Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4888. 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 25-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Yr 3 TS Comp Lab\Exercise 2\Reactants Exo TS 2 MO.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integral= grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.49536 -0.72755 0. C -0.49516 -2.13388 0.00043 H -1.0901 -0.1828 -0.72631 H -1.08973 -2.67928 -0.72552 C 0.43426 -2.78513 0.80419 H 0.5938 -3.859 0.71176 C 0.43365 -0.07547 0.80336 H 0.59289 0.99837 0.71007 C 0.82509 -2.20028 2.13745 H 0.1064 -2.57192 2.89756 H 1.81652 -2.58987 2.44447 C 0.82483 -0.65931 2.13695 H 1.8162 -0.2692 2.44354 H 0.10617 -0.28742 2.89695 C 2.15652 -2.13101 -0.29324 H 1.89644 -2.84738 -1.04917 C 2.15644 -0.73017 -0.2937 H 1.89605 -0.01423 -1.04993 O 3.22564 -2.59527 0.50444 O 3.22531 -0.2652 0.50386 C 3.88964 -1.43 1.0618 H 4.93149 -1.42995 0.71456 H 3.747 -1.42974 2.15005 Add virtual bond connecting atoms C15 and C5 Dist= 4.05D+00. Add virtual bond connecting atoms C17 and C7 Dist= 4.05D+00. Add virtual bond connecting atoms H23 and H11 Dist= 4.29D+00. Add virtual bond connecting atoms H23 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) 1.4063 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0854 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3906 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0853 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.3907 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0896 calculate D2E/DX2 analytically ! ! R7 R(5,9) 1.5074 calculate D2E/DX2 analytically ! ! R8 R(5,15) 2.1444 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0896 calculate D2E/DX2 analytically ! ! R10 R(7,12) 1.5074 calculate D2E/DX2 analytically ! ! R11 R(7,17) 2.1448 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1101 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1086 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.541 calculate D2E/DX2 analytically ! ! R15 R(11,23) 2.2714 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.1086 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.1101 calculate D2E/DX2 analytically ! ! R18 R(13,23) 2.2718 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.0734 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4008 calculate D2E/DX2 analytically ! ! R21 R(15,19) 1.4124 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.0734 calculate D2E/DX2 analytically ! ! R23 R(17,20) 1.4124 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.4524 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.4524 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.0982 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.0976 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.1451 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 117.9479 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 121.1533 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 120.1479 calculate D2E/DX2 analytically ! ! A5 A(1,2,5) 117.9414 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 121.156 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 120.6883 calculate D2E/DX2 analytically ! ! A8 A(2,5,9) 120.1832 calculate D2E/DX2 analytically ! ! A9 A(2,5,15) 95.6311 calculate D2E/DX2 analytically ! ! A10 A(6,5,9) 114.7999 calculate D2E/DX2 analytically ! ! A11 A(6,5,15) 98.0265 calculate D2E/DX2 analytically ! ! A12 A(9,5,15) 97.242 calculate D2E/DX2 analytically ! ! A13 A(1,7,8) 120.686 calculate D2E/DX2 analytically ! ! A14 A(1,7,12) 120.1884 calculate D2E/DX2 analytically ! ! A15 A(1,7,17) 95.6228 calculate D2E/DX2 analytically ! ! A16 A(8,7,12) 114.8053 calculate D2E/DX2 analytically ! ! A17 A(8,7,17) 98.0274 calculate D2E/DX2 analytically ! ! A18 A(12,7,17) 97.2293 calculate D2E/DX2 analytically ! ! A19 A(5,9,10) 107.9304 calculate D2E/DX2 analytically ! ! A20 A(5,9,11) 109.9049 calculate D2E/DX2 analytically ! ! A21 A(5,9,12) 112.8081 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.7655 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.5653 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.5893 calculate D2E/DX2 analytically ! ! A25 A(9,11,23) 123.0035 calculate D2E/DX2 analytically ! ! A26 A(7,12,9) 112.8076 calculate D2E/DX2 analytically ! ! A27 A(7,12,13) 109.9029 calculate D2E/DX2 analytically ! ! A28 A(7,12,14) 107.9331 calculate D2E/DX2 analytically ! ! A29 A(9,12,13) 110.5888 calculate D2E/DX2 analytically ! ! A30 A(9,12,14) 109.5659 calculate D2E/DX2 analytically ! ! A31 A(13,12,14) 105.7653 calculate D2E/DX2 analytically ! ! A32 A(12,13,23) 122.9932 calculate D2E/DX2 analytically ! ! A33 A(5,15,16) 87.8352 calculate D2E/DX2 analytically ! ! A34 A(5,15,17) 107.768 calculate D2E/DX2 analytically ! ! A35 A(5,15,19) 102.6292 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 131.8455 calculate D2E/DX2 analytically ! ! A37 A(16,15,19) 111.208 calculate D2E/DX2 analytically ! ! A38 A(17,15,19) 109.2041 calculate D2E/DX2 analytically ! ! A39 A(7,17,15) 107.7658 calculate D2E/DX2 analytically ! ! A40 A(7,17,18) 87.8174 calculate D2E/DX2 analytically ! ! A41 A(7,17,20) 102.6237 calculate D2E/DX2 analytically ! ! A42 A(15,17,18) 131.852 calculate D2E/DX2 analytically ! ! A43 A(15,17,20) 109.2072 calculate D2E/DX2 analytically ! ! A44 A(18,17,20) 111.2129 calculate D2E/DX2 analytically ! ! A45 A(15,19,21) 107.402 calculate D2E/DX2 analytically ! ! A46 A(17,20,21) 107.4015 calculate D2E/DX2 analytically ! ! A47 A(19,21,20) 106.6736 calculate D2E/DX2 analytically ! ! A48 A(19,21,22) 108.2058 calculate D2E/DX2 analytically ! ! A49 A(19,21,23) 108.7402 calculate D2E/DX2 analytically ! ! A50 A(20,21,22) 108.2062 calculate D2E/DX2 analytically ! ! A51 A(20,21,23) 108.7389 calculate D2E/DX2 analytically ! ! A52 A(22,21,23) 115.8999 calculate D2E/DX2 analytically ! ! A53 A(11,23,13) 61.4346 calculate D2E/DX2 analytically ! ! A54 A(11,23,21) 103.8185 calculate D2E/DX2 analytically ! ! A55 A(13,23,21) 103.8079 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -0.0006 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,5) 170.1643 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,4) -170.1718 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,5) -0.007 calculate D2E/DX2 analytically ! ! D5 D(2,1,7,8) 169.2618 calculate D2E/DX2 analytically ! ! D6 D(2,1,7,12) -35.2863 calculate D2E/DX2 analytically ! ! D7 D(2,1,7,17) 66.4591 calculate D2E/DX2 analytically ! ! D8 D(3,1,7,8) -0.8054 calculate D2E/DX2 analytically ! ! D9 D(3,1,7,12) 154.6465 calculate D2E/DX2 analytically ! ! D10 D(3,1,7,17) -103.6081 calculate D2E/DX2 analytically ! ! D11 D(1,2,5,6) -169.2722 calculate D2E/DX2 analytically ! ! D12 D(1,2,5,9) 35.2996 calculate D2E/DX2 analytically ! ! D13 D(1,2,5,15) -66.4648 calculate D2E/DX2 analytically ! ! D14 D(4,2,5,6) 0.7885 calculate D2E/DX2 analytically ! ! D15 D(4,2,5,9) -154.6397 calculate D2E/DX2 analytically ! ! D16 D(4,2,5,15) 103.5959 calculate D2E/DX2 analytically ! ! D17 D(2,5,9,10) 87.5651 calculate D2E/DX2 analytically ! ! D18 D(2,5,9,11) -157.5448 calculate D2E/DX2 analytically ! ! D19 D(2,5,9,12) -33.6268 calculate D2E/DX2 analytically ! ! D20 D(6,5,9,10) -69.2359 calculate D2E/DX2 analytically ! ! D21 D(6,5,9,11) 45.6543 calculate D2E/DX2 analytically ! ! D22 D(6,5,9,12) 169.5723 calculate D2E/DX2 analytically ! ! D23 D(15,5,9,10) -171.5792 calculate D2E/DX2 analytically ! ! D24 D(15,5,9,11) -56.6891 calculate D2E/DX2 analytically ! ! D25 D(15,5,9,12) 67.2289 calculate D2E/DX2 analytically ! ! D26 D(2,5,15,16) -75.2792 calculate D2E/DX2 analytically ! ! D27 D(2,5,15,17) 58.266 calculate D2E/DX2 analytically ! ! D28 D(2,5,15,19) 173.4657 calculate D2E/DX2 analytically ! ! D29 D(6,5,15,16) 46.8493 calculate D2E/DX2 analytically ! ! D30 D(6,5,15,17) -179.6054 calculate D2E/DX2 analytically ! ! D31 D(6,5,15,19) -64.4057 calculate D2E/DX2 analytically ! ! D32 D(9,5,15,16) 163.2679 calculate D2E/DX2 analytically ! ! D33 D(9,5,15,17) -63.1868 calculate D2E/DX2 analytically ! ! D34 D(9,5,15,19) 52.0129 calculate D2E/DX2 analytically ! ! D35 D(1,7,12,9) 33.6134 calculate D2E/DX2 analytically ! ! D36 D(1,7,12,13) 157.5289 calculate D2E/DX2 analytically ! ! D37 D(1,7,12,14) -87.5807 calculate D2E/DX2 analytically ! ! D38 D(8,7,12,9) -169.5651 calculate D2E/DX2 analytically ! ! D39 D(8,7,12,13) -45.6496 calculate D2E/DX2 analytically ! ! D40 D(8,7,12,14) 69.2408 calculate D2E/DX2 analytically ! ! D41 D(17,7,12,9) -67.2258 calculate D2E/DX2 analytically ! ! D42 D(17,7,12,13) 56.6897 calculate D2E/DX2 analytically ! ! D43 D(17,7,12,14) 171.5801 calculate D2E/DX2 analytically ! ! D44 D(1,7,17,15) -58.2573 calculate D2E/DX2 analytically ! ! D45 D(1,7,17,18) 75.2872 calculate D2E/DX2 analytically ! ! D46 D(1,7,17,20) -173.4571 calculate D2E/DX2 analytically ! ! D47 D(8,7,17,15) 179.6183 calculate D2E/DX2 analytically ! ! D48 D(8,7,17,18) -46.8372 calculate D2E/DX2 analytically ! ! D49 D(8,7,17,20) 64.4185 calculate D2E/DX2 analytically ! ! D50 D(12,7,17,15) 63.1967 calculate D2E/DX2 analytically ! ! D51 D(12,7,17,18) -163.2588 calculate D2E/DX2 analytically ! ! D52 D(12,7,17,20) -52.0031 calculate D2E/DX2 analytically ! ! D53 D(5,9,11,23) 98.6376 calculate D2E/DX2 analytically ! ! D54 D(10,9,11,23) -145.1023 calculate D2E/DX2 analytically ! ! D55 D(12,9,11,23) -26.5623 calculate D2E/DX2 analytically ! ! D56 D(5,9,12,7) 0.0071 calculate D2E/DX2 analytically ! ! D57 D(5,9,12,13) -123.5294 calculate D2E/DX2 analytically ! ! D58 D(5,9,12,14) 120.2688 calculate D2E/DX2 analytically ! ! D59 D(10,9,12,7) -120.2511 calculate D2E/DX2 analytically ! ! D60 D(10,9,12,13) 116.2125 calculate D2E/DX2 analytically ! ! D61 D(10,9,12,14) 0.0106 calculate D2E/DX2 analytically ! ! D62 D(11,9,12,7) 123.5469 calculate D2E/DX2 analytically ! ! D63 D(11,9,12,13) 0.0105 calculate D2E/DX2 analytically ! ! D64 D(11,9,12,14) -116.1913 calculate D2E/DX2 analytically ! ! D65 D(9,11,23,13) 29.1306 calculate D2E/DX2 analytically ! ! D66 D(9,11,23,21) -69.2608 calculate D2E/DX2 analytically ! ! D67 D(7,12,13,23) -98.6602 calculate D2E/DX2 analytically ! ! D68 D(9,12,13,23) 26.5373 calculate D2E/DX2 analytically ! ! D69 D(14,12,13,23) 145.0776 calculate D2E/DX2 analytically ! ! D70 D(12,13,23,11) -29.1189 calculate D2E/DX2 analytically ! ! D71 D(12,13,23,21) 69.2901 calculate D2E/DX2 analytically ! ! D72 D(5,15,17,7) -0.0055 calculate D2E/DX2 analytically ! ! D73 D(5,15,17,18) -103.4976 calculate D2E/DX2 analytically ! ! D74 D(5,15,17,20) 110.7659 calculate D2E/DX2 analytically ! ! D75 D(16,15,17,7) 103.511 calculate D2E/DX2 analytically ! ! D76 D(16,15,17,18) 0.019 calculate D2E/DX2 analytically ! ! D77 D(16,15,17,20) -145.7175 calculate D2E/DX2 analytically ! ! D78 D(19,15,17,7) -110.783 calculate D2E/DX2 analytically ! ! D79 D(19,15,17,18) 145.725 calculate D2E/DX2 analytically ! ! D80 D(19,15,17,20) -0.0116 calculate D2E/DX2 analytically ! ! D81 D(5,15,19,21) -112.0882 calculate D2E/DX2 analytically ! ! D82 D(16,15,19,21) 155.3085 calculate D2E/DX2 analytically ! ! D83 D(17,15,19,21) 2.0666 calculate D2E/DX2 analytically ! ! D84 D(7,17,20,21) 112.1026 calculate D2E/DX2 analytically ! ! D85 D(15,17,20,21) -2.0482 calculate D2E/DX2 analytically ! ! D86 D(18,17,20,21) -155.3147 calculate D2E/DX2 analytically ! ! D87 D(15,19,21,20) -3.2583 calculate D2E/DX2 analytically ! ! D88 D(15,19,21,22) -119.48 calculate D2E/DX2 analytically ! ! D89 D(15,19,21,23) 113.8545 calculate D2E/DX2 analytically ! ! D90 D(17,20,21,19) 3.2514 calculate D2E/DX2 analytically ! ! D91 D(17,20,21,22) 119.4729 calculate D2E/DX2 analytically ! ! D92 D(17,20,21,23) -113.8622 calculate D2E/DX2 analytically ! ! D93 D(19,21,23,11) -26.1654 calculate D2E/DX2 analytically ! ! D94 D(19,21,23,13) -89.6386 calculate D2E/DX2 analytically ! ! D95 D(20,21,23,11) 89.6219 calculate D2E/DX2 analytically ! ! D96 D(20,21,23,13) 26.1487 calculate D2E/DX2 analytically ! ! D97 D(22,21,23,11) -148.272 calculate D2E/DX2 analytically ! ! D98 D(22,21,23,13) 148.2548 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.495356 -0.727554 0.000000 2 6 0 -0.495159 -2.133877 0.000428 3 1 0 -1.090098 -0.182800 -0.726311 4 1 0 -1.089732 -2.679279 -0.725517 5 6 0 0.434263 -2.785131 0.804192 6 1 0 0.593797 -3.858999 0.711758 7 6 0 0.433649 -0.075468 0.803362 8 1 0 0.592891 0.998366 0.710066 9 6 0 0.825090 -2.200282 2.137451 10 1 0 0.106405 -2.571917 2.897560 11 1 0 1.816523 -2.589874 2.444465 12 6 0 0.824835 -0.659312 2.136953 13 1 0 1.816202 -0.269200 2.443536 14 1 0 0.106173 -0.287415 2.896950 15 6 0 2.156519 -2.131005 -0.293244 16 1 0 1.896438 -2.847380 -1.049167 17 6 0 2.156440 -0.730168 -0.293704 18 1 0 1.896055 -0.014230 -1.049931 19 8 0 3.225642 -2.595269 0.504444 20 8 0 3.225306 -0.265197 0.503862 21 6 0 3.889641 -1.430004 1.061797 22 1 0 4.931493 -1.429947 0.714561 23 1 0 3.747001 -1.429739 2.150054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406323 0.000000 3 H 1.085358 2.165365 0.000000 4 H 2.165384 1.085346 2.496479 0.000000 5 C 2.396777 1.390681 3.382047 2.161892 0.000000 6 H 3.390988 2.160523 4.291618 2.508340 1.089581 7 C 1.390560 2.396755 2.161764 3.382010 2.709663 8 H 2.160388 3.390927 2.508144 4.291526 3.787991 9 C 2.912250 2.512834 3.992407 3.477437 1.507439 10 H 3.487068 2.991176 4.502437 3.816930 2.129587 11 H 3.845573 3.394867 4.929125 4.301523 2.153895 12 C 2.512793 2.912296 3.477400 3.992439 2.539272 13 H 3.394740 3.845541 4.301392 4.929080 3.305618 14 H 2.991301 3.487243 3.817071 4.502607 3.275037 15 C 3.014649 2.667892 3.810980 3.320483 2.144391 16 H 3.363791 2.707485 4.015423 3.008358 2.361519 17 C 2.668013 3.014613 3.320658 3.810922 2.897265 18 H 2.707403 3.363638 3.008364 4.015303 3.640398 19 O 4.193882 3.783025 5.095133 4.488019 2.813840 20 O 3.782985 4.193718 4.488076 5.094970 3.772292 21 C 4.566076 4.566006 5.436051 5.435930 3.720533 22 H 5.518573 5.518519 6.315936 6.315838 4.697833 23 H 4.807639 4.807559 5.764188 5.764048 3.823959 6 7 8 9 10 6 H 0.000000 7 C 3.788027 0.000000 8 H 4.857365 1.089579 0.000000 9 C 2.199418 2.539263 3.510369 0.000000 10 H 2.582995 3.274906 4.215296 1.110129 0.000000 11 H 2.471439 3.305722 4.169038 1.108593 1.769215 12 C 3.510350 1.507437 2.199477 1.540970 2.180074 13 H 4.168931 2.153870 2.471463 2.192047 2.903799 14 H 4.215336 2.129618 2.583135 2.180078 2.284502 15 C 2.537340 2.897595 3.639303 2.772324 3.818193 16 H 2.412696 3.640757 4.425370 3.423603 4.342436 17 C 3.639010 2.144806 2.537729 3.137554 4.216497 18 H 4.425118 2.361583 2.412711 4.010635 5.032623 19 O 2.926876 3.772794 4.459582 2.930081 3.931563 20 O 4.459089 2.814080 2.927238 3.489155 4.558321 21 C 4.109152 3.720946 4.109654 3.337938 4.357392 22 H 4.971510 4.698202 4.971940 4.413681 5.417661 23 H 4.232339 3.824386 4.232927 3.021830 3.888094 11 12 13 14 15 11 H 0.000000 12 C 2.192049 0.000000 13 H 2.320674 1.108598 0.000000 14 H 2.903680 1.110125 1.769213 0.000000 15 C 2.796642 3.137693 3.327476 4.216643 0.000000 16 H 3.504021 4.010902 4.341938 5.032923 1.073431 17 C 3.327404 2.772415 2.796558 3.818363 1.400837 18 H 4.341782 3.423430 3.503669 4.342370 2.262996 19 O 2.397775 3.489540 3.340239 4.558658 1.412399 20 O 3.339870 2.929944 2.397483 3.931457 2.293234 21 C 2.748616 3.338108 2.748785 4.357514 2.308950 22 H 3.747137 4.413810 3.747229 5.417741 3.034408 23 H 2.271417 3.022050 2.271776 3.888237 2.998518 16 17 18 19 20 16 H 0.000000 17 C 2.262943 0.000000 18 H 2.833150 1.073428 0.000000 19 O 2.060109 2.293215 3.293273 0.000000 20 O 3.293244 1.412368 2.060137 2.330072 0.000000 21 C 3.230787 2.308926 3.230820 1.452370 1.452380 22 H 3.785685 3.034338 3.785706 2.076548 2.076562 23 H 3.958447 2.998539 3.958481 2.082860 2.082852 21 22 23 21 C 0.000000 22 H 1.098193 0.000000 23 H 1.097565 1.861091 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.023530 -0.702726 -0.702779 2 6 0 2.023333 0.703597 -0.702351 3 1 0 2.618272 -1.247480 -1.429090 4 1 0 2.617906 1.248999 -1.428296 5 6 0 1.093911 1.354851 0.101413 6 1 0 0.934377 2.428719 0.008979 7 6 0 1.094525 -1.354812 0.100583 8 1 0 0.935283 -2.428646 0.007287 9 6 0 0.703084 0.770002 1.434672 10 1 0 1.421769 1.141637 2.194781 11 1 0 -0.288349 1.159594 1.741686 12 6 0 0.703339 -0.770968 1.434174 13 1 0 -0.288028 -1.161080 1.740757 14 1 0 1.422001 -1.142865 2.194171 15 6 0 -0.628345 0.700725 -0.996023 16 1 0 -0.368264 1.417100 -1.751946 17 6 0 -0.628266 -0.700112 -0.996483 18 1 0 -0.367881 -1.416050 -1.752710 19 8 0 -1.697468 1.164989 -0.198335 20 8 0 -1.697132 -1.165083 -0.198917 21 6 0 -2.361467 -0.000276 0.359018 22 1 0 -3.403319 -0.000333 0.011782 23 1 0 -2.218827 -0.000541 1.447275 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000355 1.0977824 1.0231588 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 3.823917388452 -1.327959528101 -1.328059934125 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 3.823545194543 1.329605796289 -1.327251131340 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H3 Shell 3 S 6 bf 9 - 9 4.947816856360 -2.357395432632 -2.700588811427 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H4 Shell 4 S 6 bf 10 - 10 4.947125362406 2.360266173890 -2.699088368878 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C5 Shell 5 SP 6 bf 11 - 14 2.067192190702 2.560297553520 0.191642704133 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H6 Shell 6 S 6 bf 15 - 15 1.765716684539 4.589613985707 0.016967758765 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 16 - 19 2.068352324285 -2.560223428929 0.190074231442 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 20 - 20 1.767428492712 -4.589475591810 0.013770342149 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 21 - 24 1.328636161205 1.455093137255 2.711137078338 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 25 - 25 2.686754008724 2.157381466673 4.147534919479 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 26 - 26 -0.544900665145 2.191315378724 3.291309457299 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C12 Shell 12 SP 6 bf 27 - 30 1.329117951366 -1.456918141753 2.710195994723 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 31 - 31 -0.544294198600 -2.194122925003 3.289553901722 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 2.687192291757 -2.159701663370 4.146382186538 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C15 Shell 15 SP 6 bf 33 - 36 -1.187400018223 1.324178657711 -1.882210784237 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H16 Shell 16 S 6 bf 37 - 37 -0.695918114014 2.677931200967 -3.310698231786 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C17 Shell 17 SP 6 bf 38 - 41 -1.187250811677 -1.323019629107 -1.883080058258 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 42 - 42 -0.695194514381 -2.675946392441 -3.312141982552 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O19 Shell 19 SP 6 bf 43 - 46 -3.207749663476 2.201510533513 -0.374798924748 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O20 Shell 20 SP 6 bf 47 - 50 -3.207114851587 -2.201687416411 -0.375898745357 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C21 Shell 21 SP 6 bf 51 - 54 -4.462525994045 -0.000521149942 0.678445604595 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H22 Shell 22 S 6 bf 55 - 55 -6.431340945047 -0.000628803480 0.022264661116 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 56 - 56 -4.192975458466 -0.001021935698 2.734953296790 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3633672583 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.543300287950E-02 A.U. after 18 cycles NFock= 17 Conv=0.52D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.16D-03 Max=3.59D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.87D-04 Max=8.03D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.62D-04 Max=2.38D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.84D-05 Max=5.65D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.98D-06 Max=8.27D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.58D-06 Max=1.66D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=3.68D-07 Max=4.34D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 45 RMS=1.00D-07 Max=1.24D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=1.73D-08 Max=1.62D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.66D-09 Max=1.94D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16989 -1.08389 -1.06195 -0.97185 -0.94750 Alpha occ. eigenvalues -- -0.94382 -0.87095 -0.80574 -0.78358 -0.76468 Alpha occ. eigenvalues -- -0.65774 -0.64636 -0.62453 -0.59962 -0.57202 Alpha