Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5584. 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. 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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 05-Dec-2013 ****************************************** %chk=H:\Comp lab - physical\Part 2\SB_ENDO_TS_GUESS_2.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity --------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=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=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------------------------------ Endo TS optimization and freq. computation - B3LYP, 6-31G(d) ------------------------------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.84608 -0.69741 1.43654 C 0.84635 0.69979 1.43572 C 1.30348 1.35751 0.2959 C 2.40154 0.76108 -0.51671 C 2.40211 -0.76178 -0.51498 C 1.30334 -1.35671 0.29768 C -0.27705 -0.70403 -1.02612 C -0.27765 0.70445 -1.02614 C -1.46749 1.13923 -0.24312 O -2.15495 -0.00071 0.21853 C -1.46656 -1.14001 -0.24337 O -1.95041 2.21896 0.05815 O -1.94862 -2.2202 0.05762 H 0.34892 -1.25274 2.24637 H 0.34957 1.25626 2.24499 H 1.15368 2.44451 0.19 H 3.37625 1.12986 -0.08999 H 2.35177 1.14287 -1.57104 H 3.3764 -1.12918 -0.08611 H 2.35381 -1.14593 -1.56851 H 1.15292 -2.44374 0.19303 H 0.14268 -1.34846 -1.80262 H 0.14087 1.34947 -1.80289 Add virtual bond connecting atoms C7 and C6 Dist= 4.09D+00. Add virtual bond connecting atoms C8 and C3 Dist= 4.09D+00. Add virtual bond connecting atoms H22 and H20 Dist= 4.22D+00. Add virtual bond connecting atoms H23 and H18 Dist= 4.22D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3972 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3931 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.1006 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3931 calculate D2E/DX2 analytically ! ! R5 R(2,15) 1.1006 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4906 calculate D2E/DX2 analytically ! ! R7 R(3,8) 2.162 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.1024 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5229 calculate D2E/DX2 analytically ! ! R10 R(4,17) 1.1261 calculate D2E/DX2 analytically ! ! R11 R(4,18) 1.1224 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.4905 calculate D2E/DX2 analytically ! ! R13 R(5,19) 1.1261 calculate D2E/DX2 analytically ! ! R14 R(5,20) 1.1224 calculate D2E/DX2 analytically ! ! R15 R(6,7) 2.1624 calculate D2E/DX2 analytically ! ! R16 R(6,21) 1.1024 calculate D2E/DX2 analytically ! ! R17 R(7,8) 1.4085 calculate D2E/DX2 analytically ! ! R18 R(7,11) 1.4892 calculate D2E/DX2 analytically ! ! R19 R(7,22) 1.0929 calculate D2E/DX2 analytically ! ! R20 R(8,9) 1.4893 calculate D2E/DX2 analytically ! ! R21 R(8,23) 1.093 calculate D2E/DX2 analytically ! ! R22 R(9,10) 1.409 calculate D2E/DX2 analytically ! ! R23 R(9,12) 1.2206 calculate D2E/DX2 analytically ! ! R24 R(10,11) 1.409 calculate D2E/DX2 analytically ! ! R25 R(11,13) 1.2206 calculate D2E/DX2 analytically ! ! R26 R(18,23) 2.2326 calculate D2E/DX2 analytically ! ! R27 R(20,22) 2.2327 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.2102 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 120.3361 calculate D2E/DX2 analytically ! ! A3 A(6,1,14) 120.7297 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.2076 calculate D2E/DX2 analytically ! ! A5 A(1,2,15) 120.3367 calculate D2E/DX2 analytically ! ! A6 A(3,2,15) 120.7305 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.9247 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 96.7606 calculate D2E/DX2 analytically ! ! A9 A(2,3,16) 119.9697 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 94.8486 calculate D2E/DX2 analytically ! ! A11 A(4,3,16) 116.2505 calculate D2E/DX2 analytically ! ! A12 A(8,3,16) 98.0323 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 113.5654 calculate D2E/DX2 analytically ! ! A14 A(3,4,17) 107.4584 calculate D2E/DX2 analytically ! ! A15 A(3,4,18) 110.0789 calculate D2E/DX2 analytically ! ! A16 A(5,4,17) 109.0702 calculate D2E/DX2 analytically ! ! A17 A(5,4,18) 109.9517 calculate D2E/DX2 analytically ! ! A18 A(17,4,18) 106.4347 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 113.5455 calculate D2E/DX2 analytically ! ! A20 A(4,5,19) 109.0872 calculate D2E/DX2 analytically ! ! A21 A(4,5,20) 109.948 calculate D2E/DX2 analytically ! ! A22 A(6,5,19) 107.4529 calculate D2E/DX2 analytically ! ! A23 A(6,5,20) 110.0858 calculate D2E/DX2 analytically ! ! A24 A(19,5,20) 106.4418 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 119.9195 calculate D2E/DX2 analytically ! ! A26 A(1,6,7) 96.7614 calculate D2E/DX2 analytically ! ! A27 A(1,6,21) 119.9662 calculate D2E/DX2 analytically ! ! A28 A(5,6,7) 94.848 calculate D2E/DX2 analytically ! ! A29 A(5,6,21) 116.258 calculate D2E/DX2 analytically ! ! A30 A(7,6,21) 98.0353 calculate D2E/DX2 analytically ! ! A31 A(6,7,8) 107.5862 calculate D2E/DX2 analytically ! ! A32 A(6,7,11) 99.9986 calculate D2E/DX2 analytically ! ! A33 A(6,7,22) 88.6416 calculate D2E/DX2 analytically ! ! A34 A(8,7,11) 107.0034 calculate D2E/DX2 analytically ! ! A35 A(8,7,22) 126.1432 calculate D2E/DX2 analytically ! ! A36 A(11,7,22) 120.5042 calculate D2E/DX2 analytically ! ! A37 A(3,8,7) 107.5626 calculate D2E/DX2 analytically ! ! A38 A(3,8,9) 100.0556 calculate D2E/DX2 analytically ! ! A39 A(3,8,23) 88.6401 calculate D2E/DX2 analytically ! ! A40 A(7,8,9) 106.994 calculate D2E/DX2 analytically ! ! A41 A(7,8,23) 126.1578 calculate D2E/DX2 analytically ! ! A42 A(9,8,23) 120.4847 calculate D2E/DX2 analytically ! ! A43 A(8,9,10) 109.0199 calculate D2E/DX2 analytically ! ! A44 A(8,9,12) 134.7597 calculate D2E/DX2 analytically ! ! A45 A(10,9,12) 116.2182 calculate D2E/DX2 analytically ! ! A46 A(9,10,11) 107.9633 calculate D2E/DX2 analytically ! ! A47 A(7,11,10) 109.0164 calculate D2E/DX2 analytically ! ! A48 A(7,11,13) 134.7626 calculate D2E/DX2 analytically ! ! A49 A(10,11,13) 116.2188 calculate D2E/DX2 analytically ! ! A50 A(4,18,23) 99.9584 calculate D2E/DX2 analytically ! ! A51 A(5,20,22) 99.909 calculate D2E/DX2 analytically ! ! A52 A(7,22,20) 104.6177 calculate D2E/DX2 analytically ! ! A53 A(8,23,18) 104.5242 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0195 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,15) 170.3351 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) -170.3042 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,15) 0.0114 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 33.7065 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) -65.8732 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,21) -169.2197 calculate D2E/DX2 