 0.06 -0.05 3 6 0.03 -0.04 -0.12 0.00 -0.01 -0.03 0.08 0.06 0.05 4 6 -0.01 0.10 0.02 -0.02 -0.03 0.04 -0.05 -0.09 0.04 5 6 -0.02 -0.04 0.06 0.01 0.02 -0.01 -0.02 0.03 -0.08 6 6 0.02 -0.04 -0.06 0.01 -0.02 -0.01 0.02 0.03 0.08 7 1 -0.13 0.11 -0.01 0.23 0.00 -0.02 -0.49 0.00 0.34 8 1 0.51 -0.13 -0.33 -0.09 0.01 0.04 0.15 -0.02 -0.27 9 1 -0.51 -0.13 0.33 -0.09 -0.01 0.04 -0.15 -0.02 0.27 10 1 0.13 0.11 0.01 0.23 0.00 -0.02 0.49 0.00 -0.33 11 1 0.06 -0.07 0.12 -0.04 0.12 0.00 -0.01 0.05 -0.06 12 1 -0.02 -0.06 0.09 -0.02 0.04 0.00 0.04 0.01 0.05 13 1 0.02 -0.06 -0.09 -0.02 -0.04 0.00 -0.04 0.01 -0.05 14 1 -0.06 -0.08 -0.12 -0.04 -0.12 0.00 0.01 0.05 0.06 15 6 -0.01 -0.01 0.01 -0.21 0.06 -0.18 0.02 -0.02 -0.01 16 8 0.00 0.02 0.00 0.05 0.16 0.02 -0.01 0.01 0.00 17 6 0.00 -0.03 0.00 0.27 0.00 0.27 0.00 -0.02 0.00 18 6 0.01 -0.01 -0.01 -0.21 -0.06 -0.18 -0.02 -0.02 0.01 19 1 -0.07 -0.04 0.01 -0.15 0.24 -0.08 -0.08 0.01 0.05 20 1 0.00 -0.06 0.00 0.27 0.00 0.26 0.00 -0.02 0.00 21 1 0.00 -0.03 0.00 0.26 0.00 0.27 0.00 0.00 0.00 22 1 0.07 -0.04 -0.01 -0.15 -0.24 -0.08 0.08 0.01 -0.05 23 8 0.00 0.02 0.00 0.05 -0.17 0.02 0.01 0.01 0.00 28 29 30 A A A Frequencies -- 1022.2366 1053.6332 1071.1425 Red. masses -- 2.7683 1.9941 2.0400 Frc consts -- 1.7044 1.3043 1.3791 IR Inten -- 5.1907 5.9460 96.9471 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.13 -0.02 0.07 0.04 -0.05 -0.03 0.00 0.04 2 6 -0.11 0.11 -0.07 0.03 -0.02 0.06 0.01 -0.03 0.00 3 6 -0.11 -0.11 -0.07 -0.03 -0.02 -0.06 0.01 0.03 0.00 4 6 0.05 -0.13 -0.02 -0.07 0.04 0.05 -0.03 0.00 0.04 5 6 0.03 0.15 0.06 0.17 -0.01 -0.01 -0.01 -0.01 -0.02 6 6 0.03 -0.15 0.06 -0.17 -0.01 0.01 -0.01 0.01 -0.02 7 1 0.15 0.17 0.33 -0.13 0.07 0.06 0.14 -0.03 -0.08 8 1 0.03 0.07 -0.21 0.00 -0.01 0.08 -0.05 -0.08 0.01 9 1 0.03 -0.07 -0.21 0.00 -0.01 -0.08 -0.05 0.08 0.01 10 1 0.15 -0.17 0.33 0.13 0.07 -0.06 0.14 0.03 -0.08 11 1 0.03 0.17 0.06 -0.25 0.05 -0.38 0.00 0.12 0.05 12 1 0.05 -0.32 0.23 0.02 -0.13 -0.44 -0.03 0.10 -0.06 13 1 0.05 0.32 0.23 -0.02 -0.13 0.44 -0.03 -0.10 -0.06 14 1 0.03 -0.17 0.06 0.25 0.05 0.38 0.00 -0.12 0.05 15 6 0.01 0.02 0.00 0.03 -0.01 0.03 -0.04 0.11 -0.03 16 8 0.01 0.00 0.01 -0.02 0.01 -0.01 0.08 0.00 0.06 17 6 -0.03 0.00 -0.03 0.00 -0.02 0.00 -0.12 0.00 -0.13 18 6 0.01 -0.02 0.00 -0.03 -0.01 -0.03 -0.04 -0.11 -0.03 19 1 -0.01 0.13 0.09 0.06 0.00 0.03 0.29 0.50 0.16 20 1 -0.03 0.00 -0.03 0.00 0.02 0.00 -0.12 0.00 -0.11 21 1 -0.01 0.00 -0.02 0.00 0.05 0.00 -0.09 0.00 -0.11 22 1 -0.01 -0.13 0.09 -0.06 0.00 -0.03 0.29 -0.50 0.16 23 8 0.01 0.00 0.01 0.02 0.01 0.01 0.08 0.00 0.06 31 32 33 A A A Frequencies -- 1095.3056 1111.4546 1158.1958 Red. masses -- 3.1549 1.7231 1.4831 Frc consts -- 2.2300 1.2541 1.1721 IR Inten -- 0.6396 0.6254 6.9889 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.02 0.04 0.00 0.06 0.00 0.00 0.00 2 6 -0.02 0.01 -0.01 -0.04 0.10 -0.03 0.00 0.00 0.00 3 6 0.02 0.01 0.01 -0.04 -0.10 -0.03 0.00 0.00 0.00 4 6 0.02 -0.01 -0.02 0.04 0.00 0.06 0.00 0.00 0.00 5 6 -0.04 0.00 0.01 -0.02 -0.11 -0.05 0.00 0.00 0.00 6 6 0.04 0.00 -0.01 -0.02 0.11 -0.05 0.00 0.00 0.00 7 1 0.04 -0.03 -0.01 0.10 0.03 0.31 0.02 0.00 0.02 8 1 0.01 0.01 -0.02 0.13 0.47 0.10 -0.01 -0.02 -0.01 9 1 -0.01 0.01 0.02 0.13 -0.47 0.10 -0.01 0.02 -0.01 10 1 -0.04 -0.03 0.01 0.10 -0.03 0.31 0.02 0.00 0.02 11 1 0.05 -0.01 0.08 -0.03 -0.24 -0.11 0.01 0.03 0.02 12 1 -0.01 0.05 0.09 -0.01 0.16 -0.12 -0.01 0.03 -0.02 13 1 0.01 0.05 -0.09 -0.01 -0.16 -0.12 -0.01 -0.03 -0.02 14 1 -0.05 -0.01 -0.08 -0.03 0.24 -0.11 0.01 -0.03 0.02 15 6 0.13 0.00 0.21 -0.01 0.01 0.00 0.02 0.01 0.01 16 8 -0.10 0.04 -0.10 0.01 0.00 0.00 0.02 0.01 -0.05 17 6 0.00 -0.12 0.00 -0.01 0.00 -0.01 -0.12 0.00 0.14 18 6 -0.13 0.00 -0.21 -0.01 -0.01 0.00 0.02 -0.01 0.01 19 1 0.58 -0.12 -0.04 0.03 0.03 0.00 0.02 0.01 0.01 20 1 0.00 0.16 0.00 -0.01 0.00 -0.01 -0.27 0.00 -0.65 21 1 0.00 0.19 0.00 -0.01 0.00 -0.01 0.61 0.00 0.29 22 1 -0.58 -0.12 0.04 0.03 -0.03 0.00 0.02 -0.01 0.01 23 8 0.10 0.04 0.10 0.01 0.00 0.00 0.02 -0.01 -0.05 34 35 36 A A A Frequencies -- 1184.5427 1184.7828 1206.1932 Red. masses -- 1.1409 1.1724 1.8402 Frc consts -- 0.9432 0.9696 1.5775 IR Inten -- 47.0240 0.0018 208.2135 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.01 0.04 0.04 0.05 -0.01 -0.01 0.00 2 6 0.01 0.02 0.01 -0.02 -0.03 -0.02 0.00 -0.01 0.00 3 6 0.01 -0.02 0.01 0.02 -0.03 0.02 0.00 0.01 0.00 4 6 -0.02 0.00 -0.01 -0.04 0.04 -0.05 -0.01 0.01 0.00 5 6 0.01 0.02 0.00 0.01 0.01 0.01 0.02 0.00 0.01 6 6 0.01 -0.02 0.00 -0.01 0.01 -0.01 0.02 0.00 0.01 7 1 -0.18 -0.02 -0.37 0.29 0.05 0.46 0.10 0.00 0.18 8 1 0.17 0.38 0.15 -0.16 -0.36 -0.15 -0.10 -0.23 -0.09 9 1 0.17 -0.38 0.15 0.16 -0.36 0.15 -0.10 0.23 -0.09 10 1 -0.18 0.02 -0.37 -0.29 0.05 -0.46 0.10 0.00 0.18 