occ. eigenvalues -- -0.57093 -0.55800 -0.52433 -0.50339 -0.50086 Alpha occ. eigenvalues -- -0.49231 -0.48979 -0.47427 -0.46324 -0.43305 Alpha occ. eigenvalues -- -0.42410 -0.42274 -0.39272 -0.30820 -0.30190 Alpha virt. eigenvalues -- 0.01161 0.01458 0.05898 0.07900 0.08625 Alpha virt. eigenvalues -- 0.10959 0.15053 0.15320 0.15900 0.16613 Alpha virt. eigenvalues -- 0.17784 0.17930 0.18452 0.18523 0.19414 Alpha virt. eigenvalues -- 0.20263 0.20760 0.20874 0.21393 0.21796 Alpha virt. eigenvalues -- 0.22341 0.23073 0.23449 0.23711 0.23926 Alpha virt. eigenvalues -- 0.23991 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16989 -1.08389 -1.06195 -0.97185 -0.94750 1 1 C 1S 0.05037 0.35482 -0.01503 0.14086 0.38544 2 1PX -0.02395 -0.08929 0.00891 -0.01439 0.01145 3 1PY 0.00885 0.06365 0.01133 0.03196 0.09445 4 1PZ 0.01353 0.07426 -0.00401 -0.03794 -0.02282 5 2 C 1S 0.05036 0.35476 0.01500 0.14086 0.38379 6 1PX -0.02395 -0.08926 -0.00891 -0.01439 0.01201 7 1PY -0.00886 -0.06376 0.01133 -0.03194 -0.09561 8 1PZ 0.01353 0.07420 0.00401 -0.03795 -0.02331 9 3 H 1S 0.01265 0.10628 -0.00634 0.06573 0.16490 10 4 H 1S 0.01265 0.10626 0.00633 0.06572 0.16414 11 5 C 1S 0.07568 0.34942 0.04557 -0.01414 0.04218 12 1PX -0.01825 0.03889 -0.01517 0.02022 0.12728 13 1PY -0.02592 -0.10881 0.00250 0.00172 -0.03212 14 1PZ 0.00110 0.00646 -0.00276 -0.13297 -0.13714 15 6 H 1S 0.02719 0.11186 0.02571 0.00009 -0.00131 16 7 C 1S 0.07567 0.34948 -0.04557 -0.01418 0.04529 17 1PX -0.01824 0.03886 0.01516 0.02025 0.12751 18 1PY 0.02592 0.10884 0.00249 -0.00163 0.03214 19 1PZ 0.00112 0.00651 0.00276 -0.13296 -0.13715 20 8 H 1S 0.02718 0.11187 -0.02570 0.00008 0.00017 21 9 C 1S 0.08107 0.32367 0.02500 -0.30788 -0.28450 22 1PX -0.01142 0.03523 -0.00482 0.00650 0.03082 23 1PY -0.01307 -0.04995 0.01502 0.05626 0.04969 24 1PZ -0.02366 -0.07934 -0.01047 -0.03810 -0.04035 25 10 H 1S 0.02515 0.12581 0.00897 -0.14068 -0.12450 26 11 H 1S 0.04718 0.11256 0.02050 -0.14376 -0.13466 27 12 C 1S 0.08107 0.32367 -0.02502 -0.30789 -0.28295 28 1PX -0.01142 0.03522 0.00481 0.00652 0.03103 29 1PY 0.01309 0.05001 0.01501 -0.05623 -0.05057 30 1PZ -0.02365 -0.07931 0.01048 -0.03813 -0.04092 31 13 H 1S 0.04718 0.11256 -0.02051 -0.14375 -0.13396 32 14 H 1S 0.02514 0.12581 -0.00898 -0.14069 -0.12377 33 15 C 1S 0.29180 0.07908 0.15748 0.36399 -0.22087 34 1PX -0.13046 0.09776 -0.11557 0.00272 0.01691 35 1PY -0.07011 -0.01762 0.11099 -0.07828 0.04152 36 1PZ 0.10476 -0.00691 0.08470 -0.04914 0.00418 37 16 H 1S 0.07241 0.05047 0.06544 0.16181 -0.08364 38 17 C 1S 0.29182 0.07905 -0.15744 0.36398 -0.22032 39 1PX -0.13048 0.09776 0.11552 0.00271 0.01724 40 1PY 0.07001 0.01765 0.11109 0.07831 -0.04191 41 1PZ 0.10483 -0.00692 -0.08465 -0.04908 0.00415 42 18 H 1S 0.07241 0.05048 -0.06543 0.16180 -0.08316 43 19 O 1S 0.47128 -0.14685 0.62427 -0.04710 0.05231 44 1PX 0.05742 0.03528 0.05466 0.16517 -0.14886 45 1PY -0.21078 0.05206 -0.08858 0.04785 -0.05385 46 1PZ -0.03228 -0.00505 -0.03467 -0.15666 0.10297 47 20 O 1S 0.47135 -0.14689 -0.62423 -0.04709 0.05170 48 1PX 0.05736 0.03529 -0.05463 0.16517 -0.14851 49 1PY 0.21082 -0.05205 -0.08858 -0.04771 0.05361 50 1PZ -0.03220 -0.00507 0.03465 -0.15669 0.10284 51 21 C 1S 0.33187 -0.11907 0.00004 -0.34960 0.29618 52 1PX 0.15157 -0.02325 -0.00002 0.02436 -0.03452 53 1PY 0.00004 -0.00001 0.25060 0.00001 0.00022 54 1PZ -0.11790 0.04119 0.00006 -0.04428 0.00187 55 22 H 1S 0.10121 -0.04737 0.00001 -0.15740 0.14578 56 23 H 1S 0.10828 -0.02763 0.00001 -0.18248 0.12004 6 7 8 9 10 O O O O O Eigenvalues -- -0.94382 -0.87095 -0.80574 -0.78358 -0.76468 1 1 C 1S -0.23641 -0.07761 0.00975 -0.29726 -0.19348 2 1PX 0.07876 -0.02542 -0.00869 0.01663 -0.17506 3 1PY 0.16983 -0.01740 -0.00556 0.19935 -0.22351 4 1PZ -0.06395 -0.01097 -0.02740 0.01127 0.15036 5 2 C 1S 0.23905 -0.07765 -0.00970 0.29753 -0.19321 6 1PX -0.07874 -0.02541 0.00873 -0.01655 -0.17514 7 1PY 0.16908 0.01737 -0.00564 0.19907 0.22354 8 1PZ 0.06388 -0.01097 0.02737 -0.01130 0.15048 9 3 H 1S -0.10851 -0.03510 0.01379 -0.19234 -0.13864 10 4 H 1S 0.10964 -0.03512 -0.01376 0.19250 -0.13846 11 5 C 1S 0.45411 -0.02359 0.05751 0.06493 0.36566 12 1PX 0.03425 -0.04073 0.02490 0.17617 -0.02615 13 1PY 0.01872 -0.00082 -0.00327 -0.00862 0.13715 14 1PZ 0.00160 -0.01771 0.11100 -0.23803 -0.01597 15 6 H 1S 0.21778 -0.00846 0.01276 0.01901 0.25251 16 7 C 1S -0.45379 -0.02350 -0.05762 -0.06526 0.36555 17 1PX -0.03339 -0.04071 -0.02486 -0.17614 -0.02629 18 1PY 0.01893 0.00079 -0.00316 -0.00868 -0.13715 19 1PZ -0.00249 -0.01767 -0.11097 0.23805 -0.01587 20 8 H 1S -0.21777 -0.00841 -0.01284 -0.01926 0.25247 21 9 C 1S 0.23356 -0.02637 0.17094 -0.31599 -0.15490 22 1PX 0.02809 -0.02641 0.01189 0.02755 0.03886 23 1PY 0.13954 0.00029 0.09392 -0.17140 0.15152 24 1PZ -0.07900 -0.00223 0.00729 -0.03225 -0.19132 25 10 H 1S 0.11058 -0.02196 0.10081 -0.17608 -0.10284 26 11 H 1S 0.10552 0.00699 0.09155 -0.19322 -0.08807 27 12 C 1S -0.23544 -0.02630 -0.17090 0.31613 -0.15463 28 1PX -0.02794 -0.02639 -0.01193 -0.02752 0.03889 29 1PY 0.13914 -0.00034 0.09396 -0.17129 -0.15152 30 1PZ 0.07880 -0.00224 -0.00719 0.03228 -0.19137 31 13 H 1S -0.10642 0.00701 -0.09153 0.19328 -0.08789 32 14 H 1S -0.11140 -0.02192 -0.10079 0.17617 -0.10270 33 15 C 1S 0.08176 0.26143 -0.33696 -0.09351 -0.04202 34 1PX 0.05066 0.11498 0.02724 0.02449 0.06285 35 1PY 0.05913 -0.21534 -0.22904 -0.06339 0.08137 36 1PZ 0.00122 -0.11233 0.03609 -0.00900 0.03024 37 16 H 1S 0.07156 0.10568 -0.25181 -0.05401 0.01548 38 17 C 1S -0.08322 0.26143 0.33700 0.09354 -0.04186 39 1PX -0.05048 0.11495 -0.02718 -0.02450 0.06280 40 1PY 0.05887 0.21542 -0.22900 -0.06335 -0.08149 41 1PZ -0.00115 -0.11221 -0.03623 0.00893 0.03017 42 18 H 1S -0.07211 0.10569 0.25182 0.05401 0.01560 43 19 O 1S -0.09080 -0.37414 0.10976 0.04679 0.03743 44 1PX 0.05459 -0.09075 -0.28288 -0.11637 -0.01529 45 1PY 0.02208 -0.16768 -0.06264 -0.02363 0.03601 46 1PZ -0.02360 0.07001 0.24507 0.06968 0.03442 47 20 O 1S 0.09106 -0.37411 -0.10981 -0.04680 0.03738 48 1PX -0.05563 -0.09080 0.28289 0.11636 -0.01509 49 1PY 0.02244 0.16763 -0.06242 -0.02354 -0.03607 50 1PZ 0.02435 0.07012 -0.24515 -0.06972 0.03423 51 21 C 1S 0.00105 0.43117 0.00001 0.00000 0.04224 52 1PX -0.00012 -0.09799 -0.00005 -0.00002 -0.02503 53 1PY -0.06683 -0.00005 0.27617 0.10145 0.00009 54 1PZ 0.00001 0.08082 0.00006 0.00001 0.01774 55 22 H 1S 0.00052 0.23012 0.00001 0.00000 0.03095 56 23 H 1S 0.00044 0.23109 0.00000 -0.00001 0.02120 11 12 13 14 15 O O O O O Eigenvalues -- -0.65774 -0.64636 -0.62453 -0.59962 -0.57202 1 1 C 1S -0.01425 0.02937 -0.03583 0.23070 0.01923 2 1PX -0.06884 0.07036 -0.19177 0.12894 0.05202 3 1PY 0.06250 -0.03259 0.19558 -0.13110 0.06953 4 1PZ 0.11715 -0.16562 0.15880 -0.10417 0.04296 5 2 C 1S -0.01425 0.02933 -0.03592 -0.23071 0.01935 6 1PX -0.06883 0.07034 -0.19173 -0.12886 0.05214 7 1PY -0.06259 0.03269 -0.19578 -0.13124 -0.06948 8 1PZ 0.11710 -0.16558 0.15869 0.10405 0.04275 9 3 H 1S -0.10089 0.11987 -0.21940 0.25447 -0.01390 10 4 H 1S -0.10088 0.11983 -0.21947 -0.25445 -0.01370 11 5 C 1S 0.02669 -0.01464 -0.05581 0.22116 0.00922 12 1PX 0.01839 -0.11321 -0.03101 -0.13857 -0.00557 13 1PY -0.12928 0.12155 -0.29053 0.17467 -0.02463 14 1PZ 0.03985 -0.06272 -0.01516 -0.00373 0.08073 15 6 H 1S -0.07859 0.08653 -0.20883 0.24498 -0.01440 16 7 C 1S 0.02668 -0.01468 -0.05586 -0.22117 0.00945 17 1PX 0.01836 -0.11312 -0.03106 0.13851 -0.00554 18 1PY 0.12925 -0.12155 0.29060 0.17469 0.02452 19 1PZ 0.03994 -0.06280 -0.01496 0.00384 0.08083 20 8 H 1S -0.07859 0.08651 -0.20889 -0.24497 -0.01426 21 9 C 1S -0.03708 -0.02635 -0.01676 -0.16836 -0.00848 22 1PX 0.01442 -0.23286 -0.02046 0.00302 0.01517 23 1PY -0.03128 0.06313 -0.14506 -0.06470 0.02056 24 1PZ -0.12961 0.02852 -0.14813 -0.17460 -0.08614 25 10 H 1S -0.07538 -0.08125 -0.11861 -0.17285 -0.03371 26 11 H 1S -0.05288 0.16719 -0.04686 -0.12668 -0.02182 27 12 C 1S -0.03706 -0.02630 -0.01674 0.16838 -0.00860 28 1PX 0.01442 -0.23282 -0.02051 -0.00301 0.01527 29 1PY 0.03136 -0.06325 0.14515 -0.06482 -0.02045 30 1PZ -0.12957 0.02851 -0.14802 0.17460 -0.08635 31 13 H 1S -0.05286 0.16721 -0.04683 0.12668 -0.02198 32 14 H 1S -0.07537 -0.08119 -0.11860 0.17289 -0.03384 33 15 C 1S -0.07134 0.01616 0.04092 0.03965 -0.02153 34 1PX -0.05309 0.09275 0.14227 0.10803 -0.25441 35 1PY -0.25482 0.06629 0.09475 0.02871 0.18049 36 1PZ 0.25131 0.13361 -0.03158 -0.05788 0.20297 37 16 H 1S -0.26671 0.00224 0.09420 0.08634 -0.07198 38 17 C 1S -0.07135 0.01615 0.04090 -0.03967 -0.02182 39 1PX -0.05316 0.09276 0.14231 -0.10804 -0.25463 40 1PY 0.25467 -0.06636 -0.09471 0.02863 -0.18047 41 1PZ 0.25146 0.13355 -0.03165 0.05798 0.20325 42 18 H 1S -0.26672 0.00227 0.09422 -0.08639 -0.07247 43 19 O 1S -0.14364 -0.00051 0.12566 -0.02638 -0.15325 44 1PX 0.11171 0.23585 0.02278 -0.12731 0.31757 45 1PY -0.27361 0.06620 0.21343 -0.04271 -0.00399 46 1PZ 0.09816 0.21843 0.10833 0.11781 -0.29397 47 20 O 1S -0.14364 -0.00049 0.12566 0.02633 -0.15315 48 1PX 0.11167 0.23592 0.02284 0.12730 0.31791 49 1PY 0.27360 -0.06627 -0.21349 -0.04257 0.00408 50 1PZ 0.09829 0.21836 0.10825 -0.11794 -0.29427 51 21 C 1S -0.09886 0.01920 0.03060 0.00001 0.14283 52 1PX 0.32124 0.22114 -0.05172 -0.00010 -0.31604 53 1PY 0.00007 -0.00004 -0.00007 0.15656 0.00015 54 1PZ -0.05321 0.41439 0.23576 -0.00005 0.15163 55 22 H 1S -0.23988 -0.20493 0.00451 0.00007 0.25926 56 23 H 1S -0.07024 0.30829 0.16746 -0.00007 0.15704 16 17 18 19 20 O O O O O Eigenvalues -- -0.57093 -0.55800 -0.52433 -0.50339 -0.50086 1 1 C 1S -0.05171 -0.00176 -0.00944 0.01734 0.01880 2 1PX -0.03373 0.00232 0.24117 -0.18618 -0.03746 3 1PY 0.02457 -0.11410 0.27998 0.02420 0.16941 4 1PZ 0.07523 0.12492 -0.07035 0.24723 0.07058 5 2 C 1S 0.05168 -0.00178 -0.00947 -0.01726 0.01887 6 1PX 0.03360 0.00227 0.24123 0.18611 -0.03821 7 1PY 0.02479 0.11402 -0.27988 0.02374 -0.16956 8 1PZ -0.07526 0.12496 -0.07050 -0.24690 0.07154 9 3 H 1S -0.08436 -0.01875 0.02544 -0.19968 -0.10349 10 4 H 1S 0.08437 -0.01875 0.02538 0.19928 -0.10436 11 5 C 1S -0.11595 -0.02140 0.01446 -0.08575 -0.00364 12 1PX -0.01804 0.20341 -0.15326 -0.15807 -0.00578 13 1PY -0.06129 0.01633 0.04513 0.38786 0.01072 14 1PZ -0.04912 -0.02939 0.35749 -0.06282 0.01697 15 6 H 1S -0.09273 -0.02006 0.03740 0.26624 0.01227 16 7 C 1S 0.11592 -0.02141 0.01451 0.08574 -0.00398 17 1PX 0.01808 0.20345 -0.15324 0.15788 -0.00650 18 1PY -0.06132 -0.01613 -0.04545 0.38783 -0.01234 19 1PZ 0.04887 -0.02935 0.35749 0.06322 0.01671 20 8 H 1S 0.09272 -0.02016 0.03743 -0.26620 0.01338 21 9 C 1S 0.07159 -0.02981 -0.00609 -0.03423 -0.00912 22 1PX -0.03922 0.37892 0.19580 -0.19738 -0.07077 23 1PY 0.02605 0.00866 0.26787 0.01284 0.07321 24 1PZ 0.10057 0.20928 -0.22512 0.13323 0.00851 25 10 H 1S 0.07034 0.26058 0.04166 -0.04031 -0.01843 26 11 H 1S 0.08449 -0.18900 -0.10308 0.14759 0.06197 27 12 C 1S -0.07157 -0.02976 -0.00611 0.03419 -0.00926 28 1PX 0.03918 0.37894 0.19591 0.19699 -0.07158 29 1PY 0.02623 -0.00868 -0.26766 0.01267 -0.07329 30 1PZ -0.10037 0.20930 -0.22532 -0.13322 0.00897 31 13 H 1S -0.08444 -0.18902 -0.10309 -0.14728 0.06258 32 14 H 1S -0.07029 0.26061 0.04161 0.04015 -0.01861 33 15 C 1S 0.19177 0.03204 0.03618 -0.03533 -0.06855 34 1PX 0.17361 -0.05646 0.03746 0.02200 -0.08318 35 1PY 0.11840 0.02012 -0.06588 -0.00264 0.37843 36 1PZ -0.25311 -0.04576 -0.06040 0.03231 -0.18568 37 16 H 1S 0.31463 0.03726 0.01936 -0.02110 0.23018 38 17 C 1S -0.19173 0.03207 0.03614 0.03506 -0.06872 39 1PX -0.17322 -0.05645 0.03744 -0.02231 -0.08305 40 1PY 0.11851 -0.02011 0.06594 -0.00418 -0.37831 41 1PZ 0.25289 -0.04576 -0.06032 -0.03314 -0.18575 42 18 H 1S -0.31453 0.03725 0.01930 0.02208 0.23004 43 19 O 1S -0.08258 -0.00333 0.04428 0.01757 -0.12846 44 1PX -0.27899 0.12116 -0.04549 0.06761 -0.01426 45 1PY -0.12355 0.01067 0.06036 0.07566 -0.29037 46 1PZ 0.16028 0.06690 0.07987 0.10095 -0.06336 47 20 O 1S 0.08282 -0.00333 0.04433 -0.01810 -0.12836 48 1PX 0.27855 0.12115 -0.04543 -0.06779 -0.01410 49 1PY -0.12345 -0.01064 -0.06051 0.07691 0.29003 50 1PZ -0.15990 0.06684 0.07981 -0.10113 -0.06287 51 21 C 1S -0.00011 0.04248 -0.00936 0.00011 0.06158 52 1PX 0.00017 0.16912 0.03558 0.00077 0.35327 53 1PY 0.33311 -0.00006 0.00004 -0.03273 0.00017 54 1PZ 0.00000 0.31627 0.06645 -0.00026 -0.10008 55 22 H 1S -0.00019 -0.16508 -0.04645 -0.00046 -0.20867 56 23 H 1S -0.00010 0.24267 0.03329 -0.00003 0.00031 21 22 23 24 25 O O O O O Eigenvalues -- -0.49231 -0.48979 -0.47427 -0.46324 -0.43305 1 1 C 1S -0.04983 0.01915 -0.03629 0.03283 -0.03489 2 1PX 0.14923 -0.00537 0.09584 0.12839 -0.11420 3 1PY -0.27626 -0.00582 -0.00175 -0.13897 0.00575 4 1PZ -0.14289 -0.02212 -0.01927 0.20979 0.11050 5 2 C 1S -0.04984 -0.01914 0.03626 0.03288 0.03489 6 1PX 0.14913 0.00542 -0.09598 0.12822 0.11425 7 1PY 0.27639 -0.00584 -0.00199 0.13888 0.00596 8 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0.01383 -0.04550 -0.09086 -0.03650 0.01147 35 1PY 0.02696 -0.27548 -0.34103 -0.06144 0.06121 36 1PZ -0.01911 0.18588 0.31118 0.03621 -0.03982 37 16 H 1S -0.05938 0.50106 0.49259 0.08495 -0.10778 38 17 C 1S 0.03056 -0.29942 0.11897 0.02609 0.05784 39 1PX 0.01383 -0.04565 0.09096 0.03654 0.01148 40 1PY -0.02693 0.27550 -0.34079 -0.06151 -0.06115 41 1PZ -0.01911 0.18602 -0.31134 -0.03630 -0.03985 42 18 H 1S -0.05935 0.50110 -0.49252 -0.08512 -0.10774 43 19 O 1S 0.00320 -0.00212 -0.02447 -0.00470 0.00109 44 1PX -0.01073 0.05549 -0.00730 0.00392 -0.01491 45 1PY -0.01181 0.04692 0.05374 0.01099 -0.01362 46 1PZ -0.01086 -0.06294 -0.02683 -0.00332 0.00598 47 20 O 1S 0.00320 -0.00213 0.02448 0.00470 0.00109 48 1PX -0.01073 0.05549 0.00731 -0.00395 -0.01490 49 1PY 0.01182 -0.04690 0.05374 0.01100 0.01361 50 1PZ -0.01086 -0.06296 0.02683 0.00335 0.00598 51 21 C 1S 0.04658 0.07708 0.00002 -0.00001 0.00082 52 1PX 0.00426 0.02597 -0.00002 -0.00001 -0.01177 53 1PY -0.00003 0.00000 0.05826 0.01134 -0.00001 54 1PZ 0.09257 -0.00553 0.00002 0.00001 0.02573 55 22 H 1S -0.00037 -0.02398 -0.00002 0.00000 -0.00367 56 23 H 1S -0.13169 -0.04750 -0.00001 0.00000 -0.03071 51 52 53 54 55 V V V V V Eigenvalues -- 0.22341 0.23073 0.23449 0.23711 0.23926 1 1 C 1S 0.04177 -0.20606 0.31076 -0.03025 -0.08631 2 1PX -0.00137 -0.08904 0.15962 0.15223 0.20064 3 1PY -0.09056 0.17995 0.10885 -0.02333 -0.25351 4 1PZ 0.01828 0.10970 -0.19186 -0.14809 -0.24530 5 2 C 1S -0.04179 -0.20559 -0.31093 0.03059 0.08693 6 1PX 0.00136 -0.08868 -0.15975 -0.15218 -0.20050 7 1PY -0.09056 -0.18003 0.10853 -0.02319 -0.25321 8 1PZ -0.01828 0.10920 0.19204 0.14792 0.24492 9 3 H 1S -0.06346 0.33037 -0.35424 -0.14236 -0.27521 10 4 H 1S 0.06354 0.32968 0.35455 0.14192 0.27445 11 5 C 1S 0.09357 0.18468 -0.18499 -0.09362 -0.00786 12 1PX 0.07723 0.02558 0.05274 -0.08345 -0.07899 13 1PY 0.05231 0.20413 -0.20857 0.04560 0.32545 14 1PZ -0.00139 -0.03738 -0.03995 0.08594 -0.03215 15 6 H 1S -0.10287 -0.30098 0.29233 0.01155 -0.25917 16 7 C 1S -0.09365 0.18450 0.18518 0.09371 0.00784 17 1PX -0.07724 0.02569 -0.05272 0.08319 0.07849 18 1PY 0.05230 -0.20397 -0.20882 0.04564 0.32549 19 1PZ 0.00143 -0.03766 0.03984 -0.08554 0.03301 20 8 H 1S 0.10294 -0.30078 -0.29264 -0.01166 0.25921 21 9 C 1S -0.07007 -0.17835 0.07943 -0.34731 0.20213 22 1PX -0.43287 0.02842 -0.05003 0.12581 0.04776 23 1PY -0.01649 -0.11687 0.09661 -0.06377 -0.05436 24 1PZ -0.14262 -0.10106 -0.01078 -0.21331 0.00575 25 10 H 1S 0.40620 0.17557 -0.04240 0.27884 -0.13816 26 11 H 1S -0.28214 0.19457 -0.11880 0.38021 -0.07770 27 12 C 1S 0.07012 -0.17836 -0.07985 0.34648 -0.20338 28 1PX 0.43290 0.02849 0.05009 -0.12567 -0.04750 29 1PY -0.01647 0.11688 0.09687 -0.06345 -0.05363 30 1PZ 0.14268 -0.10112 0.01068 0.21301 -0.00614 31 13 H 1S 0.28215 0.19466 0.11924 -0.37941 0.07889 32 14 H 1S -0.40627 0.17558 0.04275 -0.27821 0.13910 33 15 C 1S 0.00294 -0.01427 0.00688 -0.00476 0.00404 34 1PX 0.00101 -0.00288 0.01418 0.01213 -0.00097 35 1PY 0.00079 -0.01272 0.02185 0.00369 -0.01159 36 1PZ 0.00155 0.00163 -0.00438 -0.00307 0.00901 37 16 H 1S 0.00174 0.01985 -0.02893 -0.00347 0.00984 38 17 C 1S -0.00291 -0.01427 -0.00690 0.00474 -0.00408 39 1PX -0.00100 -0.00286 -0.01419 -0.01211 0.00100 40 1PY 0.00076 0.01270 0.02186 0.00370 -0.01156 41 1PZ -0.00157 0.00163 0.00439 0.00305 -0.00904 42 18 H 1S -0.00179 0.01982 0.02896 0.00349 -0.00982 43 19 O 1S 0.00009 0.00125 0.00094 0.00096 -0.00029 44 1PX 0.00271 0.00202 -0.00144 -0.00702 0.00113 45 1PY 0.00379 0.00068 -0.00270 -0.00713 0.00348 46 1PZ 0.00370 -0.00978 0.00164 -0.01182 0.00201 47 20 O 1S -0.00009 0.00125 -0.00093 -0.00095 0.00030 48 1PX -0.00272 0.00201 0.00144 0.00702 -0.00114 49 1PY 0.00380 -0.00066 -0.00269 -0.00712 0.00351 50 1PZ -0.00369 -0.00979 -0.00166 0.01178 -0.00207 51 21 C 1S -0.00001 0.02494 0.00002 0.00005 0.00005 52 1PX 0.00000 -0.00726 -0.00001 -0.00002 -0.00002 53 1PY 0.00716 0.00000 -0.00113 -0.01216 0.00394 54 1PZ -0.00001 0.02458 0.00002 0.00006 0.00007 55 22 H 1S 0.00000 -0.01281 -0.00001 -0.00003 -0.00003 56 23 H 1S 0.00002 -0.05196 -0.00005 -0.00013 -0.00014 56 V Eigenvalues -- 0.23991 1 1 C 1S -0.21756 2 1PX -0.02861 3 1PY 0.17099 4 1PZ 0.06928 5 2 C 1S -0.21724 6 1PX -0.02974 7 1PY -0.17190 8 1PZ 0.07053 9 3 H 1S 0.26426 10 4 H 1S 0.26570 11 5 C 1S 0.02688 12 1PX 0.12030 13 1PY 0.00322 14 1PZ -0.17841 15 6 H 1S -0.01505 16 7 C 1S 0.02732 17 1PX 0.12081 18 1PY -0.00191 19 1PZ -0.17854 20 8 H 1S -0.01438 21 9 C 1S 0.31625 22 1PX -0.06453 23 1PY 0.18782 24 1PZ 0.08933 25 10 H 1S -0.23664 26 11 H 1S -0.30334 27 12 C 1S 0.31625 28 1PX -0.06494 29 1PY -0.18820 30 1PZ 0.08963 31 13 H 1S -0.30385 32 14 H 1S -0.23671 33 15 C 1S 0.00727 34 1PX -0.00836 35 1PY 0.00429 36 1PZ 0.00743 37 16 H 1S -0.00402 38 17 C 1S 0.00727 39 1PX -0.00839 40 1PY -0.00433 41 1PZ 0.00739 42 18 H 1S -0.00404 43 19 O 1S -0.00268 44 1PX 0.00288 45 1PY 0.00666 46 1PZ 0.01517 47 20 O 1S -0.00268 48 1PX 0.00290 49 1PY -0.00667 50 1PZ 0.01519 51 21 C 1S -0.02693 52 1PX 0.01302 53 1PY 0.00000 54 1PZ -0.03738 55 22 H 1S 0.01444 56 23 H 1S 0.07139 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10310 2 1PX 0.04832 1.02338 3 1PY -0.03873 -0.02676 1.00409 4 1PZ -0.03299 0.00958 0.01638 1.07076 5 2 C 1S 0.28542 0.02242 0.48680 0.02341 1.10313 6 1PX 0.02254 0.37310 0.02450 0.25355 0.04832 7 1PY -0.48680 -0.02436 -0.64927 -0.00755 0.03879 8 1PZ 0.02309 0.25356 0.00703 0.33106 -0.03295 9 3 H 1S 0.57340 0.42925 -0.39949 -0.53937 -0.01553 10 4 H 1S -0.01553 -0.00487 -0.01929 -0.00405 0.57343 11 5 C 1S 0.00142 0.00025 -0.00289 -0.00484 0.29511 12 1PX -0.00388 -0.00792 -0.02124 -0.03309 0.34403 13 1PY 0.00607 0.01198 0.00812 -0.01240 -0.23375 14 1PZ -0.00256 -0.01447 0.00675 -0.01367 -0.26493 15 6 H 1S 0.04534 0.00314 0.06534 0.00573 -0.01938 16 7 C 1S 0.29515 -0.37186 -0.22010 0.25787 0.00143 17 1PX 0.34391 0.13110 -0.30453 0.62476 -0.00388 18 1PY 0.23408 -0.33911 -0.04056 0.10238 -0.00607 19 1PZ -0.26483 0.51625 0.16716 0.09008 -0.00257 20 8 H 1S -0.01937 0.02773 0.00939 -0.00571 0.04535 21 9 C 1S -0.02067 0.00077 -0.00943 -0.01630 -0.00117 22 1PX -0.00382 -0.01311 -0.00174 -0.01038 -0.01311 23 1PY 0.01016 -0.04405 -0.00830 -0.01894 0.00122 24 1PZ 0.01844 0.02924 0.01934 0.03143 0.00671 25 10 H 1S 0.00465 0.00351 0.00170 0.00866 0.00194 26 11 H 1S 0.00509 -0.00065 0.00214 0.00025 0.03663 27 12 C 1S -0.00116 0.00311 -0.00234 -0.01369 -0.02067 28 1PX -0.01311 -0.01252 0.01635 -0.02974 -0.00382 29 1PY -0.00124 -0.00311 0.00458 0.01468 -0.01017 30 1PZ 0.00670 -0.05210 -0.00438 -0.00757 0.01843 31 13 H 1S 0.03663 -0.00485 -0.02870 0.05463 0.00509 32 14 H 1S 0.00195 -0.06646 0.00548 -0.05365 0.00465 33 15 C 1S -0.00698 0.05387 -0.00763 0.04422 -0.00879 34 1PX -0.01119 0.15562 -0.01675 0.12981 0.00209 35 1PY -0.00157 0.03152 -0.00528 0.02760 -0.00666 36 1PZ -0.01046 0.14874 -0.01992 0.12494 -0.00464 37 16 H 1S 0.00089 -0.01571 0.00222 -0.01508 0.00218 38 17 C 1S -0.00878 0.01218 0.00134 0.00841 -0.00697 39 1PX 0.00209 -0.01335 -0.00047 -0.01361 -0.01119 40 1PY 0.00666 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H 0.137797 11 H 0.142547 12 C -0.258236 13 H 0.142554 14 H 0.137793 15 C 0.006901 16 H 0.176748 17 C 0.006880 18 H 0.176761 19 O -0.425857 20 O -0.425815 21 C 0.208687 22 H 0.128139 23 H 0.123794 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.059210 2 C -0.059283 5 C 0.049080 7 C 0.048988 9 C 0.022076 12 C 0.022110 15 C 0.183650 17 C 0.183641 19 O -0.425857 20 O -0.425815 21 C 0.460620 APT charges: 1 1 C -0.201341 2 C -0.201419 3 H 0.142130 4 H 0.142136 5 C -0.080739 6 H 0.129819 7 C -0.080837 8 H 0.129824 9 C -0.258268 10 H 0.137797 11 H 0.142547 12 C -0.258236 13 H 0.142554 14 H 0.137793 15 C 