analytically ! ! D8 D(14,1,6,5) -156.0094 calculate D2E/DX2 analytically ! ! D9 D(14,1,6,7) 104.4108 calculate D2E/DX2 analytically ! ! D10 D(14,1,6,21) 1.0643 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -33.6917 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,8) 65.8893 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,16) 169.2326 calculate D2E/DX2 analytically ! ! D14 D(15,2,3,4) 156.0324 calculate D2E/DX2 analytically ! ! D15 D(15,2,3,8) -104.3867 calculate D2E/DX2 analytically ! ! D16 D(15,2,3,16) -1.0433 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 32.1798 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,17) -88.5402 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,18) 155.9455 calculate D2E/DX2 analytically ! ! D20 D(8,3,4,5) -68.4897 calculate D2E/DX2 analytically ! ! D21 D(8,3,4,17) 170.7903 calculate D2E/DX2 analytically ! ! D22 D(8,3,4,18) 55.276 calculate D2E/DX2 analytically ! ! D23 D(16,3,4,5) -169.9208 calculate D2E/DX2 analytically ! ! D24 D(16,3,4,17) 69.3592 calculate D2E/DX2 analytically ! ! D25 D(16,3,4,18) -46.1551 calculate D2E/DX2 analytically ! ! D26 D(2,3,8,7) -57.5843 calculate D2E/DX2 analytically ! ! D27 D(2,3,8,9) 53.9752 calculate D2E/DX2 analytically ! ! D28 D(2,3,8,23) 174.7163 calculate D2E/DX2 analytically ! ! D29 D(4,3,8,7) 63.3606 calculate D2E/DX2 analytically ! ! D30 D(4,3,8,9) 174.9202 calculate D2E/DX2 analytically ! ! D31 D(4,3,8,23) -64.3388 calculate D2E/DX2 analytically ! ! D32 D(16,3,8,7) -179.2359 calculate D2E/DX2 analytically ! ! D33 D(16,3,8,9) -67.6764 calculate D2E/DX2 analytically ! ! D34 D(16,3,8,23) 53.0647 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 0.0724 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,19) -119.7279 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,20) 123.899 calculate D2E/DX2 analytically ! ! D38 D(17,4,5,6) 119.8807 calculate D2E/DX2 analytically ! ! D39 D(17,4,5,19) 0.0804 calculate D2E/DX2 analytically ! ! D40 D(17,4,5,20) -116.2927 calculate D2E/DX2 analytically ! ! D41 D(18,4,5,6) -123.7625 calculate D2E/DX2 analytically ! ! D42 D(18,4,5,19) 116.4372 calculate D2E/DX2 analytically ! ! D43 D(18,4,5,20) 0.0641 calculate D2E/DX2 analytically ! ! D44 D(3,4,18,23) -33.7356 calculate D2E/DX2 analytically ! ! D45 D(5,4,18,23) 92.1056 calculate D2E/DX2 analytically ! ! D46 D(17,4,18,23) -149.8941 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,1) -32.2883 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,7) 68.3808 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,21) 169.8165 calculate D2E/DX2 analytically ! ! D50 D(19,5,6,1) 88.4368 calculate D2E/DX2 analytically ! ! D51 D(19,5,6,7) -170.8941 calculate D2E/DX2 analytically ! ! D52 D(19,5,6,21) -69.4584 calculate D2E/DX2 analytically ! ! D53 D(20,5,6,1) -156.0399 calculate D2E/DX2 analytically ! ! D54 D(20,5,6,7) -55.3708 calculate D2E/DX2 analytically ! ! D55 D(20,5,6,21) 46.0649 calculate D2E/DX2 analytically ! ! D56 D(4,5,20,22) -91.9503 calculate D2E/DX2 analytically ! ! D57 D(6,5,20,22) 33.8677 calculate D2E/DX2 analytically ! ! D58 D(19,5,20,22) 150.0272 calculate D2E/DX2 analytically ! ! D59 D(1,6,7,8) 57.4766 calculate D2E/DX2 analytically ! ! D60 D(1,6,7,11) -54.0773 calculate D2E/DX2 analytically ! ! D61 D(1,6,7,22) -174.834 calculate D2E/DX2 analytically ! ! D62 D(5,6,7,8) -63.4631 calculate D2E/DX2 analytically ! ! D63 D(5,6,7,11) -175.017 calculate D2E/DX2 analytically ! ! D64 D(5,6,7,22) 64.2263 calculate D2E/DX2 analytically ! ! D65 D(21,6,7,8) 179.1254 calculate D2E/DX2 analytically ! ! D66 D(21,6,7,11) 67.5715 calculate D2E/DX2 analytically ! ! D67 D(21,6,7,22) -53.1852 calculate D2E/DX2 analytically ! ! D68 D(6,7,8,3) 0.0603 calculate D2E/DX2 analytically ! ! D69 D(6,7,8,9) -106.6917 calculate D2E/DX2 analytically ! ! D70 D(6,7,8,23) 101.6238 calculate D2E/DX2 analytically ! ! D71 D(11,7,8,3) 106.7617 calculate D2E/DX2 analytically ! ! D72 D(11,7,8,9) 0.0097 calculate D2E/DX2 analytically ! ! D73 D(11,7,8,23) -151.6748 calculate D2E/DX2 analytically ! ! D74 D(22,7,8,3) -101.5175 calculate D2E/DX2 analytically ! ! D75 D(22,7,8,9) 151.7305 calculate D2E/DX2 analytically ! ! D76 D(22,7,8,23) 0.046 calculate D2E/DX2 analytically ! ! D77 D(6,7,11,10) 111.674 calculate D2E/DX2 analytically ! ! D78 D(6,7,11,13) -68.903 calculate D2E/DX2 analytically ! ! D79 D(8,7,11,10) -0.334 calculate D2E/DX2 analytically ! ! D80 D(8,7,11,13) 179.089 calculate D2E/DX2 analytically ! ! D81 D(22,7,11,10) -153.9714 calculate D2E/DX2 analytically ! ! D82 D(22,7,11,13) 25.4515 calculate D2E/DX2 analytically ! ! D83 D(6,7,22,20) -38.7328 calculate D2E/DX2 analytically ! ! D84 D(8,7,22,20) 72.1792 calculate D2E/DX2 analytically ! ! D85 D(11,7,22,20) -139.5456 calculate D2E/DX2 analytically ! ! D86 D(3,8,9,10) -111.6846 calculate D2E/DX2 analytically ! ! D87 D(3,8,9,12) 68.8962 calculate D2E/DX2 analytically ! ! D88 D(7,8,9,10) 0.3176 calculate D2E/DX2 analytically ! ! D89 D(7,8,9,12) -179.1017 calculate D2E/DX2 analytically ! ! D90 D(23,8,9,10) 153.9326 calculate D2E/DX2 analytically ! ! D91 D(23,8,9,12) -25.4867 calculate D2E/DX2 analytically ! ! D92 D(3,8,23,18) 38.8381 calculate D2E/DX2 analytically ! ! D93 D(7,8,23,18) -72.0465 calculate D2E/DX2 analytically ! ! D94 D(9,8,23,18) 139.7147 calculate D2E/DX2 analytically ! ! D95 D(8,9,10,11) -0.5268 calculate D2E/DX2 analytically ! ! D96 D(12,9,10,11) 179.0136 calculate D2E/DX2 analytically ! ! D97 D(9,10,11,7) 0.5328 calculate D2E/DX2 analytically ! ! D98 D(9,10,11,13) -179.0105 calculate D2E/DX2 analytically ! ! D99 D(4,18,23,8) -20.2197 calculate D2E/DX2 analytically ! ! D100 D(5,20,22,7) 20.0206 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.846078 -0.697414 1.436540 2 6 0 0.846346 0.699788 1.435717 3 6 0 1.303483 1.357507 0.295896 4 6 0 2.401543 0.761076 -0.516705 5 6 0 2.402114 -0.761782 -0.514980 6 6 0 1.303337 -1.356706 0.297683 7 6 0 -0.277054 -0.704033 -1.026122 8 6 0 -0.277646 0.704448 -1.026141 9 6 0 -1.467492 1.139227 -0.243122 10 8 0 -2.154951 -0.000707 0.218526 11 6 0 -1.466557 -1.140006 -0.243365 12 8 0 -1.950405 2.218960 0.058146 13 8 0 -1.948617 -2.220199 0.057624 14 1 0 0.348918 -1.252737 2.246373 15 1 0 0.349566 1.256263 2.244985 16 1 0 1.153681 2.444508 0.190002 17 1 0 3.376252 1.129858 -0.089992 18 1 0 2.351771 1.142871 -1.571041 19 1 0 3.376399 -1.129180 -0.086109 20 1 0 2.353808 -1.145927 -1.568514 21 1 0 1.152916 -2.443737 0.193031 22 1 0 0.142684 -1.348459 -1.802615 23 1 0 0.140873 1.349469 -1.802889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397202 0.000000 3 C 2.394366 1.393112 0.000000 4 C 2.891683 2.496867 1.490566 0.000000 5 C 2.496762 2.891681 