11 1 -0.02 -0.03 -0.05 0.01 0.10 0.05 -0.07 -0.27 -0.20 12 1 0.06 -0.28 0.19 -0.01 0.06 -0.04 0.02 -0.01 0.02 13 1 0.06 0.28 0.19 0.01 0.06 0.04 0.02 0.01 0.02 14 1 -0.02 0.03 -0.05 -0.01 0.10 -0.05 -0.07 0.27 -0.20 15 6 -0.03 -0.01 -0.01 0.00 0.00 0.00 -0.06 -0.05 -0.05 16 8 0.03 0.00 0.02 0.00 0.00 0.00 0.10 -0.02 0.08 17 6 -0.04 0.00 -0.01 0.00 0.00 0.00 -0.09 0.00 -0.06 18 6 -0.03 0.01 -0.01 0.00 0.00 0.00 -0.06 0.05 -0.05 19 1 0.00 -0.03 -0.05 0.00 0.00 0.01 -0.31 -0.31 -0.18 20 1 -0.04 0.00 -0.06 0.00 -0.02 0.00 -0.09 0.00 -0.09 21 1 0.05 0.00 0.01 0.00 0.02 0.00 0.03 0.00 -0.03 22 1 0.00 0.03 -0.05 0.00 0.00 -0.01 -0.31 0.31 -0.18 23 8 0.03 0.00 0.02 0.00 0.00 0.00 0.10 0.02 0.08 37 38 39 A A A Frequencies -- 1208.1307 1236.3044 1298.8965 Red. masses -- 1.0528 1.1805 1.0918 Frc consts -- 0.9054 1.0631 1.0852 IR Inten -- 0.0166 22.2970 3.1958 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 0.01 -0.02 -0.02 0.00 0.01 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 4 6 0.00 0.00 0.00 0.04 -0.01 -0.02 0.02 0.00 -0.01 5 6 0.00 0.00 0.00 -0.04 0.00 0.00 0.05 -0.01 -0.02 6 6 0.00 0.00 0.00 -0.04 0.00 0.00 -0.05 -0.01 0.02 7 1 -0.01 0.00 -0.01 -0.10 0.02 -0.03 -0.01 -0.01 -0.04 8 1 0.00 0.01 0.00 0.05 0.14 0.05 0.02 0.02 0.00 9 1 0.00 0.01 0.00 0.05 -0.14 0.05 -0.02 0.02 0.00 10 1 0.01 0.00 0.01 -0.10 -0.02 -0.03 0.01 -0.01 0.04 11 1 0.00 -0.01 0.00 0.10 0.41 0.33 0.04 0.51 0.21 12 1 0.00 0.01 0.00 -0.06 0.22 -0.21 0.07 -0.40 0.14 13 1 0.00 0.01 0.00 -0.06 -0.22 -0.21 -0.07 -0.40 -0.14 14 1 0.00 -0.01 0.00 0.10 -0.41 0.33 -0.04 0.51 -0.21 15 6 0.00 0.00 0.01 -0.01 -0.01 -0.03 0.01 0.01 0.01 16 8 -0.02 -0.01 0.02 0.03 -0.01 0.03 0.00 0.00 0.00 17 6 0.00 0.03 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 18 6 0.00 0.00 -0.01 -0.01 0.01 -0.03 -0.01 0.01 -0.01 19 1 0.02 0.03 0.02 -0.21 -0.15 -0.07 -0.03 -0.05 -0.02 20 1 0.00 -0.71 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 21 1 0.00 0.70 0.00 -0.02 0.00 -0.02 0.00 0.03 0.00 22 1 -0.02 0.03 -0.02 -0.21 0.15 -0.07 0.03 -0.05 0.02 23 8 0.02 -0.01 -0.02 0.03 0.01 0.03 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1307.2833 1318.7110 1371.3557 Red. masses -- 1.2656 1.9469 1.3132 Frc consts -- 1.2743 1.9947 1.4551 IR Inten -- 0.0002 6.0248 0.8590 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 0.02 -0.10 -0.02 -0.01 -0.03 2 6 0.00 0.00 0.00 0.05 0.05 0.05 -0.02 -0.04 -0.02 3 6 0.00 0.00 0.00 0.05 -0.05 0.05 0.02 -0.04 0.02 4 6 0.00 0.00 0.00 -0.05 -0.02 -0.10 0.02 -0.01 0.03 5 6 0.00 0.00 0.01 0.01 0.12 0.08 0.02 0.08 0.06 6 6 0.00 0.00 -0.01 0.01 -0.12 0.08 -0.02 0.08 -0.06 7 1 0.00 0.00 0.00 0.02 0.02 -0.02 0.17 -0.01 0.28 8 1 -0.01 -0.01 0.00 0.09 0.14 0.09 0.11 0.24 0.09 9 1 0.01 -0.01 0.00 0.09 -0.14 0.09 -0.11 0.24 -0.09 10 1 0.00 0.00 0.00 0.02 -0.02 -0.02 -0.17 -0.01 -0.28 11 1 -0.01 -0.05 -0.03 -0.07 -0.23 -0.17 -0.08 -0.24 -0.18 12 1 -0.01 0.04 -0.01 -0.09 0.42 -0.34 0.06 -0.36 0.27 13 1 0.01 0.04 0.01 -0.09 -0.42 -0.34 -0.06 -0.36 -0.27 14 1 0.01 -0.05 0.03 -0.07 0.23 -0.17 0.08 -0.24 0.18 15 6 0.06 0.06 0.05 -0.02 -0.03 0.01 0.00 0.00 0.00 16 8 0.01 -0.03 0.03 0.00 0.01 0.00 0.00 0.00 0.00 17 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.06 0.06 -0.05 -0.02 0.03 0.01 0.00 0.00 0.00 19 1 -0.38 -0.46 -0.23 0.16 0.08 0.04 0.00 0.00 0.00 20 1 0.00 0.25 0.00 -0.01 0.00 -0.03 0.00 -0.03 0.00 21 1 0.00 0.28 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 22 1 0.38 -0.46 0.23 0.16 -0.08 0.04 0.00 0.00 0.00 23 8 -0.01 -0.03 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1403.4384 1453.8208 1464.5495 Red. masses -- 1.5892 2.5662 1.3329 Frc consts -- 1.8442 3.1956 1.6844 IR Inten -- 2.7746 81.0461 4.2216 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 -0.09 0.02 0.05 0.08 0.00 0.00 0.00 2 6 -0.01 -0.06 0.00 -0.03 -0.06 -0.03 0.00 0.00 0.00 3 6 0.01 -0.06 0.00 -0.03 0.06 -0.03 0.00 0.00 0.00 4 6 0.04 0.04 0.09 0.02 -0.05 0.08 0.00 0.00 0.00 5 6 -0.03 -0.05 -0.09 0.01 0.07 0.00 0.00 -0.01 0.00 6 6 0.03 -0.05 0.09 0.01 -0.07 0.00 0.00 -0.01 0.00 7 1 0.21 0.05 0.30 -0.04 0.03 -0.27 0.01 0.00 0.00 8 1 0.20 0.39 0.16 0.05 0.07 0.00 0.00 0.01 0.01 9 1 -0.20 0.39 -0.16 0.05 -0.07 0.00 0.00 0.01 -0.01 10 1 -0.21 0.05 -0.30 -0.04 -0.03 -0.27 -0.01 0.00 0.00 11 1 0.07 0.16 0.11 -0.02 -0.24 -0.17 -0.02 0.02 -0.01 12 1 -0.01 0.24 -0.16 -0.07 0.20 -0.11 -0.02 0.05 0.00 13 1 0.01 0.24 0.16 -0.07 -0.20 -0.11 0.02 0.05 0.00 14 1 -0.07 0.16 -0.11 -0.02 0.24 -0.17 0.02 0.02 0.01 15 6 0.00 0.00 0.00 0.07 0.21 0.01 0.04 0.03 0.03 16 8 0.00 0.00 0.00 -0.02 -0.03 0.00 -0.04 -0.02 -0.03 17 6 0.00 -0.01 0.00 0.02 0.00 0.02 0.00 0.12 0.00 18 6 0.00 0.00 0.00 0.07 -0.21 0.01 -0.04 0.03 -0.03 19 1 -0.01 0.00 0.01 -0.39 -0.15 -0.17 -0.10 -0.14 -0.05 20 1 