0.006901 16 H 0.176748 17 C 0.006880 18 H 0.176761 19 O -0.425857 20 O -0.425815 21 C 0.208687 22 H 0.128139 23 H 0.123794 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.059210 2 C -0.059283 5 C 0.049080 7 C 0.048988 9 C 0.022076 12 C 0.022110 15 C 0.183650 17 C 0.183641 19 O -0.425857 20 O -0.425815 21 C 0.460620 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0685 Y= -0.0003 Z= 0.2341 Tot= 0.2439 N-N= 3.833633672583D+02 E-N=-6.904606820586D+02 KE=-3.754904971084D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.169893 -1.024685 2 O -1.083893 -1.115502 3 O -1.061950 -0.869011 4 O -0.971853 -0.974420 5 O -0.947499 -0.964121 6 O -0.943821 -0.982716 7 O -0.870947 -0.804200 8 O -0.805737 -0.745572 9 O -0.783584 -0.807168 10 O -0.764680 -0.793703 11 O -0.657740 -0.622418 12 O -0.646359 -0.619378 13 O -0.624525 -0.617287 14 O -0.599617 -0.643693 15 O -0.572015 -0.472082 16 O -0.570929 -0.540385 17 O -0.558003 -0.580335 18 O -0.524326 -0.499596 19 O -0.503390 -0.527376 20 O -0.500864 -0.465141 21 O -0.492307 -0.516482 22 O -0.489789 -0.350398 23 O -0.474269 -0.404871 24 O -0.463238 -0.468010 25 O -0.433052 -0.424585 26 O -0.424098 -0.433298 27 O -0.422741 -0.444421 28 O -0.392721 -0.386272 29 O -0.308195 -0.376314 30 O -0.301898 -0.301082 31 V 0.011606 -0.282771 32 V 0.014579 -0.299761 33 V 0.058983 -0.187662 34 V 0.079001 -0.152302 35 V 0.086246 -0.259061 36 V 0.109592 -0.133740 37 V 0.150534 -0.219136 38 V 0.153203 -0.229133 39 V 0.158996 -0.146436 40 V 0.166135 -0.166983 41 V 0.177836 -0.273426 42 V 0.179297 -0.222144 43 V 0.184525 -0.186229 44 V 0.185228 -0.246040 45 V 0.194144 -0.229560 46 V 0.202630 -0.265663 47 V 0.207600 -0.260452 48 V 0.208744 -0.242824 49 V 0.213933 -0.269471 50 V 0.217962 -0.266523 51 V 0.223412 -0.252213 52 V 0.230726 -0.264175 53 V 0.234488 -0.249914 54 V 0.237115 -0.260403 55 V 0.239256 -0.215184 56 V 0.239907 -0.249477 Total kinetic energy from orbitals=-3.754904971084D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 81.499 0.007 83.843 -10.177 0.008 46.268 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 -0.000045785 0.000014350 -0.000036072 2 6 0.000030339 -0.000060349 0.000019120 3 1 0.000000211 -0.000000619 -0.000005064 4 1 0.000003163 -0.000001591 0.000000473 5 6 -0.000055818 0.000005981 -0.000000019 6 1 -0.000000345 0.000002347 -0.000006021 7 6 0.000006983 0.000032123 0.000056219 8 1 0.000004831 -0.000000536 0.000004629 9 6 0.000005678 0.000004490 -0.000003222 10 1 0.000000345 -0.000000351 -0.000000719 11 1 -0.000000589 0.000000458 -0.000000038 12 6 0.000010971 0.000000796 -0.000007153 13 1 -0.000000065 -0.000000407 0.000001350 14 1 -0.000000951 0.000001139 -0.000002761 15 6 0.000028930 0.000030100 -0.000014860 16 1 -0.000005313 -0.000001706 0.000006092 17 6 0.000026565 -0.000021365 -0.000016007 18 1 -0.000002782 -0.000002212 0.000010139 19 8 -0.000002203 0.000001784 -0.000000437 20 8 0.000000940 -0.000003136 -0.000009595 21 6 -0.000004462 -0.000001348 0.000003735 22 1 0.000000060 -0.000000073 0.000001256 23 1 -0.000000705 0.000000124 -0.000001042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060349 RMS 0.000017031 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000053227 RMS 0.000006969 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 --- -0.09974 0.00096 0.00137 0.00156 0.00276 Eigenvalues --- 0.00642 0.01074 0.01211 0.01237 0.01543 Eigenvalues --- 0.01722 0.01739 0.01783 0.02235 0.02242 Eigenvalues --- 0.02449 0.02455 0.02702 0.02982 0.03118 Eigenvalues --- 0.03182 0.03705 0.03859 0.03949 0.04551 Eigenvalues --- 0.04590 0.04626 0.04840 0.05331 0.05374 Eigenvalues --- 0.06061 0.06231 0.06422 0.07569 0.09321 Eigenvalues --- 0.10198 0.10241 0.10605 0.12985 0.15257 Eigenvalues --- 0.18455 0.20155 0.22598 0.22809 0.23486 Eigenvalues --- 0.24133 0.24921 0.26028 0.26082 0.26379 Eigenvalues --- 0.26565 0.26634 0.27614 0.28282 0.29315 Eigenvalues --- 0.30181 0.32430 0.32622 0.34104 0.40549 Eigenvalues --- 0.48195 0.48696 0.58008 Eigenvectors required to have negative eigenvalues: R8 R11 R20 R1 R5 1 -0.57759 -0.57737 0.16459 -0.16166 0.14553 R3 D77 D79 D82 D86 1 0.14542 0.14389 -0.14389 -0.11835 0.11832 RFO step: Lambda0=1.687117564D-08 Lambda=-2.66805293D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012175 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65757 0.00003 0.00000 0.00001 0.00001 2.65757 R2 2.05103 0.00000 0.00000 -0.00002 -0.00002 2.05101 R3 2.62778 0.00005 0.00000 0.00020 0.00020 2.62797 R4 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R5 2.62801 -0.00004 0.00000 -0.00003 -0.00003 2.62797 R6 2.05901 0.00000 0.00000 0.00000 0.00000 2.05901 R7 2.84865 0.00001 0.00000 -0.00001 -0.00001 2.84863 R8 4.05231 0.00003 0.00000 0.00018 0.00018 4.05249 R9 2.05901 0.00000 0.00000 0.00000 0.00000 2.05901 R10 2.84864 -0.00001 0.00000 -0.00001 -0.00001 2.84863 R11 4.05310 0.00003 0.00000 -0.00060 -0.00060 4.05249 R12 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 R13 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 R14 2.91201 0.00000 0.00000 -0.00001 -0.00001 2.91200 R15 4.29236 0.00000 0.00000 -0.00042 -0.00042 4.29193 R16 2.09495 0.00000 0.00000 -0.00001 -0.00001 2.09494 R17 2.09783 0.00000 0.00000 0.00001 0.00001 2.09784 R18 4.29303 0.00000 0.00000 -0.00110 -0.00110 4.29193 R19 2.02849 0.00000 0.00000 -0.00001 -0.00001 2.02848 R20 2.64720 -0.00001 0.00000 0.00004 0.00004 2.64724 R21 2.66905 0.00000 0.00000 -0.00003 -0.00003 2.66901 R22 2.02848 -0.00001 0.00000 0.00000 0.00000 2.02848 R23 2.66899 -0.00001 0.00000 0.00002 0.00002 2.66901 R24 2.74458 -0.00001 0.00000 0.00000 0.00000 2.74458 R25 2.74460 0.00000 0.00000 -0.00002 -0.00002 2.74458 R26 2.07528 0.00000 0.00000 -0.00001 -0.00001 2.07528 R27 2.07410 0.00000 0.00000 0.00000 0.00000 2.07410 A1 2.09693 0.00001 0.00000 0.00006 0.00006 2.09698 A2 2.05858 -0.00002 0.00000 -0.00009 -0.00009 2.05849 A3 2.11452 0.00001 0.00000 0.00002 0.00002 2.11454 A4 2.09698 0.00000 0.00000 0.00001 0.00001 2.09698 A5 2.05847 0.00001 0.00000 0.00003 0.00003 2.05849 A6 2.11457 -0.00001 0.00000 -0.00003 -0.00003 2.11454 A7 2.10641 -0.00001 0.00000 -0.00005 -0.00005 2.10636 A8 2.09759 0.00001 0.00000 0.00006 0.00006 2.09765 A9 1.66908 0.00000 0.00000 -0.00006 -0.00006 1.66902 A10 2.00364 0.00000 0.00000 0.00004 0.00004 2.00368 A11 1.71089 0.00000 0.00000 0.00002 0.00002 1.71090 A12 1.69719 -0.00001 0.00000 -0.00008 -0.00008 1.69711 A13 2.10637 0.00000 0.00000 -0.00001 -0.00001 2.10636 A14 2.09768 0.00000 0.00000 -0.00003 -0.00003 2.09765 A15 1.66893 0.00000 0.00000 0.00008 0.00008 1.66902 A16 2.00373 0.00000 0.00000 -0.00005 -0.00005 2.00368 A17 1.71090 0.00000 0.00000 0.00000 0.00000 1.71090 A18 1.69697 0.00000 0.00000 0.00014 0.00014 1.69711 A19 1.88374 0.00000 0.00000 0.00001 0.00001 1.88375 A20 1.91820 0.00000 0.00000 -0.00001 -0.00001 1.91820 A21 1.96887 0.00001 0.00000 -0.00001 -0.00001 1.96886 A22 1.84596 0.00000 0.00000 -0.00001 -0.00001 1.84595 A23 1.91228 0.00000 0.00000 0.00001 0.00001 1.91228 A24 1.93015 0.00000 0.00000 0.00001 0.00001 1.93016 A25 2.14682 0.00000 0.00000 -0.00022 -0.00022 2.14660 A26 1.96886 0.00000 0.00000 0.00000 0.00000 1.96886 A27 1.91817 0.00000 0.00000 0.00003 0.00003 1.91820 A28 1.88379 0.00000 0.00000 -0.00004 -0.00004 1.88375 A29 1.93014 0.00000 0.00000 0.00002 0.00002 1.93016 A30 1.91229 0.00000 0.00000 0.00000 0.00000 1.91228 A31 1.84595 0.00000 0.00000 -0.00001 -0.00001 1.84595 A32 2.14664 0.00000 0.00000 -0.00004 -0.00004 2.14660 A33 1.53301 -0.00001 0.00000 -0.00012 -0.00012 1.53290 A34 1.88091 0.00000 0.00000 -0.00001 -0.00001 1.88089 A35 1.79122 0.00000 0.00000 0.00004 0.00004 1.79125 A36 2.30114 0.00000 0.00000 0.00004 0.00004 2.30118 A37 1.94095 0.00000 0.00000 0.00001 0.00001 1.94096 A38 1.90597 0.00000 0.00000 0.00001 0.00001 1.90598 A39 1.88087 0.00000 0.00000 0.00002 0.00002 1.88089 A40 1.53270 0.00000 0.00000 0.00019 0.00019 1.53289 A41 1.79112 0.00000 0.00000 0.00013 0.00013 1.79125 A42 2.30125 0.00000 0.00000 -0.00008 -0.00008 2.30118 A43 1.90603 0.00000 0.00000 -0.00004 -0.00004 1.90598 A44 1.94103 0.00000 0.00000 -0.00007 -0.00007 1.94096 A45 1.87452 0.00000 0.00000 0.00000 0.00000 1.87452 A46 1.87451 0.00000 0.00000 0.00001 0.00001 1.87452 A47 1.86180 0.00000 0.00000 -0.00001 -0.00001 1.86179 A48 1.88855 0.00000 0.00000 0.00000 0.00000 1.88855 A49 1.89787 0.00000 0.00000 0.00000 0.00000 1.89787 A50 1.88856 0.00000 0.00000 -0.00001 -0.00001 1.88855 A51 1.89785 0.00000 0.00000 0.00002 0.00002 1.89787 A52 2.02283 0.00000 0.00000 0.00000 0.00000 2.02283 A53 1.07224 0.00000 0.00000 0.00022 0.00022 1.07246 A54 1.81197 0.00000 0.00000 0.00015 0.00015 1.81213 A55 1.81179 0.00000 0.00000 0.00034 0.00034 1.81213 D1 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D2 2.96993 0.00000 0.00000 0.00005 0.00005 2.96997 D3 -2.97006 0.00000 0.00000 0.00008 0.00008 -2.96997 D4 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 D5 2.95418 0.00000 0.00000 0.00010 0.00010 2.95427 D6 -0.61586 0.00000 0.00000 -0.00016 -0.00016 -0.61602 D7 1.15993 0.00000 0.00000 0.00005 0.00005 1.15998 D8 -0.01406 0.00000 0.00000 0.00017 0.00017 -0.01389 D9 2.69909 0.00001 0.00000 -0.00009 -0.00009 2.69900 D10 -1.80830 0.00000 0.00000 0.00012 0.00012 -1.80818 D11 -2.95436 0.00000 0.00000 0.00008 0.00008 -2.95427 D12 0.61609 0.00000 0.00000 -0.00007 -0.00007 0.61602 D13 -1.16003 0.00000 0.00000 0.00005 0.00005 -1.15998 D14 0.01376 0.00000 0.00000 0.00012 0.00012 0.01389 D15 -2.69897 0.00000 0.00000 -0.00003 -0.00003 -2.69900 D16 1.80809 0.00000 0.00000 0.00009 0.00009 1.80818 D17 1.52830 0.00000 0.00000 0.00007 0.00007 1.52837 D18 -2.74967 0.00000 0.00000 0.00007 0.00007 -2.74961 D19 -0.58690 0.00000 0.00000 0.00007 0.00007 -0.58683 D20 -1.20839 0.00000 0.00000 -0.00005 -0.00005 -1.20844 D21 0.79682 0.00000 0.00000 -0.00006 -0.00006 0.79676 D22 2.95959 0.00000 0.00000 -0.00006 -0.00006 2.95954 D23 -2.99462 0.00000 0.00000 -0.00004 -0.00004 -2.99466 D24 -0.98941 0.00000 0.00000 -0.00004 -0.00004 -0.98945 D25 1.17337 0.00000 0.00000 -0.00004 -0.00004 1.17332 D26 -1.31387 0.00001 0.00000 -0.00004 -0.00004 -1.31391 D27 1.01693 0.00001 0.00000 -0.00005 -0.00005 1.01688 D28 3.02755 0.00001 0.00000 -0.00003 -0.00003 3.02752 D29 0.81767 0.00000 0.00000 -0.00010 -0.00010 0.81757 D30 -3.13471 0.00000 0.00000 -0.00011 -0.00011 -3.13482 D31 -1.12409 0.00000 0.00000 -0.00009 -0.00009 -1.12418 D32 2.84956 0.00000 0.00000 -0.00007 -0.00007 2.84949 D33 -1.10282 0.00000 0.00000 -0.00008 -0.00008 -1.10290 D34 0.90780 0.00000 0.00000 -0.00006 -0.00006 0.90774 D35 0.58666 0.00000 0.00000 0.00017 0.00017 0.58683 D36 2.74940 0.00000 0.00000 0.00021 0.00021 2.74961 D37 -1.52857 0.00000 0.00000 0.00020 0.00020 -1.52838 D38 -2.95947 0.00000 0.00000 -0.00007 -0.00007 -2.95954 D39 -0.79674 0.00000 0.00000 -0.00002 -0.00002 -0.79676 D40 1.20848 0.00000 0.00000 -0.00004 -0.00004 1.20844 D41 -1.17331 0.00000 0.00000 -0.00001 -0.00001 -1.17332 D42 0.98942 0.00000 0.00000 0.00003 0.00003 0.98945 D43 2.99464 0.00000 0.00000 0.00002 0.00002 2.99466 D44 -1.01678 0.00000 0.00000 -0.00010 -0.00010 -1.01688 D45 1.31401 0.00000 0.00000 -0.00010 -0.00010 1.31391 D46 -3.02740 0.00000 0.00000 -0.00012 -0.00012 -3.02752 D47 3.13493 0.00000 0.00000 -0.00011 -0.00011 3.13482 D48 -0.81746 0.00000 0.00000 -0.00011 -0.00011 -0.81757 D49 1.12431 0.00000 0.00000 -0.00014 -0.00014 1.12418 D50 1.10299 0.00000 0.00000 -0.00009 -0.00009 1.10290 D51 -2.84940 0.00000 0.00000 -0.00009 -0.00009 -2.84949 D52 -0.90763 0.00000 0.00000 -0.00011 -0.00011 -0.90774 D53 1.72155 0.00000 0.00000 0.00023 0.00023 1.72178 D54 -2.53251 0.00000 0.00000 0.00024 0.00024 -2.53228 D55 -0.46360 0.00000 0.00000 0.00024 0.00024 -0.46336 D56 0.00012 0.00000 0.00000 -0.00012 -0.00012 0.00000 D57 -2.15599 0.00000 0.00000 -0.00017 -0.00017 -2.15617 D58 2.09909 0.00000 0.00000 -0.00017 -0.00017 2.09891 D59 -2.09878 0.00000 0.00000 -0.00014 -0.00014 -2.09891 D60 2.02829 0.00000 0.00000 -0.00019 -0.00019 2.02810 D61 0.00019 0.00000 0.00000 -0.00018 -0.00018 0.00000 D62 2.15630 0.00000 0.00000 -0.00013 -0.00013 2.15617 D63 0.00018 0.00000 0.00000 -0.00018 -0.00018 0.00000 D64 -2.02792 0.00000 0.00000 -0.00018 -0.00018 -2.02810 D65 0.50842 0.00000 0.00000 -0.00010 -0.00010 0.50833 D66 -1.20883 0.00000 0.00000 -0.00044 -0.00044 -1.20927 D67 -1.72195 0.00000 0.00000 0.00016 0.00016 -1.72178 D68 0.46316 0.00000 0.00000 0.00019 0.00019 0.46336 D69 2.53208 0.00000 0.00000 0.00019 0.00019 2.53227 D70 -0.50822 0.00000 0.00000 -0.00011 -0.00011 -0.50833 D71 1.20934 0.00000 0.00000 -0.00007 -0.00007 1.20927 D72 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D73 -1.80637 0.00000 0.00000 -0.00016 -0.00016 -1.80654 D74 1.93323 0.00000 0.00000 0.00024 0.00024 1.93347 D75 1.80661 0.00000 0.00000 -0.00007 -0.00007 1.80654 D76 0.00033 0.00000 0.00000 -0.00033 -0.00033 0.00000 D77 -2.54325 0.00000 0.00000 0.00008 0.00008 -2.54317 D78 -1.93353 0.00000 0.00000 0.00006 0.00006 -1.93347 D79 2.54338 0.00000 0.00000 -0.00021 -0.00021 2.54318 D80 -0.00020 0.00000 0.00000 0.00020 0.00020 0.00000 D81 -1.95631 0.00000 0.00000 0.00010 0.00010 -1.95621 D82 2.71064 0.00000 0.00000 0.00021 0.00021 2.71085 D83 0.03607 0.00000 0.00000 0.00010 0.00010 0.03617 D84 1.95656 0.00000 0.00000 -0.00035 -0.00035 1.95621 D85 -0.03575 0.00000 0.00000 -0.00042 -0.00042 -0.03617 D86 -2.71075 0.00000 0.00000 -0.00010 -0.00010 -2.71085 D87 -0.05687 0.00000 0.00000 -0.00035 -0.00035 -0.05722 D88 -2.08532 0.00000 0.00000 -0.00034 -0.00034 -2.08566 D89 1.98714 0.00000 0.00000 -0.00034 -0.00034 1.98680 D90 0.05675 0.00000 0.00000 0.00047 0.00047 0.05722 D91 2.08519 0.00000 0.00000 0.00047 0.00047 2.08566 D92 -1.98727 0.00000 0.00000 0.00047 0.00047 -1.98680 D93 -0.45667 0.00000 0.00000 0.00030 0.00030 -0.45637 D94 -1.56449 0.00000 0.00000 0.00000 0.00000 -1.56449 D95 1.56420 0.00000 0.00000 0.00030 0.00030 1.56449 D96 0.45638 0.00000 0.00000 -0.00001 -0.00001 0.45637 D97 -2.58783 0.00000 0.00000 0.00030 0.00030 -2.58753 D98 2.58753 0.00000 0.00000 0.00000 0.00000 2.58753 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000769 0.001800 YES RMS Displacement 0.000122 0.001200 YES Predicted change in Energy=-4.904675D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4063 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0854 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3906 -DE/DX = 0.0001 ! ! R4 R(2,4) 1.0853 -DE/DX = 0.0 ! ! R5 R(2,5) 1.3907 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0896 -DE/DX = 0.0 ! ! R7 R(5,9) 1.5074 -DE/DX = 0.0 ! ! R8 R(5,15) 2.1444 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0896 -DE/DX = 0.0 ! ! R10 R(7,12) 1.5074 -DE/DX = 0.0 ! ! R11 R(7,17) 2.1448 -DE/DX = 0.0 ! ! R12 R(9,10) 1.1101 -DE/DX = 0.0 ! ! R13 R(9,11) 1.1086 -DE/DX = 0.0 ! ! R14 R(9,12) 1.541 -DE/DX = 0.0 ! ! R15 R(11,23) 2.2714 -DE/DX = 0.0 ! ! R16 R(12,13) 1.1086 -DE/DX = 0.0 ! ! R17 R(12,14) 1.1101 -DE/DX = 0.0 ! ! R18 R(13,23) 2.2718 -DE/DX = 0.0 ! ! R19 R(15,16) 1.0734 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4008 -DE/DX = 0.0 ! ! R21 R(15,19) 1.4124 -DE/DX = 0.0 ! ! R22 R(17,18) 1.0734 -DE/DX = 0.0 ! ! R23 R(17,20) 1.4124 -DE/DX = 0.0 ! ! R24 R(19,21) 1.4524 -DE/DX = 0.0 ! ! R25 R(20,21) 1.4524 -DE/DX = 0.0 ! ! R26 R(21,22) 1.0982 -DE/DX = 0.0 ! ! R27 R(21,23) 1.0976 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.1451 -DE/DX = 0.0 ! ! A2 A(2,1,7) 117.9479 -DE/DX = 0.0 ! ! A3 A(3,1,7) 121.1533 -DE/DX = 0.0 ! ! A4 A(1,2,4) 120.1479 -DE/DX = 0.0 ! ! A5 A(1,2,5) 117.9414 -DE/DX = 0.0 ! ! A6 A(4,2,5) 121.156 -DE/DX = 0.0 ! ! A7 A(2,5,6) 120.6883 -DE/DX = 0.0 ! ! A8 A(2,5,9) 120.1832 -DE/DX = 0.0 ! ! A9 A(2,5,15) 95.6311 -DE/DX = 0.0 ! ! A10 A(6,5,9) 114.7999 -DE/DX = 0.0 ! ! A11 A(6,5,15) 98.0265 -DE/DX = 0.0 ! ! A12 A(9,5,15) 97.242 -DE/DX = 0.0 ! ! A13 A(1,7,8) 120.686 -DE/DX = 0.0 ! ! A14 A(1,7,12) 120.1884 -DE/DX = 0.0 ! ! A15 A(1,7,17) 95.6228 -DE/DX = 0.0 ! ! A16 A(8,7,12) 114.8053 -DE/DX = 0.0 ! ! A17 A(8,7,17) 98.0274 -DE/DX = 0.0 ! ! A18 A(12,7,17) 97.2293 -DE/DX = 0.0 ! ! A19 A(5,9,10) 107.9304 -DE/DX = 0.0 ! ! A20 A(5,9,11) 109.9049 -DE/DX = 0.0 ! ! A21 A(5,9,12) 112.8081 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.7655 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.5653 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.5893 -DE/DX = 0.0 ! ! A25 A(9,11,23) 123.0035 -DE/DX = 0.0 ! ! A26 A(7,12,9) 112.8076 -DE/DX = 0.0 ! ! A27 A(7,12,13) 109.9029 -DE/DX = 0.0 ! ! A28 A(7,12,14) 107.9331 -DE/DX = 0.0 ! ! A29 A(9,12,13) 110.5888 -DE/DX = 0.0 ! ! A30 A(9,12,14) 109.5659 -DE/DX = 0.0 ! ! A31 A(13,12,14) 105.7653 -DE/DX = 0.0 ! ! A32 A(12,13,23) 122.9932 -DE/DX = 0.0 ! ! A33 A(5,15,16) 87.8352 -DE/DX = 0.0 ! ! A34 A(5,15,17) 107.768 -DE/DX = 0.0 ! ! A35 A(5,15,19) 102.6292 -DE/DX = 0.0 ! ! A36 A(16,15,17) 131.8455 -DE/DX = 0.0 ! ! A37 A(16,15,19) 111.208 -DE/DX = 0.0 ! ! A38 A(17,15,19) 109.2041 -DE/DX = 0.0 ! ! A39 A(7,17,15) 107.7658 -DE/DX = 0.0 ! ! A40 A(7,17,18) 87.8174 -DE/DX = 0.0 ! ! A41 A(7,17,20) 102.6237 -DE/DX = 0.0 ! ! A42 A(15,17,18) 131.852 -DE/DX = 0.0 ! ! A43 A(15,17,20) 109.2072 -DE/DX = 0.0 ! ! A44 A(18,17,20) 111.2129 -DE/DX = 0.0 ! ! A45 A(15,19,21) 107.402 -DE/DX = 0.0 ! ! A46 A(17,20,21) 107.4015 -DE/DX = 0.0 ! ! A47 A(19,21,20) 106.6736 -DE/DX = 0.0 ! ! A48 A(19,21,22) 108.2058 -DE/DX = 0.0 ! ! A49 A(19,21,23) 108.7402 -DE/DX = 0.0 ! ! A50 A(20,21,22) 108.2062 -DE/DX = 0.0 ! ! A51 A(20,21,23) 108.7389 -DE/DX = 0.0 ! ! A52 A(22,21,23) 115.8999 -DE/DX = 0.0 ! ! A53 A(11,23,13) 61.4346 -DE/DX = 0.0 ! ! A54 A(11,23,21) 103.8185 -DE/DX = 0.0 ! ! A55 A(13,23,21) 103.8079 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -0.0006 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) 170.1643 -DE/DX = 0.0 ! ! D3 D(7,1,2,4) -170.1718 -DE/DX = 0.0 ! ! D4 D(7,1,2,5) -0.007 -DE/DX = 0.0 ! ! D5 D(2,1,7,8) 169.2618 -DE/DX = 0.0 ! ! D6 D(2,1,7,12) -35.2863 -DE/DX = 0.0 ! ! D7 D(2,1,7,17) 66.4591 -DE/DX = 0.0 ! ! D8 D(3,1,7,8) -0.8054 -DE/DX = 0.0 ! ! D9 D(3,1,7,12) 154.6465 -DE/DX = 0.0 ! ! D10 D(3,1,7,17) -103.6081 -DE/DX = 0.0 ! ! D11 D(1,2,5,6) -169.2722 -DE/DX = 0.0 ! ! D12 D(1,2,5,9) 35.2996 -DE/DX = 0.0 ! ! D13 D(1,2,5,15) -66.4648 -DE/DX = 0.0 ! ! D14 D(4,2,5,6) 0.7885 -DE/DX = 0.0 ! ! D15 D(4,2,5,9) -154.6397 -DE/DX = 0.0 ! ! D16 D(4,2,5,15) 103.5959 -DE/DX = 0.0 ! ! D17 D(2,5,9,10) 87.5651 -DE/DX = 0.0 ! ! D18 D(2,5,9,11) -157.5448 -DE/DX = 0.0 ! ! D19 D(2,5,9,12) -33.6268 -DE/DX = 0.0 ! ! D20 D(6,5,9,10) -69.2359 -DE/DX = 0.0 ! ! D21 D(6,5,9,11) 45.6543 -DE/DX = 0.0 ! ! D22 D(6,5,9,12) 169.5723 -DE/DX = 0.0 ! ! D23 D(15,5,9,10) -171.5792 -DE/DX = 0.0 ! ! D24 D(15,5,9,11) -56.6891 -DE/DX = 0.0 ! ! D25 D(15,5,9,12) 67.2289 -DE/DX = 0.0 ! ! D26 D(2,5,15,16) -75.2792 -DE/DX = 0.0 ! ! D27 D(2,5,15,17) 58.266 -DE/DX = 0.0 ! ! D28 D(2,5,15,19) 173.4657 -DE/DX = 0.0 ! ! D29 D(6,5,15,16) 46.8493 -DE/DX = 0.0 ! ! D30 D(6,5,15,17) -179.6054 -DE/DX = 0.0 ! ! D31 D(6,5,15,19) -64.4057 -DE/DX = 0.0 ! ! D32 D(9,5,15,16) 163.2679 -DE/DX = 0.0 ! ! D33 D(9,5,15,17) -63.1868 -DE/DX = 0.0 ! ! D34 D(9,5,15,19) 52.0129 -DE/DX = 0.0 ! ! D35 D(1,7,12,9) 33.6134 -DE/DX = 0.0 ! ! D36 D(1,7,12,13) 157.5289 -DE/DX = 0.0 ! ! D37 D(1,7,12,14) -87.5807 -DE/DX = 0.0 ! ! D38 D(8,7,12,9) -169.5651 -DE/DX = 0.0 ! ! D39 D(8,7,12,13) -45.6496 -DE/DX = 0.0 ! ! D40 D(8,7,12,14) 69.2408 -DE/DX = 0.0 ! ! D41 D(17,7,12,9) -67.2258 -DE/DX = 0.0 ! ! D42 D(17,7,12,13) 56.6897 -DE/DX = 0.0 ! ! D43 D(17,7,12,14) 171.5801 -DE/DX = 0.0 ! ! D44 D(1,7,17,15) -58.2573 -DE/DX = 0.0 ! ! D45 D(1,7,17,18) 75.2872 -DE/DX = 0.0 ! ! D46 D(1,7,17,20) -173.4571 -DE/DX = 0.0 ! ! D47 D(8,7,17,15) 179.6183 -DE/DX = 0.0 ! ! D48 D(8,7,17,18) -46.8372 -DE/DX = 0.0 ! ! D49 D(8,7,17,20) 64.4185 -DE/DX = 0.0 ! ! D50 D(12,7,17,15) 63.1967 -DE/DX = 0.0 ! ! D51 D(12,7,17,18) -163.2588 -DE/DX = 0.0 ! ! D52 D(12,7,17,20) -52.0031 -DE/DX = 0.0 ! ! D53 D(5,9,11,23) 98.6376 -DE/DX = 0.0 ! ! D54 D(10,9,11,23) -145.1023 -DE/DX = 0.0 ! ! D55 D(12,9,11,23) -26.5623 -DE/DX = 0.0 ! ! D56 D(5,9,12,7) 0.0071 -DE/DX = 0.0 ! ! D57 D(5,9,12,13) -123.5294 -DE/DX = 0.0 ! ! D58 D(5,9,12,14) 120.2688 -DE/DX = 0.0 ! ! D59 D(10,9,12,7) -120.2511 -DE/DX = 0.0 ! ! D60 D(10,9,12,13) 116.2125 -DE/DX = 0.0 ! ! D61 D(10,9,12,14) 0.0106 -DE/DX = 0.0 ! ! D62 D(11,9,12,7) 123.5469 -DE/DX = 0.0 ! ! D63 D(11,9,12,13) 0.0105 -DE/DX = 0.0 ! ! D64 D(11,9,12,14) -116.1913 -DE/DX = 0.0 ! ! D65 D(9,11,23,13) 29.1306 -DE/DX = 0.0 ! ! D66 D(9,11,23,21) -69.2608 -DE/DX = 0.0 ! ! D67 D(7,12,13,23) -98.6602 -DE/DX = 0.0 ! ! D68 D(9,12,13,23) 26.5373 -DE/DX = 0.0 ! ! D69 