2.521090 1.522859 0.000000 6 C 1.393107 2.394395 2.714214 2.520771 1.490526 7 C 2.706690 3.048507 2.914751 3.095308 2.728102 8 C 3.048405 2.706312 2.161998 2.727780 3.097132 9 C 3.398105 2.892309 2.831340 3.897086 4.319907 10 O 3.312874 3.313613 3.716382 4.677875 4.678045 11 C 2.892447 3.399070 3.768487 4.318683 3.896594 12 O 4.269136 3.468054 3.374376 4.625509 5.306385 13 O 3.468516 4.270513 4.840755 5.304879 4.624253 14 H 1.100628 2.171854 3.395428 3.987896 3.475877 15 H 2.171857 1.100622 2.172362 3.476025 3.987840 16 H 3.394135 2.165712 1.102373 2.211456 3.512247 17 H 3.474335 2.985494 2.120638 1.126118 2.169761 18 H 3.833967 3.391640 2.151843 1.122439 2.178417 19 H 2.984528 3.473075 3.259834 2.169983 1.126119 20 H 3.391867 3.834646 3.293386 2.178357 1.122424 21 H 2.165666 3.394113 3.805615 3.511926 2.211504 22 H 3.377980 3.895799 3.615723 3.347558 2.665937 23 H 3.896273 3.377624 2.399297 2.666665 3.351015 6 7 8 9 10 6 C 0.000000 7 C 2.162424 0.000000 8 C 2.915540 1.408481 0.000000 9 C 3.768242 2.329772 1.489257 0.000000 10 O 3.715475 2.360151 2.360236 1.408960 0.000000 11 C 2.830548 1.489194 2.329862 2.279233 1.408983 12 O 4.840413 3.538309 2.503507 1.220570 2.234834 13 O 3.373196 2.503475 3.538397 3.407003 2.234862 14 H 2.172353 3.376706 3.864260 3.901080 3.456747 15 H 3.395478 3.864654 3.376116 3.083192 3.458195 16 H 3.805683 3.665961 2.560373 2.960051 4.114236 17 H 3.260409 4.193583 3.795829 4.846173 5.653987 18 H 3.292298 3.258637 2.720839 4.043532 4.982054 19 H 2.120531 3.796326 4.194985 5.351038 5.653502 20 H 2.151885 2.722296 3.262301 4.645528 4.983367 21 H 1.102368 2.560804 3.666600 4.460314 4.112302 22 H 2.399674 1.092889 2.234730 3.348622 3.343736 23 H 3.617611 2.234927 1.092954 2.250314 3.343636 11 12 13 14 15 11 C 0.000000 12 O 3.407003 0.000000 13 O 1.220571 4.439159 0.000000 14 H 3.083416 4.704031 3.317419 0.000000 15 H 3.902857 3.316462 4.706589 2.509000 0.000000 16 H 4.461188 3.115061 5.603683 4.306498 2.506289 17 H 5.350571 5.438875 6.292766 4.505565 3.824778 18 H 4.642616 4.724504 5.697028 4.931836 4.310886 19 H 4.845521 6.293305 5.437534 3.823791 4.504004 20 H 4.043667 5.700415 4.723266 4.310958 4.932573 21 H 2.958343 5.602637 3.112525 2.506214 4.306494 22 H 2.250415 4.535409 2.931546 4.055367 4.817722 23 H 3.348646 2.931366 4.535417 4.817809 4.054322 16 17 18 19 20 16 H 0.000000 17 H 2.597407 0.000000 18 H 2.496187 1.800899 0.000000 19 H 4.217577 2.259041 2.901224 0.000000 20 H 4.174195 2.900106 2.288800 1.800971 0.000000 21 H 4.888246 4.218282 4.172884 2.598048 2.495895 22 H 4.402185 4.419400 3.337726 3.667614 2.232687 23 H 2.489278 3.667414 2.232601 4.422631 3.343503 21 22 23 21 H 0.000000 22 H 2.490543 0.000000 23 H 4.404128 2.697929 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.846078 0.697414 1.436540 2 6 0 -0.846346 -0.699788 1.435717 3 6 0 -1.303483 -1.357507 0.295896 4 6 0 -2.401543 -0.761076 -0.516705 5 6 0 -2.402114 0.761782 -0.514980 6 6 0 -1.303337 1.356706 0.297683 7 6 0 0.277054 0.704033 -1.026122 8 6 0 0.277646 -0.704448 -1.026141 9 6 0 1.467492 -1.139227 -0.243122 10 8 0 2.154951 0.000707 0.218526 11 6 0 1.466557 1.140006 -0.243365 12 8 0 1.950405 -2.218960 0.058146 13 8 0 1.948617 2.220199 0.057624 14 1 0 -0.348918 1.252737 2.246373 15 1 0 -0.349566 -1.256263 2.244985 16 1 0 -1.153681 -2.444508 0.190002 17 1 0 -3.376252 -1.129859 -0.089992 18 1 0 -2.351771 -1.142871 -1.571041 19 1 0 -3.376399 1.129179 -0.086109 20 1 0 -2.353808 1.145927 -1.568514 21 1 0 -1.152916 2.443737 0.193031 22 1 0 -0.142684 1.348459 -1.802615 23 1 0 -0.140873 -1.349469 -1.802889 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578279 0.8580561 0.6509425 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 817.5100599936 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.82D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.671586403 A.U. after 16 cycles NFock= 16 Conv=0.35D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.05D-01 1.49D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 8.90D-02 8.83D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 9.53D-04 4.30D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.81D-06 4.23D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 7.01D-09 1.31D-05. 54 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 6.76D-12 3.29D-07. 13 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 7.30D-15 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 9.44D-16 Solved reduced A of dimension 397 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19841 -19.14154 -19.14152 -10.32382 -10.32380 Alpha occ. eigenvalues -- -10.23794 -10.23790 -10.23271 -10.23220 -10.22242 Alpha occ. eigenvalues -- -10.22220 -10.21137 -10.21082 -1.11399 -1.04311 Alpha occ. eigenvalues -- -1.00115 -0.88519 -0.81591 -0.77801 -0.77769 Alpha occ. eigenvalues -- -0.68095 -0.64025 -0.62702 -0.60723 -0.57684 Alpha occ. eigenvalues -- -0.53904 -0.50093 -0.49578 -0.48874 -0.46702 Alpha occ. eigenvalues -- -0.46127 -0.45214 -0.43708 -0.43249 -0.42404 Alpha occ. eigenvalues -- -0.42108 -0.39533 -0.39229 -0.37645 -0.36894 Alpha occ. eigenvalues -- -0.36100 -0.34772 -0.30568 -0.29584 -0.26611 Alpha occ. eigenvalues -- -0.26137 -0.24773 Alpha virt. eigenvalues -- -0.06250 -0.05624 0.01072 0.04502 0.05224 Alpha virt. eigenvalues -- 0.08420 0.09718 0.09848 0.12429 0.13496 Alpha virt. eigenvalues -- 0.13557 0.14864 0.16614 0.16976 0.17184 Alpha virt. eigenvalues -- 0.19121 0.21458 0.21596 0.22232 0.25199 Alpha virt. eigenvalues -- 0.27484 0.28181 0.29997 0.31301 0.38223 Alpha virt. eigenvalues -- 0.39911 0.41623 0.44833 0.45190 0.46606 Alpha virt. eigenvalues -- 0.48351 0.50127 0.52744 0.53594 0.54224 Alpha virt. eigenvalues -- 0.55814 0.56412 0.57444 0.59504 0.61918 Alpha virt. eigenvalues -- 0.62182 0.64072 0.65036 0.65399 0.67186 Alpha virt. eigenvalues -- 0.69726 0.71831 0.73808 0.75507 0.77844 Alpha virt. eigenvalues -- 0.77930 0.78048 0.80655 0.81105 0.81904 Alpha virt. eigenvalues -- 0.82648 0.83118 0.83544 0.84204 0.85172 Alpha virt. eigenvalues -- 0.85873 0.86680 0.89545 0.89674 0.91168 Alpha virt. eigenvalues -- 0.93861 0.94790 0.98147 1.00026 1.02020 Alpha virt. eigenvalues -- 1.03841 1.05671 1.06832 1.07405 1.08327 Alpha virt. eigenvalues -- 1.13797 1.16523 1.18811 1.20709 1.23724 Alpha virt. eigenvalues -- 1.24803 1.34652 1.35158 1.35403 1.38809 Alpha virt. eigenvalues -- 1.41229 1.41823 1.42892 1.45459 1.49301 Alpha virt. eigenvalues -- 1.50450 1.53753 1.55060 1.63595 1.63901 Alpha virt. eigenvalues -- 1.67076 1.72686 1.74102 1.74505 1.75807 Alpha virt. eigenvalues -- 1.76635 1.79673 1.80885 1.81907 1.83501 Alpha virt. eigenvalues -- 1.83507 1.85631 1.86090 1.87631 