0.00 0.04 0.00 0.02 0.00 -0.01 0.00 -0.64 0.00 21 1 0.00 0.04 0.00 -0.02 0.00 0.01 0.00 -0.70 0.00 22 1 0.01 0.00 -0.01 -0.39 0.15 -0.17 0.10 -0.14 0.05 23 8 0.00 0.00 0.00 -0.02 0.03 0.00 0.04 -0.02 0.03 46 47 48 A A A Frequencies -- 1482.8108 1521.1471 1540.2827 Red. masses -- 1.9114 1.1015 1.2956 Frc consts -- 2.4761 1.5017 1.8111 IR Inten -- 17.0276 1.3330 6.2110 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.00 0.12 -0.01 -0.01 -0.01 0.02 0.02 0.02 2 6 -0.02 0.11 -0.03 0.02 0.01 0.02 -0.02 -0.06 -0.02 3 6 -0.02 -0.11 -0.03 -0.02 0.01 -0.02 -0.02 0.06 -0.02 4 6 0.09 0.00 0.12 0.01 -0.01 0.01 0.02 -0.02 0.02 5 6 -0.01 0.03 -0.01 -0.01 0.04 -0.04 -0.01 0.04 -0.05 6 6 -0.01 -0.03 -0.01 0.01 0.04 0.04 -0.01 -0.04 -0.05 7 1 -0.30 0.00 -0.41 0.02 -0.01 0.02 0.00 0.02 -0.03 8 1 -0.20 -0.23 -0.18 -0.02 -0.06 -0.01 0.03 0.05 0.02 9 1 -0.20 0.23 -0.18 0.02 -0.06 0.01 0.03 -0.05 0.02 10 1 -0.30 0.00 -0.41 -0.02 -0.01 -0.02 0.00 -0.02 -0.03 11 1 -0.06 -0.05 -0.10 0.36 -0.25 0.21 0.35 -0.26 0.18 12 1 -0.01 0.09 -0.17 0.23 -0.26 -0.37 -0.23 0.26 0.34 13 1 -0.01 -0.09 -0.17 -0.23 -0.26 0.37 -0.23 -0.26 0.34 14 1 -0.06 0.05 -0.10 -0.36 -0.25 -0.21 0.35 0.26 0.18 15 6 -0.01 -0.07 0.00 0.00 0.00 0.00 -0.01 -0.06 -0.01 16 8 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 17 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 18 6 -0.01 0.07 0.00 0.00 0.00 0.00 -0.01 0.06 -0.01 19 1 0.11 0.04 0.06 -0.01 -0.01 0.00 0.06 0.03 0.05 20 1 0.00 0.00 0.01 0.00 -0.03 0.00 -0.01 0.00 -0.08 21 1 0.01 0.00 0.00 0.00 -0.02 0.00 -0.09 0.00 -0.02 22 1 0.11 -0.04 0.06 0.01 -0.01 0.00 0.06 -0.03 0.05 23 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 49 50 51 A A A Frequencies -- 1559.5846 1583.0465 1601.7100 Red. masses -- 2.9907 1.0960 3.6474 Frc consts -- 4.2859 1.6183 5.5132 IR Inten -- 8.0772 7.1230 1.9659 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.08 -0.06 0.00 0.00 0.00 0.14 0.08 0.17 2 6 0.07 0.22 0.05 0.00 0.00 0.00 -0.16 -0.12 -0.16 3 6 0.07 -0.22 0.05 0.00 0.00 0.00 0.16 -0.12 0.16 4 6 -0.05 0.08 -0.06 0.00 0.00 0.00 -0.14 0.08 -0.17 5 6 -0.01 -0.01 -0.03 0.00 0.01 0.00 0.02 0.00 0.03 6 6 -0.01 0.01 -0.03 0.00 -0.01 0.00 -0.02 0.00 -0.03 7 1 -0.06 -0.09 -0.02 0.00 0.00 0.00 -0.14 0.10 -0.25 8 1 -0.15 -0.21 -0.10 0.00 0.00 0.00 0.09 0.45 0.04 9 1 -0.15 0.21 -0.10 0.00 0.00 0.00 -0.09 0.45 -0.04 10 1 -0.06 0.09 -0.02 0.00 0.00 0.00 0.14 0.10 0.25 11 1 0.28 -0.08 0.22 0.04 -0.03 0.03 0.11 -0.06 0.09 12 1 -0.14 0.07 0.37 -0.03 0.04 0.03 0.04 -0.01 -0.23 13 1 -0.14 -0.07 0.37 -0.03 -0.04 0.03 -0.04 -0.01 0.23 14 1 0.28 0.09 0.22 0.04 0.03 0.03 -0.11 -0.07 -0.09 15 6 0.00 0.13 0.01 0.01 0.00 0.00 0.01 0.00 0.00 16 8 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 17 6 0.01 0.00 0.01 -0.06 0.00 -0.06 0.00 0.00 0.00 18 6 0.00 -0.13 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 19 1 -0.09 -0.06 -0.14 0.00 0.00 0.01 -0.02 0.00 0.01 20 1 0.00 0.00 -0.04 0.09 0.00 0.68 0.00 0.00 0.00 21 1 -0.03 0.00 0.00 0.70 0.00 0.12 0.00 0.00 0.00 22 1 -0.09 0.06 -0.14 0.00 0.00 0.01 0.02 0.00 -0.01 23 8 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3017.4180 3020.9024 3036.3410 Red. masses -- 1.0737 1.0553 1.0695 Frc consts -- 5.7595 5.6743 5.8096 IR Inten -- 20.5767 106.6167 72.4740 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.03 0.02 -0.04 0.00 0.00 0.00 -0.02 -0.02 0.04 6 6 -0.03 0.02 0.04 0.00 0.00 0.00 -0.02 0.02 0.04 7 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 11 1 -0.46 -0.22 0.47 0.02 0.01 -0.01 0.45 0.21 -0.45 12 1 -0.12 -0.04 -0.02 -0.04 -0.01 -0.01 -0.19 -0.07 -0.04 13 1 0.12 -0.04 0.02 -0.04 0.01 -0.01 -0.19 0.07 -0.04 14 1 0.46 -0.22 -0.47 0.02 -0.01 -0.01 0.45 -0.21 -0.45 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 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 -0.03 0.00 -0.06 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.52 0.00 -0.11 -0.01 0.00 0.00 21 1 0.00 0.00 0.00 -0.19 0.00 0.82 0.01 0.00 -0.05 22 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3061.2204 3069.1163 3087.3839 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1576 6.0495 6.1418 IR Inten -- 86.5389 7.6584 35.9177 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.06 -0.02 0.01 -0.06 0.02 0.00 6 6 0.00 0.00 0.00 -0.06 -0.02 -0.01 -0.06 -0.02 0.00 7 1 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 11 1 0.00 0.00 0.00 -0.07 -0.04 0.08 0.12 0.07 -0.14 12 1 0.06 0.02 0.02 0.62 0.25 0.18 0.60 0.24 0.18 13 1 0.06 -0.02 0.02 -0.62 0.25 -0.18 0.60 -0.24 0.18 14 1 0.00 0.00 0.00 0.07 -0.04 -0.08 0.12 -0.07 -0.14 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.08 0.00 0.06 0.00 0.00 0.00 0.01 0.00 -0.01 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.84 0.00 -0.15 0.00 0.00 0.00 -0.05 0.00 0.01 21 1 0.09 0.00 -0.50 0.00 0.00 0.00 -0.02 0.00 0.09 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3153.4895 3159.2508 3171.8840 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3509 6.3937 6.4743 IR Inten -- 4.9199 5.7973 49.5596 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.00 -0.01 -0.05 0.00 -0.01 -0.04 0.00 2 6 -0.02 0.02 -0.03 -0.01 0.01 -0.02 0.02 -0.02 0.03 3 6 0.02 0.02 0.03 -0.01 -0.01 -0.02 -0.02 -0.02 -0.03 4 6 0.01 -0.04 0.00 -0.01 0.05 0.00 0.01 -0.04 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.05 0.50 -0.04 0.07 0.63 -0.06 0.05 0.49 -0.04 8 1 0.25 -0.25 0.35 0.15 -0.15 0.21 -0.25 0.25 -0.36 9 1 -0.25 -0.25 -0.35 0.15 0.15 0.21 0.25 0.25 0.36 10 1 -0.05 0.50 0.04 0.07 -0.63 -0.06 -0.05 0.49 0.04 11 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 12 1 0.02 0.01 0.01 0.03 0.01 0.01 0.01 0.00 0.01 13 1 -0.02 0.01 -0.01 0.03 -0.01 0.01 -0.01 0.00 -0.01 14 1 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3185.8080 3290.9059 3307.6445 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9545 7.0986 IR Inten -- 30.7683 0.0858 1.5880 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.03 -0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.32 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.03 0.30 0.02 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 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.02 -0.04 0.05 -0.02 0.04 -0.05 16 8 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 6 0.00 0.00 0.00 -0.02 -0.04 -0.05 -0.02 -0.04 -0.05 19 1 0.00 0.00 0.00 -0.18 0.43 -0.53 0.18 -0.43 0.53 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 22 1 0.00 0.00 0.00 0.18 0.43 0.53 0.18 0.43 0.53 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 944.861361782.017281902.34660 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 509190.0 (Joules/Mol) 121.69932 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.76 177.50 194.44 249.00 287.90 (Kelvin) 351.43 400.52 531.86 730.64 776.19 853.07 856.99 1017.78 1072.97 1126.42 1168.28 1201.27 1208.83 1231.08 1260.11 1330.58 1364.93 1383.92 1384.81 1448.95 1456.18 1470.77 1515.94 1541.13 1575.90 1599.13 1666.38 1704.29 1704.64 1735.44 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 2304.50 4341.39 4346.40 4368.61 4404.41 4415.77 4442.05 4537.16 4545.45 4563.63 4583.66 4734.87 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 94.076 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 23.558 Vibration 1 0.604 1.950 3.483 Vibration 2 0.610 1.930 3.047 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 0.429071D-73 -73.367471 -168.934845 Total V=0 0.689679D+16 15.838647 36.469832 Vib (Bot) 0.908487D-87 -87.041681 -200.420878 Vib (Bot) 1 0.208348D+01 0.318789 0.734040 Vib (Bot) 2 0.165519D+01 0.218847 0.503914 Vib (Bot) 3 0.150654D+01 0.177980 0.409814 Vib (Bot) 4 0.116328D+01 0.065684 0.151242 Vib (Bot) 5 0.996436D+00 -0.001551 -0.003571 Vib (Bot) 6 0.801187D+00 -0.096266 -0.221661 Vib (Bot) 7 0.691254D+00 -0.160362 -0.369248 Vib (Bot) 8 0.492612D+00 -0.307495 -0.708033 Vib (Bot) 9 0.321389D+00 -0.492970 -1.135104 Vib (Bot) 10 0.293826D+00 -0.531909 -1.224766 Vib (Bot) 11 0.253674D+00 -0.595724 -1.371706 Vib (Bot) 12 0.251811D+00 -0.598925 -1.379077 Vib (V=0) 0.146028D+03 2.164436 4.983799 Vib (V=0) 1 0.264264D+01 0.422037 0.971777 Vib (V=0) 2 0.222906D+01 0.348121 0.801579 Vib (V=0) 3 0.208734D+01 0.319594 0.735892 Vib (V=0) 4 0.176618D+01 0.247035 0.568820 Vib (V=0) 5 0.161485D+01 0.208131 0.479240 Vib (V=0) 6 0.144441D+01 0.159689 0.367698 Vib (V=0) 7 0.135313D+01 0.131340 0.302421 Vib (V=0) 8 0.120190D+01 0.079869 0.183906 Vib (V=0) 9 0.109438D+01 0.039169 0.090190 Vib (V=0) 10 0.107994D+01 0.033401 0.076908 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 0.640665D+06 5.806631 13.370263 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003031 -0.000004378 -0.000001737 2 6 0.000003995 0.000001766 0.000005217 3 6 -0.000004070 0.000000572 -0.000001626 4 6 0.000004891 -0.000000209 0.000000729 5 6 -0.000000574 -0.000000004 0.000004137 6 6 0.000000155 0.000001289 -0.000001227 7 1 0.000001365 -0.000000321 -0.000001736 8 1 0.000000845 -0.000000089 -0.000000790 9 1 0.000000587 0.000000336 -0.000000323 10 1 -0.000001511 -0.000000178 -0.000001361 11 1 0.000001417 -0.000000313 0.000001341 12 1 0.000000394 0.000000944 0.000002687 13 1 -0.000000673 -0.000001128 -0.000002308 14 1 -0.000001313 0.000000586 -0.000000217 15 6 0.000002455 0.000002067 -0.000001850 16 8 0.000001247 0.000002850 0.000002249 17 6 0.000002307 0.000001435 -0.000000529 18 6 -0.000008879 -0.000003438 0.000000975 19 1 -0.000001332 -0.000000706 0.000000962 20 1 -0.000000399 0.000000616 -0.000000194 21 1 0.000000177 0.000000543 -0.000001955 22 1 -0.000000490 -0.000000708 -0.000000782 23 8 0.000002437 -0.000001533 -0.000001662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008879 RMS 0.000002163 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004852 RMS 0.000000885 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03190 0.00087 0.00111 0.00176 0.00430 Eigenvalues --- 0.00508 0.01274 0.01368 0.01441 0.01594 Eigenvalues --- 0.01688 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 0.18745 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: R11 R4 D79 D83 D98 1 0.56541 0.56535 -0.16959 0.16958 0.14496 D74 D76 D81 R20 D29 1 -0.14494 -0.11839 0.11836 -0.11436 -0.11054 Angle between quadratic step and forces= 74.60 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009062 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 2.62031 0.00000 0.00000 -0.00001 -0.00001 2.62029 R2 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R3 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R4 4.37607 0.00000 0.00000 -0.00017 -0.00017 4.37590 R5 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R6 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R7 2.62030 0.00000 0.00000 0.00000 0.00000 2.62029 R8 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R9 2.86317 0.00000 0.00000 0.00000 0.00000 2.86316 R10 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R11 4.37568 0.00000 0.00000 0.00021 0.00021 4.37589 R12 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R13 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R14 2.07029 0.00000 0.00000 0.00000 0.00000 2.07028 R15 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R16 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R17 4.44079 0.00000 0.00000 0.00036 0.00036 4.44116 R18 4.44125 0.00000 0.00000 -0.00010 -0.00010 4.44116 R19 2.63220 0.00000 0.00000 0.00001 0.00001 2.63220 R20 2.62525 0.00000 0.00000 0.00000 0.00000 2.62525 R21 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R22 2.69180 0.00000 0.00000 -0.00001 -0.00001 2.69179 R23 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 R24 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 R25 2.69178 0.00000 0.00000 0.00001 0.00001 2.69179 R26 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R27 2.63220 0.00000 0.00000 0.00001 0.00001 2.63220 A1 2.09881 0.00000 0.00000 -0.00003 -0.00003 2.09878 A2 2.08081 0.00000 0.00000 0.00000 0.00000 2.08081 A3 1.72733 0.00000 0.00000 0.00000 0.00000 1.72733 A4 2.01643 0.00000 0.00000 0.00001 0.00001 2.01644 A5 1.63566 0.00000 0.00000 0.00012 0.00012 1.63578 A6 1.73932 0.00000 0.00000 -0.00008 -0.00008 1.73924 A7 2.06742 0.00000 0.00000 -0.00001 -0.00001 2.06741 A8 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A9 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A10 2.06740 0.00000 0.00000 0.00001 0.00001 2.06741 A11 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A12 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A13 2.09873 0.00000 0.00000 0.00004 0.00004 2.09878 A14 2.08083 0.00000 0.00000 -0.00002 -0.00002 2.08081 A15 1.72739 0.00000 0.00000 -0.00005 -0.00005 1.72734 A16 2.01642 0.00000 0.00000 0.00002 0.00002 2.01644 A17 1.63585 0.00000 0.00000 -0.00007 -0.00007 1.63579 A18 1.73921 0.00000 0.00000 0.00003 0.00003 1.73924 A19 1.96753 0.00000 0.00000 -0.00001 -0.00001 1.96752 A20 1.87943 0.00000 0.00000 0.00004 0.00004 1.87947 A21 1.91103 0.00000 0.00000 -0.00004 -0.00004 1.91100 A22 1.90728 0.00000 0.00000 0.00001 0.00001 1.90728 A23 1.94891 0.00000 0.00000 0.00002 0.00002 1.94893 A24 1.84428 0.00000 0.00000 -0.00001 -0.00001 1.84427 A25 1.96751 0.00000 0.00000 0.00001 0.00001 1.96752 A26 1.91096 0.00000 0.00000 0.00003 0.00003 1.91100 A27 1.87951 0.00000 0.00000 -0.00004 -0.00004 1.87947 A28 1.94893 0.00000 0.00000 0.00000 0.00000 1.94893 A29 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A30 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A31 2.15582 0.00000 0.00000 -0.00014 -0.00014 2.15568 A32 2.15558 0.00000 0.00000 0.00010 0.00010 2.15568 A33 1.86556 0.00000 0.00000 0.00001 0.00001 1.86557 A34 1.86428 0.00000 0.00000 0.00002 0.00002 1.86429 A35 1.54415 0.00000 0.00000 -0.00002 -0.00002 1.54413 A36 1.90227 0.00000 0.00000 0.00001 0.00001 1.90228 A37 1.99453 0.00000 0.00000 0.00000 0.00000 1.99452 A38 2.21855 0.00000 0.00000 -0.00001 -0.00001 2.21853 A39 1.86545 0.00000 0.00000 -0.00001 -0.00001 1.86544 A40 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A41 1.91789 0.00000 0.00000 -0.00001 -0.00001 1.91789 A42 1.87432 0.00000 0.00000 0.00000 0.00000 1.87432 A43 1.92092 0.00000 0.00000 0.00000 0.00000 1.92092 A44 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A45 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A46 1.86432 0.00000 