D(14,12,13,23) 145.0776 -DE/DX = 0.0 ! ! D70 D(12,13,23,11) -29.1189 -DE/DX = 0.0 ! ! D71 D(12,13,23,21) 69.2901 -DE/DX = 0.0 ! ! D72 D(5,15,17,7) -0.0055 -DE/DX = 0.0 ! ! D73 D(5,15,17,18) -103.4976 -DE/DX = 0.0 ! ! D74 D(5,15,17,20) 110.7659 -DE/DX = 0.0 ! ! D75 D(16,15,17,7) 103.511 -DE/DX = 0.0 ! ! D76 D(16,15,17,18) 0.019 -DE/DX = 0.0 ! ! D77 D(16,15,17,20) -145.7175 -DE/DX = 0.0 ! ! D78 D(19,15,17,7) -110.783 -DE/DX = 0.0 ! ! D79 D(19,15,17,18) 145.725 -DE/DX = 0.0 ! ! D80 D(19,15,17,20) -0.0116 -DE/DX = 0.0 ! ! D81 D(5,15,19,21) -112.0882 -DE/DX = 0.0 ! ! D82 D(16,15,19,21) 155.3085 -DE/DX = 0.0 ! ! D83 D(17,15,19,21) 2.0666 -DE/DX = 0.0 ! ! D84 D(7,17,20,21) 112.1026 -DE/DX = 0.0 ! ! D85 D(15,17,20,21) -2.0482 -DE/DX = 0.0 ! ! D86 D(18,17,20,21) -155.3147 -DE/DX = 0.0 ! ! D87 D(15,19,21,20) -3.2583 -DE/DX = 0.0 ! ! D88 D(15,19,21,22) -119.48 -DE/DX = 0.0 ! ! D89 D(15,19,21,23) 113.8545 -DE/DX = 0.0 ! ! D90 D(17,20,21,19) 3.2514 -DE/DX = 0.0 ! ! D91 D(17,20,21,22) 119.4729 -DE/DX = 0.0 ! ! D92 D(17,20,21,23) -113.8622 -DE/DX = 0.0 ! ! D93 D(19,21,23,11) -26.1654 -DE/DX = 0.0 ! ! D94 D(19,21,23,13) -89.6386 -DE/DX = 0.0 ! ! D95 D(20,21,23,11) 89.6219 -DE/DX = 0.0 ! ! D96 D(20,21,23,13) 26.1487 -DE/DX = 0.0 ! ! D97 D(22,21,23,11) -148.272 -DE/DX = 0.0 ! ! D98 D(22,21,23,13) 148.2548 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.495356 -0.727554 0.000000 2 6 0 -0.495159 -2.133877 0.000428 3 1 0 -1.090098 -0.182800 -0.726311 4 1 0 -1.089732 -2.679279 -0.725517 5 6 0 0.434263 -2.785131 0.804192 6 1 0 0.593797 -3.858999 0.711758 7 6 0 0.433649 -0.075468 0.803362 8 1 0 0.592891 0.998366 0.710066 9 6 0 0.825090 -2.200282 2.137451 10 1 0 0.106405 -2.571917 2.897560 11 1 0 1.816523 -2.589874 2.444465 12 6 0 0.824835 -0.659312 2.136953 13 1 0 1.816202 -0.269200 2.443536 14 1 0 0.106173 -0.287415 2.896950 15 6 0 2.156519 -2.131005 -0.293244 16 1 0 1.896438 -2.847380 -1.049167 17 6 0 2.156440 -0.730168 -0.293704 18 1 0 1.896055 -0.014230 -1.049931 19 8 0 3.225642 -2.595269 0.504444 20 8 0 3.225306 -0.265197 0.503862 21 6 0 3.889641 -1.430004 1.061797 22 1 0 4.931493 -1.429947 0.714561 23 1 0 3.747001 -1.429739 2.150054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406323 0.000000 3 H 1.085358 2.165365 0.000000 4 H 2.165384 1.085346 2.496479 0.000000 5 C 2.396777 1.390681 3.382047 2.161892 0.000000 6 H 3.390988 2.160523 4.291618 2.508340 1.089581 7 C 1.390560 2.396755 2.161764 3.382010 2.709663 8 H 2.160388 3.390927 2.508144 4.291526 3.787991 9 C 2.912250 2.512834 3.992407 3.477437 1.507439 10 H 3.487068 2.991176 4.502437 3.816930 2.129587 11 H 3.845573 3.394867 4.929125 4.301523 2.153895 12 C 2.512793 2.912296 3.477400 3.992439 2.539272 13 H 3.394740 3.845541 4.301392 4.929080 3.305618 14 H 2.991301 3.487243 3.817071 4.502607 3.275037 15 C 3.014649 2.667892 3.810980 3.320483 2.144391 16 H 3.363791 2.707485 4.015423 3.008358 2.361519 17 C 2.668013 3.014613 3.320658 3.810922 2.897265 18 H 2.707403 3.363638 3.008364 4.015303 3.640398 19 O 4.193882 3.783025 5.095133 4.488019 2.813840 20 O 3.782985 4.193718 4.488076 5.094970 3.772292 21 C 4.566076 4.566006 5.436051 5.435930 3.720533 22 H 5.518573 5.518519 6.315936 6.315838 4.697833 23 H 4.807639 4.807559 5.764188 5.764048 3.823959 6 7 8 9 10 6 H 0.000000 7 C 3.788027 0.000000 8 H 4.857365 1.089579 0.000000 9 C 2.199418 2.539263 3.510369 0.000000 10 H 2.582995 3.274906 4.215296 1.110129 0.000000 11 H 2.471439 3.305722 4.169038 1.108593 1.769215 12 C 3.510350 1.507437 2.199477 1.540970 2.180074 13 H 4.168931 2.153870 2.471463 2.192047 2.903799 14 H 4.215336 2.129618 2.583135 2.180078 2.284502 15 C 2.537340 2.897595 3.639303 2.772324 3.818193 16 H 2.412696 3.640757 4.425370 3.423603 4.342436 17 C 3.639010 2.144806 2.537729 3.137554 4.216497 18 H 4.425118 2.361583 2.412711 4.010635 5.032623 19 O 2.926876 3.772794 4.459582 2.930081 3.931563 20 O 4.459089 2.814080 2.927238 3.489155 4.558321 21 C 4.109152 3.720946 4.109654 3.337938 4.357392 22 H 4.971510 4.698202 4.971940 4.413681 5.417661 23 H 4.232339 3.824386 4.232927 3.021830 3.888094 11 12 13 14 15 11 H 0.000000 12 C 2.192049 0.000000 13 H 2.320674 1.108598 0.000000 14 H 2.903680 1.110125 1.769213 0.000000 15 C 2.796642 3.137693 3.327476 4.216643 0.000000 16 H 3.504021 4.010902 4.341938 5.032923 1.073431 17 C 3.327404 2.772415 2.796558 3.818363 1.400837 18 H 4.341782 3.423430 3.503669 4.342370 2.262996 19 O 2.397775 3.489540 3.340239 4.558658 1.412399 20 O 3.339870 2.929944 2.397483 3.931457 2.293234 21 C 2.748616 3.338108 2.748785 4.357514 2.308950 22 H 3.747137 4.413810 3.747229 5.417741 3.034408 23 H 2.271417 3.022050 2.271776 3.888237 2.998518 16 17 18 19 20 16 H 0.000000 17 C 2.262943 0.000000 18 H 2.833150 1.073428 0.000000 19 O 2.060109 2.293215 3.293273 0.000000 20 O 3.293244 1.412368 2.060137 2.330072 0.000000 21 C 3.230787 2.308926 3.230820 1.452370 1.452380 22 H 3.785685 3.034338 3.785706 2.076548 2.076562 23 H 3.958447 2.998539 3.958481 2.082860 2.082852 21 22 23 21 C 0.000000 22 H 1.098193 0.000000 23 H 1.097565 1.861091 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.023530 -0.702726 -0.702779 2 6 0 2.023333 0.703597 -0.702351 3 1 0 2.618272 -1.247480 -1.429090 4 1 0 2.617906 1.248999 -1.428296 5 6 0 1.093911 1.354851 0.101413 6 1 0 0.934377 2.428719 0.008979 7 6 0 1.094525 -1.354812 0.100583 8 1 0 0.935283 -2.428646 0.007287 9 6 0 0.703084 0.770002 1.434672 10 1 0 1.421769 1.141637 2.194781 11 1 0 -0.288349 1.159594 1.741686 12 6 0 0.703339 -0.770968 1.434174 13 1 0 -0.288028 -1.161080 1.740757 14 1 0 1.422001 -1.142865 2.194171 15 6 0 -0.628345 0.700725 -0.996023 16 1 0 -0.368264 1.417100 -1.751946 17 6 0 -0.628266 -0.700112 -0.996483 18 1 0 -0.367881 -1.416050 -1.752710 19 8 0 -1.697468 1.164989 -0.198335 20 8 0 -1.697132 -1.165083 -0.198917 21 6 0 -2.361467 -0.000276 0.359018 22 1 0 -3.403319 -0.000333 0.011782 23 1 0 -2.218827 -0.000541 1.447275 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000355 1.0977824 1.0231588 1|1| IMPERIAL COLLEGE-CHWS-269|FTS|RPM6|ZDO|C9H12O2|ST3515|25-Jan-2018 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integ ral=grid=ultrafine pop=full||Title Card Required||0,1|C,-0.49535603,-0 .72755417,0.|C,-0.49515903,-2.13387717,0.000428|H,-1.09009803,-0.18280 017,-0.726311|H,-1.08973203,-2.67927917,-0.725517|C,0.43426297,-2.7851 3117,0.804192|H,0.59379697,-3.85899917,0.711758|C,0.43364897,-0.075468 17,0.803362|H,0.59289097,0.99836583,0.710066|C,0.82508997,-2.20028217, 2.137451|H,0.10640497,-2.57191717,2.89756|H,1.81652297,-2.58987417,2.4 44465|C,0.82483497,-0.65931217,2.136953|H,1.81620197,-0.26920017,2.443 536|H,0.10617297,-0.28741517,2.89695|C,2.15651897,-2.13100517,-0.29324 4|H,1.89643797,-2.84738017,-1.049167|C,2.15643997,-0.73016817,-0.29370 4|H,1.89605497,-0.01423017,-1.049931|O,3.22564197,-2.59526917,0.504444 |O,3.22530597,-0.26519717,0.503862|C,3.88964097,-1.43000417,1.061797|H ,4.93149297,-1.42994717,0.714561|H,3.74700097,-1.42973917,2.150054||Ve rsion=EM64W-G09RevD.01|State=1-A|HF=-0.005433|RMSD=5.158e-009|RMSF=1.7 03e-005|Dipole=0.0269321,0.0001252,0.0921206|Polar=0.,0.,0.,0.,0.,0.|P G=C01 [X(C9H12O2)]||@ IF I HAVE SEEN FARTHER, IT IS BY STANDING ON THE SHOULDERS OF GIANTS. -- SIR ISAAC NEWTON Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 25 15:39:33 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 2\Reactants Exo TS 2 MO.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.49535603,-0.72755417,0. C,0,-0.49515903,-2.13387717,0.000428 H,0,-1.09009803,-0.18280017,-0.726311 H,0,-1.08973203,-2.67927917,-0.725517 C,0,0.43426297,-2.78513117,0.804192 H,0,0.59379697,-3.85899917,0.711758 C,0,0.43364897,-0.07546817,0.803362 H,0,0.59289097,0.99836583,0.710066 C,0,0.82508997,-2.20028217,2.137451 H,0,0.10640497,-2.57191717,2.89756 H,0,1.81652297,-2.58987417,2.444465 C,0,0.82483497,-0.65931217,2.136953 H,0,1.81620197,-0.26920017,2.443536 H,0,0.10617297,-0.28741517,2.89695 C,0,2.15651897,-2.13100517,-0.293244 H,0,1.89643797,-2.84738017,-1.049167 C,0,2.15643997,-0.73016817,-0.293704 H,0,1.89605497,-0.01423017,-1.049931 O,0,3.22564197,-2.59526917,0.504444 O,0,3.22530597,-0.26519717,0.503862 C,0,3.88964097,-1.43000417,1.061797 H,0,4.93149297,-1.42994717,0.714561 H,0,3.74700097,-1.42973917,2.150054 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4063 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0854 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3906 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0853 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.3907 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0896 calculate D2E/DX2 analytically ! ! R7 R(5,9) 1.5074 calculate D2E/DX2 analytically ! ! R8 R(5,15) 2.1444 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0896 calculate D2E/DX2 analytically ! ! R10 R(7,12) 1.5074 calculate D2E/DX2 analytically ! ! R11 R(7,17) 2.1448 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1101 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1086 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.541 calculate D2E/DX2 analytically ! ! R15 R(11,23) 2.2714 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.1086 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.1101 calculate D2E/DX2 analytically ! ! R18 R(13,23) 2.2718 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.0734 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4008 calculate D2E/DX2 analytically ! ! R21 R(15,19) 1.4124 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.0734 calculate D2E/DX2 analytically ! ! R23 R(17,20) 1.4124 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.4524 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.4524 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.0982 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.0976 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.1451 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 117.9479 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 121.1533 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 120.1479 calculate D2E/DX2 analytically ! ! A5 A(1,2,5) 117.9414 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 121.156 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 120.6883 calculate D2E/DX2 analytically ! ! A8 A(2,5,9) 120.1832 calculate D2E/DX2 analytically ! ! A9 A(2,5,15) 95.6311 calculate D2E/DX2 analytically ! ! A10 A(6,5,9) 114.7999 calculate D2E/DX2 analytically ! ! A11 A(6,5,15) 98.0265 calculate D2E/DX2 analytically ! ! A12 A(9,5,15) 97.242 calculate D2E/DX2 analytically ! ! A13 A(1,7,8) 120.686 calculate D2E/DX2 analytically ! ! A14 A(1,7,12) 120.1884 calculate D2E/DX2 analytically ! ! A15 A(1,7,17) 95.6228 calculate D2E/DX2 analytically ! ! A16 A(8,7,12) 114.8053 calculate D2E/DX2 analytically ! ! A17 A(8,7,17) 98.0274 calculate D2E/DX2 analytically ! ! A18 A(12,7,17) 97.2293 calculate D2E/DX2 analytically ! ! A19 A(5,9,10) 107.9304 calculate D2E/DX2 analytically ! ! A20 A(5,9,11) 109.9049 calculate D2E/DX2 analytically ! ! A21 A(5,9,12) 112.8081 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.7655 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.5653 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.5893 calculate D2E/DX2 analytically ! ! A25 A(9,11,23) 123.0035 calculate D2E/DX2 analytically ! ! A26 A(7,12,9) 112.8076 calculate D2E/DX2 analytically ! ! A27 A(7,12,13) 109.9029 calculate D2E/DX2 analytically ! ! A28 A(7,12,14) 107.9331 calculate D2E/DX2 analytically ! ! A29 A(9,12,13) 110.5888 calculate D2E/DX2 analytically ! ! A30 A(9,12,14) 109.5659 calculate D2E/DX2 analytically ! ! A31 A(13,12,14) 105.7653 calculate D2E/DX2 analytically ! ! A32 A(12,13,23) 122.9932 calculate D2E/DX2 analytically ! ! A33 A(5,15,16) 87.8352 calculate D2E/DX2 analytically ! ! A34 A(5,15,17) 107.768 calculate D2E/DX2 analytically ! ! A35 A(5,15,19) 102.6292 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 131.8455 calculate D2E/DX2 analytically ! ! A37 A(16,15,19) 111.208 calculate D2E/DX2 analytically ! ! A38 A(17,15,19) 109.2041 calculate D2E/DX2 analytically ! ! A39 A(7,17,15) 107.7658 calculate D2E/DX2 analytically ! ! A40 A(7,17,18) 87.8174 calculate D2E/DX2 analytically ! ! A41 A(7,17,20) 102.6237 calculate D2E/DX2 analytically ! ! A42 A(15,17,18) 131.852 calculate D2E/DX2 analytically ! ! A43 A(15,17,20) 109.2072 calculate D2E/DX2 analytically ! ! A44 A(18,17,20) 111.2129 calculate D2E/DX2 analytically ! ! A45 A(15,19,21) 107.402 calculate D2E/DX2 analytically ! ! A46 A(17,20,21) 107.4015 calculate D2E/DX2 analytically ! ! A47 A(19,21,20) 106.6736 calculate D2E/DX2 analytically ! ! A48 A(19,21,22) 108.2058 calculate D2E/DX2 analytically ! ! A49 A(19,21,23) 108.7402 calculate D2E/DX2 analytically ! ! A50 A(20,21,22) 108.2062 calculate D2E/DX2 analytically ! ! A51 A(20,21,23) 108.7389 calculate D2E/DX2 analytically ! ! A52 A(22,21,23) 115.8999 calculate D2E/DX2 analytically ! ! A53 A(11,23,13) 61.4346 calculate D2E/DX2 analytically ! ! A54 A(11,23,21) 103.8185 calculate D2E/DX2 analytically ! ! A55 A(13,23,21) 103.8079 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -0.0006 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,5) 170.1643 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,4) -170.1718 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,5) -0.007 calculate D2E/DX2 analytically ! ! D5 D(2,1,7,8) 169.2618 calculate D2E/DX2 analytically ! ! D6 D(2,1,7,12) -35.2863 calculate D2E/DX2 analytically ! ! D7 D(2,1,7,17) 66.4591 calculate D2E/DX2 analytically ! ! D8 D(3,1,7,8) -0.8054 calculate D2E/DX2 analytically ! ! D9 D(3,1,7,12) 154.6465 calculate D2E/DX2 analytically ! ! D10 D(3,1,7,17) -103.6081 calculate D2E/DX2 analytically ! ! D11 D(1,2,5,6) -169.2722 calculate D2E/DX2 analytically ! ! D12 D(1,2,5,9) 35.2996 calculate D2E/DX2 analytically ! ! D13 D(1,2,5,15) -66.4648 calculate D2E/DX2 analytically ! ! D14 D(4,2,5,6) 0.7885 calculate D2E/DX2 analytically ! ! D15 D(4,2,5,9) -154.6397 calculate D2E/DX2 analytically ! ! D16 D(4,2,5,15) 103.5959 calculate D2E/DX2 analytically ! ! D17 D(2,5,9,10) 87.5651 calculate D2E/DX2 analytically ! ! D18 D(2,5,9,11) -157.5448 calculate D2E/DX2 analytically ! ! D19 D(2,5,9,12) -33.6268 calculate D2E/DX2 analytically ! ! D20 D(6,5,9,10) -69.2359 calculate D2E/DX2 analytically ! ! D21 D(6,5,9,11) 45.6543 calculate D2E/DX2 analytically ! ! D22 D(6,5,9,12) 169.5723 calculate D2E/DX2 analytically ! ! D23 D(15,5,9,10) -171.5792 calculate D2E/DX2 analytically ! ! D24 D(15,5,9,11) -56.6891 calculate D2E/DX2 analytically ! ! D25 D(15,5,9,12) 67.2289 calculate D2E/DX2 analytically ! ! D26 D(2,5,15,16) -75.2792 calculate D2E/DX2 analytically ! ! D27 D(2,5,15,17) 58.266 calculate D2E/DX2 analytically ! ! D28 D(2,5,15,19) 173.4657 calculate D2E/DX2 analytically ! ! D29 D(6,5,15,16) 46.8493 calculate D2E/DX2 analytically ! ! D30 D(6,5,15,17) -179.6054 calculate D2E/DX2 analytically ! ! D31 D(6,5,15,19) -64.4057 calculate D2E/DX2 analytically ! ! D32 D(9,5,15,16) 163.2679 calculate D2E/DX2 analytically ! ! D33 D(9,5,15,17) -63.1868 calculate D2E/DX2 analytically ! ! D34 D(9,5,15,19) 52.0129 calculate D2E/DX2 analytically ! ! D35 D(1,7,12,9) 33.6134 calculate D2E/DX2 analytically ! ! D36 D(1,7,12,13) 157.5289 calculate D2E/DX2 analytically ! ! D37 D(1,7,12,14) -87.5807 calculate D2E/DX2 analytically ! ! D38 D(8,7,12,9) -169.5651 calculate D2E/DX2 analytically ! ! D39 D(8,7,12,13) -45.6496 calculate D2E/DX2 analytically ! ! D40 D(8,7,12,14) 69.2408 calculate D2E/DX2 analytically ! ! D41 D(17,7,12,9) -67.2258 calculate D2E/DX2 analytically ! ! D42 D(17,7,12,13) 56.6897 calculate D2E/DX2 analytically ! ! D43 D(17,7,12,14) 171.5801 calculate D2E/DX2 analytically ! ! D44 D(1,7,17,15) -58.2573 calculate D2E/DX2 analytically ! ! D45 D(1,7,17,18) 75.2872 calculate D2E/DX2 analytically ! ! D46 D(1,7,17,20) -173.4571 calculate D2E/DX2 analytically ! ! D47 D(8,7,17,15) 179.6183 calculate D2E/DX2 analytically ! ! D48 D(8,7,17,18) -46.8372 calculate D2E/DX2 analytically ! ! D49 D(8,7,17,20) 64.4185 calculate D2E/DX2 analytically ! ! D50 D(12,7,17,15) 63.1967 calculate D2E/DX2 analytically ! ! D51 D(12,7,17,18) -163.2588 calculate D2E/DX2 analytically ! ! D52 D(12,7,17,20) -52.0031 calculate D2E/DX2 analytically ! ! D53 D(5,9,11,23) 98.6376 calculate D2E/DX2 analytically ! ! D54 D(10,9,11,23) -145.1023 calculate D2E/DX2 analytically ! ! D55 D(12,9,11,23) -26.5623 calculate D2E/DX2 analytically ! ! D56 D(5,9,12,7) 0.0071 calculate D2E/DX2 analytically ! ! D57 D(5,9,12,13) -123.5294 calculate D2E/DX2 analytically ! ! D58 D(5,9,12,14) 120.2688 calculate D2E/DX2 analytically ! ! D59 D(10,9,12,7) -120.2511 calculate D2E/DX2 analytically ! ! D60 D(10,9,12,13) 116.2125 calculate D2E/DX2 analytically ! ! D61 D(10,9,12,14) 0.0106 calculate D2E/DX2 analytically ! ! D62 D(11,9,12,7) 123.5469 calculate D2E/DX2 analytically ! ! D63 D(11,9,12,13) 0.0105 calculate D2E/DX2 analytically ! ! D64 D(11,9,12,14) -116.1913 calculate D2E/DX2 analytically ! ! D65 D(9,11,23,13) 29.1306 calculate D2E/DX2 analytically ! ! D66 D(9,11,23,21) -69.2608 calculate D2E/DX2 analytically ! ! D67 D(7,12,13,23) -98.6602 calculate D2E/DX2 analytically ! ! D68 D(9,12,13,23) 26.5373 calculate D2E/DX2 analytically ! ! D69 D(14,12,13,23) 145.0776 calculate D2E/DX2 analytically ! ! D70 D(12,13,23,11) -29.1189 calculate D2E/DX2 analytically ! ! D71 D(12,13,23,21) 69.2901 calculate D2E/DX2 analytically ! ! D72 D(5,15,17,7) -0.0055 calculate D2E/DX2 analytically ! ! D73 D(5,15,17,18) -103.4976 calculate D2E/DX2 analytically ! ! D74 D(5,15,17,20) 110.7659 calculate D2E/DX2 analytically ! ! D75 D(16,15,17,7) 103.511 calculate D2E/DX2 analytically ! ! D76 D(16,15,17,18) 0.019 calculate D2E/DX2 analytically ! ! D77 D(16,15,17,20) -145.7175 calculate D2E/DX2 analytically ! ! D78 D(19,15,17,7) -110.783 calculate D2E/DX2 analytically ! ! D79 D(19,15,17,18) 145.725 calculate D2E/DX2 analytically ! ! D80 D(19,15,17,20) -0.0116 calculate D2E/DX2 analytically ! ! D81 D(5,15,19,21) -112.0882 calculate D2E/DX2 analytically ! ! D82 D(16,15,19,21) 155.3085 calculate D2E/DX2 analytically ! ! D83 D(17,15,19,21) 2.0666 calculate D2E/DX2 analytically ! ! D84 D(7,17,20,21) 112.1026 calculate D2E/DX2 analytically ! ! D85 D(15,17,20,21) -2.0482 calculate D2E/DX2 analytically ! ! D86 D(18,17,20,21) -155.3147 calculate D2E/DX2 analytically ! ! D87 D(15,19,21,20) -3.2583 calculate D2E/DX2 analytically ! ! D88 D(15,19,21,22) -119.48 calculate D2E/DX2 analytically ! ! D89 D(15,19,21,23) 113.8545 calculate D2E/DX2 analytically ! ! D90 D(17,20,21,19) 3.2514 calculate D2E/DX2 analytically ! ! D91 D(17,20,21,22) 119.4729 calculate D2E/DX2 analytically ! ! D92 D(17,20,21,23) -113.8622 calculate D2E/DX2 analytically ! ! D93 D(19,21,23,11) -26.1654 calculate D2E/DX2 analytically ! ! D94 D(19,21,23,13) -89.6386 calculate D2E/DX2 analytically ! ! D95 D(20,21,23,11) 89.6219 calculate D2E/DX2 analytically ! ! D96 D(20,21,23,13) 26.1487 calculate D2E/DX2 analytically ! ! D97 D(22,21,23,11) -148.272 calculate D2E/DX2 analytically ! ! D98 D(22,21,23,13) 148.2548 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.495356 -0.727554 0.000000 2 6 0 -0.495159 -2.133877 0.000428 3 1 0 -1.090098 -0.182800 -0.726311 4 1 0 -1.089732 -2.679279 -0.725517 5 6 0 0.434263 -2.785131 0.804192 6 1 0 0.593797 -3.858999 0.711758 7 6 0 0.433649 -0.075468 0.803362 8 1 0 0.592891 0.998366 0.710066 9 6 0 0.825090 -2.200282 2.137451 10 1 0 0.106405 -2.571917 2.897560 11 1 0 1.816523 -2.589874 2.444465 12 6 0 0.824835 -0.659312 2.136953 13 1 0 1.816202 -0.269200 2.443536 14 1 0 0.106173 -0.287415 2.896950 15 6 0 2.156519 -2.131005 -0.293244 16 1 0 1.896438 -2.847380 -1.049167 17 6 0 2.156440 -0.730168 -0.293704 18 1 0 1.896055 -0.014230 -1.049931 19 8 0 3.225642 -2.595269 0.504444 20 8 0 3.225306 -0.265197 0.503862 21 6 0 3.889641 -1.430004 1.061797 22 1 0 4.931493 -1.429947 0.714561 23 1 0 3.747001 -1.429739 2.150054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406323 0.000000 3 H 1.085358 2.165365 0.000000 4 H 2.165384 1.085346 2.496479 0.000000 5 C 2.396777 1.390681 3.382047 2.161892 0.000000 6 H 3.390988 2.160523 4.291618 2.508340 1.089581 7 C 1.390560 2.396755 2.161764 3.382010 2.709663 8 H 2.160388 3.390927 2.508144 4.291526 3.787991 9 C 2.912250 2.512834 3.992407 3.477437 1.507439 10 H 3.487068 2.991176 4.502437 3.816930 2.129587 11 H 3.845573 3.394867 4.929125 4.301523 2.153895 12 C 2.512793 2.912296 3.477400 3.992439 2.539272 13 H 3.394740 3.845541 4.301392 4.929080 3.305618 