1.90420 Alpha virt. eigenvalues -- 1.92795 1.94044 1.97982 1.99228 2.02160 Alpha virt. eigenvalues -- 2.03920 2.04556 2.06167 2.07390 2.11828 Alpha virt. eigenvalues -- 2.12723 2.14605 2.21585 2.21690 2.26782 Alpha virt. eigenvalues -- 2.26862 2.28639 2.30128 2.32539 2.34739 Alpha virt. eigenvalues -- 2.38040 2.39141 2.41990 2.42170 2.44311 Alpha virt. eigenvalues -- 2.52347 2.57029 2.58448 2.62076 2.64501 Alpha virt. eigenvalues -- 2.65602 2.66217 2.67687 2.68543 2.70080 Alpha virt. eigenvalues -- 2.71774 2.76366 2.81119 2.87459 2.91522 Alpha virt. eigenvalues -- 2.99011 3.02163 3.10633 3.13159 3.21273 Alpha virt. eigenvalues -- 4.03962 4.09913 4.12339 4.18839 4.23805 Alpha virt. eigenvalues -- 4.36257 4.41475 4.42518 4.52070 4.54429 Alpha virt. eigenvalues -- 4.56298 4.76877 4.93631 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.902335 0.542552 -0.041448 -0.028844 -0.032829 0.524726 2 C 0.542552 4.902220 0.524780 -0.032802 -0.028797 -0.041464 3 C -0.041448 0.524780 4.996210 0.373107 -0.034036 -0.022783 4 C -0.028844 -0.032802 0.373107 5.076380 0.326594 -0.034024 5 C -0.032829 -0.028797 -0.034036 0.326594 5.076196 0.373136 6 C 0.524726 -0.041464 -0.022783 -0.034024 0.373136 4.996378 7 C -0.008356 -0.039015 -0.023954 -0.012879 -0.019726 0.126135 8 C -0.038979 -0.008381 0.126238 -0.019783 -0.012830 -0.023919 9 C -0.001312 -0.004633 -0.012083 0.001280 0.000132 0.000402 10 O 0.002528 0.002502 -0.001254 -0.000014 -0.000014 -0.001267 11 C -0.004644 -0.001304 0.000404 0.000131 0.001275 -0.012051 12 O 0.000150 -0.002484 -0.002198 0.000090 0.000000 0.000021 13 O -0.002488 0.000151 0.000021 0.000000 0.000091 -0.002212 14 H 0.371825 -0.043623 0.005405 -0.000099 0.004940 -0.046660 15 H -0.043627 0.371826 -0.046664 0.004941 -0.000100 0.005408 16 H 0.006227 -0.035906 0.365025 -0.045554 0.005079 0.000205 17 H 0.001892 -0.005285 -0.036534 0.371550 -0.033678 0.001869 18 H 0.000721 0.003854 -0.036352 0.364386 -0.033339 0.001788 19 H -0.005303 0.001898 0.001858 -0.033680 0.371573 -0.036575 20 H 0.003858 0.000719 0.001800 -0.033350 0.364422 -0.036321 21 H -0.035910 0.006227 0.000205 0.005083 -0.045546 0.365011 22 H 0.000253 0.000960 0.001358 -0.000570 -0.004214 -0.013885 23 H 0.000960 0.000251 -0.013892 -0.004236 -0.000563 0.001357 7 8 9 10 11 12 1 C -0.008356 -0.038979 -0.001312 0.002528 -0.004644 0.000150 2 C -0.039015 -0.008381 -0.004633 0.002502 -0.001304 -0.002484 3 C -0.023954 0.126238 -0.012083 -0.001254 0.000404 -0.002198 4 C -0.012879 -0.019783 0.001280 -0.000014 0.000131 0.000090 5 C -0.019726 -0.012830 0.000132 -0.000014 0.001275 0.000000 6 C 0.126135 -0.023919 0.000402 -0.001267 -0.012051 0.000021 7 C 5.427738 0.360497 -0.027019 -0.091154 0.303299 0.002923 8 C 0.360497 5.427781 0.303215 -0.091188 -0.026983 -0.066706 9 C -0.027019 0.303215 4.347915 0.219093 -0.026907 0.598585 10 O -0.091154 -0.091188 0.219093 8.345047 0.219028 -0.078197 11 C 0.303299 -0.026983 -0.026907 0.219028 4.347789 0.000585 12 O 0.002923 -0.066706 0.598585 -0.078197 0.000585 8.012509 13 O -0.066720 0.002924 0.000583 -0.078188 0.598594 -0.000041 14 H 0.000771 0.000054 -0.000083 -0.000332 0.001814 0.000002 15 H 0.000053 0.000767 0.001815 -0.000331 -0.000082 0.000361 16 H 0.001808 -0.017000 -0.000024 0.000080 -0.000036 0.002959 17 H 0.000194 0.002831 -0.000045 0.000000 0.000005 -0.000001 18 H 0.001532 -0.007591 0.000374 0.000000 -0.000031 0.000003 19 H 0.002831 0.000192 0.000005 0.000000 -0.000045 0.000000 20 H -0.007580 0.001524 -0.000031 0.000000 0.000372 0.000000 21 H -0.017008 0.001803 -0.000036 0.000080 -0.000020 0.000000 22 H 0.355228 -0.028816 0.003188 0.002135 -0.023732 -0.000026 23 H -0.028797 0.355220 -0.023729 0.002134 0.003183 0.000169 13 14 15 16 17 18 1 C -0.002488 0.371825 -0.043627 0.006227 0.001892 0.000721 2 C 0.000151 -0.043623 0.371826 -0.035906 -0.005285 0.003854 3 C 0.000021 0.005405 -0.046664 0.365025 -0.036534 -0.036352 4 C 0.000000 -0.000099 0.004941 -0.045554 0.371550 0.364386 5 C 0.000091 0.004940 -0.000100 0.005079 -0.033678 -0.033339 6 C -0.002212 -0.046660 0.005408 0.000205 0.001869 0.001788 7 C -0.066720 0.000771 0.000053 0.001808 0.000194 0.001532 8 C 0.002924 0.000054 0.000767 -0.017000 0.002831 -0.007591 9 C 0.000583 -0.000083 0.001815 -0.000024 -0.000045 0.000374 10 O -0.078188 -0.000332 -0.000331 0.000080 0.000000 0.000000 11 C 0.598594 0.001814 -0.000082 -0.000036 0.000005 -0.000031 12 O -0.000041 0.000002 0.000361 0.002959 -0.000001 0.000003 13 O 8.012559 0.000358 0.000002 0.000000 0.000000 0.000000 14 H 0.000358 0.551754 -0.005979 -0.000111 0.000003 0.000013 15 H 0.000002 -0.005979 0.551759 -0.006020 -0.000089 -0.000143 16 H 0.000000 -0.000111 -0.006020 0.555379 -0.001217 -0.001688 17 H 0.000000 0.000003 -0.000089 -0.001217 0.576389 -0.033848 18 H 0.000000 0.000013 -0.000143 -0.001688 -0.033848 0.596095 19 H -0.000001 -0.000088 0.000003 -0.000107 -0.012935 0.004490 20 H 0.000003 -0.000143 0.000013 -0.000168 0.004482 -0.011639 21 H 0.002982 -0.006022 -0.000111 0.000000 -0.000108 -0.000168 22 H 0.000168 -0.000099 0.000009 -0.000056 0.000019 -0.000404 23 H -0.000026 0.000009 -0.000099 -0.000491 0.000080 0.006161 19 20 21 22 23 1 C -0.005303 0.003858 -0.035910 0.000253 0.000960 2 C 0.001898 0.000719 0.006227 0.000960 0.000251 3 C 0.001858 0.001800 0.000205 0.001358 -0.013892 4 C -0.033680 -0.033350 0.005083 -0.000570 -0.004236 5 C 0.371573 0.364422 -0.045546 -0.004214 -0.000563 6 C -0.036575 -0.036321 0.365011 -0.013885 0.001357 7 C 0.002831 -0.007580 -0.017008 0.355228 -0.028797 8 C 0.000192 0.001524 0.001803 -0.028816 0.355220 9 C 0.000005 -0.000031 -0.000036 0.003188 -0.023729 10 O 0.000000 0.000000 0.000080 0.002135 0.002134 11 C -0.000045 0.000372 -0.000020 -0.023732 0.003183 12 O 0.000000 0.000000 0.000000 -0.000026 0.000169 13 O -0.000001 0.000003 0.002982 0.000168 -0.000026 14 H -0.000088 -0.000143 -0.006022 -0.000099 0.000009 15 H 0.000003 0.000013 -0.000111 0.000009 -0.000099 16 H -0.000107 -0.000168 0.000000 -0.000056 -0.000491 17 H -0.012935 0.004482 -0.000108 0.000019 0.000080 18 H 0.004490 -0.011639 -0.000168 -0.000404 0.006161 19 H 0.576406 -0.033846 -0.001208 0.000080 0.000019 20 H -0.033846 0.596012 -0.001702 0.006158 -0.000400 21 H -0.001208 -0.001702 0.555318 -0.000483 -0.000056 22 H 0.000080 0.006158 -0.000483 0.520899 -0.002787 23 H 0.000019 -0.000400 -0.000056 -0.002787 0.520840 Mulliken charges: 1 1 C -0.114284 2 C -0.114244 3 C -0.125214 4 C -0.277706 5 C -0.277764 6 C -0.125273 7 C -0.240801 8 C -0.240870 9 C 0.619316 10 O -0.450687 11 C 0.619356 12 O -0.468705 13 O -0.468760 14 H 0.166291 15 H 0.166288 16 H 0.171617 17 H 0.164425 18 H 0.145788 19 H 0.164433 20 H 0.145819 21 H 0.171668 