0.00000 -0.00002 -0.00002 1.86430 A47 1.54419 0.00000 0.00000 -0.00005 -0.00005 1.54414 A48 1.86551 0.00000 0.00000 0.00006 0.00006 1.86557 A49 2.21851 0.00000 0.00000 0.00002 0.00002 2.21853 A50 1.90229 0.00000 0.00000 -0.00001 -0.00001 1.90228 A51 1.99452 0.00000 0.00000 0.00000 0.00000 1.99452 A52 1.05556 0.00000 0.00000 -0.00003 -0.00003 1.05553 A53 1.82385 0.00000 0.00000 0.00013 0.00013 1.82398 A54 1.82401 0.00000 0.00000 -0.00003 -0.00003 1.82398 A55 1.86544 0.00000 0.00000 0.00000 0.00000 1.86544 D1 -0.60088 0.00000 0.00000 -0.00005 -0.00005 -0.60092 D2 2.78349 0.00000 0.00000 0.00001 0.00001 2.78350 D3 2.99631 0.00000 0.00000 -0.00001 -0.00001 2.99630 D4 0.09749 0.00000 0.00000 0.00005 0.00005 0.09753 D5 1.13874 0.00000 0.00000 0.00009 0.00009 1.13883 D6 -1.76008 0.00000 0.00000 0.00015 0.00015 -1.75993 D7 0.56900 0.00000 0.00000 0.00020 0.00020 0.56920 D8 2.74980 0.00000 0.00000 0.00023 0.00023 2.75003 D9 -1.53621 0.00000 0.00000 0.00023 0.00023 -1.53598 D10 -3.01217 0.00000 0.00000 0.00017 0.00017 -3.01200 D11 -0.83137 0.00000 0.00000 0.00019 0.00019 -0.83118 D12 1.16581 0.00000 0.00000 0.00019 0.00019 1.16600 D13 -1.22232 0.00000 0.00000 0.00013 0.00013 -1.22219 D14 0.95848 0.00000 0.00000 0.00016 0.00016 0.95864 D15 2.95565 0.00000 0.00000 0.00016 0.00016 2.95581 D16 -3.02073 0.00000 0.00000 -0.00007 -0.00007 -3.02080 D17 -0.98647 0.00000 0.00000 -0.00005 -0.00005 -0.98652 D18 1.25628 0.00000 0.00000 -0.00006 -0.00006 1.25622 D19 -0.90147 0.00000 0.00000 -0.00008 -0.00008 -0.90154 D20 1.13279 0.00000 0.00000 -0.00005 -0.00005 1.13274 D21 -2.90765 0.00000 0.00000 -0.00007 -0.00007 -2.90771 D22 1.13520 0.00000 0.00000 -0.00005 -0.00005 1.13514 D23 -3.11373 0.00000 0.00000 -0.00003 -0.00003 -3.11376 D24 -0.87098 0.00000 0.00000 -0.00004 -0.00004 -0.87102 D25 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D26 -2.90004 0.00000 0.00000 0.00002 0.00002 -2.90002 D27 2.90010 0.00000 0.00000 -0.00008 -0.00008 2.90002 D28 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D29 0.60098 0.00000 0.00000 -0.00005 -0.00005 0.60093 D30 -2.99635 0.00000 0.00000 0.00005 0.00005 -2.99630 D31 -1.13888 0.00000 0.00000 0.00005 0.00005 -1.13883 D32 -2.78341 0.00000 0.00000 -0.00009 -0.00009 -2.78350 D33 -0.09755 0.00000 0.00000 0.00001 0.00001 -0.09754 D34 1.75992 0.00000 0.00000 0.00001 0.00001 1.75993 D35 -0.56942 0.00000 0.00000 0.00021 0.00021 -0.56921 D36 1.53574 0.00000 0.00000 0.00023 0.00023 1.53597 D37 -2.75026 0.00000 0.00000 0.00023 0.00023 -2.75004 D38 3.01189 0.00000 0.00000 0.00012 0.00012 3.01200 D39 -1.16614 0.00000 0.00000 0.00014 0.00014 -1.16600 D40 0.83104 0.00000 0.00000 0.00013 0.00013 0.83118 D41 1.22207 0.00000 0.00000 0.00011 0.00011 1.22219 D42 -2.95595 0.00000 0.00000 0.00014 0.00014 -2.95582 D43 -0.95877 0.00000 0.00000 0.00013 0.00013 -0.95864 D44 0.98654 0.00000 0.00000 -0.00002 -0.00002 0.98652 D45 -1.25619 0.00000 0.00000 -0.00002 -0.00002 -1.25621 D46 3.02081 0.00000 0.00000 -0.00001 -0.00001 3.02080 D47 -1.13270 0.00000 0.00000 -0.00004 -0.00004 -1.13274 D48 2.90775 0.00000 0.00000 -0.00004 -0.00004 2.90771 D49 0.90157 0.00000 0.00000 -0.00003 -0.00003 0.90154 D50 3.11380 0.00000 0.00000 -0.00005 -0.00005 3.11376 D51 0.87107 0.00000 0.00000 -0.00005 -0.00005 0.87103 D52 -1.13510 0.00000 0.00000 -0.00004 -0.00004 -1.13514 D53 0.00027 0.00000 0.00000 -0.00026 -0.00026 0.00000 D54 -2.15968 0.00000 0.00000 -0.00031 -0.00031 -2.15999 D55 2.08950 0.00000 0.00000 -0.00031 -0.00031 2.08919 D56 -2.08887 0.00000 0.00000 -0.00030 -0.00030 -2.08918 D57 2.03437 0.00000 0.00000 -0.00035 -0.00035 2.03402 D58 0.00036 0.00000 0.00000 -0.00035 -0.00035 0.00000 D59 2.16030 0.00000 0.00000 -0.00031 -0.00031 2.16000 D60 0.00036 0.00000 0.00000 -0.00036 -0.00036 0.00000 D61 -2.03365 0.00000 0.00000 -0.00036 -0.00036 -2.03401 D62 1.77111 0.00000 0.00000 0.00013 0.00013 1.77124 D63 -0.42048 0.00000 0.00000 0.00016 0.00016 -0.42032 D64 -2.49239 0.00000 0.00000 0.00015 0.00015 -2.49224 D65 -1.77151 0.00000 0.00000 0.00027 0.00027 -1.77124 D66 0.42001 0.00000 0.00000 0.00030 0.00030 0.42031 D67 2.49194 0.00000 0.00000 0.00029 0.00029 2.49223 D68 -0.45426 0.00000 0.00000 -0.00017 -0.00017 -0.45443 D69 1.26804 0.00000 0.00000 -0.00027 -0.00027 1.26777 D70 0.45445 0.00000 0.00000 -0.00002 -0.00002 0.45443 D71 -1.26758 0.00000 0.00000 -0.00018 -0.00018 -1.26777 D72 1.91000 0.00000 0.00000 0.00000 0.00000 1.91001 D73 -0.09890 0.00000 0.00000 -0.00002 -0.00002 -0.09892 D74 -2.69579 0.00000 0.00000 -0.00001 -0.00001 -2.69580 D75 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D76 1.76585 0.00000 0.00000 -0.00006 -0.00006 1.76579 D77 -2.00972 0.00000 0.00000 -0.00003 -0.00003 -2.00976 D78 2.00971 0.00000 0.00000 0.00005 0.00005 