14 H 2.991301 3.487243 3.817071 4.502607 3.275037 15 C 3.014649 2.667892 3.810980 3.320483 2.144391 16 H 3.363791 2.707485 4.015423 3.008358 2.361519 17 C 2.668013 3.014613 3.320658 3.810922 2.897265 18 H 2.707403 3.363638 3.008364 4.015303 3.640398 19 O 4.193882 3.783025 5.095133 4.488019 2.813840 20 O 3.782985 4.193718 4.488076 5.094970 3.772292 21 C 4.566076 4.566006 5.436051 5.435930 3.720533 22 H 5.518573 5.518519 6.315936 6.315838 4.697833 23 H 4.807639 4.807559 5.764188 5.764048 3.823959 6 7 8 9 10 6 H 0.000000 7 C 3.788027 0.000000 8 H 4.857365 1.089579 0.000000 9 C 2.199418 2.539263 3.510369 0.000000 10 H 2.582995 3.274906 4.215296 1.110129 0.000000 11 H 2.471439 3.305722 4.169038 1.108593 1.769215 12 C 3.510350 1.507437 2.199477 1.540970 2.180074 13 H 4.168931 2.153870 2.471463 2.192047 2.903799 14 H 4.215336 2.129618 2.583135 2.180078 2.284502 15 C 2.537340 2.897595 3.639303 2.772324 3.818193 16 H 2.412696 3.640757 4.425370 3.423603 4.342436 17 C 3.639010 2.144806 2.537729 3.137554 4.216497 18 H 4.425118 2.361583 2.412711 4.010635 5.032623 19 O 2.926876 3.772794 4.459582 2.930081 3.931563 20 O 4.459089 2.814080 2.927238 3.489155 4.558321 21 C 4.109152 3.720946 4.109654 3.337938 4.357392 22 H 4.971510 4.698202 4.971940 4.413681 5.417661 23 H 4.232339 3.824386 4.232927 3.021830 3.888094 11 12 13 14 15 11 H 0.000000 12 C 2.192049 0.000000 13 H 2.320674 1.108598 0.000000 14 H 2.903680 1.110125 1.769213 0.000000 15 C 2.796642 3.137693 3.327476 4.216643 0.000000 16 H 3.504021 4.010902 4.341938 5.032923 1.073431 17 C 3.327404 2.772415 2.796558 3.818363 1.400837 18 H 4.341782 3.423430 3.503669 4.342370 2.262996 19 O 2.397775 3.489540 3.340239 4.558658 1.412399 20 O 3.339870 2.929944 2.397483 3.931457 2.293234 21 C 2.748616 3.338108 2.748785 4.357514 2.308950 22 H 3.747137 4.413810 3.747229 5.417741 3.034408 23 H 2.271417 3.022050 2.271776 3.888237 2.998518 16 17 18 19 20 16 H 0.000000 17 C 2.262943 0.000000 18 H 2.833150 1.073428 0.000000 19 O 2.060109 2.293215 3.293273 0.000000 20 O 3.293244 1.412368 2.060137 2.330072 0.000000 21 C 3.230787 2.308926 3.230820 1.452370 1.452380 22 H 3.785685 3.034338 3.785706 2.076548 2.076562 23 H 3.958447 2.998539 3.958481 2.082860 2.082852 21 22 23 21 C 0.000000 22 H 1.098193 0.000000 23 H 1.097565 1.861091 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.023530 -0.702726 -0.702779 2 6 0 2.023333 0.703597 -0.702351 3 1 0 2.618272 -1.247480 -1.429090 4 1 0 2.617906 1.248999 -1.428296 5 6 0 1.093911 1.354851 0.101413 6 1 0 0.934377 2.428719 0.008979 7 6 0 1.094525 -1.354812 0.100583 8 1 0 0.935283 -2.428646 0.007287 9 6 0 0.703084 0.770002 1.434672 10 1 0 1.421769 1.141637 2.194781 11 1 0 -0.288349 1.159594 1.741686 12 6 0 0.703339 -0.770968 1.434174 13 1 0 -0.288028 -1.161080 1.740757 14 1 0 1.422001 -1.142865 2.194171 15 6 0 -0.628345 0.700725 -0.996023 16 1 0 -0.368264 1.417100 -1.751946 17 6 0 -0.628266 -0.700112 -0.996483 18 1 0 -0.367881 -1.416050 -1.752710 19 8 0 -1.697468 1.164989 -0.198335 20 8 0 -1.697132 -1.165083 -0.198917 21 6 0 -2.361467 -0.000276 0.359018 22 1 0 -3.403319 -0.000333 0.011782 23 1 0 -2.218827 -0.000541 1.447275 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000355 1.0977824 1.0231588 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 3.823917388452 -1.327959528101 -1.328059934125 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 3.823545194543 1.329605796289 -1.327251131340 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H3 Shell 3 S 6 bf 9 - 9 4.947816856360 -2.357395432632 -2.700588811427 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H4 Shell 4 S 6 bf 10 - 10 4.947125362406 2.360266173890 -2.699088368878 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C5 Shell 5 SP 6 bf 11 - 14 2.067192190702 2.560297553520 0.191642704133 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H6 Shell 6 S 6 bf 15 - 15 1.765716684539 4.589613985707 0.016967758765 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 16 - 19 2.068352324285 -2.560223428929 0.190074231442 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 20 - 20 1.767428492712 -4.589475591810 0.013770342149 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 21 - 24 1.328636161205 1.455093137255 2.711137078338 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 25 - 25 2.686754008724 2.157381466673 4.147534919479 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 26 - 26 -0.544900665145 2.191315378724 3.291309457299 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C12 Shell 12 SP 6 bf 27 - 30 1.329117951366 -1.456918141753 2.710195994723 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 31 - 31 -0.544294198600 -2.194122925003 3.289553901722 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 2.687192291757 -2.159701663370 4.146382186538 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C15 Shell 15 SP 6 bf 33 - 36 -1.187400018223 1.324178657711 -1.882210784237 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H16 Shell 16 S 6 bf 37 - 37 -0.695918114014 2.677931200967 -3.310698231786 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C17 Shell 17 SP 6 bf 38 - 41 -1.187250811677 -1.323019629107 -1.883080058258 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 42 - 42 -0.695194514381 -2.675946392441 -3.312141982552 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O19 Shell 19 SP 6 bf 43 - 46 -3.207749663476 2.201510533513 -0.374798924748 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O20 Shell 20 SP 6 bf 47 - 50 -3.207114851587 -2.201687416411 -0.375898745357 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C21 Shell 21 SP 6 bf 51 - 54 -4.462525994045 -0.000521149942 0.678445604595 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H22 Shell 22 S 6 bf 55 - 55 -6.431340945047 -0.000628803480 0.022264661116 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 56 - 56 -4.192975458466 -0.001021935698 2.734953296790 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3633672583 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 2\Reactants Exo TS 2 MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.543300288314E-02 A.U. after 2 cycles NFock= 1 Conv=0.67D-09 -V/T= 0.9999 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.53D-01 Max=4.37D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.12D-02 Max=2.79D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=5.22D-03 Max=5.71D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=9.30D-04 Max=1.14D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=2.37D-04 Max=3.21D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=4.54D-05 Max=4.63D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=7.17D-06 Max=5.72D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=1.05D-06 Max=8.57D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=1.26D-07 Max=1.24D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 7 RMS=2.34D-08 Max=2.93D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=5.67D-09 Max=9.13D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 83.31 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16989 -1.08389 -1.06195 -0.97185 -0.94750 Alpha occ. eigenvalues -- -0.94382 -0.87095 -0.80574 -0.78358 -0.76468 Alpha occ. eigenvalues -- -0.65774 -0.64636 -0.62453 -0.59962 -0.57202 Alpha occ. eigenvalues -- -0.57093 -0.55800 -0.52433 -0.50339 -0.50086 Alpha occ. eigenvalues -- -0.49231 -0.48979 -0.47427 -0.46324 -0.43305 Alpha occ. eigenvalues -- -0.42410 -0.42274 -0.39272 -0.30820 -0.30190 Alpha virt. eigenvalues -- 0.01161 0.01458 0.05898 0.07900 0.08625 Alpha virt. eigenvalues -- 0.10959 0.15053 0.15320 0.15900 0.16613 Alpha virt. eigenvalues -- 0.17784 0.17930 0.18452 0.18523 0.19414 Alpha virt. eigenvalues -- 0.20263 0.20760 0.20874 0.21393 0.21796 Alpha virt. eigenvalues -- 0.22341 0.23073 0.23449 0.23711 0.23926 Alpha virt. eigenvalues -- 0.23991 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16989 -1.08389 -1.06195 -0.97185 -0.94750 1 1 C 1S 0.05037 0.35482 -0.01503 0.14086 0.38544 2 1PX -0.02395 -0.08929 0.00891 -0.01439 0.01145 3 1PY 0.00885 0.06365 0.01133 0.03196 0.09445 4 1PZ 0.01353 0.07426 -0.00401 -0.03794 -0.02282 5 2 C 1S 0.05036 0.35476 0.01500 0.14086 0.38379 6 1PX -0.02395 -0.08926 -0.00891 -0.01439 0.01201 7 1PY -0.00886 -0.06376 0.01133 -0.03194 -0.09561 8 1PZ 0.01353 0.07420 0.00401 -0.03795 -0.02331 9 3 H 1S 0.01265 0.10628 -0.00634 0.06573 0.16490 10 4 H 1S 0.01265 0.10626 0.00633 0.06572 0.16414 11 5 C 1S 0.07568 0.34942 0.04557 -0.01414 0.04218 12 1PX -0.01825 0.03889 -0.01517 0.02022 0.12728 13 1PY -0.02592 -0.10881 0.00250 0.00172 -0.03212 14 1PZ 0.00110 0.00646 -0.00276 -0.13297 -0.13714 15 6 H 1S 0.02719 0.11186 0.02571 0.00009 -0.00131 16 7 C 1S 0.07567 0.34948 -0.04557 -0.01418 0.04529 17 1PX -0.01824 0.03886 0.01516 0.02025 0.12751 18 1PY 0.02592 0.10884 0.00249 -0.00163 0.03214 19 1PZ 0.00112 0.00651 0.00276 -0.13296 -0.13715 20 8 H 1S 0.02718 0.11187 -0.02570 0.00008 0.00017 21 9 C 1S 0.08107 0.32367 0.02500 -0.30788 -0.28450 22 1PX -0.01142 0.03523 -0.00482 0.00650 0.03082 23 1PY -0.01307 -0.04995 0.01502 0.05626 0.04969 24 1PZ -0.02366 -0.07934 -0.01047 -0.03810 -0.04035 25 10 H 1S 0.02515 0.12581 0.00897 -0.14068 -0.12450 26 11 H 1S 0.04718 0.11256 0.02050 -0.14376 -0.13466 27 12 C 1S 0.08107 0.32367 -0.02502 -0.30789 -0.28295 28 1PX -0.01142 0.03522 0.00481 0.00652 0.03103 29 1PY 0.01309 0.05001 0.01501 -0.05623 -0.05057 30 1PZ -0.02365 -0.07931 0.01048 -0.03813 -0.04092 31 13 H 1S 0.04718 0.11256 -0.02051 -0.14375 -0.13396 32 14 H 1S 0.02514 0.12581 -0.00898 -0.14069 -0.12377 33 15 C 1S 0.29180 0.07908 0.15748 0.36399 -0.22087 34 1PX -0.13046 0.09776 -0.11557 0.00272 0.01691 35 1PY -0.07011 -0.01762 0.11099 -0.07828 0.04152 36 1PZ 0.10476 -0.00691 0.08470 -0.04914 0.00418 37 16 H 1S 0.07241 0.05047 0.06544 0.16181 -0.08364 38 17 C 1S 0.29182 0.07905 -0.15744 0.36398 -0.22032 39 1PX -0.13048 0.09776 0.11552 0.00271 0.01724 40 1PY 0.07001 0.01765 0.11109 0.07831 -0.04191 41 1PZ 0.10483 -0.00692 -0.08465 -0.04908 0.00415 42 18 H 1S 0.07241 0.05048 -0.06543 0.16180 -0.08316 43 19 O 1S 0.47128 -0.14685 0.62427 -0.04710 0.05231 44 1PX 0.05742 0.03528 0.05466 0.16517 -0.14886 45 1PY -0.21078 0.05206 -0.08858 0.04785 -0.05385 46 1PZ -0.03228 -0.00505 -0.03467 -0.15666 0.10297 47 20 O 1S 0.47135 -0.14689 -0.62423 -0.04709 0.05170 48 1PX 0.05736 0.03529 -0.05463 0.16517 -0.14851 49 1PY 0.21082 -0.05205 -0.08858 -0.04771 0.05361 50 1PZ -0.03220 -0.00507 0.03465 -0.15669 0.10284 51 21 C 1S 0.33187 -0.11907 0.00004 -0.34960 0.29618 52 1PX 0.15157 -0.02325 -0.00002 0.02436 -0.03452 53 1PY 0.00004 -0.00001 0.25060 0.00001 0.00022 54 1PZ -0.11790 0.04119 0.00006 -0.04428 0.00187 55 22 H 1S 0.10121 -0.04737 0.00001 -0.15740 0.14578 56 23 H 1S 0.10828 -0.02763 0.00001 -0.18248 0.12004 6 7 8 9 10 O O O O O Eigenvalues -- -0.94382 -0.87095 -0.80574 -0.78358 -0.76468 1 1 C 1S -0.23641 -0.07761 0.00975 -0.29726 -0.19348 2 1PX 0.07876 -0.02542 -0.00869 0.01663 -0.17506 3 1PY 0.16983 -0.01740 -0.00556 0.19935 -0.22351 4 1PZ -0.06395 -0.01097 -0.02740 0.01127 0.15036 5 2 C 1S 0.23905 -0.07765 -0.00970 0.29753 -0.19321 6 1PX -0.07874 -0.02541 0.00873 -0.01655 -0.17514 7 1PY 0.16908 0.01737 -0.00564 0.19907 0.22354 8 1PZ 0.06388 -0.01097 0.02737 -0.01130 0.15048 9 3 H 1S -0.10851 -0.03510 0.01379 -0.19234 -0.13864 10 4 H 1S 0.10964 -0.03512 -0.01376 0.19250 -0.13846 11 5 C 1S 0.45411 -0.02359 0.05751 0.06493 0.36566 12 1PX 0.03425 -0.04073 0.02490 0.17617 -0.02615 13 1PY 0.01872 -0.00082 -0.00327 -0.00862 0.13715 14 1PZ 0.00160 -0.01771 0.11100 -0.23803 -0.01597 15 6 H 1S 0.21778 -0.00846 0.01276 0.01901 0.25251 16 7 C 1S -0.45379 -0.02350 -0.05762 -0.06526 0.36555 17 1PX -0.03339 -0.04071 -0.02486 -0.17614 -0.02629 18 1PY 0.01893 0.00079 -0.00316 -0.00868 -0.13715 19 1PZ -0.00249 -0.01767 -0.11097 0.23805 -0.01587 20 8 H 1S -0.21777 -0.00841 -0.01284 -0.01926 0.25247 21 9 C 1S 0.23356 -0.02637 0.17094 -0.31599 -0.15490 22 1PX 0.02809 -0.02641 0.01189 0.02755 0.03886 23 1PY 0.13954 0.00029 0.09392 -0.17140 0.15152 24 1PZ -0.07900 -0.00223 0.00729 -0.03225 -0.19132 25 10 H 1S 0.11058 -0.02196 0.10081 -0.17608 -0.10284 26 11 H 1S 0.10552 0.00699 0.09155 -0.19322 -0.08807 27 12 C 1S -0.23544 -0.02630 -0.17090 0.31613 -0.15463 28 1PX -0.02794 -0.02639 -0.01193 -0.02752 0.03889 29 1PY 0.13914 -0.00034 0.09396 -0.17129 -0.15152 30 1PZ 0.07880 -0.00224 -0.00719 0.03228 -0.19137 31 13 H 1S -0.10642 0.00701 -0.09153 0.19328 -0.08789 32 14 H 1S -0.11140 -0.02192 -0.10079 0.17617 -0.10270 33 15 C 1S 0.08176 0.26143 -0.33696 -0.09351 -0.04202 34 1PX 0.05066 0.11498 0.02724 0.02449 0.06285 35 1PY 0.05913 -0.21534 -0.22904 -0.06339 0.08137 36 1PZ 0.00122 -0.11233 0.03609 -0.00900 0.03024 37 16 H 1S 0.07156 0.10568 -0.25181 -0.05401 0.01548 38 17 C 1S -0.08322 0.26143 0.33700 0.09354 -0.04186 39 1PX -0.05048 0.11495 -0.02718 -0.02450 0.06280 40 1PY 0.05887 0.21542 -0.22900 -0.06335 -0.08149 41 1PZ -0.00115 -0.11221 -0.03623 0.00893 0.03017 42 18 H 1S -0.07211 0.10569 0.25182 0.05401 0.01560 43 19 O 1S -0.09080 -0.37414 0.10976 0.04679 0.03743 44 1PX 0.05459 -0.09075 -0.28288 -0.11637 -0.01529 45 1PY 0.02208 -0.16768 -0.06264 -0.02363 0.03601 46 1PZ -0.02360 0.07001 0.24507 0.06968 0.03442 47 20 O 1S 0.09106 -0.37411 -0.10981 -0.04680 0.03738 48 1PX -0.05563 -0.09080 0.28289 0.11636 -0.01509 49 1PY 0.02244 0.16763 -0.06242 -0.02354 -0.03607 50 1PZ 0.02435 0.07012 -0.24515 -0.06972 0.03423 51 21 C 1S 0.00105 0.43117 0.00001 0.00000 0.04224 52 1PX -0.00012 -0.09799 -0.00005 -0.00002 -0.02503 53 1PY -0.06683 -0.00005 0.27617 0.10145 0.00009 54 1PZ 0.00001 0.08082 0.00006 0.00001 0.01774 55 22 H 1S 0.00052 0.23012 0.00001 0.00000 0.03095 56 23 H 1S 0.00044 0.23109 0.00000 -0.00001 0.02120 11 12 13 14 15 O O O O O Eigenvalues -- -0.65774 -0.64636 -0.62453 -0.59962 -0.57202 1 1 C 1S -0.01425 0.02937 -0.03583 0.23070 0.01923 2 1PX -0.06884 0.07036 -0.19177 0.12894 0.05202 3 1PY 0.06250 -0.03259 0.19558 -0.13110 0.06953 4 1PZ 0.11715 -0.16562 0.15880 -0.10417 0.04296 5 2 C 1S -0.01425 0.02933 -0.03592 -0.23071 0.01935 6 1PX -0.06883 0.07034 -0.19173 -0.12886 0.05214 7 1PY -0.06259 0.03269 -0.19578 -0.13124 -0.06948 8 1PZ 0.11710 -0.16558 0.15869 0.10405 0.04275 9 3 H 1S -0.10089 0.11987 -0.21940 0.25447 -0.01390 10 4 H 1S -0.10088 0.11983 -0.21947 -0.25445 -0.01370 11 5 C 1S 0.02669 -0.01464 -0.05581 0.22116 0.00922 12 1PX 0.01839 -0.11321 -0.03101 -0.13857 -0.00557 13 1PY -0.12928 0.12155 -0.29053 0.17467 -0.02463 14 1PZ 0.03985 -0.06272 -0.01516 -0.00373 0.08073 15 6 H 1S -0.07859 0.08653 -0.20883 0.24498 -0.01440 16 7 C 1S 0.02668 -0.01468 -0.05586 -0.22117 0.00945 17 1PX 0.01836 -0.11312 -0.03106 0.13851 -0.00554 18 1PY 0.12925 -0.12155 0.29060 0.17469 0.02452 19 1PZ 0.03994 -0.06280 -0.01496 0.00384 0.08083 20 8 H 1S -0.07859 0.08651 -0.20889 -0.24497 -0.01426 21 9 C 1S -0.03708 -0.02635 -0.01676 -0.16836 -0.00848 22 1PX 0.01442 -0.23286 -0.02046 0.00302 0.01517 23 1PY -0.03128 0.06313 -0.14506 -0.06470 0.02056 24 1PZ -0.12961 0.02852 -0.14813 -0.17460 -0.08614 25 10 H 1S -0.07538 -0.08125 -0.11861 -0.17285 -0.03371 26 11 H 1S -0.05288 0.16719 -0.04686 -0.12668 -0.02182 27 12 C 1S -0.03706 -0.02630 -0.01674 0.16838 -0.00860 28 1PX 0.01442 -0.23282 -0.02051 -0.00301 0.01527 29 1PY 0.03136 -0.06325 0.14515 -0.06482 -0.02045 30 1PZ -0.12957 0.02851 -0.14802 0.17460 -0.08635 31 13 H 1S -0.05286 0.16721 -0.04683 0.12668 -0.02198 32 14 H 1S -0.07537 -0.08119 -0.11860 0.17289 -0.03384 33 15 C 1S -0.07134 0.01616 0.04092 0.03965 -0.02153 34 1PX -0.05309 0.09275 0.14227 0.10803 -0.25441 35 1PY -0.25482 0.06629 0.09475 0.02871 0.18049 36 1PZ 0.25131 0.13361 -0.03158 -0.05788 0.20297 37 16 H 1S -0.26671 0.00224 0.09420 0.08634 -0.07198 38 17 C 1S -0.07135 0.01615 0.04090 -0.03967 -0.02182 39 1PX -0.05316 0.09276 0.14231 -0.10804 -0.25463 40 1PY 0.25467 -0.06636 -0.09471 0.02863 -0.18047 41 1PZ 0.25146 0.13355 -0.03165 0.05798 0.20325 42 18 H 1S -0.26672 0.00227 0.09422 -0.08639 -0.07247 43 19 O 1S -0.14364 -0.00051 0.12566 -0.02638 -0.15325 44 1PX 0.11171 0.23585 0.02278 -0.12731 0.31757 45 1PY -0.27361 0.06620 0.21343 -0.04271 -0.00399 46 1PZ 0.09816 0.21843 0.10833 0.11781 -0.29397 47 20 O 1S -0.14364 -0.00049 0.12566 0.02633 -0.15315 48 1PX 0.11167 0.23592 0.02284 0.12730 0.31791 49 1PY 0.27360 -0.06627 -0.21349 -0.04257 0.00408 50 1PZ 0.09829 0.21836 0.10825 -0.11794 -0.29427 51 21 C 1S -0.09886 0.01920 0.03060 0.00001 0.14283 52 1PX 0.32124 0.22114 -0.05172 -0.00010 -0.31604 53 1PY 0.00007 -0.00004 -0.00007 0.15656 0.00015 54 1PZ -0.05321 0.41439 0.23576 -0.00005 0.15163 55 22 H 1S -0.23988 -0.20493 0.00451 0.00007 0.25926 56 23 H 1S -0.07024 0.30829 0.16747 -0.00007 0.15704 16 17 18 19 20 O O O O O Eigenvalues -- -0.57093 -0.55800 -0.52433 -0.50339 -0.50086 1 1 C 1S -0.05171 -0.00176 -0.00944 0.01734 0.01880 2 1PX -0.03373 0.00232 0.24117 -0.18618 -0.03746 3 1PY 0.02457 -0.11410 0.27998 0.02420 0.16941 4 1PZ 0.07523 0.12492 -0.07035 0.24723 0.07058 5 2 C 1S 0.05168 -0.00178 -0.00947 -0.01726 0.01887 6 1PX 0.03360 0.00227 0.24123 0.18611 -0.03821 7 1PY 0.02479 0.11402 -0.27988 0.02374 -0.16956 8 1PZ -0.07526 0.12496 -0.07050 -0.24690 0.07154 9 3 H 1S -0.08436 -0.01875 0.02544 -0.19968 -0.10349 10 4 H 1S 0.08437 -0.01875 0.02538 0.19928 -0.10436 11 5 C 1S -0.11595 -0.02140 0.01446 -0.08575 -0.00364 12 1PX -0.01804 0.20341 -0.15326 -0.15807 -0.00578 13 1PY -0.06129 0.01633 0.04513 0.38786 0.01072 14 1PZ -0.04912 -0.02939 0.35749 -0.06282 0.01697 15 6 H 1S -0.09273 -0.02006 0.03740 0.26624 0.01227 16 7 C 1S 0.11592 -0.02141 0.01451 0.08574 -0.00398 17 1PX 0.01808 0.20345 -0.15324 0.15788 -0.00650 18 1PY -0.06132 -0.01613 -0.04545 0.38783 -0.01234 19 1PZ 0.04887 -0.02935 0.35749 0.06322 0.01671 20 8 H 1S 0.09272 -0.02016 0.03743 -0.26620 0.01338 21 9 C 1S 0.07159 -0.02981 -0.00609 -0.03423 -0.00912 22 1PX -0.03922 0.37892 0.19580 -0.19738 -0.07077 23 1PY 0.02605 0.00866 0.26787 0.01284 0.07321 24 1PZ 0.10057 0.20928 -0.22512 0.13323 0.00851 25 10 H 1S 0.07034 0.26058 0.04166 -0.04031 -0.01843 26 11 H 1S 0.08449 -0.18900 -0.10308 0.14759 0.06197 27 12 C 1S -0.07157 -0.02976 -0.00611 0.03419 -0.00926 28 1PX 0.03918 0.37894 0.19591 0.19699 -0.07158 29 1PY 0.02623 -0.00868 -0.26766 0.01267 -0.07329 30 1PZ -0.10037 0.20930 -0.22532 -0.13322 0.00897 31 13 H 1S -0.08444 -0.18902 -0.10309 -0.14728 0.06258 32 14 H 1S -0.07029 0.26061 0.04161 0.04015 -0.01861 33 15 C 1S 0.19177 0.03204 0.03618 -0.03533 -0.06855 34 1PX 0.17361 -0.05646 0.03746 0.02200 -0.08318 35 1PY 0.11840 0.02012 -0.06588 -0.00264 0.37843 36 1PZ -0.25311 -0.04576 -0.06040 0.03231 -0.18568 37 16 H 1S 0.31463 0.03726 0.01936 -0.02110 0.23018 38 17 C 1S -0.19173 0.03207 0.03614 0.03506 -0.06872 39 1PX -0.17322 -0.05645 0.03744 -0.02231 -0.08305 40 1PY 0.11851 -0.02011 0.06594 -0.00418 -0.37831 41 1PZ 0.25289 -0.04576 -0.06032 -0.03314 -0.18575 42 18 H 1S -0.31453 0.03725 0.01930 0.02208 0.23004 43 19 O 1S -0.08258 -0.00333 0.04428 0.01757 -0.12846 44 1PX -0.27899 0.12116 -0.04549 0.06761 -0.01426 45 1PY -0.12355 0.01067 0.06036 0.07566 -0.29037 46 1PZ 0.16028 0.06690 0.07987 0.10095 -0.06336 47 20 O 1S 0.08282 -0.00333 0.04433 -0.01810 -0.12836 48 1PX 0.27855 0.12115 -0.04543 -0.06779 -0.01410 49 1PY -0.12345 -0.01064 -0.06051 0.07691 0.29003 50 1PZ -0.15990 0.06684 0.07981 -0.10113 -0.06287 51 21 C 1S -0.00011 0.04248 -0.00936 0.00011 0.06158 52 1PX 0.00017 0.16912 0.03558 0.00077 0.35327 53 1PY 0.33311 -0.00006 0.00004 -0.03273 0.00017 54 1PZ 0.00000 0.31627 0.06645 -0.00026 -0.10008 55 22 H 1S -0.00019 -0.16508 -0.04645 -0.00046 -0.20867 56 23 H 1S -0.00010 0.24267 0.03329 -0.00003 0.00031 21 22 23 24 25 O O O O O Eigenvalues -- -0.49231 -0.48979 -0.47427 -0.46324 -0.43305 1 1 C 1S -0.04983 0.01915 -0.03629 0.03283 -0.03489 2 1PX 0.14923 -0.00537 0.09584 0.12839 -0.11420 3 1PY -0.27626 -0.00582 -0.00175 -0.13897 0.00575 4 1PZ -0.14289 -0.02212 -0.01927 0.20979 0.11050 5 2 C 1S -0.04984 -0.01914 0.03626 0.03288 0.03489 6 1PX 0.14913 0.00542 -0.09598 0.12822 0.11425 7 1PY 0.27639 -0.00584 -0.00199 0.13888 0.00596 8 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0.01383 -0.04550 -0.09086 -0.03650 0.01147 35 1PY 0.02696 -0.27548 -0.34103 -0.06144 0.06121 36 1PZ -0.01911 0.18588 0.31118 0.03621 -0.03982 37 16 H 1S -0.05938 0.50106 0.49259 0.08495 -0.10778 38 17 C 1S 0.03056 -0.29942 0.11897 0.02609 0.05784 39 1PX 0.01383 -0.04565 0.09096 0.03654 0.01148 40 1PY -0.02693 0.27550 -0.34079 -0.06151 -0.06115 41 1PZ -0.01911 0.18602 -0.31134 -0.03630 -0.03985 42 18 H 1S -0.05935 0.50110 -0.49252 -0.08512 -0.10774 43 19 O 1S 0.00320 -0.00212 -0.02447 -0.00470 0.00109 44 1PX -0.01073 0.05549 -0.00730 0.00392 -0.01491 45 1PY -0.01181 0.04692 0.05374 0.01099 -0.01362 46 1PZ -0.01086 -0.06294 -0.02683 -0.00332 0.00598 47 20 O 1S 0.00320 -0.00213 0.02448 0.00470 0.00109 48 1PX -0.01073 0.05549 0.00731 -0.00395 -0.01490 49 1PY 0.01182 -0.04690 0.05374 0.01100 0.01361 50 1PZ -0.01086 -0.06296 0.02683 0.00335 0.00598 51 21 C 1S 0.04658 0.07708 0.00002 -0.00001 0.00082 52 1PX 0.00426 0.02597 -0.00002 -0.00001 -0.01177 53 1PY -0.00003 0.00000 0.05826 0.01134 -0.00001 54 1PZ 0.09257 -0.00553 0.00002 0.00001 0.02573 55 22 H 1S -0.00037 -0.02398 -0.00002 0.00000 -0.00367 56 23 H 1S -0.13169 -0.04750 -0.00001 0.00000 -0.03071 51 52 53 54 55 V V V V V Eigenvalues -- 0.22341 0.23073 0.23449 0.23711 0.23926 1 1 C 1S 0.04177 -0.20606 0.31076 -0.03025 -0.08631 2 1PX -0.00137 -0.08904 0.15962 0.15223 0.20064 3 1PY -0.09056 0.17995 0.10885 -0.02333 -0.25351 4 1PZ 0.01828 0.10970 -0.19186 -0.14809 -0.24530 5 2 C 1S -0.04179 -0.20559 -0.31093 0.03059 0.08693 6 1PX 0.00136 -0.08868 -0.15975 -0.15218 -0.20050 7 1PY -0.09056 -0.18003 0.10853 -0.02319 -0.25321 8 1PZ -0.01828 0.10920 0.19204 0.14792 0.24492 9 3 H 1S -0.06346 0.33037 -0.35424 -0.14236 -0.27521 10 4 H 1S 0.06354 0.32968 0.35455 0.14192 0.27445 11 5 C 1S 0.09357 0.18468 -0.18499 -0.09362 -0.00785 12 1PX 0.07723 0.02558 0.05274 -0.08345 -0.07899 13 1PY 0.05231 0.20413 -0.20857 0.04560 0.32545 14 1PZ -0.00139 -0.03738 -0.03995 0.08594 -0.03215 15 6 H 1S -0.10287 -0.30098 0.29233 0.01155 -0.25917 16 7 C 1S -0.09365 0.18450 0.18518 0.09371 0.00784 17 1PX -0.07724 0.02569 -0.05272 0.08319 0.07849 18 1PY 0.05230 -0.20397 -0.20882 0.04564 0.32549 19 1PZ 0.00143 -0.03766 0.03984 -0.08554 0.03301 20 8 H 1S 0.10294 -0.30078 -0.29264 -0.01166 0.25921 21 9 C 1S -0.07007 -0.17835 0.07943 -0.34731 0.20213 22 1PX -0.43287 0.02842 -0.05003 0.12581 0.04776 23 1PY -0.01649 -0.11687 0.09661 -0.06377 -0.05436 24 1PZ -0.14262 -0.10106 -0.01078 -0.21331 0.00575 25 10 H 1S 0.40620 0.17557 -0.04240 0.27884 -0.13816 26 11 H 1S -0.28214 0.19457 -0.11880 0.38021 -0.07770 27 12 C 1S 0.07012 -0.17836 -0.07985 0.34648 -0.20338 28 1PX 0.43290 0.02849 0.05009 -0.12567 -0.04750 29 1PY -0.01647 0.11688 0.09687 -0.06345 -0.05363 30 1PZ 0.14268 -0.10112 0.01068 0.21301 -0.00614 31 13 H 1S 0.28215 0.19466 0.11924 -0.37941 0.07889 32 14 H 1S -0.40627 0.17558 0.04275 -0.27821 0.13910 33 15 C 1S 0.00294 -0.01427 0.00688 -0.00476 0.00404 34 1PX 0.00101 -0.00288 0.01418 0.01213 -0.00097 35 1PY 0.00079 -0.01272 0.02185 0.00369 -0.01159 36 1PZ 0.00155 0.00163 -0.00438 -0.00307 0.00901 37 16 H 1S 0.00174 0.01985 -0.02893 -0.00347 0.00984 38 17 C 1S -0.00291 -0.01427 -0.00690 0.00474 -0.00408 39 1PX -0.00100 -0.00286 -0.01419 -0.01211 0.00100 40 1PY 0.00076 0.01270 0.02186 0.00370 -0.01156 41 1PZ -0.00157 0.00163 0.00439 0.00305 -0.00904 42 18 H 1S -0.00179 0.01982 0.02896 0.00349 -0.00982 43 19 O 1S 0.00009 0.00125 0.00094 0.00096 -0.00029 44 1PX 0.00271 0.00202 -0.00144 -0.00702 0.00113 45 1PY 0.00379 0.00068 -0.00270 -0.00713 0.00348 46 1PZ 0.00370 -0.00978 0.00164 -0.01182 0.00201 47 20 O 1S -0.00009 0.00125 -0.00093 -0.00095 0.00030 48 1PX -0.00272 0.00201 0.00144 0.00702 -0.00114 49 1PY 0.00380 -0.00066 -0.00269 -0.00712 0.00351 50 1PZ -0.00369 -0.00979 -0.00166 0.01178 -0.00207 51 21 C 1S -0.00001 0.02494 0.00002 0.00005 0.00005 52 1PX 0.00000 -0.00726 -0.00001 -0.00002 -0.00002 53 1PY 0.00716 0.00000 -0.00113 -0.01216 0.00394 54 1PZ -0.00001 0.02458 0.00002 0.00006 0.00007 55 22 H 1S 0.00000 -0.01281 -0.00001 -0.00003 -0.00003 56 23 H 1S 0.00002 -0.05196 -0.00005 -0.00013 -0.00014 56 V Eigenvalues -- 0.23991 1 1 C 1S -0.21756 2 1PX -0.02861 3 1PY 0.17099 4 1PZ 0.06928 5 2 C 1S -0.21724 6 1PX -0.02974 7 1PY -0.17190 8 1PZ 0.07053 9 3 H 1S 0.26426 10 4 H 1S 0.26570 11 5 C 1S 0.02688 12 1PX 0.12030 13 1PY 0.00322 14 1PZ -0.17841 15 6 H 1S -0.01505 16 7 C 1S 0.02732 17 1PX 0.12081 18 1PY -0.00191 19 1PZ -0.17854 20 8 H 1S -0.01438 21 9 C 1S 0.31625 22 1PX -0.06453 23 1PY 0.18782 24 1PZ 0.08933 25 10 H 1S -0.23664 26 11 H 1S -0.30334 27 12 C 1S 0.31625 28 1PX -0.06494 29 1PY -0.18820 30 1PZ 0.08963 31 13 H 1S -0.30385 32 14 H 1S -0.23671 33 15 C 1S 0.00727 34 1PX -0.00836 35 1PY 0.00429 36 1PZ 0.00743 37 16 H 1S -0.00402 38 17 C 1S 0.00727 39 1PX -0.00839 40 1PY -0.00433 41 1PZ 0.00739 42 18 H 1S -0.00404 43 19 O 1S -0.00268 44 1PX 0.00288 45 1PY 0.00666 46 1PZ 0.01517 47 20 O 1S -0.00268 48 1PX 0.00290 49 1PY -0.00667 50 1PZ 0.01519 51 21 C 1S -0.02693 52 1PX 0.01302 53 1PY 0.00000 54 1PZ -0.03738 55 22 H 1S 0.01444 56 23 H 1S 0.07139 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10310 2 1PX 0.04832 1.02338 3 1PY -0.03873 -0.02676 1.00409 4 1PZ -0.03299 0.00958 0.01638 1.07076 5 2 C 1S 0.28542 0.02242 0.48680 0.02341 1.10313 6 1PX 0.02254 0.37310 0.02450 0.25355 0.04832 7 1PY -0.48680 -0.02436 -0.64927 -0.00755 0.03879 8 1PZ 0.02309 0.25356 0.00703 0.33106 -0.03295 9 3 H 1S 0.57340 0.42925 -0.39949 -0.53937 -0.01553 10 4 H 1S -0.01553 -0.00487 -0.01929 -0.00405 0.57343 11 5 C 1S 0.00142 0.00025 -0.00289 -0.00484 0.29511 12 1PX -0.00388 -0.00792 -0.02124 -0.03309 0.34403 13 1PY 0.00607 0.01198 0.00812 -0.01240 -0.23375 14 1PZ -0.00256 -0.01447 0.00675 -0.01367 -0.26493 15 6 H 1S 0.04534 0.00314 0.06534 0.00573 -0.01938 16 7 C 1S 0.29515 -0.37186 -0.22010 0.25787 0.00143 17 1PX 0.34391 0.13110 -0.30453 0.62476 -0.00388 18 1PY 0.23408 -0.33911 -0.04056 0.10238 -0.00607 19 1PZ -0.26483 0.51625 0.16716 0.09008 -0.00257 20 8 H 1S -0.01937 0.02773 0.00939 -0.00571 0.04535 21 9 C 1S -0.02067 0.00077 -0.00943 -0.01630 -0.00117 22 1PX -0.00382 -0.01311 -0.00174 -0.01038 -0.01311 23 1PY 0.01016 -0.04405 -0.00830 -0.01894 0.00122 24 1PZ 0.01844 0.02924 0.01934 0.03143 0.00671 25 10 H 1S 0.00465 0.00351 0.00170 0.00866 0.00194 26 11 H 1S 0.00509 -0.00065 0.00214 0.00025 0.03663 27 12 C 1S -0.00116 0.00311 -0.00234 -0.01369 -0.02067 28 1PX -0.01311 -0.01252 0.01635 -0.02974 -0.00382 29 1PY -0.00124 -0.00311 0.00458 0.01468 -0.01017 30 1PZ 0.00670 -0.05210 -0.00438 -0.00757 0.01843 31 13 H 1S 0.03663 -0.00485 -0.02870 0.05463 0.00509 32 14 H 1S 0.00195 -0.06646 0.00548 -0.05365 0.00465 33 15 C 1S -0.00698 0.05387 -0.00763 0.04422 -0.00879 34 1PX -0.01119 0.15562 -0.01675 0.12981 0.00209 35 1PY -0.00157 0.03152 -0.00528 0.02760 -0.00666 36 1PZ -0.01046 0.14874 -0.01992 0.12494 -0.00464 37 16 H 1S 0.00089 -0.01571 0.00222 -0.01508 0.00218 38 17 C 1S -0.00878 0.01218 0.00134 0.00841 -0.00697 39 1PX 0.00209 -0.01335 -0.00047 -0.01361 -0.01119 40 1PY 0.00666 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H 0.137797 11 H 0.142546 12 C -0.258236 13 H 0.142554 14 H 0.137793 15 C 0.006901 16 H 0.176748 17 C 0.006880 18 H 0.176761 19 O -0.425857 20 O -0.425815 21 C 0.208687 22 H 0.128139 23 H 0.123794 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.059210 2 C -0.059283 5 C 0.049080 7 C 0.048988 9 C 0.022076 12 C 0.022110 15 C 0.183650 17 C 0.183641 19 O -0.425857 20 O -0.425815 21 C 0.460620 APT charges: 1 1 C -0.239690 2 C -0.239958 3 H 0.168950 4 H 0.168980 5 C -0.040445 6 H 0.120390 7 C -0.040611 8 H 0.120362 9 C -0.258933 10 H 0.131500 11 H 0.127622 12 C -0.258910 13 H 0.127626 14 H 0.131503 15 C 0.173665 16 H 0.143004 17 C 0.173920 18 H 0.142961 19 O -0.611791 20 O -0.611970 21 C 0.403159 22 H 0.102883 23 H 0.065686 Sum of APT charges = -0.00010 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.070741 2 C -0.070978 5 C 0.079944 7 C 0.079751 9 C 0.000189 12 C 0.000219 15 C 0.316669 17 C 0.316880 19 O -0.611791 20 O -0.611970 21 C 0.571728 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0685 Y= -0.0003 Z= 0.2341 Tot= 0.2439 N-N= 3.833633672583D+02 E-N=-6.904606820622D+02 KE=-3.754904970955D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.169893 -1.024685 2 O -1.083893 -1.115502 3 O -1.061950 -0.869011 4 O -0.971853 -0.974420 5 O -0.947499 -0.964121 6 O -0.943821 -0.982716 7 O -0.870947 -0.804200 8 O -0.805737 -0.745572 9 O -0.783584 -0.807168 10 O -0.764680 -0.793703 11 O -0.657740 -0.622418 12 O -0.646359 -0.619378 13 O -0.624525 -0.617287 14 O -0.599617 -0.643693 15 O -0.572015 -0.472082 16 O -0.570929 -0.540385 17 O -0.558003 -0.580335 18 O -0.524326 -0.499596 19 O -0.503390 -0.527376 20 O -0.500864 -0.465141 21 O -0.492307 -0.516482 22 O -0.489789 -0.350398 23 O -0.474269 -0.404871 24 O -0.463238 -0.468010 25 O -0.433052 -0.424585 26 O -0.424098 -0.433298 27 O -0.422741 -0.444421 28 O -0.392721 -0.386272 29 O -0.308195 -0.376314 30 O -0.301898 -0.301082 31 V 0.011606 -0.282771 32 V 0.014579 -0.299761 33 V 0.058983 -0.187662 34 V 0.079001 -0.152302 35 V 0.086246 -0.259061 36 V 0.109592 -0.133740 37 V 0.150534 -0.219136 38 V 0.153203 -0.229133 39 V 0.158996 -0.146436 40 V 0.166135 -0.166983 41 V 0.177836 -0.273426 42 V 0.179297 -0.222144 43 V 0.184525 -0.186229 44 V 0.185228 -0.246040 45 V 0.194144 -0.229560 46 V 0.202630 -0.265663 47 V 0.207600 -0.260452 48 V 0.208744 -0.242824 49 V 0.213933 -0.269471 50 V 0.217962 -0.266523 51 V 0.223412 -0.252213 52 V 0.230726 -0.264175 53 V 0.234488 -0.249914 54 V 0.237115 -0.260403 55 V 0.239256 -0.215184 56 V 0.239907 -0.249477 Total kinetic energy from orbitals=-3.754904970955D+01 Exact polarizability: 100.990 0.006 86.916 -7.313 0.005 62.029 Approx polarizability: 81.499 0.007 83.843 -10.177 0.008 46.268 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 --- -958.9687 -3.4682 -2.3725 -0.6707 -0.0081 0.8769 Low frequencies --- 2.9870 90.7524 111.9447 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 15.9810059 7.8630014 13.0192535 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 -- -958.9687 90.7524 111.9446 Red. masses -- 6.6456 4.4313 5.2234 Frc consts -- 3.6007 0.0215 0.0386 IR Inten -- 15.7869 0.2218 0.7023 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.11 0.05 -0.08 -0.07 0.02 -0.09 0.06 -0.09 2 6 -0.04 0.11 0.05 0.08 -0.07 -0.02 0.09 0.06 0.09 3 1 -0.15 0.05 -0.16 -0.13 -0.17 0.05 -0.15 0.07 -0.14 4 1 -0.15 -0.05 -0.16 0.13 -0.17 -0.05 0.15 0.07 0.14 5 6 0.31 0.07 0.12 0.20 0.07 -0.01 0.23 0.09 0.19 6 1 0.01 0.02 0.02 0.29 0.07 -0.07 0.23 0.09 0.21 7 6 0.31 -0.07 0.12 -0.20 0.07 0.01 -0.23 0.09 -0.19 8 1 0.01 -0.02 0.02 -0.29 0.07 0.07 -0.23 0.09 -0.21 9 6 -0.01 0.00 -0.02 0.08 0.15 -0.02 0.00 -0.01 0.06 10 1 -0.04 -0.02 0.04 0.07 0.10 0.01 -0.15 -0.07 0.23 11 1 -0.01 0.01 -0.07 0.10 0.26 -0.08 -0.06 -0.03 -0.09 12 6 -0.01 0.00 -0.02 -0.08 0.15 0.02 0.00 -0.01 -0.06 13 1 -0.01 -0.01 -0.07 -0.10 0.26 0.08 0.06 -0.03 0.09 14 1 -0.04 0.02 0.04 -0.07 0.10 -0.01 0.15 -0.07 -0.23 15 6 -0.26 -0.14 -0.19 -0.05 0.04 0.06 -0.05 -0.11 -0.10 16 1 0.30 0.13 0.28 -0.03 0.16 0.18 0.21 -0.12 0.01 17 6 -0.26 0.14 -0.19 0.05 0.04 -0.06 0.05 -0.11 0.10 18 1 0.30 -0.13 0.28 0.03 0.16 -0.18 -0.21 -0.12 -0.01 19 8 0.00 0.01 0.01 -0.01 -0.09 0.17 -0.03 -0.03 -0.18 20 8 0.00 -0.01 0.01 0.01 -0.09 -0.17 0.03 -0.03 0.18 21 6 -0.02 0.00 0.01 0.00 -0.18 0.00 0.00 0.02 0.00 22 1 -0.02 0.00 0.01 0.00 -0.13 0.00 0.00 -0.05 0.00 23 1 -0.01 0.00 0.01 0.00 -0.32 0.00 0.00 0.20 0.00 4 5 6 A A A Frequencies -- 166.4538 207.8405 214.4834 Red. masses -- 2.4617 4.3839 1.9845 Frc consts -- 0.0402 0.1116 0.0538 IR Inten -- 8.9354 9.8866 0.0539 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.04 -0.07 0.00 -0.03 0.03 0.06 0.02 2 6 0.01 0.00 -0.04 -0.07 0.00 -0.03 -0.03 0.06 -0.02 3 1 -0.02 0.00 -0.06 -0.17 0.00 -0.11 0.08 0.07 0.06 4 1 -0.02 0.00 -0.06 -0.17 0.00 -0.11 -0.08 0.07 -0.06 5 6 0.04 0.00 0.00 0.01 0.00 0.08 -0.01 0.03 0.01 6 1 0.05 0.00 0.01 -0.01 0.00 0.10 -0.10 0.02 0.01 7 6 0.04 0.00 0.00 0.01 0.00 0.08 0.01 0.03 -0.01 8 1 0.05 0.00 0.01 -0.01 0.00 0.10 0.10 0.02 -0.01 9 6 0.08 0.00 0.01 0.20 0.00 0.13 0.15 0.01 0.05 10 1 0.08 0.01 0.00 0.32 0.00 0.03 0.41 -0.19 -0.09 11 1 0.07 -0.02 0.02 0.24 -0.01 0.27 0.30 0.17 0.29 12 6 0.08 0.00 0.01 0.20 0.00 0.13 -0.15 0.01 -0.05 13 1 0.07 0.02 0.02 0.24 0.01 0.27 -0.30 0.17 -0.29 14 1 0.08 -0.01 0.00 0.32 0.00 0.03 -0.41 -0.19 0.09 15 6 0.00 0.00 0.07 0.02 0.00 0.04 0.02 -0.08 -0.01 16 1 0.01 0.00 0.07 0.09 -0.01 0.05 0.04 -0.11 -0.03 17 6 0.00 0.00 0.07 0.02 0.00 0.04 -0.02 -0.08 0.01 18 1 0.01 0.00 0.07 0.09 0.01 0.05 -0.04 -0.11 0.03 19 8 -0.01 0.00 0.07 -0.15 -0.01 -0.19 0.06 -0.02 0.00 20 8 -0.01 0.00 0.07 -0.15 0.01 -0.19 -0.06 -0.02 0.00 21 6 -0.22 0.00 -0.20 -0.01 0.00 -0.01 0.00 0.01 0.00 22 1 -0.09 0.00 -0.61 -0.09 0.00 0.25 0.00 0.06 0.00 23 1 -0.65 0.00 -0.15 0.27 0.00 -0.05 0.00 0.01 0.00 7 8 9 A A A Frequencies -- 226.7853 258.3815 357.7980 Red. masses -- 4.7418 4.7864 2.7923 Frc consts -- 0.1437 0.1883 0.2106 IR Inten -- 0.4110 0.8408 1.8023 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.07 -0.03 0.24 0.00 0.07 0.06 0.00 0.13 2 6 0.01 0.07 0.03 0.24 0.00 0.07 0.06 0.00 0.13 3 1 -0.04 0.09 -0.07 0.40 -0.01 0.21 0.18 0.00 0.23 4 1 0.04 0.09 0.07 0.40 0.01 0.21 0.18 0.00 0.23 5 6 -0.01 0.04 0.02 0.09 -0.01 -0.09 -0.11 -0.02 -0.05 6 1 -0.04 0.04 0.00 0.11 -0.01 -0.12 -0.26 -0.05 -0.14 7 6 0.01 0.04 -0.02 0.09 0.01 -0.09 -0.11 0.02 -0.05 8 1 0.04 0.04 0.00 0.11 0.01 -0.12 -0.26 0.05 -0.14 9 6 -0.12 0.04 -0.02 -0.01 0.00 -0.11 0.11 0.00 0.02 10 1 -0.31 0.18 0.09 -0.06 0.00 -0.06 0.30 -0.01 -0.15 11 1 -0.22 -0.09 -0.19 -0.02 0.01 -0.17 0.19 0.00 0.24 12 6 0.12 0.04 0.02 -0.01 0.00 -0.11 0.11 0.00 0.02 13 1 0.22 -0.09 0.19 -0.02 -0.01 -0.17 0.19 0.00 0.24 14 1 0.31 0.18 -0.09 -0.06 0.00 -0.06 0.30 0.01 -0.15 15 6 0.07 -0.16 -0.01 -0.05 0.00 0.12 -0.11 -0.01 -0.13 16 1 0.11 -0.22 -0.06 -0.02 0.00 0.13 -0.13 0.00 -0.13 17 6 -0.07 -0.16 0.01 -0.05 0.00 0.12 -0.11 0.01 -0.13 18 1 -0.11 -0.22 0.06 -0.02 0.00 0.13 -0.13 0.00 -0.13 19 8 0.25 -0.02 0.13 -0.19 -0.01 -0.04 0.02 0.01 0.03 20 8 -0.25 -0.02 -0.13 -0.19 0.01 -0.04 0.02 -0.01 0.03 21 6 0.00 0.06 0.00 -0.10 0.00 0.09 -0.01 0.00 -0.02 22 1 0.00 0.31 0.00 -0.16 0.00 0.28 0.01 0.00 -0.09 23 1 0.00 -0.08 0.00 0.09 0.00 0.07 -0.08 0.00 -0.01 10 11 12 A A A Frequencies -- 452.5154 517.8430 558.1712 Red. masses -- 2.6276 4.4194 4.9169 Frc consts -- 0.3170 0.6982 0.9026 IR Inten -- 1.7747 0.6685 0.0530 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 0.15 0.16 -0.13 -0.04 -0.03 0.11 0.15 2 6 -0.14 0.00 -0.15 -0.16 -0.13 0.04 0.03 0.11 -0.15 3 1 0.42 -0.06 0.43 0.37 -0.06 0.10 0.07 0.00 0.30 4 1 -0.42 -0.06 -0.43 -0.37 -0.06 -0.10 -0.07 0.00 -0.30 5 6 0.08 0.02 0.04 -0.04 -0.03 0.13 0.08 0.05 -0.05 6 1 0.03 0.01 0.07 0.09 -0.01 0.01 0.11 0.07 0.11 7 6 -0.08 0.02 -0.04 0.04 -0.03 -0.13 -0.08 0.05 0.05 8 1 -0.03 0.01 -0.07 -0.09 -0.01 -0.01 -0.11 0.07 -0.11 9 6 0.00 -0.05 -0.01 -0.05 0.17 0.17 0.02 -0.09 -0.09 10 1 -0.12 -0.05 0.10 -0.10 0.14 0.23 -0.10 -0.05 -0.01 11 1 -0.06 -0.08 -0.13 -0.06 0.12 0.17 -0.04 -0.10 -0.24 12 6 0.00 -0.05 0.01 0.04 0.17 -0.17 -0.02 -0.09 0.09 13 1 0.06 -0.08 0.13 0.06 0.12 -0.17 0.04 -0.10 0.24 14 1 0.12 -0.05 -0.10 0.10 0.14 -0.23 0.10 -0.05 0.01 15 6 -0.10 0.01 -0.08 0.12 -0.01 0.13 0.23 0.00 0.22 16 1 -0.04 0.02 -0.03 0.16 0.03 0.16 0.25 0.05 0.24 17 6 0.10 0.01 0.08 -0.12 -0.01 -0.13 -0.23 0.00 -0.22 18 1 0.04 0.02 0.03 -0.16 0.03 -0.16 -0.25 0.05 -0.24 19 8 0.02 0.02 0.03 -0.01 -0.01 -0.04 -0.02 -0.04 -0.08 20 8 -0.02 0.02 -0.03 0.01 -0.01 0.04 0.02 -0.04 0.08 21 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 1 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.02 0.00 23 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 571.8257 696.3154 770.5365 Red. masses -- 5.9356 6.8909 5.6686 Frc consts -- 1.1435 1.9685 1.9829 IR Inten -- 1.9441 0.6831 4.7926 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.02 0.16 0.01 0.00 -0.01 0.06 -0.04 -0.03 2 6 -0.15 0.02 0.16 0.01 0.00 -0.01 -0.06 -0.04 0.03 3 1 0.00 0.19 0.11 0.01 -0.01 0.00 0.00 -0.03 -0.08 4 1 0.00 -0.19 0.10 0.01 0.01 0.00 0.00 -0.03 0.08 5 6 -0.03 0.35 -0.03 0.00 -0.02 -0.01 -0.04 0.07 -0.02 6 1 0.02 0.33 -0.04 -0.05 -0.03 -0.04 0.31 0.13 0.18 7 6 -0.03 -0.35 -0.03 0.00 0.02 -0.01 0.04 0.07 0.02 8 1 0.02 -0.33 -0.04 -0.05 0.03 -0.04 -0.31 0.13 -0.18 9 6 0.05 0.04 -0.19 -0.02 0.00 -0.01 -0.01 -0.02 -0.03 10 1 0.16 -0.12 -0.20 0.03 -0.03 -0.03 0.09 -0.04 -0.11 11 1 0.09 -0.05 0.02 0.02 0.05 0.04 0.02 -0.03 0.08 12 6 0.05 -0.04 -0.19 -0.02 0.00 -0.01 0.01 -0.02 0.03 13 1 0.09 0.05 0.02 0.02 -0.05 0.04 -0.02 -0.03 -0.07 14 1 0.16 0.12 -0.20 0.03 0.03 -0.03 -0.09 -0.04 0.11 15 6 0.07 0.00 0.09 -0.14 0.02 0.14 0.12 0.25 -0.17 16 1 0.11 -0.03 0.08 0.17 -0.31 -0.08 0.14 0.27 -0.15 17 6 0.07 0.00 0.09 -0.14 -0.02 0.14 -0.12 0.25 0.17 18 1 0.11 0.03 0.08 0.17 0.31 -0.08 -0.14 0.27 0.15 19 8 0.01 0.00 -0.01 -0.01 0.37 0.00 0.16 -0.15 -0.10 20 8 0.01 -0.01 -0.01 -0.01 -0.37 0.00 -0.16 -0.15 0.10 21 6 0.01 0.00 -0.01 0.22 0.00 -0.18 0.00 -0.17 0.00 22 1 0.02 0.00 -0.01 0.24 0.00 -0.19 0.00 0.13 0.00 23 1 0.02 0.00 -0.01 0.36 0.00 -0.21 0.00 0.09 0.00 16 17 18 A A A Frequencies -- 772.0584 792.4225 829.4286 Red. masses -- 1.2637 1.1543 2.3440 Frc consts -- 0.4438 0.4270 0.9501 IR Inten -- 8.7697 63.8894 11.0592 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 -0.03 0.01 -0.05 0.10 -0.07 -0.06 2 6 -0.01 -0.01 0.01 -0.03 -0.01 -0.05 -0.10 -0.07 0.06 3 1 0.07 0.01 0.07 0.33 -0.05 0.30 -0.02 -0.03 -0.16 4 1 0.07 -0.01 0.07 0.33 0.05 0.30 0.02 -0.03 0.16 5 6 0.00 0.04 0.01 0.02 0.02 0.02 -0.03 0.12 -0.02 6 1 0.06 0.05 0.04 0.39 0.09 0.24 0.30 0.17 0.13 7 6 0.00 -0.04 0.01 0.02 -0.02 0.02 0.03 0.12 0.02 8 1 0.06 -0.05 0.04 0.39 -0.09 0.24 -0.30 0.17 -0.13 9 6 0.09 0.00 0.02 -0.02 -0.01 0.01 -0.03 -0.04 -0.10 10 1 -0.30 0.25 0.23 0.11 -0.09 -0.06 0.16 -0.05 -0.24 11 1 -0.15 -0.24 -0.31 0.06 0.09 0.12 0.04 -0.05 0.09 12 6 0.09 0.00 0.02 -0.02 0.01 0.01 0.03 -0.04 0.10 13 1 -0.15 0.24 -0.31 0.06 -0.09 0.12 -0.04 -0.05 -0.09 14 1 -0.30 -0.25 0.22 0.11 0.09 -0.06 -0.16 -0.05 0.24 15 6 -0.02 0.02 -0.03 -0.02 0.02 -0.03 -0.07 -0.07 0.05 16 1 -0.22 -0.08 -0.20 -0.11 -0.01 -0.08 0.25 0.10 0.32 17 6 -0.02 -0.02 -0.03 -0.02 -0.02 -0.03 0.07 -0.07 -0.05 18 1 -0.22 0.08 -0.20 -0.11 0.01 -0.08 -0.25 0.10 -0.32 19 8 -0.01 0.02 0.01 0.00 0.00 0.00 -0.01 0.02 0.01 20 8 -0.01 -0.02 0.01 0.00 0.00 0.00 0.01 0.02 -0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 22 1 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.05 0.00 23 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 19 20 21 A A A Frequencies -- 858.8887 860.6479 933.2880 Red. masses -- 1.3224 1.1744 1.7245 Frc consts -- 0.5747 0.5125 0.8850 IR Inten -- 20.4833 19.4885 3.0771 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.02 -0.05 -0.01 -0.03 0.01 0.04 0.12 2 6 -0.04 -0.03 0.02 -0.05 0.01 -0.03 -0.01 0.04 -0.12 3 1 -0.01 -0.04 -0.04 0.28 -0.06 0.28 -0.31 0.08 -0.18 4 1 0.02 -0.04 0.05 0.28 0.06 0.28 0.31 0.08 0.18 5 6 0.01 0.07 0.01 -0.03 -0.03 -0.02 -0.01 -0.08 -0.01 6 1 0.19 0.10 0.09 -0.16 -0.05 -0.03 0.43 0.02 0.30 7 6 -0.01 0.07 -0.01 -0.03 0.02 -0.01 0.01 -0.08 0.01 8 1 -0.20 0.10 -0.09 -0.16 0.04 -0.03 -0.43 0.02 -0.30 9 6 0.00 -0.02 -0.01 0.03 -0.01 0.00 -0.06 0.03 0.05 10 1 0.00 -0.06 0.01 -0.08 0.13 0.02 0.07 0.04 -0.07 11 1 0.00 -0.04 -0.01 -0.05 -0.12 -0.09 0.01 0.06 0.20 12 6 0.00 -0.02 0.01 0.03 0.01 0.00 0.06 0.03 -0.04 13 1 0.00 -0.03 0.00 -0.05 0.12 -0.09 -0.01 0.06 -0.20 14 1 -0.01 -0.06 -0.01 -0.08 -0.13 0.02 -0.07 0.04 0.07 15 6 0.06 -0.01 0.02 0.00 -0.02 0.01 -0.02 -0.02 -0.01 16 1 -0.41 -0.27 -0.40 0.37 0.17 0.33 -0.05 0.01 0.01 17 6 -0.06 -0.01 -0.02 0.00 0.02 0.01 0.02 -0.02 0.01 18 1 0.42 -0.28 0.41 0.35 -0.16 0.31 0.05 0.01 -0.01 19 8 -0.03 0.01 0.02 0.01 0.00 0.00 0.00 -0.01 0.00 20 8 0.03 0.01 -0.02 0.01 0.00 0.00 0.00 -0.01 0.00 21 6 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.03 0.00 22 1 0.00 -0.08 0.00 0.01 0.00 0.00 0.00 0.03 0.00 23 1 0.00 -0.04 0.00 0.02 0.00 0.00 0.00 0.02 0.00 22 23 24 A A A Frequencies -- 945.8630 957.8797 978.2486 Red. masses -- 1.4046 1.4636 2.1232 Frc consts -- 0.7404 0.7912 1.1971 IR Inten -- 0.1630 1.4314 45.9823 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.06 -0.10 0.03 -0.07 -0.01 0.00 -0.01 2 6 0.02 -0.01 0.06 0.10 0.03 0.07 0.01 0.00 0.01 3 1 -0.25 0.01 -0.16 0.40 -0.01 0.38 0.03 -0.02 0.04 4 1 -0.25 -0.01 -0.16 -0.40 -0.01 -0.38 -0.03 -0.02 -0.04 5 6 -0.06 -0.05 -0.01 -0.01 -0.04 0.00 0.00 0.01 0.00 6 1 0.41 0.05 0.32 0.26 0.02 0.14 -0.05 0.00 -0.05 7 6 -0.06 0.05 -0.01 0.01 -0.04 0.00 0.00 0.01 0.00 8 1 0.41 -0.05 0.32 -0.26 0.02 -0.14 0.05 0.00 0.05 9 6 0.03 -0.05 -0.05 -0.06 0.01 -0.02 0.00 0.00 0.01 10 1 -0.01 0.08 -0.08 0.13 0.03 -0.18 -0.03 -0.02 0.03 11 1 -0.02 -0.15 -0.05 0.03 0.04 0.18 0.00 -0.02 0.00 