22 H 0.184616 23 H 0.184692 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.052006 2 C 0.052044 3 C 0.046403 4 C 0.032507 5 C 0.032487 6 C 0.046395 7 C -0.056186 8 C -0.056178 9 C 0.619316 10 O -0.450687 11 C 0.619356 12 O -0.468705 13 O -0.468760 APT charges: 1 1 C -0.510449 2 C -0.510332 3 C -0.450657 4 C -0.992986 5 C -0.992909 6 C -0.450423 7 C -0.565808 8 C -0.565954 9 C -0.425870 10 O -0.074084 11 C -0.425816 12 O 0.397551 13 O 0.397416 14 H 0.517352 15 H 0.517474 16 H 0.506286 17 H 0.628434 18 H 0.409336 19 H 0.628220 20 H 0.409734 21 H 0.506094 22 H 0.523566 23 H 0.523825 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.006903 2 C 0.007142 3 C 0.055629 4 C 0.044784 5 C 0.045045 6 C 0.055671 7 C -0.042242 8 C -0.042129 9 C -0.425870 10 O -0.074084 11 C -0.425816 12 O 0.397551 13 O 0.397416 Electronic spatial extent (au): = 1899.8224 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.5278 Y= -0.0032 Z= -1.5911 Tot= 6.7189 Quadrupole moment (field-independent basis, Debye-Ang): XX= -82.4602 YY= -82.2014 ZZ= -69.3081 XY= -0.0009 XZ= -0.6223 YZ= 0.0037 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.4703 YY= -4.2115 ZZ= 8.6818 XY= -0.0009 XZ= -0.6223 YZ= 0.0037 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.4379 YYY= -0.0356 ZZZ= 1.9426 XYY= -27.9475 XXY= 0.0171 XXZ= -8.4527 XZZ= 8.4981 YZZ= -0.0009 YYZ= -1.8221 XYZ= 0.0020 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1280.3541 YYYY= -838.6597 ZZZZ= -357.5793 XXXY= 0.0476 XXXZ= -7.6643 YYYX= -0.0200 YYYZ= 0.0163 ZZZX= 15.3130 ZZZY= -0.0030 XXYY= -393.0590 XXZZ= -278.4857 YYZZ= -179.0843 XXYZ= 0.0128 YYXZ= -0.8553 ZZXY= -0.0137 N-N= 8.175100599936D+02 E-N=-3.062171923219D+03 KE= 6.068795733484D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 187.285 0.003 225.934 -13.725 0.000 167.640 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 0.002463808 0.003270594 0.021355195 2 6 0.002471261 -0.003249047 0.021372808 3 6 -0.019311187 0.012920650 -0.007549589 4 6 0.023821644 0.020377463 -0.014158484 5 6 0.023766944 -0.020368544 -0.014077494 6 6 -0.019315256 -0.012935758 -0.007522943 7 6 0.000733416 -0.010452154 0.001316318 8 6 0.000731974 0.010458929 0.001334368 9 6 -0.035770585 0.020562867 0.012696510 10 8 0.032199119 0.000017624 -0.011702572 11 6 -0.035743777 -0.020589928 0.012668749 12 8 0.024725310 -0.015887094 -0.015476911 13 8 0.024706297 0.015910426 -0.015467259 14 1 0.002364714 0.004866560 -0.008298628 15 1 0.002359741 -0.004874952 -0.008293133 16 1 0.002242458 -0.009139814 0.004313531 17 1 -0.013880192 -0.003036702 -0.007564766 18 1 0.003633572 -0.002411847 0.015859828 19 1 -0.013861925 0.003033981 -0.007592604 20 1 0.003613228 0.002438846 0.015857625 21 1 0.002239940 0.009140970 0.004295833 22 1 -0.007102701 0.004822044 0.003304271 23 1 -0.007087804 -0.004875115 0.003329346 ------------------------------------------------------------------- Cartesian Forces: Max 0.035770585 RMS 0.013971591 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027657562 RMS 0.005994533 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 --- -0.02770 0.00074 0.00163 0.00521 0.00707 Eigenvalues --- 0.00837 0.00992 0.01411 0.01429 0.01496 Eigenvalues --- 0.01503 0.01657 0.02010 0.02180 0.02631 Eigenvalues --- 0.02869 0.02874 0.03232 0.03658 0.03815 Eigenvalues --- 0.03883 0.04028 0.04149 0.04425 0.04576 Eigenvalues --- 0.05128 0.05737 0.06038 0.07039 0.07280 Eigenvalues --- 0.07938 0.09268 0.10660 0.11612 0.11947 Eigenvalues --- 0.12503 0.13134 0.15144 0.16613 0.22760 Eigenvalues --- 0.23067 0.23265 0.24434 0.25526 0.25683 Eigenvalues --- 0.26149 0.27746 0.28192 0.28936 0.29240 Eigenvalues --- 0.31307 0.32627 0.32737 0.32935 0.33000 Eigenvalues --- 0.33375 0.33452 0.34112 0.40276 0.41600 Eigenvalues --- 0.43904 0.80583 0.81746 Eigenvectors required to have negative eigenvalues: R7 R15 D11 D5 D17 1 0.51392 0.51363 0.15028 -0.15028 -0.14410 D47 D8 D14 D73 D75 1 0.14403 -0.14221 0.14220 -0.13970 0.13944 RFO step: Lambda0=1.519357665D-03 Lambda=-2.09674002D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.883 Iteration 1 RMS(Cart)= 0.02883743 RMS(Int)= 0.00070977 Iteration 2 RMS(Cart)= 0.00075184 RMS(Int)= 0.00018215 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00018215 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64033 -0.00318 0.00000 0.00715 0.00697 2.64730 R2 2.63259 0.01144 0.00000 -0.00270 -0.00278 2.62981 R3 2.07988 -0.00963 0.00000 -0.02313 -0.02313 2.05676 R4 2.63260 0.01145 0.00000 -0.00267 -0.00276 2.62984 R5 2.07987 -0.00963 0.00000 -0.02312 -0.02312 2.05675 R6 2.81676 0.01093 0.00000 0.03507 0.03501 2.85178 R7 4.08558 0.00069 0.00000 0.13902 0.13911 4.22469 R8 2.08318 -0.00973 0.00000 -0.02467 -0.02467 2.05851 R9 2.87779 0.01307 0.00000 0.04918 0.04925 2.92704 R10 2.12805 -0.01587 0.00000 -0.04738 -0.04738 2.08067 R11 2.12110 -0.01488 0.00000 -0.04524 -0.04530 2.07580 R12 2.81669 0.01093 0.00000 0.03509 0.03503 2.85172 R13 2.12806 -0.01587 0.00000 -0.04738 -0.04738 2.08068 R14 2.12107 -0.01488 0.00000 -0.04522 -0.04528 2.07579 R15 4.08639 0.00069 0.00000 0.13900 0.13908 4.22547 R16 2.08317 -0.00973 0.00000 -0.02467 -0.02467 2.05851 R17 2.66164 0.00582 0.00000 -0.02250 -0.02247 2.63918 R18 2.81417 -0.00873 0.00000 -0.01693 -0.01696 2.79721 R19 2.06526 -0.00733 0.00000 -0.01864 -0.01861 2.04665 R20 2.81429 -0.00872 0.00000 -0.01695 -0.01698 2.79731 R21 2.06538 -0.00736 0.00000 -0.01874 -0.01870 2.04668 R22 2.66255 -0.00563 0.00000 -0.01709 -0.01702 2.64552 R23 2.30654 -0.02766 0.00000 -0.03307 -0.03307 2.27347 R24 2.66259 -0.00562 0.00000 -0.01704 -0.01697 2.64562 R25 2.30654 -0.02765 0.00000 -0.03307 -0.03307 2.27347 R26 4.21900 0.00303 0.00000 0.05468 0.05470 4.27371 R27 4.21917 0.00303 0.00000 0.05490 0.05492 4.27409 A1 2.06316 0.00025 0.00000 0.00582 0.00567 2.06883 A2 2.10026 -0.00020 0.00000 -0.00427 -0.00453 2.09573 A3 2.10713 -0.00046 0.00000 -0.00719 -0.00742 2.09971 A4 2.06311 0.00025 0.00000 0.00585 0.00570 2.06881 A5 2.10027 -0.00020 0.00000 -0.00427 -0.00453 2.09574 A6 2.10715 -0.00046 0.00000 -0.00723 -0.00746 2.09969 A7 2.09308 0.00081 0.00000 0.00327 0.00348 2.09656 A8 1.68879 0.00434 0.00000 0.02082 0.02079 1.70958 A9 2.09387 -0.00046 0.00000 -0.00886 -0.00904 2.08483 A10 1.65542 -0.00217 0.00000 -0.01861 -0.01879 1.63663 A11 2.02895 -0.00143 0.00000 0.00397 0.00397 2.03292 A12 1.71099 0.00048 0.00000 0.00137 0.00161 1.71260 A13 1.98209 -0.00253 0.00000 -0.00892 -0.00900 1.97309 A14 1.87550 0.00025 0.00000 -0.00319 -0.00318 1.87233 A15 1.92124 0.00038 0.00000 0.00296 0.00303 1.92427 A16 1.90363 0.00196 0.00000 0.00613 0.00624 1.90988 A17 1.91902 0.00153 0.00000 0.01058 0.01047 1.92949 A18 1.85764 -0.00155 0.00000 -0.00787 -0.00789 1.84975 A19 1.98174 -0.00251 0.00000 -0.00871 -0.00879 1.97296 A20 1.90393 0.00193 0.00000 0.00592 0.00604 1.90997 A21 1.91895 0.00153 0.00000 0.01063 0.01053 1.92948 A22 1.87541 0.00026 0.00000 -0.00317 -0.00316 1.87225 A23 1.92136 0.00037 0.00000 0.00287 0.00295 1.92431 A24 1.85776 -0.00155 0.00000 -0.00788 -0.00791 1.84985 A25 2.09299 0.00080 0.00000 0.00320 0.00341 2.09640 A26 1.68880 0.00435 0.00000 0.02087 0.02084 1.70964 A27 2.09380 -0.00046 0.00000 -0.00879 -0.00898 2.08483 A28 1.65541 -0.00217 0.00000 -0.01863 -0.01881 1.63660 A29 2.02908 -0.00142 0.00000 0.00398 0.00398 2.03306 A30 1.71104 0.00048 0.00000 0.00132 0.00156 1.71260 A31 1.87773 0.00032 0.00000 -0.00390 -0.00391 1.87382 A32 1.74530 -0.00055 0.00000 -0.01343 -0.01341 1.73190 A33 1.54709 0.00039 0.00000 -0.00851 -0.00845 1.53864 A34 1.86756 0.00156 0.00000 0.00743 0.00728 1.87485 A35 2.20161 0.00101 0.00000 0.01175 0.01164 2.21326 A36 2.10319 -0.00286 0.00000 -0.00709 -0.00722 2.09598 A37 1.87732 0.00034 0.00000 -0.00373 -0.00374 1.87358 A38 1.74630 -0.00055 0.00000 -0.01350 -0.01348 1.73282 A39 1.54706 0.00038 0.00000 -0.00863 -0.00857 1.53849 A40 1.86740 0.00156 0.00000 0.00749 0.00734 1.87474 A41 2.20187 0.00100 0.00000 0.01162 0.01152 2.21339 A42 2.10285 -0.00286 0.00000 -0.00699 -0.00712 2.09574 A43 1.90276 -0.00738 0.00000 -0.01903 -0.01947 1.88329 A44 2.35200 -0.01750 0.00000 -0.05799 -0.05786 2.29414 A45 2.02839 0.02490 0.00000 0.07718 0.07730 2.10569 A46 1.88432 0.01162 0.00000 0.02257 0.02215 1.90647 A47 1.90270 -0.00738 0.00000 -0.01901 -0.01946 1.88324 A48 2.35205 -0.01749 0.00000 -0.05795 -0.05783 2.29422 A49 2.02840 0.02489 0.00000 0.07714 0.07725 2.10565 A50 1.74460 0.00200 0.00000 0.02234 0.02230 1.76690 A51 1.74374 0.00201 0.00000 0.02241 0.02237 1.76611 A52 1.82592 0.00030 0.00000 0.00544 0.00543 1.83135 A53 1.82429 0.00033 0.00000 0.00570 0.00569 1.82998 D1 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D2 2.97291 -0.00277 0.00000 -0.03806 -0.03820 2.93471 D3 -2.97237 0.00277 0.00000 0.03803 0.03817 -2.93420 D4 0.00020 0.00000 0.00000 -0.00003 -0.00003 0.00017 D5 0.58829 0.00352 0.00000 0.00234 0.00241 0.59070 D6 -1.14970 0.00326 0.00000 0.01092 0.01113 -1.13857 D7 -2.95344 0.00012 0.00000 -0.00132 -0.00117 -2.95461 D8 -2.72288 0.00076 0.00000 -0.03554 -0.03556 -2.75843 D9 1.82231 0.00051 0.00000 -0.02697 -0.02684 1.79548 D10 0.01858 -0.00263 0.00000 -0.03921 -0.03914 -0.02056 D11 -0.58803 -0.00352 0.00000 -0.00244 -0.00250 -0.59054 D12 1.14998 -0.00327 0.00000 -0.01100 -0.01122 1.13877 D13 2.95367 -0.00013 0.00000 0.00125 0.00110 2.95476 D14 2.72328 -0.00076 0.00000 0.03547 0.03548 2.75876 D15 -1.82189 -0.00051 0.00000 0.02690 0.02677 -1.79512 D16 -0.01821 0.00263 0.00000 0.03915 0.03908 0.02087 D17 0.56164 0.00255 0.00000 -0.00207 -0.00196 0.55968 D18 -1.54532 0.00150 0.00000 -0.00199 -0.00203 -1.54734 D19 2.72176 0.00300 0.00000 0.00757 0.00751 2.72927 D20 -1.19537 -0.00138 0.00000 -0.01587 -0.01561 -1.21098 D21 2.98085 -0.00244 0.00000 -0.01579 -0.01568 2.96518 D22 0.96475 -0.00094 0.00000 -0.00623 -0.00614 0.95861 D23 -2.96568 -0.00053 0.00000 -0.00848 -0.00836 -2.97403 D24 1.21055 -0.00158 0.00000 -0.00839 -0.00842 1.20213 D25 -0.80556 -0.00008 0.00000 0.00116 0.00112 -0.80444 D26 -1.00504 0.00234 0.00000 0.01452 0.01445 -0.99058 D27 0.94205 0.00393 0.00000 0.01600 0.01586 0.95790 D28 3.04937 0.00105 0.00000 0.00617 0.00616 3.05553 D29 1.10585 0.00350 0.00000 0.01788 0.01777 1.12362 D30 3.05293 0.00508 0.00000 0.01936 0.01917 3.07210 D31 -1.12292 0.00221 0.00000 0.00954 0.00947 -1.11345 D32 -3.12826 0.00168 0.00000 0.01840 0.01834 -3.10992 D33 -1.18118 0.00326 0.00000 0.01989 0.01974 -1.16143 D34 0.92615 0.00038 0.00000 0.01006 0.01004 0.93620 D35 0.00126 0.00000 0.00000 -0.00008 -0.00008 0.00118 D36 -2.08965 -0.00006 0.00000 0.00544 0.00541 -2.08423 D37 2.16245 -0.00017 0.00000 0.00551 0.00542 2.16787 D38 2.09231 0.00005 0.00000 -0.00561 -0.00559 2.08672 D39 0.00140 -0.00001 0.00000 -0.00010 -0.00010 0.00131 D40 -2.02969 -0.00012 0.00000 -0.00003 -0.00009 -2.02978 D41 -2.16006 0.00017 0.00000 -0.00558 -0.00549 -2.16556 D42 2.03221 0.00012 0.00000 -0.00006 0.00000 2.03221 D43 0.00112 0.00000 0.00000 0.00001 0.00001 0.00113 D44 -0.58880 -0.00025 0.00000 -0.01783 -0.01787 -0.60667 D45 1.60755 -0.00213 0.00000 -0.01961 -0.01973 1.58781 D46 -2.61615 0.00012 0.00000 -0.01123 -0.01131 -2.62746 D47 -0.56354 -0.00255 0.00000 0.00221 0.00210 -0.56144 D48 1.19347 0.00139 0.00000 0.01605 0.01578 1.20925 D49 2.96386 0.00053 0.00000 0.00858 0.00846 2.97232 D50 1.54351 -0.00151 0.00000 0.00201 0.00205 1.54556 D51 -2.98267 0.00243 0.00000 0.01585 0.01573 -2.96693 D52 -1.21228 0.00157 0.00000 0.00838 0.00841 -1.20387 D53 -2.72341 -0.00301 0.00000 -0.00760 -0.00754 -2.73095 D54 -0.96640 0.00093 0.00000 0.00624 0.00615 -0.96025 D55 0.80398 0.00007 0.00000 -0.00123 -0.00118 0.80281 D56 -1.60483 0.00211 0.00000 0.01933 0.01946 -1.58538 D57 0.59110 0.00025 0.00000 0.01781 0.01785 0.60895 D58 2.61847 -0.00012 0.00000 0.01118 0.01126 2.62973 D59 1.00316 -0.00235 0.00000 -0.01455 -0.01448 0.98867 D60 -0.94383 -0.00393 0.00000 -0.01595 -0.01580 -0.95963 D61 -3.05143 -0.00104 0.00000 -0.00606 -0.00604 -3.05747 D62 -1.10764 -0.00349 0.00000 -0.01785 -0.01773 -1.12537 D63 -3.05462 -0.00507 0.00000 -0.01924 -0.01905 -3.07367 D64 1.12096 -0.00219 0.00000 -0.00936 -0.00929 1.11167 D65 3.12633 -0.00168 0.00000 -0.01837 -0.01830 3.10803 D66 1.17934 -0.00326 0.00000 -0.01976 -0.01962 1.15972 D67 -0.92826 -0.00037 0.00000 -0.00988 -0.00986 -0.93812 D68 0.00105 0.00000 0.00000 0.00000 0.00000 0.00105 D69 -1.86212 -0.00017 0.00000 0.01361 0.01368 -1.84844 D70 1.77367 0.00126 0.00000 -0.00897 -0.00905 1.76462 D71 1.86334 0.00018 0.00000 -0.01362 -0.01369 1.84965 D72 0.00017 0.00000 0.00000 -0.00001 -0.00001 0.00016 D73 -2.64722 0.00143 0.00000 -0.02259 -0.02274 -2.66997 D74 -1.77181 -0.00125 0.00000 0.00888 0.00896 -1.76285 D75 2.64820 -0.00143 0.00000 0.02249 0.02264 2.67084 D76 0.00080 0.00000 0.00000 -0.00009 -0.00009 0.00072 D77 1.94908 -0.00104 0.00000 -0.03907 -0.03911 1.90997 D78 -1.20258 0.00098 0.00000 -0.01562 -0.01602 -1.21860 D79 -0.00583 -0.00165 0.00000 -0.03176 -0.03169 -0.03751 D80 3.12569 0.00036 0.00000 -0.00831 -0.00860 3.11709 D81 -2.68731 -0.00154 0.00000 -0.05881 -0.05855 -2.74586 D82 0.44421 0.00048 0.00000 -0.03536 -0.03546 0.40875 D83 -0.67601 -0.00031 0.00000 0.00990 0.00977 -0.66624 D84 1.25976 0.00065 0.00000 0.00138 0.00112 1.26089 D85 -2.43553 0.00035 0.00000 0.03122 0.03086 -2.40467 D86 -1.94926 0.00102 0.00000 0.03891 0.03895 -1.91031 D87 1.20247 -0.00100 0.00000 0.01543 0.01583 1.21830 D88 