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 -1.76582 0.00000 0.00000 0.00004 0.00004 -1.76578 D82 0.00005 0.00000 0.00000 -0.00004 -0.00004 0.00000 D83 2.50766 0.00000 0.00000 -0.00002 -0.00002 2.50765 D84 2.24087 0.00000 0.00000 0.00005 0.00005 2.24092 D85 -1.92725 0.00000 0.00000 0.00005 0.00005 -1.92720 D86 0.15834 0.00000 0.00000 0.00005 0.00005 0.15839 D87 0.48231 0.00000 0.00000 0.00001 0.00001 0.48232 D88 1.57646 0.00000 0.00000 0.00000 0.00000 1.57646 D89 2.59451 0.00000 0.00000 0.00001 0.00001 2.59452 D90 -2.59452 0.00000 0.00000 0.00000 0.00000 -2.59452 D91 -1.57647 0.00000 0.00000 0.00001 0.00001 -1.57646 D92 -0.48232 0.00000 0.00000 0.00000 0.00000 -0.48232 D93 -0.15834 0.00000 0.00000 -0.00005 -0.00005 -0.15839 D94 -2.24086 0.00000 0.00000 -0.00006 -0.00006 -2.24092 D95 1.92726 0.00000 0.00000 -0.00006 -0.00006 1.92720 D96 -1.91004 0.00000 0.00000 0.00003 0.00003 -1.91001 D97 0.09889 0.00000 0.00000 0.00004 0.00004 0.09893 D98 2.69573 0.00000 0.00000 0.00007 0.00007 2.69579 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000493 0.001800 YES RMS Displacement 0.000091 0.001200 YES Predicted change in Energy=-2.444469D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3866 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5151 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0891 -DE/DX = 0.0 ! ! R4 R(1,15) 2.3157 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4078 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0883 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3866 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0883 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5151 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0891 -DE/DX = 0.0 ! ! R11 R(4,18) 2.3155 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5582 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0989 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0955 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0955 -DE/DX = 0.0 ! ! R16 R(6,14) 1.0989 -DE/DX = 0.0 ! ! R17 R(12,21) 2.35 -DE/DX = 0.0 ! ! R18 R(13,21) 2.3502 -DE/DX = 0.0 ! ! R19 R(15,16) 1.3929 -DE/DX = 0.0 ! ! R20 R(15,18) 1.3892 -DE/DX = 0.0 ! ! R21 R(15,19) 1.0773 -DE/DX = 0.0 ! ! R22 R(16,17) 1.4244 -DE/DX = 0.0 ! ! R23 R(17,20) 1.098 -DE/DX = 0.0 ! ! R24 R(17,21) 1.0987 -DE/DX = 0.0 ! ! R25 R(17,23) 1.4244 -DE/DX = 0.0 ! ! R26 R(18,22) 1.0773 -DE/DX = 0.0 ! ! R27 R(18,23) 1.3929 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2527 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.2217 -DE/DX = 0.0 ! ! A3 A(2,1,15) 98.9689 -DE/DX = 0.0 ! ! A4 A(6,1,7) 115.5329 -DE/DX = 0.0 ! ! A5 A(6,1,15) 93.7166 -DE/DX = 0.0 ! ! A6 A(7,1,15) 99.6559 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.4544 -DE/DX = 0.0 ! ! A8 A(1,2,8) 120.2856 -DE/DX = 0.0 ! ! A9 A(3,2,8) 119.7792 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.4535 -DE/DX = 0.0 ! ! A11 A(2,3,9) 119.7791 -DE/DX = 0.0 ! ! A12 A(4,3,9) 120.2863 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.2485 -DE/DX = 0.0 ! ! A14 A(3,4,10) 119.2228 -DE/DX = 0.0 ! ! A15 A(3,4,18) 98.9722 -DE/DX = 0.0 ! ! A16 A(5,4,10) 115.5325 -DE/DX = 0.0 ! ! A17 A(5,4,18) 93.7274 -DE/DX = 0.0 ! ! A18 A(10,4,18) 99.6492 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.7312 -DE/DX = 0.0 ! ! A20 A(4,5,11) 107.6833 -DE/DX = 0.0 ! ! A21 A(4,5,13) 109.4941 -DE/DX = 0.0 ! ! A22 A(6,5,11) 109.2788 -DE/DX = 0.0 ! ! A23 A(6,5,13) 111.6644 -DE/DX = 0.0 ! ! A24 A(11,5,13) 105.6695 -DE/DX = 0.0 ! ! A25 A(1,6,5) 112.73 -DE/DX = 0.0 ! ! A26 A(1,6,12) 109.49 -DE/DX = 0.0 ! ! A27 A(1,6,14) 107.6878 -DE/DX = 0.0 ! ! A28 A(5,6,12) 111.6655 -DE/DX = 0.0 ! ! A29 A(5,6,14) 109.2795 -DE/DX = 0.0 ! ! A30 A(12,6,14) 105.6689 -DE/DX = 0.0 ! ! A31 A(6,12,21) 123.5194 -DE/DX = 0.0 ! ! A32 A(5,13,21) 123.5056 -DE/DX = 0.0 ! ! A33 A(1,15,16) 106.8888 -DE/DX = 0.0 ! ! A34 A(1,15,18) 106.8152 -DE/DX = 0.0 ! ! A35 A(1,15,19) 88.4734 -DE/DX = 0.0 ! ! A36 A(16,15,18) 108.9919 -DE/DX = 0.0 ! ! A37 A(16,15,19) 114.2779 -DE/DX = 0.0 ! ! A38 A(18,15,19) 127.1133 -DE/DX = 0.0 ! ! A39 A(15,16,17) 106.8825 -DE/DX = 0.0 ! ! A40 A(16,17,20) 109.7872 -DE/DX = 0.0 ! ! A41 A(16,17,21) 109.8871 -DE/DX = 0.0 ! ! A42 A(16,17,23) 107.3904 -DE/DX = 0.0 ! ! A43 A(20,17,21) 110.0604 -DE/DX = 0.0 ! ! A44 A(20,17,23) 109.7873 -DE/DX = 0.0 ! ! A45 A(21,17,23) 109.8869 -DE/DX = 0.0 ! ! A46 A(4,18,15) 106.8174 -DE/DX = 0.0 ! ! A47 A(4,18,22) 88.4756 -DE/DX = 0.0 ! ! A48 A(4,18,23) 106.8861 -DE/DX = 0.0 ! ! A49 A(15,18,22) 127.1113 -DE/DX = 0.0 ! ! A50 A(15,18,23) 108.993 -DE/DX = 0.0 ! ! A51 A(22,18,23) 114.2774 -DE/DX = 0.0 ! ! A52 A(12,21,13) 60.4789 -DE/DX = 0.0 ! ! A53 A(12,21,17) 104.4992 -DE/DX = 0.0 ! ! A54 A(13,21,17) 104.5082 -DE/DX = 0.0 ! ! A55 