12 6 0.03 0.05 -0.05 0.06 0.01 0.02 0.00 0.00 -0.01 13 1 -0.02 0.15 -0.05 -0.03 0.04 -0.18 0.00 -0.02 0.00 14 1 -0.01 -0.08 -0.08 -0.13 0.03 0.18 0.03 -0.02 -0.03 15 6 -0.01 0.01 -0.02 0.00 -0.01 -0.01 -0.03 0.01 0.03 16 1 0.13 0.18 0.19 -0.02 -0.03 -0.03 -0.43 0.29 0.14 17 6 -0.01 -0.01 -0.02 0.00 -0.01 0.01 0.03 0.01 -0.03 18 1 0.13 -0.18 0.19 0.02 -0.03 0.03 0.43 0.29 -0.14 19 8 -0.01 0.01 0.01 -0.01 0.00 0.01 -0.01 -0.13 -0.01 20 8 -0.01 -0.01 0.01 0.01 0.00 -0.01 0.01 -0.13 0.01 21 6 0.02 0.00 -0.01 0.00 0.01 0.00 0.00 0.23 0.00 22 1 0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 0.56 0.00 23 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.07 0.00 25 26 27 A A A Frequencies -- 986.9226 1000.9943 1008.2570 Red. masses -- 1.4889 2.3662 1.6368 Frc consts -- 0.8544 1.3969 0.9804 IR Inten -- 1.2119 10.6423 2.0282 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 0.02 -0.01 0.02 0.02 -0.05 2 6 0.00 0.00 0.00 0.04 -0.02 -0.01 -0.02 0.02 0.05 3 1 0.00 0.00 0.00 -0.01 0.13 -0.14 0.15 0.20 -0.07 4 1 0.00 0.00 0.00 -0.01 -0.13 -0.14 -0.15 0.20 0.07 5 6 0.00 0.00 0.00 -0.02 0.07 -0.09 -0.06 -0.07 -0.01 6 1 0.00 0.00 0.01 0.33 0.11 -0.25 0.28 0.02 0.25 7 6 0.00 0.00 0.00 -0.02 -0.07 -0.09 0.06 -0.07 0.01 8 1 0.00 0.00 0.01 0.33 -0.11 -0.25 -0.28 0.02 -0.25 9 6 0.00 0.00 0.00 -0.03 0.16 0.13 0.13 0.01 -0.04 10 1 0.01 -0.01 -0.01 -0.04 0.24 0.05 -0.15 0.12 0.14 11 1 0.00 -0.01 0.00 -0.03 0.13 0.09 0.01 0.13 -0.43 12 6 0.00 0.00 0.00 -0.03 -0.16 0.13 -0.13 0.01 0.04 13 1 0.00 0.01 0.00 -0.03 -0.13 0.09 -0.01 0.13 0.43 14 1 0.01 0.01 -0.01 -0.04 -0.24 0.05 0.15 0.12 -0.14 15 6 0.01 0.00 0.00 -0.01 0.01 -0.03 -0.01 -0.01 0.00 16 1 -0.01 0.01 0.00 0.09 0.26 0.24 -0.01 0.02 0.02 17 6 0.01 0.00 0.00 -0.01 -0.01 -0.03 0.01 -0.01 0.00 18 1 -0.01 -0.01 0.00 0.09 -0.26 0.24 0.01 0.02 -0.02 19 8 0.03 0.00 0.04 -0.01 0.01 0.02 0.00 0.00 0.00 20 8 0.03 0.00 0.04 -0.01 -0.01 0.02 0.00 0.00 0.00 21 6 -0.13 0.00 -0.14 0.03 0.00 -0.03 0.00 0.01 0.00 22 1 -0.32 0.00 0.62 0.02 0.00 0.00 0.00 0.01 0.00 23 1 0.66 0.00 -0.18 0.06 0.00 -0.03 0.00 0.01 0.00 28 29 30 A A A Frequencies -- 1029.7509 1045.1198 1052.9712 Red. masses -- 1.0698 1.8262 2.1234 Frc consts -- 0.6684 1.1752 1.3871 IR Inten -- 0.3688 41.2201 14.0603 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 0.06 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 3 1 0.00 -0.02 0.01 -0.02 0.02 -0.03 0.08 0.30 -0.21 4 1 0.00 -0.02 -0.01 -0.02 -0.02 -0.03 -0.08 0.30 0.21 5 6 0.00 0.01 -0.01 -0.02 0.00 -0.03 0.08 -0.08 0.11 6 1 0.01 0.01 -0.01 0.16 0.03 0.01 -0.23 -0.12 -0.05 7 6 0.00 0.01 0.01 -0.02 0.00 -0.03 -0.08 -0.08 -0.11 8 1 -0.01 0.01 0.01 0.16 -0.03 0.01 0.23 -0.12 0.05 9 6 0.00 0.00 0.01 0.00 0.02 0.02 -0.04 0.01 -0.13 10 1 -0.01 0.00 0.02 0.01 0.14 -0.06 0.18 0.13 -0.32 11 1 -0.01 -0.02 0.00 -0.02 -0.03 0.03 0.08 0.26 -0.04 12 6 0.00 0.00 -0.01 0.00 -0.02 0.02 0.04 0.01 0.13 13 1 0.01 -0.02 0.00 -0.02 0.03 0.03 -0.08 0.26 0.04 14 1 0.01 0.00 -0.02 0.01 -0.14 -0.06 -0.18 0.13 0.32 15 6 -0.01 0.00 0.02 0.00 -0.03 -0.01 0.05 0.02 -0.01 16 1 -0.07 0.06 0.05 0.41 -0.40 -0.22 -0.05 -0.01 -0.06 17 6 0.01 0.00 -0.02 0.00 0.03 -0.01 -0.05 0.01 0.01 18 1 0.07 0.06 -0.05 0.41 0.40 -0.21 0.05 -0.01 0.06 19 8 0.02 -0.02 0.02 0.06 0.05 -0.04 -0.02 -0.02 0.02 20 8 -0.02 -0.02 -0.02 0.06 -0.05 -0.04 0.02 -0.02 -0.02 21 6 0.00 0.03 0.00 -0.17 0.00 0.14 0.00 0.04 0.00 22 1 0.00 -0.62 0.00 -0.14 0.00 0.13 0.00 -0.09 0.00 23 1 0.00 0.77 0.00 -0.16 0.00 0.11 0.00 0.05 0.00 31 32 33 A A A Frequencies -- 1068.6502 1086.3505 1108.8488 Red. masses -- 4.2532 3.3631 1.4943 Frc consts -- 2.8618 2.3385 1.0825 IR Inten -- 1.8364 30.9685 2.3779 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.01 0.01 -0.01 0.06 -0.06 -0.04 2 6 0.00 0.01 0.00 0.01 -0.01 -0.01 0.06 0.06 -0.04 3 1 0.03 0.08 -0.03 0.01 -0.01 0.00 0.04 -0.01 -0.09 4 1 -0.03 0.08 0.03 0.01 0.01 0.00 0.04 0.01 -0.09 5 6 0.02 -0.03 0.02 0.00 0.03 0.03 0.01 0.07 -0.02 6 1 -0.04 -0.04 -0.04 -0.16 0.00 0.02 -0.22 0.05 0.27 7 6 -0.02 -0.03 -0.02 0.00 -0.03 0.03 0.01 -0.07 -0.02 8 1 0.04 -0.04 0.04 -0.16 0.00 0.02 -0.22 -0.05 0.27 9 6 -0.02 0.00 -0.03 0.01 -0.01 -0.01 -0.05 -0.05 0.04 10 1 0.04 0.03 -0.08 -0.02 -0.31 0.18 0.03 0.28 -0.19 11 1 0.02 0.06 0.01 0.04 0.16 -0.11 -0.07 -0.35 0.31 12 6 0.02 0.00 0.03 0.01 0.01 -0.01 -0.05 0.05 0.04 13 1 -0.02 0.06 -0.01 0.04 -0.16 -0.11 -0.07 0.35 0.31 14 1 -0.04 0.03 0.08 -0.02 0.31 0.18 0.03 -0.28 -0.19 15 6 -0.16 0.03 0.21 0.15 0.04 -0.15 0.03 0.00 -0.01 16 1 -0.48 -0.09 -0.10 -0.02 0.38 0.12 -0.06 0.04 -0.01 17 6 0.16 0.03 -0.21 0.15 -0.04 -0.15 0.03 0.00 -0.01 18 1 0.48 -0.09 0.10 -0.02 -0.38 0.12 -0.06 -0.04 -0.01 19 8 0.14 0.05 -0.12 -0.07 0.17 0.04 -0.02 0.02 0.01 20 8 -0.14 0.05 0.12 -0.07 -0.17 0.04 -0.02 -0.02 0.01 21 6 0.00 -0.22 0.00 -0.12 0.00 0.11 0.00 0.00 0.00 22 1 0.00 0.36 0.00 -0.12 0.00 0.16 -0.01 0.00 0.02 23 1 0.00 0.22 0.00 -0.21 0.00 0.10 -0.03 0.00 0.01 34 35 36 A A A Frequencies -- 1142.5822 1143.5665 1168.6072 Red. masses -- 1.1135 1.4774 2.0607 Frc consts -- 0.8564 1.1383 1.6581 IR Inten -- 1.0341 15.2789 119.0089 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 0.04 0.02 -0.02 0.01 0.01 2 6 0.00 0.00 0.00 -0.05 -0.04 0.02 -0.02 -0.01 0.01 3 1 -0.01 -0.02 0.01 -0.06 -0.11 0.12 0.13 0.30 -0.08 4 1 0.01 -0.02 -0.01 -0.06 0.11 0.12 0.13 -0.30 -0.08 5 6 0.01 0.00 0.02 0.05 -0.06 0.06 0.01 -0.01 -0.02 6 1 -0.05 0.00 0.09 0.13 -0.07 -0.36 -0.03 -0.02 0.02 7 6 -0.01 0.00 -0.02 0.05 0.06 0.06 0.01 0.01 -0.02 8 1 0.05 0.00 -0.09 0.13 0.07 -0.36 -0.03 0.02 0.02 9 6 0.07 0.00 0.01 -0.01 0.04 -0.05 -0.01 -0.03 0.01 10 1 0.01 0.50 -0.19 0.11 0.33 -0.29 0.01 0.04 -0.03 11 1 -0.07 -0.41 0.13 -0.05 -0.22 0.13 0.01 0.02 -0.02 12 6 -0.06 0.00 -0.01 -0.01 -0.04 -0.05 -0.01 0.03 0.01 13 1 0.07 -0.41 -0.13 -0.05 0.22 0.13 0.01 -0.02 -0.02 14 1 -0.01 0.51 0.20 0.11 -0.33 -0.29 0.01 -0.04 -0.03 15 6 0.00 0.00 0.00 0.05 0.00 -0.01 -0.05 0.00 0.06 16 1 0.00 -0.02 -0.02 -0.16 0.06 -0.02 -0.44 0.33 0.20 17 6 0.00 0.00 0.00 0.05 0.00 -0.01 -0.05 0.00 0.06 18 1 0.00 -0.02 0.02 -0.16 -0.06 -0.02 -0.44 -0.33 0.20 19 8 0.00 0.00 0.00 -0.02 0.03 0.01 0.11 0.04 -0.09 20 8 0.00 0.00 0.00 -0.02 -0.03 0.01 0.11 -0.04 -0.09 21 6 0.00 0.00 0.00 -0.01 0.00 0.01 -0.11 0.00 0.09 22 1 0.00 0.01 0.00 -0.01 0.00 0.03 -0.03 0.00 -0.05 23 1 0.00 0.00 0.00 -0.04 0.00 0.01 0.04 0.00 0.03 37 38 39 A A A Frequencies -- 1173.5988 1189.7011 1192.1868 Red. masses -- 1.3201 1.0305 1.3216 Frc consts -- 1.0712 0.8593 1.1068 IR Inten -- 54.5882 0.2387 0.7287 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 0.02 0.00 0.01 0.01 0.00 0.00 0.00 2 6 -0.04 -0.04 0.02 0.00 0.01 -0.01 0.00 0.00 0.00 3 1 0.25 0.60 -0.17 0.13 0.31 -0.11 0.00 0.00 0.00 4 1 0.25 -0.60 -0.17 -0.13 0.31 0.11 0.00 0.00 0.00 5 6 0.02 -0.03 -0.01 0.02 -0.01 -0.01 0.00 0.00 0.00 6 1 0.00 -0.04 -0.04 0.30 -0.01 -0.49 0.01 0.00 -0.02 7 6 0.02 0.03 -0.01 -0.02 -0.01 0.01 0.00 0.00 0.00 8 1 0.00 0.04 -0.04 -0.30 -0.01 0.49 -0.01 0.00 0.02 9 6 -0.01 -0.05 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 10 1 0.03 0.06 -0.07 0.00 -0.05 0.03 -0.02 -0.01 0.01 11 1 0.00 0.01 -0.02 -0.04 -0.18 0.06 0.01 0.01 0.00 12 6 -0.01 0.05 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 13 1 0.00 -0.01 -0.02 0.04 -0.18 -0.06 -0.01 0.01 0.00 14 1 0.03 -0.06 -0.07 0.00 -0.05 -0.03 0.02 -0.01 -0.01 15 6 0.03 -0.01 -0.02 0.00 0.00 0.00 -0.05 0.06 0.04 16 1 0.10 -0.10 -0.08 0.01 0.01 0.01 0.38 -0.39 -0.22 17 6 0.03 0.01 -0.02 0.00 0.00 0.00 0.05 0.06 -0.04 18 1 0.10 0.10 -0.08 -0.01 0.01 -0.01 -0.38 -0.39 0.22 19 8 -0.04 -0.01 0.03 0.00 0.00 0.00 -0.03 -0.05 0.03 20 8 -0.04 0.01 0.03 0.00 0.00 0.00 0.03 -0.05 -0.03 21 6 0.03 0.00 -0.03 0.00 0.00 0.00 0.00 0.03 0.00 22 1 0.01 0.00 0.03 0.00 -0.01 0.00 0.00 0.38 0.00 23 1 -0.02 0.00 -0.01 0.00 -0.02 0.00 0.00 0.38 0.00 40 41 42 A A A Frequencies -- 1201.3648 1271.8247 1282.0603 Red. masses -- 1.0818 1.1163 1.3969 Frc consts -- 0.9199 1.0638 1.3528 IR Inten -- 8.0418 15.4803 2.9185 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.02 0.00 0.00 0.00 0.01 0.00 -0.01 2 6 -0.01 0.03 0.02 0.00 0.00 0.00 0.01 0.00 -0.01 3 1 -0.02 -0.05 0.03 0.00 0.00 0.00 0.06 0.11 -0.04 4 1 -0.02 0.05 0.03 0.00 0.00 0.00 0.06 -0.11 -0.04 5 6 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.03 0.02 6 1 -0.14 0.00 0.28 0.02 0.00 -0.04 -0.08 -0.01 0.20 7 6 0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 0.03 0.02 8 1 -0.14 0.00 0.28 -0.02 0.00 0.04 -0.08 0.01 0.20 9 6 0.00 0.04 0.01 0.02 -0.03 -0.06 0.00 0.12 -0.01 10 1 0.11 0.32 -0.23 -0.38 0.18 0.23 0.23 -0.24 -0.08 11 1 0.04 0.37 -0.29 0.24 0.19 0.41 -0.19 -0.29 -0.17 12 6 0.00 -0.04 0.01 -0.02 -0.03 0.06 0.00 -0.12 -0.01 13 1 0.04 -0.37 -0.29 -0.24 0.19 -0.41 -0.19 0.29 -0.17 14 1 0.11 -0.32 -0.23 0.38 0.18 -0.23 0.23 0.24 -0.07 15 6 0.02 -0.01 0.00 0.00 0.00 0.00 -0.02 0.01 0.01 16 1 -0.06 -0.01 -0.02 0.00 0.00 0.00 -0.01 0.01 0.01 17 6 0.02 0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 18 1 -0.06 0.01 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.01 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 20 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 21 6 0.00 0.00 0.00 0.00 0.01 0.00 0.04 0.00 -0.03 22 1 0.00 0.00 -0.01 0.00 -0.06 0.00 -0.10 0.00 0.38 23 1 0.01 0.00 0.00 0.00 -0.06 0.00 -0.39 0.00 0.03 43 44 45 A A A Frequencies -- 1284.7731 1287.6838 1301.6474 Red. masses -- 1.5386 1.1832 1.5577 Frc consts -- 1.4964 1.1559 1.5550 IR Inten -- 5.1760 36.4625 5.4441 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.01 0.02 -0.01 2 6 -0.01 0.01 0.01 0.00 0.00 0.00 -0.01 0.02 0.01 3 1 -0.07 -0.14 0.05 0.03 0.06 -0.02 -0.06 -0.13 0.05 4 1 -0.07 0.14 0.05 0.03 -0.06 -0.02 0.06 -0.13 -0.05 5 6 0.01 0.03 -0.04 0.00 -0.02 0.02 -0.01 -0.01 0.02 6 1 0.11 0.02 -0.23 -0.05 -0.01 0.12 0.05 -0.01 -0.09 7 6 0.01 -0.03 -0.04 0.00 0.02 0.02 0.01 -0.01 -0.02 8 1 0.11 -0.02 -0.23 -0.05 0.01 0.12 -0.05 -0.01 0.09 9 6 -0.01 -0.12 0.06 0.02 0.04 -0.07 0.00 -0.01 0.00 10 1 0.07 0.03 -0.08 -0.30 0.18 0.18 0.05 0.02 -0.05 11 1 -0.01 0.09 -0.16 0.19 0.18 0.34 -0.02 0.02 -0.09 12 6 -0.01 0.12 0.06 0.02 -0.04 -0.07 0.00 -0.01 0.00 13 1 -0.01 -0.09 -0.16 0.19 -0.18 0.34 0.02 0.02 0.09 14 1 0.07 -0.03 -0.08 -0.30 -0.18 0.18 -0.05 0.02 0.05 15 6 -0.01 -0.01 0.01 -0.01 0.00 0.01 -0.06 0.05 0.05 16 1 -0.03 0.01 0.02 -0.02 0.01 0.01 0.11 -0.15 -0.09 17 6 -0.01 0.01 0.01 -0.01 0.00 0.01 0.06 0.05 -0.05 18 1 -0.03 -0.01 0.02 -0.02 -0.01 0.01 -0.11 -0.15 0.09 19 8 0.01 0.01 -0.01 0.01 0.00 -0.01 0.05 -0.04 -0.03 20 8 0.01 -0.01 -0.01 0.01 0.00 -0.01 -0.05 -0.04 0.03 21 6 0.06 0.00 -0.05 0.03 0.00 -0.03 0.00 0.14 0.00 22 1 -0.15 0.00 0.56 -0.10 0.00 0.35 0.00 -0.64 0.00 23 1 -0.58 0.00 0.04 -0.36 0.00 0.02 0.00 -0.61 0.00 46 47 48 A A A Frequencies -- 1305.0342 1346.7289 1384.8874 Red. masses -- 1.3363 1.8655 4.6659 Frc consts -- 1.3409 1.9935 5.2725 IR Inten -- 0.2848 20.1925 28.2950 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 0.02 -0.01 -0.03 0.00 0.07 0.16 -0.06 2 6 0.03 -0.06 -0.02 0.01 -0.03 0.00 0.07 -0.16 -0.06 3 1 0.20 0.41 -0.15 0.10 0.20 -0.07 -0.02 0.06 -0.07 4 1 -0.20 0.41 0.15 -0.10 0.20 0.07 -0.02 -0.06 -0.07 5 6 0.04 0.02 -0.07 0.03 0.05 -0.07 -0.01 0.08 0.15 6 1 -0.21 0.01 0.33 -0.02 0.03 -0.01 -0.19 0.02 -0.08 7 6 -0.04 0.02 0.07 -0.03 0.05 0.07 -0.01 -0.08 0.15 8 1 0.21 0.01 -0.33 0.02 0.03 0.01 -0.19 -0.02 -0.08 9 6 -0.01 0.04 0.00 -0.04 -0.11 0.13 -0.01 -0.03 -0.03 10 1 -0.03 -0.16 0.10 0.01 0.39 -0.19 0.09 0.22 -0.21 11 1 -0.03 -0.16 0.13 0.09 0.42 -0.17 0.01 0.13 -0.12 12 6 0.01 0.04 0.00 0.04 -0.11 -0.13 -0.01 0.03 -0.03 13 1 0.03 -0.16 -0.13 -0.09 0.42 0.17 0.01 -0.13 -0.12 14 1 0.03 -0.16 -0.10 -0.01 0.39 0.19 0.09 -0.22 -0.21 15 6 -0.02 0.01 0.01 0.00 0.00 0.00 -0.10 0.30 -0.02 16 1 0.04 -0.04 -0.02 0.01 0.00 0.01 0.38 0.11 -0.02 17 6 0.02 0.01 -0.01 0.00 0.00 0.00 -0.10 -0.30 -0.02 18 1 -0.04 -0.04 0.02 -0.01 0.00 -0.01 0.38 -0.11 -0.02 19 8 0.01 -0.01 -0.01 0.00 0.00 0.00 0.03 -0.03 -0.01 20 8 -0.01 -0.01 0.01 0.00 0.00 0.00 0.03 0.03 -0.01 21 6 0.00 0.03 0.00 0.00 0.00 0.00 -0.02 0.00 0.02 22 1 0.00 -0.16 0.00 0.00 -0.01 0.00 -0.03 0.00 0.03 23 1 0.00 -0.15 0.00 0.00 0.00 0.00 -0.03 0.00 0.02 49 50 51 A A A Frequencies -- 1443.8482 1549.4800 1598.4599 Red. masses -- 3.5460 8.6818 7.9393 Frc consts -- 4.3555 12.2810 11.9519 IR Inten -- 2.2728 20.7554 6.8999 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.23 0.07 -0.14 -0.35 0.11 0.26 0.19 -0.23 2 6 -0.07 -0.23 0.07 -0.14 0.35 0.12 -0.26 0.19 0.23 3 1 -0.23 -0.19 0.20 0.02 -0.04 0.06 -0.06 -0.32 0.00 4 1 -0.23 0.19 0.20 0.02 0.04 0.06 0.06 -0.32 0.00 5 6 0.14 -0.01 -0.18 0.12 -0.13 -0.16 0.24 -0.15 -0.28 6 1 -0.27 -0.06 0.35 0.07 -0.09 -0.09 -0.03 -0.15 0.10 7 6 0.14 0.01 -0.18 0.12 0.13 -0.16 -0.24 -0.15 0.28 8 1 -0.27 0.06 0.35 0.07 0.09 -0.09 0.03 -0.15 -0.10 9 6 -0.02 0.01 0.04 0.00 0.02 0.02 -0.02 0.01 0.05 10 1 -0.03 -0.08 0.07 -0.05 -0.10 0.09 -0.04 -0.05 0.05 11 1 -0.01 -0.13 0.15 0.01 -0.10 0.11 0.02 -0.10 0.16 12 6 -0.02 -0.01 0.04 0.00 -0.02 0.02 0.02 0.01 -0.05 13 1 -0.01 0.13 0.15 0.01 0.10 0.11 -0.02 -0.10 -0.16 14 1 -0.03 0.08 0.07 -0.04 0.10 0.09 0.04 -0.05 -0.06 15 6 0.00 0.03 0.00 0.01 0.37 0.02 0.01 0.01 0.01 16 1 0.04 0.00 -0.01 0.16 0.09 -0.22 0.00 -0.01 -0.02 17 6 0.00 -0.03 0.00 0.01 -0.37 0.02 -0.01 0.01 -0.01 18 1 0.04 0.00 -0.01 0.16 -0.09 -0.22 -0.01 -0.01 0.02 19 8 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.02 0.00 0.01 0.00 0.00 21 6 0.00 0.00 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.01 0.00 52 53 54 A A A Frequencies -- 2651.0626 2657.0487 2673.2254 Red. masses -- 1.0787 1.0953 1.0897 Frc consts -- 4.4668 4.5559 4.5880 IR Inten -- 0.1841 25.9252 76.2966 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 9 6 -0.05 0.00 -0.01 0.00 0.00 0.00 -0.06 0.00 -0.02 10 1 0.31 0.17 0.36 0.01 0.00 0.01 0.30 0.18 0.36 11 1 0.43 -0.18 -0.16 0.02 -0.01 -0.01 0.43 -0.18 -0.16 12 6 0.05 0.00 0.01 0.00 0.00 0.00 -0.06 0.00 -0.02 13 1 -0.43 -0.18 0.16 0.02 0.01 -0.01 0.43 0.18 -0.16 14 1 -0.31 0.18 -0.36 0.01 0.00 0.01 0.30 -0.18 0.36 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.05 0.00 0.07 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.64 0.00 -0.17 0.05 0.00 0.01 23 1 0.00 0.00 0.00 -0.05 0.00 -0.74 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 2697.1513 2732.6497 2733.9100 Red. masses -- 1.0403 1.0531 1.0457 Frc consts -- 4.4588 4.6335 4.6051 IR Inten -- 30.3597 9.0433 43.2503 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 1 0.00 0.00 0.00 0.01 -0.01 -0.01 0.01 0.00 -0.01 4 1 0.00 0.00 0.00 -0.01 -0.01 0.01 0.01 0.00 -0.01 5 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 6 1 0.00 0.00 0.00 -0.02 0.13 -0.01 -0.02 0.12 -0.01 7 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 8 1 0.00 0.00 0.00 0.02 0.13 0.01 -0.02 -0.12 -0.01 9 6 0.00 0.00 0.00 -0.01 0.03 0.03 -0.01 0.02 0.03 10 1 -0.02 -0.01 -0.02 -0.32 -0.16 -0.33 -0.32 -0.15 -0.33 11 1 -0.01 0.00 0.00 0.45 -0.17 -0.13 0.45 -0.17 -0.13 12 6 0.00 0.00 0.00 0.01 0.03 -0.03 -0.01 -0.02 0.03 13 1 -0.01 0.00 0.00 -0.45 -0.17 0.13 0.45 0.17 -0.13 14 1 -0.02 0.01 -0.02 0.32 -0.16 0.33 -0.32 0.15 -0.33 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 0.01 -0.02 -0.01 -0.01 0.01 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.01 -0.02 0.01 -0.01 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.04 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.70 0.00 0.23 0.00 0.00 0.00 -0.01 0.00 0.00 23 1 -0.09 0.00 -0.66 0.00 0.00 0.00 0.00 0.00 0.02 58 59 60 A A A Frequencies -- 2737.3202 2741.4478 2747.4980 Red. masses -- 1.0702 1.0715 1.0746 Frc consts -- 4.7245 4.7445 4.7794 IR Inten -- 32.1197 38.7031 176.4754 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 2 6 0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 3 1 0.08 -0.07 -0.09 -0.07 0.07 0.08 -0.04 0.03 0.04 4 1 -0.08 -0.07 0.09 -0.07 -0.06 0.08 0.04 0.03 -0.04 5 6 0.01 -0.05 0.00 0.01 -0.05 0.00 0.00 0.02 0.00 6 1 -0.10 0.62 -0.05 -0.10 0.64 -0.06 0.04 -0.23 0.02 7 6 -0.01 -0.05 0.00 0.01 0.05 0.00 0.00 0.02 0.00 8 1 0.10 0.62 0.05 -0.10 -0.65 -0.06 -0.04 -0.23 -0.02 9 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 0.06 0.03 0.06 0.05 0.02 0.05 -0.01 0.00 -0.01 11 1 -0.09 0.03 0.03 -0.09 0.03 0.03 0.02 -0.01 -0.01 12 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 1 0.09 0.03 -0.03 -0.09 -0.03 0.03 -0.02 -0.01 0.01 14 1 -0.06 0.03 -0.06 0.05 -0.02 0.05 0.01 0.00 0.01 15 6 0.00 0.01 -0.01 0.00 0.01 -0.01 0.01 0.04 -0.03 16 1 -0.06 -0.16 0.17 -0.05 -0.12 0.13 -0.17 -0.44 0.46 17 6 0.00 0.01 0.01 0.00 -0.01 -0.01 -0.01 0.04 0.03 18 1 0.06 -0.16 -0.17 -0.05 0.13 0.13 0.17 -0.44 -0.46 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 2752.6061 2759.1062 2770.1332 Red. masses -- 1.0806 1.0699 1.0777 Frc consts -- 4.8238 4.7988 4.8727 IR Inten -- 80.5404 75.1377 144.4927 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.03 -0.03 -0.03 0.03 -0.02 -0.04 2 6 -0.01 0.00 0.01 -0.03 -0.03 0.03 0.03 0.02 -0.04 3 1 0.10 -0.09 -0.12 -0.38 0.34 0.46 -0.37 0.34 0.44 4 1 0.10 0.09 -0.12 0.38 0.34 -0.46 -0.37 -0.34 0.44 5 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 6 1 0.02 -0.15 0.01 -0.03 0.15 -0.01 0.03 -0.16 0.01 7 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 8 1 0.02 0.15 0.01 0.03 0.15 0.01 0.03 0.16 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.02 -0.01 -0.02 11 1 0.02 -0.01 -0.01 -0.01 0.00 0.00 0.03 -0.01 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.02 0.01 -0.01 0.01 0.00 0.00 0.03 0.01 -0.01 14 1 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.02 0.01 -0.02 15 6 0.01 0.04 -0.04 0.00 0.00 0.00 0.00 0.01 -0.01 16 1 -0.17 -0.44 0.47 0.00 0.01 -0.01 -0.04 -0.09 0.10 17 6 0.01 -0.04 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.01 18 1 -0.17 0.44 0.47 0.00 0.01 0.01 -0.04 0.09 0.10 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.02 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 23 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 949.846051643.988071763.89165 X 0.99984 0.00000 -0.01797 Y 0.00000 1.00000 -0.00006 Z 0.01797 0.00006 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09119 0.05269 0.04910 Rotational constants (GHZ): 1.90004 1.09778 1.02316 1 imaginary frequencies ignored. Zero-point vibrational energy 469172.0 (Joules/Mol) 112.13480 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 130.57 161.06 239.49 299.04 308.59 (Kelvin) 326.29 371.75 514.79 651.07 745.06 803.08 822.73 1001.84 1108.63 1110.82 1140.12 1193.36 1235.75 1238.28 1342.79 1360.88 1378.17 1407.48 1419.96 1440.21 1450.66 1481.58 1503.69 1514.99 1537.55 1563.01 1595.38 1643.92 1645.34 1681.36 1688.54 1711.71 1715.29 1728.49 1829.87 1844.60 1848.50 1852.69 1872.78 1877.65 1937.64 1992.54 2077.37 2229.35 2299.82 3814.28 3822.90 3846.17 3880.59 3931.67 3933.48 3938.39 3944.33 3953.03 3960.38 3969.73 3985.60 Zero-point correction= 0.178698 (Hartree/Particle) Thermal correction to Energy= 0.188135 Thermal correction to Enthalpy= 0.189080 Thermal correction to Gibbs Free Energy= 0.144337 Sum of electronic and zero-point Energies= 0.173265 Sum of electronic and thermal Energies= 0.182702 Sum of electronic and thermal Enthalpies= 0.183647 Sum of electronic and thermal Free Energies= 0.138904 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.057 37.564 94.168 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.400 Vibrational 116.279 31.602 23.800 Vibration 1 0.602 1.956 3.644 Vibration 2 0.607 1.940 3.235 Vibration 3 0.624 1.884 2.475 Vibration 4 0.641 1.829 2.063 Vibration 5 0.644 1.819 2.005 Vibration 6 0.650 1.800 1.904 Vibration 7 0.667 1.749 1.673 Vibration 8 0.733 1.559 1.132 Vibration 9 0.811 1.355 0.788 Vibration 10 0.873 1.210 0.615 Vibration 11 0.914 1.122 0.527 Vibration 12 0.928 1.092 0.501 Q Log10(Q) Ln(Q) Total Bot 0.406938D-66 -66.390472 -152.869711 Total V=0 0.637980D+16 15.804807 36.391912 Vib (Bot) 0.929159D-80 -80.031910 -184.280282 Vib (Bot) 1 0.226526D+01 0.355119 0.817691 Vib (Bot) 2 0.182882D+01 0.262171 0.603670 Vib (Bot) 3 0.121209D+01 0.083535 0.192346 Vib (Bot) 4 0.956442D+00 -0.019341 -0.044535 Vib (Bot) 5 0.924343D+00 -0.034167 -0.078673 Vib (Bot) 6 0.869694D+00 -0.060634 -0.139614 Vib (Bot) 7 0.752321D+00 -0.123597 -0.284592 Vib (Bot) 8 0.513024D+00 -0.289863 -0.667433 Vib (Bot) 9 0.378190D+00 -0.422290 -0.972359 Vib (Bot) 10 0.312320D+00 -0.505400 -1.163726 Vib (Bot) 11 0.278945D+00 -0.554481 -1.276740 Vib (Bot) 12 0.268662D+00 -0.570794 -1.314302 Vib (V=0) 0.145670D+03 2.163369 4.981341 Vib (V=0) 1 0.281979D+01 0.450216 1.036662 