A(17,23,18) 106.8821 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -34.4277 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 159.4823 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 171.6757 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 5.5857 -DE/DX = 0.0 ! ! D5 D(15,1,2,3) 65.2451 -DE/DX = 0.0 ! ! D6 D(15,1,2,8) -100.8449 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 32.6015 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 157.552 -DE/DX = 0.0 ! ! D9 D(2,1,6,14) -88.0182 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -172.5846 -DE/DX = 0.0 ! ! D11 D(7,1,6,12) -47.634 -DE/DX = 0.0 ! ! D12 D(7,1,6,14) 66.7957 -DE/DX = 0.0 ! ! D13 D(15,1,6,5) -70.0338 -DE/DX = 0.0 ! ! D14 D(15,1,6,12) 54.9168 -DE/DX = 0.0 ! ! D15 D(15,1,6,14) 169.3465 -DE/DX = 0.0 ! ! D16 D(2,1,15,16) -173.075 -DE/DX = 0.0 ! ! D17 D(2,1,15,18) -56.5206 -DE/DX = 0.0 ! ! D18 D(2,1,15,19) 71.9794 -DE/DX = 0.0 ! ! D19 D(6,1,15,16) -51.6503 -DE/DX = 0.0 ! ! D20 D(6,1,15,18) 64.9042 -DE/DX = 0.0 ! ! D21 D(6,1,15,19) -166.5958 -DE/DX = 0.0 ! ! D22 D(7,1,15,16) 65.0419 -DE/DX = 0.0 ! ! D23 D(7,1,15,18) -178.4036 -DE/DX = 0.0 ! ! D24 D(7,1,15,19) -49.9037 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) 0.0011 -DE/DX = 0.0 ! ! D26 D(1,2,3,9) -166.1603 -DE/DX = 0.0 ! ! D27 D(8,2,3,4) 166.1634 -DE/DX = 0.0 ! ! D28 D(8,2,3,9) 0.002 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) 34.4336 -DE/DX = 0.0 ! ! D30 D(2,3,4,10) -171.6781 -DE/DX = 0.0 ! ! D31 D(2,3,4,18) -65.253 -DE/DX = 0.0 ! ! D32 D(9,3,4,5) -159.4774 -DE/DX = 0.0 ! ! D33 D(9,3,4,10) -5.5892 -DE/DX = 0.0 ! ! D34 D(9,3,4,18) 100.8359 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) -32.6254 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 87.9913 -DE/DX = 0.0 ! ! D37 D(3,4,5,13) -157.5785 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) 172.5683 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) -66.815 -DE/DX = 0.0 ! ! D40 D(10,4,5,13) 47.6152 -DE/DX = 0.0 ! ! D41 D(18,4,5,6) 70.0196 -DE/DX = 0.0 ! ! D42 D(18,4,5,11) -169.3637 -DE/DX = 0.0 ! ! D43 D(18,4,5,13) -54.9336 -DE/DX = 0.0 ! ! D44 D(3,4,18,15) 56.5244 -DE/DX = 0.0 ! ! D45 D(3,4,18,22) -71.9747 -DE/DX = 0.0 ! ! D46 D(3,4,18,23) 173.0799 -DE/DX = 0.0 ! ! D47 D(5,4,18,15) -64.899 -DE/DX = 0.0 ! ! D48 D(5,4,18,22) 166.6019 -DE/DX = 0.0 ! ! D49 D(5,4,18,23) 51.6564 -DE/DX = 0.0 ! ! D50 D(10,4,18,15) 178.4078 -DE/DX = 0.0 ! ! D51 D(10,4,18,22) 49.9087 -DE/DX = 0.0 ! ! D52 D(10,4,18,23) -65.0367 -DE/DX = 0.0 ! ! D53 D(4,5,6,1) 0.0152 -DE/DX = 0.0 ! ! D54 D(4,5,6,12) -123.7403 -DE/DX = 0.0 ! ! D55 D(4,5,6,14) 119.7193 -DE/DX = 0.0 ! ! D56 D(11,5,6,1) -119.6836 -DE/DX = 0.0 ! ! D57 D(11,5,6,12) 116.5608 -DE/DX = 0.0 ! ! D58 D(11,5,6,14) 0.0205 -DE/DX = 0.0 ! ! D59 D(13,5,6,1) 123.7763 -DE/DX = 0.0 ! ! D60 D(13,5,6,12) 0.0207 -DE/DX = 0.0 ! ! D61 D(13,5,6,14) -116.5196 -DE/DX = 0.0 ! ! D62 D(4,5,13,21) 101.4771 -DE/DX = 0.0 ! ! D63 D(6,5,13,21) -24.0917 -DE/DX = 0.0 ! ! D64 D(11,5,13,21) -142.8033 -DE/DX = 0.0 ! ! D65 D(1,6,12,21) -101.5 -DE/DX = 0.0 ! ! D66 D(5,6,12,21) 24.065 -DE/DX = 0.0 ! ! D67 D(14,6,12,21) 142.7776 -DE/DX = 0.0 ! ! D68 D(6,12,21,13) -26.0271 -DE/DX = 0.0 ! ! D69 D(6,12,21,17) 72.6536 -DE/DX = 0.0 ! ! D70 D(5,13,21,12) 26.0383 -DE/DX = 0.0 ! ! D71 D(5,13,21,17) -72.6272 -DE/DX = 0.0 ! ! D72 D(1,15,16,17) 109.435 -DE/DX = 0.0 ! ! D73 D(18,15,16,17) -5.6665 -DE/DX = 0.0 ! ! D74 D(19,15,16,17) -154.4571 -DE/DX = 0.0 ! ! D75 D(1,15,18,4) -0.0011 -DE/DX = 0.0 ! ! D76 D(1,15,18,22) 101.1755 -DE/DX = 0.0 ! ! D77 D(1,15,18,23) -115.1487 -DE/DX = 0.0 ! ! D78 D(16,15,18,4) 115.1479 -DE/DX = 0.0 ! ! D79 D(16,15,18,22) -143.6755 -DE/DX = 0.0 ! ! D80 D(16,15,18,23) 0.0004 -DE/DX = 0.0 ! ! D81 D(19,15,18,4) -101.1739 -DE/DX = 0.0 ! ! D82 D(19,15,18,22) 0.0027 -DE/DX = 0.0 ! ! D83 D(19,15,18,23) 143.6786 -DE/DX = 0.0 ! ! D84 D(15,16,17,20) 128.3922 -DE/DX = 0.0 ! ! D85 D(15,16,17,21) -110.4234 -DE/DX = 0.0 ! ! D86 D(15,16,17,23) 9.0724 -DE/DX = 0.0 ! ! D87 D(16,17,21,12) 27.6343 -DE/DX = 0.0 ! ! D88 D(16,17,21,13) 90.3247 -DE/DX = 0.0 ! ! D89 D(20,17,21,12) 148.6546 -DE/DX = 0.0 ! ! D90 D(20,17,21,13) -148.6551 -DE/DX = 0.0 ! ! D91 D(23,17,21,12) -90.3251 -DE/DX = 0.0 ! ! D92 D(23,17,21,13) -27.6347 -DE/DX = 0.0 ! ! D93 D(16,17,23,18) -9.0721 -DE/DX = 0.0 ! ! D94 D(20,17,23,18) -128.3918 -DE/DX = 0.0 ! ! D95 D(21,17,23,18) 110.4238 -DE/DX = 0.0 ! ! D96 D(4,18,23,17) -109.4372 -DE/DX = 0.0 ! ! D97 D(15,18,23,17) 5.666 -DE/DX = 0.0 ! ! 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ERWIN WITH HIS PSI CAN DO CALCULATIONS QUITE A FEW. BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 0 days 0 hours 12 minutes 1.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 23 12:50:10 2017.