Vib (V=0) 2 0.239594D+01 0.379475 0.873774 Vib (V=0) 3 0.181117D+01 0.257959 0.593972 Vib (V=0) 4 0.157925D+01 0.198451 0.456950 Vib (V=0) 5 0.155091D+01 0.190586 0.438841 Vib (V=0) 6 0.150318D+01 0.177011 0.407582 Vib (V=0) 7 0.140332D+01 0.147157 0.338841 Vib (V=0) 8 0.121638D+01 0.085068 0.195875 Vib (V=0) 9 0.112692D+01 0.051893 0.119487 Vib (V=0) 10 0.108953D+01 0.037239 0.085745 Vib (V=0) 11 0.107255D+01 0.030416 0.070036 Vib (V=0) 12 0.106761D+01 0.028412 0.065421 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.594098D+06 5.773858 13.294800 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000045785 0.000014351 -0.000036071 2 6 0.000030337 -0.000060349 0.000019120 3 1 0.000000211 -0.000000619 -0.000005064 4 1 0.000003163 -0.000001591 0.000000473 5 6 -0.000055815 0.000005981 -0.000000020 6 1 -0.000000345 0.000002347 -0.000006021 7 6 0.000006983 0.000032123 0.000056219 8 1 0.000004831 -0.000000536 0.000004629 9 6 0.000005678 0.000004490 -0.000003222 10 1 0.000000345 -0.000000351 -0.000000719 11 1 -0.000000588 0.000000458 -0.000000038 12 6 0.000010971 0.000000795 -0.000007153 13 1 -0.000000065 -0.000000407 0.000001349 14 1 -0.000000951 0.000001139 -0.000002761 15 6 0.000028931 0.000030100 -0.000014861 16 1 -0.000005313 -0.000001706 0.000006092 17 6 0.000026565 -0.000021365 -0.000016007 18 1 -0.000002782 -0.000002211 0.000010139 19 8 -0.000002203 0.000001784 -0.000000437 20 8 0.000000940 -0.000003136 -0.000009596 21 6 -0.000004461 -0.000001348 0.000003735 22 1 0.000000060 -0.000000073 0.000001256 23 1 -0.000000705 0.000000124 -0.000001042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060349 RMS 0.000017031 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000053227 RMS 0.000006969 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 --- -0.09974 0.00096 0.00137 0.00156 0.00276 Eigenvalues --- 0.00642 0.01074 0.01211 0.01237 0.01543 Eigenvalues --- 0.01722 0.01739 0.01783 0.02235 0.02242 Eigenvalues --- 0.02449 0.02455 0.02702 0.02982 0.03118 Eigenvalues --- 0.03182 0.03705 0.03859 0.03949 0.04551 Eigenvalues --- 0.04590 0.04626 0.04840 0.05331 0.05374 Eigenvalues --- 0.06061 0.06231 0.06422 0.07569 0.09321 Eigenvalues --- 0.10198 0.10241 0.10605 0.12985 0.15257 Eigenvalues --- 0.18455 0.20155 0.22598 0.22809 0.23486 Eigenvalues --- 0.24133 0.24921 0.26028 0.26082 0.26379 Eigenvalues --- 0.26565 0.26634 0.27614 0.28282 0.29315 Eigenvalues --- 0.30181 0.32430 0.32622 0.34104 0.40549 Eigenvalues --- 0.48195 0.48696 0.58008 Eigenvectors required to have negative eigenvalues: R8 R11 R20 R1 R5 1 -0.57759 -0.57737 0.16459 -0.16166 0.14553 R3 D77 D79 D82 D86 1 0.14542 0.14389 -0.14389 -0.11835 0.11832 Angle between quadratic step and forces= 87.41 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012175 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65757 0.00003 0.00000 0.00001 0.00001 2.65757 R2 2.05103 0.00000 0.00000 -0.00002 -0.00002 2.05101 R3 2.62778 0.00005 0.00000 0.00020 0.00020 2.62797 R4 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R5 2.62801 -0.00004 0.00000 -0.00003 -0.00003 2.62797 R6 2.05901 0.00000 0.00000 0.00000 0.00000 2.05901 R7 2.84865 0.00001 0.00000 -0.00001 -0.00001 2.84863 R8 4.05231 0.00003 0.00000 0.00018 0.00018 4.05249 R9 2.05901 0.00000 0.00000 0.00000 0.00000 2.05901 R10 2.84864 -0.00001 0.00000 -0.00001 -0.00001 2.84863 R11 4.05310 0.00003 0.00000 -0.00060 -0.00060 4.05249 R12 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 R13 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 R14 2.91201 0.00000 0.00000 -0.00001 -0.00001 2.91200 R15 4.29236 0.00000 0.00000 -0.00042 -0.00042 4.29193 R16 2.09495 0.00000 0.00000 -0.00001 -0.00001 2.09494 R17 2.09783 0.00000 0.00000 0.00001 0.00001 2.09784 R18 4.29303 0.00000 0.00000 -0.00110 -0.00110 4.29193 R19 2.02849 0.00000 0.00000 -0.00001 -0.00001 2.02848 R20 2.64720 -0.00001 0.00000 0.00004 0.00004 2.64724 R21 2.66905 0.00000 0.00000 -0.00003 -0.00003 2.66901 R22 2.02848 -0.00001 0.00000 0.00000 0.00000 2.02848 R23 2.66899 -0.00001 0.00000 0.00002 0.00002 2.66901 R24 2.74458 -0.00001 0.00000 0.00000 0.00000 2.74458 R25 2.74460 0.00000 0.00000 -0.00002 -0.00002 2.74458 R26 2.07528 0.00000 0.00000 -0.00001 -0.00001 2.07528 R27 2.07410 0.00000 0.00000 0.00000 0.00000 2.07410 A1 2.09693 0.00001 0.00000 0.00006 0.00006 2.09698 A2 2.05858 -0.00002 0.00000 -0.00009 -0.00009 2.05849 A3 2.11452 0.00001 0.00000 0.00002 0.00002 2.11454 A4 2.09698 0.00000 0.00000 0.00001 0.00001 2.09698 A5 2.05847 0.00001 0.00000 0.00003 0.00003 2.05849 A6 2.11457 -0.00001 0.00000 -0.00003 -0.00003 2.11454 A7 2.10641 -0.00001 0.00000 -0.00005 -0.00005 2.10636 A8 2.09759 0.00001 0.00000 0.00006 0.00006 2.09765 A9 1.66908 0.00000 0.00000 -0.00006 -0.00006 1.66902 A10 2.00364 0.00000 0.00000 0.00004 0.00004 2.00368 A11 1.71089 0.00000 0.00000 0.00002 0.00002 1.71090 A12 1.69719 -0.00001 0.00000 -0.00008 -0.00008 1.69711 A13 2.10637 0.00000 0.00000 -0.00001 -0.00001 2.10636 A14 2.09768 0.00000 0.00000 -0.00003 -0.00003 2.09765 A15 1.66893 0.00000 0.00000 0.00008 0.00008 1.66902 A16 2.00373 0.00000 0.00000 -0.00005 -0.00005 2.00368 A17 1.71090 0.00000 0.00000 0.00000 0.00000 1.71090 A18 1.69697 0.00000 0.00000 0.00014 0.00014 1.69711 A19 1.88374 0.00000 0.00000 0.00001 0.00001 1.88375 A20 1.91820 0.00000 0.00000 -0.00001 -0.00001 1.91820 A21 1.96887 0.00001 0.00000 -0.00001 -0.00001 1.96886 A22 1.84596 0.00000 0.00000 -0.00001 -0.00001 1.84595 A23 1.91228 0.00000 0.00000 0.00001 0.00001 1.91228 A24 1.93015 0.00000 0.00000 0.00001 0.00001 1.93016 A25 2.14682 0.00000 0.00000 -0.00022 -0.00022 2.14660 A26 1.96886 0.00000 0.00000 0.00000 0.00000 1.96886 A27 1.91817 0.00000 0.00000 0.00003 0.00003 1.91820 A28 1.88379 0.00000 0.00000 -0.00004 -0.00004 1.88375 A29 1.93014 0.00000 0.00000 0.00002 0.00002 1.93016 A30 1.91229 0.00000 0.00000 0.00000 0.00000 1.91228 A31 1.84595 0.00000 0.00000 -0.00001 -0.00001 1.84595 A32 2.14664 0.00000 0.00000 -0.00004 -0.00004 2.14660 A33 1.53301 -0.00001 0.00000 -0.00012 -0.00012 1.53290 A34 1.88091 0.00000 0.00000 -0.00001 -0.00001 1.88089 A35 1.79122 0.00000 0.00000 0.00004 0.00004 1.79125 A36 2.30114 0.00000 0.00000 0.00004 0.00004 2.30118 A37 1.94095 0.00000 0.00000 0.00001 0.00001 1.94096 A38 1.90597 0.00000 0.00000 0.00001 0.00001 1.90598 A39 1.88087 0.00000 0.00000 0.00002 0.00002 1.88089 A40 1.53270 0.00000 0.00000 0.00019 0.00019 1.53289 A41 1.79112 0.00000 0.00000 0.00013 0.00013 1.79125 A42 2.30125 0.00000 0.00000 -0.00008 -0.00008 2.30118 A43 1.90603 0.00000 0.00000 -0.00004 -0.00004 1.90598 A44 1.94103 0.00000 0.00000 -0.00007 -0.00007 1.94096 A45 1.87452 0.00000 0.00000 0.00000 0.00000 1.87452 A46 1.87451 0.00000 0.00000 0.00001 0.00001 1.87452 A47 1.86180 0.00000 0.00000 -0.00001 -0.00001 1.86179 A48 1.88855 0.00000 0.00000 0.00000 0.00000 1.88855 A49 1.89787 0.00000 0.00000 0.00000 0.00000 1.89787 A50 1.88856 0.00000 0.00000 -0.00001 -0.00001 1.88855 A51 1.89785 0.00000 0.00000 0.00002 0.00002 1.89787 A52 2.02283 0.00000 0.00000 0.00000 0.00000 2.02283 A53 1.07224 0.00000 0.00000 0.00022 0.00022 1.07246 A54 1.81197 0.00000 0.00000 0.00015 0.00015 1.81213 A55 1.81179 0.00000 0.00000 0.00034 0.00034 1.81213 D1 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D2 2.96993 0.00000 0.00000 0.00005 0.00005 2.96997 D3 -2.97006 0.00000 0.00000 0.00008 0.00008 -2.96997 D4 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 D5 2.95418 0.00000 0.00000 0.00010 0.00010 2.95427 D6 -0.61586 0.00000 0.00000 -0.00016 -0.00016 -0.61602 D7 1.15993 0.00000 0.00000 0.00005 0.00005 1.15998 D8 -0.01406 0.00000 0.00000 0.00017 0.00017 -0.01389 D9 2.69909 0.00001 0.00000 -0.00009 -0.00009 2.69900 D10 -1.80830 0.00000 0.00000 0.00012 0.00012 -1.80818 D11 -2.95436 0.00000 0.00000 0.00008 0.00008 -2.95427 D12 0.61609 0.00000 0.00000 -0.00007 -0.00007 0.61602 D13 -1.16003 0.00000 0.00000 0.00005 0.00005 -1.15998 D14 0.01376 0.00000 0.00000 0.00012 0.00012 0.01389 D15 -2.69897 0.00000 0.00000 -0.00003 -0.00003 -2.69900 D16 1.80809 0.00000 0.00000 0.00009 0.00009 1.80818 D17 1.52830 0.00000 0.00000 0.00007 0.00007 1.52837 D18 -2.74967 0.00000 0.00000 0.00007 0.00007 -2.74961 D19 -0.58690 0.00000 0.00000 0.00007 0.00007 -0.58683 D20 -1.20839 0.00000 0.00000 -0.00005 -0.00005 -1.20844 D21 0.79682 0.00000 0.00000 -0.00006 -0.00006 0.79676 D22 2.95959 0.00000 0.00000 -0.00006 -0.00006 2.95954 D23 -2.99462 0.00000 0.00000 -0.00004 -0.00004 -2.99466 D24 -0.98941 0.00000 0.00000 -0.00004 -0.00004 -0.98945 D25 1.17337 0.00000 0.00000 -0.00004 -0.00004 1.17332 D26 -1.31387 0.00001 0.00000 -0.00004 -0.00004 -1.31391 D27 1.01693 0.00001 0.00000 -0.00005 -0.00005 1.01688 D28 3.02755 0.00001 0.00000 -0.00003 -0.00003 3.02752 D29 0.81767 0.00000 0.00000 -0.00010 -0.00010 0.81757 D30 -3.13471 0.00000 0.00000 -0.00011 -0.00011 -3.13482 D31 -1.12409 0.00000 0.00000 -0.00009 -0.00009 -1.12418 D32 2.84956 0.00000 0.00000 -0.00007 -0.00007 2.84949 D33 -1.10282 0.00000 0.00000 -0.00008 -0.00008 -1.10290 D34 0.90780 0.00000 0.00000 -0.00006 -0.00006 0.90774 D35 0.58666 0.00000 0.00000 0.00017 0.00017 0.58683 D36 2.74940 0.00000 0.00000 0.00021 0.00021 2.74961 D37 -1.52857 0.00000 0.00000 0.00020 0.00020 -1.52838 D38 -2.95947 0.00000 0.00000 -0.00007 -0.00007 -2.95954 D39 -0.79674 0.00000 0.00000 -0.00002 -0.00002 -0.79676 D40 1.20848 0.00000 0.00000 -0.00004 -0.00004 1.20844 D41 -1.17331 0.00000 0.00000 -0.00001 -0.00001 -1.17332 D42 0.98942 0.00000 0.00000 0.00003 0.00003 0.98945 D43 2.99464 0.00000 0.00000 0.00002 0.00002 2.99466 D44 -1.01678 0.00000 0.00000 -0.00010 -0.00010 -1.01688 D45 1.31401 0.00000 0.00000 -0.00010 -0.00010 1.31391 D46 -3.02740 0.00000 0.00000 -0.00012 -0.00012 -3.02752 D47 3.13493 0.00000 0.00000 -0.00011 -0.00011 3.13482 D48 -0.81746 0.00000 0.00000 -0.00011 -0.00011 -0.81757 D49 1.12431 0.00000 0.00000 -0.00014 -0.00014 1.12418 D50 1.10299 0.00000 0.00000 -0.00009 -0.00009 1.10290 D51 -2.84940 0.00000 0.00000 -0.00009 -0.00009 -2.84949 D52 -0.90763 0.00000 0.00000 -0.00011 -0.00011 -0.90774 D53 1.72155 0.00000 0.00000 0.00023 0.00023 1.72178 D54 -2.53251 0.00000 0.00000 0.00024 0.00024 -2.53228 D55 -0.46360 0.00000 0.00000 0.00024 0.00024 -0.46336 D56 0.00012 0.00000 0.00000 -0.00012 -0.00012 0.00000 D57 -2.15599 0.00000 0.00000 -0.00017 -0.00017 -2.15617 D58 2.09909 0.00000 0.00000 -0.00017 -0.00017 2.09891 D59 -2.09878 0.00000 0.00000 -0.00014 -0.00014 -2.09891 D60 2.02829 0.00000 0.00000 -0.00019 -0.00019 2.02810 D61 0.00019 0.00000 0.00000 -0.00018 -0.00018 0.00000 D62 2.15630 0.00000 0.00000 -0.00013 -0.00013 2.15617 D63 0.00018 0.00000 0.00000 -0.00018 -0.00018 0.00000 D64 -2.02792 0.00000 0.00000 -0.00018 -0.00018 -2.02810 D65 0.50842 0.00000 0.00000 -0.00010 -0.00010 0.50833 D66 -1.20883 0.00000 0.00000 -0.00044 -0.00044 -1.20927 D67 -1.72195 0.00000 0.00000 0.00016 0.00016 -1.72178 D68 0.46316 0.00000 0.00000 0.00019 0.00019 0.46336 D69 2.53208 0.00000 0.00000 0.00019 0.00019 2.53227 D70 -0.50822 0.00000 0.00000 -0.00011 -0.00011 -0.50833 D71 1.20934 0.00000 0.00000 -0.00007 -0.00007 1.20927 D72 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D73 -1.80637 0.00000 0.00000 -0.00016 -0.00016 -1.80654 D74 1.93323 0.00000 0.00000 0.00024 0.00024 1.93347 D75 1.80661 0.00000 0.00000 -0.00007 -0.00007 1.80654 D76 0.00033 0.00000 0.00000 -0.00033 -0.00033 0.00000 D77 -2.54325 0.00000 0.00000 0.00008 0.00008 -2.54317 D78 -1.93353 0.00000 0.00000 0.00006 0.00006 -1.93347 D79 2.54338 0.00000 0.00000 -0.00021 -0.00021 2.54318 D80 -0.00020 0.00000 0.00000 0.00020 0.00020 0.00000 D81 -1.95631 0.00000 0.00000 0.00010 0.00010 -1.95621 D82 2.71064 0.00000 0.00000 0.00021 0.00021 2.71085 D83 0.03607 0.00000 0.00000 0.00010 0.00010 0.03617 D84 1.95656 0.00000 0.00000 -0.00035 -0.00035 1.95621 D85 -0.03575 0.00000 0.00000 -0.00042 -0.00042 -0.03617 D86 -2.71075 0.00000 0.00000 -0.00010 -0.00010 -2.71085 D87 -0.05687 0.00000 0.00000 -0.00035 -0.00035 -0.05722 D88 -2.08532 0.00000 0.00000 -0.00034 -0.00034 -2.08566 D89 1.98714 0.00000 0.00000 -0.00034 -0.00034 1.98680 D90 0.05675 0.00000 0.00000 0.00047 0.00047 0.05722 D91 2.08519 0.00000 0.00000 0.00047 0.00047 2.08566 D92 -1.98727 0.00000 0.00000 0.00047 0.00047 -1.98680 D93 -0.45667 0.00000 0.00000 0.00030 0.00030 -0.45637 D94 -1.56449 0.00000 0.00000 0.00000 0.00000 -1.56449 D95 1.56420 0.00000 0.00000 0.00030 0.00030 1.56449 D96 0.45638 0.00000 0.00000 -0.00001 -0.00001 0.45637 D97 -2.58783 0.00000 0.00000 0.00030 0.00030 -2.58753 D98 2.58753 0.00000 0.00000 0.00000 0.00000 2.58753 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000769 0.001800 YES RMS Displacement 0.000122 0.001200 YES Predicted change in Energy=-4.904749D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4063 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0854 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3906 -DE/DX = 0.0001 ! ! R4 R(2,4) 1.0853 -DE/DX = 0.0 ! ! R5 R(2,5) 1.3907 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0896 -DE/DX = 0.0 ! ! R7 R(5,9) 1.5074 -DE/DX = 0.0 ! ! R8 R(5,15) 2.1444 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0896 -DE/DX = 0.0 ! ! R10 R(7,12) 1.5074 -DE/DX = 0.0 ! ! R11 R(7,17) 2.1448 -DE/DX = 0.0 ! ! R12 R(9,10) 1.1101 -DE/DX = 0.0 ! ! R13 R(9,11) 1.1086 -DE/DX = 0.0 ! ! R14 R(9,12) 1.541 -DE/DX = 0.0 ! ! R15 R(11,23) 2.2714 -DE/DX = 0.0 ! ! R16 R(12,13) 1.1086 -DE/DX = 0.0 ! ! R17 R(12,14) 1.1101 -DE/DX = 0.0 ! ! R18 R(13,23) 2.2718 -DE/DX = 0.0 ! ! R19 R(15,16) 1.0734 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4008 -DE/DX = 0.0 ! ! R21 R(15,19) 1.4124 -DE/DX = 0.0 ! ! R22 R(17,18) 1.0734 -DE/DX = 0.0 ! ! R23 R(17,20) 1.4124 -DE/DX = 0.0 ! ! R24 R(19,21) 1.4524 -DE/DX = 0.0 ! ! R25 R(20,21) 1.4524 -DE/DX = 0.0 ! ! R26 R(21,22) 1.0982 -DE/DX = 0.0 ! ! R27 R(21,23) 1.0976 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.1451 -DE/DX = 0.0 ! ! A2 A(2,1,7) 117.9479 -DE/DX = 0.0 ! ! A3 A(3,1,7) 121.1533 -DE/DX = 0.0 ! ! A4 A(1,2,4) 120.1479 -DE/DX = 0.0 ! ! A5 A(1,2,5) 117.9414 -DE/DX = 0.0 ! ! A6 A(4,2,5) 121.156 -DE/DX = 0.0 ! ! A7 A(2,5,6) 120.6883 -DE/DX = 0.0 ! ! A8 A(2,5,9) 120.1832 -DE/DX = 0.0 ! ! A9 A(2,5,15) 95.6311 -DE/DX = 0.0 ! ! A10 A(6,5,9) 114.7999 -DE/DX = 0.0 ! ! A11 A(6,5,15) 98.0265 -DE/DX = 0.0 ! ! A12 A(9,5,15) 97.242 -DE/DX = 0.0 ! ! A13 A(1,7,8) 120.686 -DE/DX = 0.0 ! ! A14 A(1,7,12) 120.1884 -DE/DX = 0.0 ! ! A15 A(1,7,17) 95.6228 -DE/DX = 0.0 ! ! A16 A(8,7,12) 114.8053 -DE/DX = 0.0 ! ! A17 A(8,7,17) 98.0274 -DE/DX = 0.0 ! ! A18 A(12,7,17) 97.2293 -DE/DX = 0.0 ! ! A19 A(5,9,10) 107.9304 -DE/DX = 0.0 ! ! A20 A(5,9,11) 109.9049 -DE/DX = 0.0 ! ! A21 A(5,9,12) 112.8081 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.7655 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.5653 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.5893 -DE/DX = 0.0 ! ! A25 A(9,11,23) 123.0035 -DE/DX = 0.0 ! ! A26 A(7,12,9) 112.8076 -DE/DX = 0.0 ! ! A27 A(7,12,13) 109.9029 -DE/DX = 0.0 ! ! A28 A(7,12,14) 107.9331 -DE/DX = 0.0 ! ! A29 A(9,12,13) 110.5888 -DE/DX = 0.0 ! ! A30 A(9,12,14) 109.5659 -DE/DX = 0.0 ! ! A31 A(13,12,14) 105.7653 -DE/DX = 0.0 ! ! A32 A(12,13,23) 122.9932 -DE/DX = 0.0 ! ! A33 A(5,15,16) 87.8352 -DE/DX = 0.0 ! ! A34 A(5,15,17) 107.768 -DE/DX = 0.0 ! ! A35 A(5,15,19) 102.6292 -DE/DX = 0.0 ! ! A36 A(16,15,17) 131.8455 -DE/DX = 0.0 ! ! A37 A(16,15,19) 111.208 -DE/DX = 0.0 ! ! A38 A(17,15,19) 109.2041 -DE/DX = 0.0 ! ! A39 A(7,17,15) 107.7658 -DE/DX = 0.0 ! ! A40 A(7,17,18) 87.8174 -DE/DX = 0.0 ! ! A41 A(7,17,20) 102.6237 -DE/DX = 0.0 ! ! A42 A(15,17,18) 131.852 -DE/DX = 0.0 ! ! A43 A(15,17,20) 109.2072 -DE/DX = 0.0 ! ! A44 A(18,17,20) 111.2129 -DE/DX = 0.0 ! ! A45 A(15,19,21) 107.402 -DE/DX = 0.0 ! ! A46 A(17,20,21) 107.4015 -DE/DX = 0.0 ! ! A47 A(19,21,20) 106.6736 -DE/DX = 0.0 ! ! A48 A(19,21,22) 108.2058 -DE/DX = 0.0 ! ! A49 A(19,21,23) 108.7402 -DE/DX = 0.0 ! ! A50 A(20,21,22) 108.2062 -DE/DX = 0.0 ! ! A51 A(20,21,23) 108.7389 -DE/DX = 0.0 ! ! A52 A(22,21,23) 115.8999 -DE/DX = 0.0 ! ! A53 A(11,23,13) 61.4346 -DE/DX = 0.0 ! ! A54 A(11,23,21) 103.8185 -DE/DX = 0.0 ! ! A55 A(13,23,21) 103.8079 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -0.0006 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) 170.1643 -DE/DX = 0.0 ! ! D3 D(7,1,2,4) -170.1718 -DE/DX = 0.0 ! ! D4 D(7,1,2,5) -0.007 -DE/DX = 0.0 ! ! D5 D(2,1,7,8) 169.2618 -DE/DX = 0.0 ! ! D6 D(2,1,7,12) -35.2863 -DE/DX = 0.0 ! ! D7 D(2,1,7,17) 66.4591 -DE/DX = 0.0 ! ! D8 D(3,1,7,8) -0.8054 -DE/DX = 0.0 ! ! D9 D(3,1,7,12) 154.6465 -DE/DX = 0.0 ! ! D10 D(3,1,7,17) -103.6081 -DE/DX = 0.0 ! ! D11 D(1,2,5,6) -169.2722 -DE/DX = 0.0 ! ! D12 D(1,2,5,9) 35.2996 -DE/DX = 0.0 ! ! D13 D(1,2,5,15) -66.4648 -DE/DX = 0.0 ! ! D14 D(4,2,5,6) 0.7885 -DE/DX = 0.0 ! ! D15 D(4,2,5,9) -154.6397 -DE/DX = 0.0 ! ! D16 D(4,2,5,15) 103.5959 -DE/DX = 0.0 ! ! D17 D(2,5,9,10) 87.5651 -DE/DX = 0.0 ! ! D18 D(2,5,9,11) -157.5448 -DE/DX = 0.0 ! ! D19 D(2,5,9,12) -33.6268 -DE/DX = 0.0 ! ! D20 D(6,5,9,10) -69.2359 -DE/DX = 0.0 ! ! D21 D(6,5,9,11) 45.6543 -DE/DX = 0.0 ! ! D22 D(6,5,9,12) 169.5723 -DE/DX = 0.0 ! ! D23 D(15,5,9,10) -171.5792 -DE/DX = 0.0 ! ! D24 D(15,5,9,11) -56.6891 -DE/DX = 0.0 ! ! D25 D(15,5,9,12) 67.2289 -DE/DX = 0.0 ! ! D26 D(2,5,15,16) -75.2792 -DE/DX = 0.0 ! ! D27 D(2,5,15,17) 58.266 -DE/DX = 0.0 ! ! D28 D(2,5,15,19) 173.4657 -DE/DX = 0.0 ! ! D29 D(6,5,15,16) 46.8493 -DE/DX = 0.0 ! ! D30 D(6,5,15,17) -179.6054 -DE/DX = 0.0 ! ! D31 D(6,5,15,19) -64.4057 -DE/DX = 0.0 ! ! D32 D(9,5,15,16) 163.2679 -DE/DX = 0.0 ! ! D33 D(9,5,15,17) -63.1868 -DE/DX = 0.0 ! ! D34 D(9,5,15,19) 52.0129 -DE/DX = 0.0 ! ! D35 D(1,7,12,9) 33.6134 -DE/DX = 0.0 ! ! D36 D(1,7,12,13) 157.5289 -DE/DX = 0.0 ! ! D37 D(1,7,12,14) -87.5807 -DE/DX = 0.0 ! ! D38 D(8,7,12,9) -169.5651 -DE/DX = 0.0 ! ! D39 D(8,7,12,13) -45.6496 -DE/DX = 0.0 ! ! D40 D(8,7,12,14) 69.2408 -DE/DX = 0.0 ! ! D41 D(17,7,12,9) -67.2258 -DE/DX = 0.0 ! ! D42 D(17,7,12,13) 56.6897 -DE/DX = 0.0 ! ! D43 D(17,7,12,14) 171.5801 -DE/DX = 0.0 ! ! D44 D(1,7,17,15) -58.2573 -DE/DX = 0.0 ! ! D45 D(1,7,17,18) 75.2872 -DE/DX = 0.0 ! ! D46 D(1,7,17,20) -173.4571 -DE/DX = 0.0 ! ! D47 D(8,7,17,15) 179.6183 -DE/DX = 0.0 ! ! D48 D(8,7,17,18) -46.8372 -DE/DX = 0.0 ! ! D49 D(8,7,17,20) 64.4185 -DE/DX = 0.0 ! ! D50 D(12,7,17,15) 63.1967 -DE/DX = 0.0 ! ! D51 D(12,7,17,18) -163.2588 -DE/DX = 0.0 ! ! D52 D(12,7,17,20) -52.0031 -DE/DX = 0.0 ! ! D53 D(5,9,11,23) 98.6376 -DE/DX = 0.0 ! ! D54 D(10,9,11,23) -145.1023 -DE/DX = 0.0 ! ! D55 D(12,9,11,23) -26.5623 -DE/DX = 0.0 ! ! D56 D(5,9,12,7) 0.0071 -DE/DX = 0.0 ! ! D57 D(5,9,12,13) -123.5294 -DE/DX = 0.0 ! ! D58 D(5,9,12,14) 120.2688 -DE/DX = 0.0 ! ! D59 D(10,9,12,7) -120.2511 -DE/DX = 0.0 ! ! D60 D(10,9,12,13) 116.2125 -DE/DX = 0.0 ! ! D61 D(10,9,12,14) 0.0106 -DE/DX = 0.0 ! ! D62 D(11,9,12,7) 123.5469 -DE/DX = 0.0 ! ! D63 D(11,9,12,13) 0.0105 -DE/DX = 0.0 ! ! D64 D(11,9,12,14) -116.1913 -DE/DX = 0.0 ! ! D65 D(9,11,23,13) 29.1306 -DE/DX = 0.0 ! ! D66 D(9,11,23,21) -69.2608 -DE/DX = 0.0 ! ! D67 D(7,12,13,23) -98.6602 -DE/DX = 0.0 ! ! D68 D(9,12,13,23) 26.5373 -DE/DX = 0.0 ! ! D69 D(14,12,13,23) 145.0776 -DE/DX = 0.0 ! ! D70 D(12,13,23,11) -29.1189 -DE/DX = 0.0 ! ! D71 D(12,13,23,21) 69.2901 -DE/DX = 0.0 ! ! D72 D(5,15,17,7) -0.0055 -DE/DX = 0.0 ! ! D73 D(5,15,17,18) -103.4976 -DE/DX = 0.0 ! ! D74 D(5,15,17,20) 110.7659 -DE/DX = 0.0 ! ! D75 D(16,15,17,7) 103.511 -DE/DX = 0.0 ! ! D76 D(16,15,17,18) 0.019 -DE/DX = 0.0 ! ! D77 D(16,15,17,20) -145.7175 -DE/DX = 0.0 ! ! D78 D(19,15,17,7) -110.783 -DE/DX = 0.0 ! ! D79 D(19,15,17,18) 145.725 -DE/DX = 0.0 ! ! D80 D(19,15,17,20) -0.0116 -DE/DX = 0.0 ! ! D81 D(5,15,19,21) -112.0882 -DE/DX = 0.0 ! ! D82 D(16,15,19,21) 155.3085 -DE/DX = 0.0 ! ! D83 D(17,15,19,21) 2.0666 -DE/DX = 0.0 ! ! D84 D(7,17,20,21) 112.1026 -DE/DX = 0.0 ! ! D85 D(15,17,20,21) -2.0482 -DE/DX = 0.0 ! ! D86 D(18,17,20,21) -155.3147 -DE/DX = 0.0 ! ! D87 D(15,19,21,20) -3.2583 -DE/DX = 0.0 ! ! D88 D(15,19,21,22) -119.48 -DE/DX = 0.0 ! ! D89 D(15,19,21,23) 113.8545 -DE/DX = 0.0 ! ! D90 D(17,20,21,19) 3.2514 -DE/DX = 0.0 ! ! D91 D(17,20,21,22) 119.4729 -DE/DX = 0.0 ! ! D92 D(17,20,21,23) -113.8622 -DE/DX = 0.0 ! ! D93 D(19,21,23,11) -26.1654 -DE/DX = 0.0 ! ! D94 D(19,21,23,13) -89.6386 -DE/DX = 0.0 ! ! D95 D(20,21,23,11) 89.6219 -DE/DX = 0.0 ! ! D96 D(20,21,23,13) 26.1487 -DE/DX = 0.0 ! ! D97 D(22,21,23,11) -148.272 -DE/DX = 0.0 ! ! 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FARTHER, IT IS BY STANDING ON THE SHOULDERS OF GIANTS. -- SIR ISAAC NEWTON Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 25 15:39:37 2018.