0.00554 0.00166 0.00000 0.03178 0.03171 0.03725 D89 -3.12591 -0.00036 0.00000 0.00830 0.00859 -3.11732 D90 2.68663 0.00154 0.00000 0.05882 0.05857 2.74520 D91 -0.44483 -0.00048 0.00000 0.03534 0.03545 -0.40937 D92 0.67785 0.00031 0.00000 -0.00999 -0.00986 0.66799 D93 -1.25745 -0.00067 0.00000 -0.00154 -0.00129 -1.25874 D94 2.43848 -0.00036 0.00000 -0.03146 -0.03110 2.40738 D95 -0.00919 -0.00276 0.00000 -0.05179 -0.05238 -0.06157 D96 3.12438 -0.00140 0.00000 -0.03397 -0.03305 3.09133 D97 0.00930 0.00276 0.00000 0.05178 0.05237 0.06167 D98 -3.12432 0.00140 0.00000 0.03398 0.03306 -3.09126 D99 -0.35290 0.00089 0.00000 0.00057 0.00085 -0.35206 D100 0.34942 -0.00089 0.00000 -0.00056 -0.00083 0.34859 Item Value Threshold Converged? Maximum Force 0.027658 0.000450 NO RMS Force 0.005995 0.000300 NO Maximum Displacement 0.131184 0.001800 NO RMS Displacement 0.028800 0.001200 NO Predicted change in Energy=-1.053623D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.878641 -0.699243 1.471978 2 6 0 0.878934 0.701645 1.471136 3 6 0 1.310905 1.365638 0.326930 4 6 0 2.408669 0.774162 -0.523032 5 6 0 2.409153 -0.774759 -0.521285 6 6 0 1.310712 -1.364804 0.328741 7 6 0 -0.317379 -0.698179 -1.051377 8 6 0 -0.317933 0.698413 -1.051348 9 6 0 -1.491814 1.140958 -0.265623 10 8 0 -2.136099 -0.000706 0.225665 11 6 0 -1.490953 -1.141820 -0.265910 12 8 0 -1.911595 2.239337 -0.011214 13 8 0 -1.909999 -2.240548 -0.011796 14 1 0 0.371555 -1.244111 2.266065 15 1 0 0.372218 1.247688 2.264650 16 1 0 1.155247 2.440296 0.240357 17 1 0 3.366252 1.141144 -0.122213 18 1 0 2.343412 1.158599 -1.549960 19 1 0 3.366413 -1.140329 -0.118399 20 1 0 2.345295 -1.161543 -1.547415 21 1 0 1.154500 -2.439474 0.243363 22 1 0 0.106280 -1.346918 -1.808101 23 1 0 0.104633 1.347639 -1.808284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400889 0.000000 3 C 2.400359 1.391652 0.000000 4 C 2.914099 2.514370 1.509095 0.000000 5 C 2.514213 2.913947 2.550866 1.548922 0.000000 6 C 1.391634 2.400357 2.730443 2.550726 1.509063 7 C 2.792451 3.123098 2.968228 3.142972 2.778639 8 C 3.122884 2.792029 2.235610 2.778347 3.144550 9 C 3.467658 2.971493 2.873471 3.926139 4.353490 10 O 3.336152 3.336903 3.709311 4.670748 4.670804 11 C 2.971718 3.468726 3.806470 4.352488 3.925656 12 O 4.315150 3.514101 3.355919 4.590574 5.292807 13 O 3.514785 4.316681 4.847013 5.291571 4.589465 14 H 1.088389 2.162247 3.384289 4.000290 3.484454 15 H 2.162253 1.088387 2.156340 3.484613 4.000104 16 H 3.383801 2.148039 1.089318 2.220323 3.533972 17 H 3.480902 2.986415 2.115792 1.101044 2.178528 18 H 3.837869 3.388293 2.152127 1.098467 2.190973 19 H 2.985442 3.479518 3.271590 2.178595 1.101047 20 H 3.388439 3.838403 3.312065 2.190965 1.098463 21 H 2.148022 3.383785 3.809243 3.533802 2.220387 22 H 3.431463 3.942968 3.656151 3.383988 2.699349 23 H 3.943214 3.430954 2.452459 2.699876 3.386997 6 7 8 9 10 6 C 0.000000 7 C 2.236021 0.000000 8 C 2.968836 1.396591 0.000000 9 C 3.806082 2.319295 1.480273 0.000000 10 O 3.708355 2.329173 2.329218 1.399951 0.000000 11 C 2.872744 1.480220 2.319341 2.282778 1.400000 12 O 4.846510 3.500351 2.448690 1.203069 2.263692 13 O 3.354977 2.448687 3.500404 3.416707 2.263714 14 H 2.156341 3.431923 3.905640 3.945902 3.463758 15 H 3.384321 3.906146 3.431305 3.144565 3.465199 16 H 3.809300 3.699625 2.621626 2.991860 4.097764 17 H 3.272366 4.220852 3.825248 4.860182 5.630338 18 H 3.311125 3.282684 2.746478 4.044600 4.956092 19 H 2.115710 3.825737 4.222057 5.369200 5.629810 20 H 2.152123 2.747833 3.286076 4.654879 4.957241 21 H 1.089316 2.622001 3.700090 4.481243 4.095845 22 H 2.452971 1.083042 2.221713 3.335066 3.313118 23 H 3.657711 2.221795 1.083056 2.229611 3.312984 11 12 13 14 15 11 C 0.000000 12 O 3.416727 0.000000 13 O 1.203069 4.479884 0.000000 14 H 3.144885 4.746912 3.374467 0.000000 15 H 3.947770 3.373236 4.749580 2.491799 0.000000 16 H 4.482213 3.083697 5.600858 4.276975 2.476531 17 H 5.368893 5.392032 6.267923 4.512374 3.830496 18 H 4.652211 4.651969 5.657884 4.921715 4.294740 19 H 4.859606 6.268253 5.390952 3.829571 4.510737 20 H 4.044680 5.661007 4.650795 4.294775 4.922322 21 H 2.990266 5.599734 3.081530 2.476534 4.277001 22 H 2.229702 4.490194 2.844409 4.084087 4.836321 23 H 3.334999 2.844250 4.490122 4.836190 4.082938 16 17 18 19 20 16 H 0.000000 17 H 2.589941 0.000000 18 H 2.501944 1.756407 0.000000 19 H 4.223605 2.281477 2.894990 0.000000 20 H 4.193517 2.894118 2.320143 1.756479 0.000000 21 H 4.879771 4.224491 4.192332 2.590600 2.501596 22 H 4.431648 4.433970 3.368829 3.677803 2.261749 23 H 2.548454 3.677449 2.261548 4.436767 3.374109 21 22 23 21 H 0.000000 22 H 2.549695 0.000000 23 H 4.433250 2.694558 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.908712 0.699257 1.459012 2 6 0 -0.909107 -0.701632 1.458103 3 6 0 -1.313433 -1.365540 0.303789 4 6 0 -2.390340 -0.773931 -0.572360 5 6 0 -2.390731 0.774990 -0.570558 6 6 0 -1.313045 1.364902 0.305722 7 6 0 0.347778 0.698190 -1.034783 8 6 0 0.348210 -0.698401 -1.034801 9 6 0 1.502774 -1.141083 -0.221031 10 8 0 2.135130 0.000504 0.285692 11 6 0 1.502119 1.141695 -0.221240 12 8 0 1.916204 -2.239509 0.043375 13 8 0 1.915014 2.240376 0.042949 14 1 0 -0.420866 1.244046 2.265114 15 1 0 -0.421712 -1.247752 2.263575 16 1 0 -1.155827 -2.440208 0.220947 17 1 0 -3.357338 -1.140846 -0.194752 18 1 0 -2.300385 -1.158331 -1.597433 19 1 0 -3.357391 1.140628 -0.190845 20 1 0 -2.302125 1.161810 -1.594833 21 1 0 -1.154727 2.439563 0.224180 22 1 0 -0.057462 1.346998 -1.801470 23 1 0 -0.056046 -1.347559 -1.801730 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2329236 0.8528774 0.6482134 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 815.0692796881 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.29D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 2\SB_ENDO_TS_GUESS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 -0.000018 0.009354 0.000047 Ang= -1.07 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.682053740 A.U. after 14 cycles NFock= 14 Conv=0.43D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003543097 0.000470057 0.005232516 2 6 0.003549991 -0.000466598 0.005235005 3 6 -0.006364285 0.001208109 -0.002531377 4 6 0.004299465 0.003652040 -0.002182626 5 6 0.004272625 -0.003647322 -0.002173017 6 6 -0.006358967 -0.001211086 -0.002520865 7 6 0.000596088 -0.001764415 -0.000636809 8 6 0.000594125 0.001762438 -0.000625589 9 6 -0.006252686 0.001948320 0.001619855 10 8 0.007190440 0.000002334 0.000251135 11 6 -0.006250349 -0.001949145 0.001615939 12 8 0.002655504 0.000085578 -0.002966418 13 8 0.002654105 -0.000081917 -0.002967390 14 1 -0.000613468 0.000741722 -0.001721750 15 1 -0.000613706 -0.000742504 -0.001721042 16 1 0.000780173 -0.001076335 0.001645522 17 1 -0.001583793 -0.000252481 -0.000875483 18 1 0.001349052 0.000451555 0.002353596 19 1 -0.001579923 0.000253704 -0.000882467 20 1 0.001349901 -0.000443513 0.002356915 21 1 0.000780748 0.001077734 0.001639592 22 1 -0.002006403 0.000932344 -0.000074122 23 1 -0.001991732 -0.000950619 -0.000071122 ------------------------------------------------------------------- Cartesian Forces: Max 0.007190440 RMS 0.002638566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004809229 RMS 0.001049038 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.02760 0.00074 0.00163 0.00521 0.00697 Eigenvalues --- 0.00833 0.00992 0.01411 0.01429 0.01495 Eigenvalues --- 0.01501 0.01656 0.02010 0.02171 0.02631 Eigenvalues --- 0.02868 0.02871 0.03231 0.03672 0.03815 Eigenvalues --- 0.03890 0.04023 0.04142 0.04424 0.04574 Eigenvalues --- 0.05126 0.05736 0.06040 0.06945 0.07279 Eigenvalues --- 0.07872 0.09233 0.10657 0.11603 0.11936 Eigenvalues --- 0.12495 0.13131 0.15143 0.16610 0.22666 Eigenvalues --- 0.23057 0.23261 0.24427 0.25523 0.25707 Eigenvalues --- 0.26206 0.27745 0.28359 0.28943 0.29234 Eigenvalues --- 0.31375 0.32607 0.32734 0.32935 0.33072 Eigenvalues --- 0.33375 0.33453 0.34094 0.40272 0.41588 Eigenvalues --- 0.43847 0.80581 0.82080 Eigenvectors required to have negative eigenvalues: R7 R15 D11 D5 D17 1 0.52030 0.52001 0.14683 -0.14683 -0.14013 D47 D8 D14 D73 D75 1 0.14006 -0.13962 0.13961 -0.13943 0.13917 RFO step: Lambda0=5.865651883D-05 Lambda=-2.47818062D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02063213 RMS(Int)= 0.00085383 Iteration 2 RMS(Cart)= 0.00098271 RMS(Int)= 0.00026567 Iteration 3 RMS(Cart)= 0.00000178 RMS(Int)= 0.00026566 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026566 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64730 -0.00056 0.00000 0.00281 0.00274 2.65004 R2 2.62981 0.00229 0.00000 -0.00068 -0.00071 2.62909 R3 2.05676 -0.00134 0.00000 -0.00305 -0.00305 2.05371 R4 2.62984 0.00229 0.00000 -0.00068 -0.00072 2.62912 R5 2.05675 -0.00134 0.00000 -0.00304 -0.00304 2.05371 R6 2.85178 0.00247 0.00000 0.01093 0.01077 2.86254 R7 4.22469 0.00105 0.00000 0.04982 0.04990 4.27459 R8 2.05851 -0.00130 0.00000 -0.00331 -0.00331 2.05520 R9 2.92704 0.00318 0.00000 0.01686 0.01707 2.94411 R10 2.08067 -0.00178 0.00000 -0.00451 -0.00451 2.07616 R11 2.07580 -0.00174 0.00000 -0.00547 -0.00553 2.07027 R12 2.85172 0.00247 0.00000 0.01095 0.01080 2.86251 R13 2.08068 -0.00178 0.00000 -0.00451 -0.00451 2.07617 R14 2.07579 -0.00174 0.00000 -0.00546 -0.00553 2.07026 R15 4.22547 0.00105 0.00000 0.04979 0.04987 4.27534 R16 2.05851 -0.00130 0.00000 -0.00331 -0.00331 2.05520 R17 2.63918 0.00147 0.00000 -0.00499 -0.00521 2.63396 R18 2.79721 -0.00051 0.00000 -0.00154 -0.00157 2.79564 R19 2.04665 -0.00098 0.00000 -0.00273 -0.00273 2.04393 R20 2.79731 -0.00051 0.00000 -0.00157 -0.00160 2.79571 R21 2.04668 -0.00098 0.00000 -0.00274 -0.00274 2.04394 R22 2.64552 -0.00037 0.00000 -0.00095 -0.00088 2.64465 R23 2.27347 -0.00148 0.00000 -0.00111 -0.00111 2.27236 R24 2.64562 -0.00037 0.00000 -0.00096 -0.00089 2.64473 R25 2.27347 -0.00148 0.00000 -0.00111 -0.00111 2.27236 R26 4.27371 0.00126 0.00000 0.11090 0.11097 4.38468 R27 4.27409 0.00127 0.00000 0.11128 0.11134 4.38542 A1 2.06883 0.00006 0.00000 -0.00002 -0.00010 2.06873 A2 2.09573 -0.00006 0.00000 -0.00439 -0.00481 2.09092 A3 2.09971 -0.00022 0.00000 -0.00373 -0.00412 2.09559 A4 2.06881 0.00006 0.00000 0.00000 -0.00008 2.06873 A5 2.09574 -0.00006 0.00000 -0.00440 -0.00481 2.09093 A6 2.09969 -0.00022 0.00000 -0.00374 -0.00414 2.09555 A7 2.09656 -0.00008 0.00000 -0.00788 -0.00799 2.08856 A8 1.70958 0.00151 0.00000 0.01773 0.01783 1.72741 A9 2.08483 -0.00027 0.00000 -0.00813 -0.00846 2.07637 A10 1.63663 -0.00045 0.00000 0.00581 0.00578 1.64241 A11 2.03292 -0.00016 0.00000 0.00316 0.00298 2.03590 A12 1.71260 0.00019 0.00000 0.00913 0.00919 1.72179 A13 1.97309 -0.00062 0.00000 -0.00449 -0.00458 1.96851 A14 1.87233 0.00007 0.00000 -0.00351 -0.00343 1.86890 A15 1.92427 0.00000 0.00000 0.00285 0.00261 1.92688 A16 1.90988 0.00044 0.00000 -0.00063 -0.00073 1.90915 A17 1.92949 0.00045 0.00000 0.00979 0.01012 1.93961 A18 1.84975 -0.00034 0.00000 -0.00450 -0.00453 1.84522 A19 1.97296 -0.00061 0.00000 -0.00439 -0.00448 1.96848 A20 1.90997 0.00043 0.00000 -0.00074 -0.00084 1.90913 A21 1.92948 0.00045 0.00000 0.00984 0.01016 1.93964 A22 1.87225 0.00007 0.00000 -0.00349 -0.00342 1.86883 A23 1.92431 0.00000 0.00000 0.00286 0.00262 1.92693 A24 1.84985 -0.00033 0.00000 -0.00458 -0.00460 1.84525 A25 2.09640 -0.00009 0.00000 -0.00785 -0.00796 2.08844 A26 1.70964 0.00152 0.00000 0.01770 0.01781 1.72745 A27 2.08483 -0.00026 0.00000 -0.00809 -0.00842 2.07641 A28 1.63660 -0.00045 0.00000 0.00578 0.00575 1.64235 A29 2.03306 -0.00016 0.00000 0.00312 0.00294 2.03600 A30 1.71260 0.00019 0.00000 0.00911 0.00917 1.72177 A31 1.87382 -0.00003 0.00000 -0.00290 -0.00291 1.87091 A32 1.73190 -0.00017 0.00000 -0.01669 -0.01667 1.71522 A33 1.53864 0.00033 0.00000 0.01739 0.01745 1.55609 A34 1.87485 0.00031 0.00000 0.00200 0.00154 1.87639 A35 2.21326 0.00022 0.00000 -0.00170 -0.00176 2.21150 A36 2.09598 -0.00065 0.00000 -0.00067 -0.00016 2.09581 A37 1.87358 -0.00002 0.00000 -0.00270 -0.00270 1.87088 A38 1.73282 -0.00017 0.00000 -0.01699 -0.01697 1.71584 A39 1.53849 0.00033 0.00000 0.01733 0.01739 1.55588 A40 1.87474 0.00031 0.00000 0.00206 0.00160 1.87634 A41 2.21339 0.00022 0.00000 -0.00180 -0.00187 2.21152 A42 2.09574 -0.00065 0.00000 -0.00055 -0.00004 2.09570 A43 1.88329 -0.00147 0.00000 -0.00753 -0.00878 1.87451 A44 2.29414 -0.00334 0.00000 -0.01144 -0.01082 2.28333 A45 2.10569 0.00481 0.00000 0.01898 0.01960 2.12529 A46 1.90647 0.00223 0.00000 0.00421 0.00238 1.90885 A47 1.88324 -0.00147 0.00000 -0.00751 -0.00876 1.87448 A48 2.29422 -0.00334 0.00000 -0.01146 -0.01084 2.28339 A49 2.10565 0.00481 0.00000 0.01898 0.01960 2.12525 A50 1.76690 0.00042 0.00000 -0.00418 -0.00426 1.76264 A51 1.76611 0.00042 0.00000 -0.00398 -0.00406 1.76206 A52 1.83135 0.00000 0.00000 -0.01677 -0.01686 1.81449 A53 1.82998 0.00001 0.00000 -0.01616 -0.01626 1.81372 D1 0.00034 0.00000 0.00000 -0.00007 -0.00007 0.00027 D2 2.93471 -0.00123 0.00000 -0.04445 -0.04449 2.89022 D3 -2.93420 0.00123 0.00000 0.04433 0.04437 -2.88983 D4 0.00017 0.00000 0.00000 -0.00005 -0.00005 0.00012 D5 0.59070 0.00138 0.00000 0.02409 0.02407 0.61477 D6 -1.13857 0.00100 0.00000 0.00831 0.00844 -1.13013 D7 -2.95461 -0.00008 0.00000 -0.01107 -0.01088 -2.96549 D8 -2.75843 0.00016 0.00000 -0.02049 -0.02057 -2.77900 D9 1.79548 -0.00021 0.00000 -0.03627 -0.03620 1.75928 D10 -0.02056 -0.00130 0.00000 -0.05565 -0.05552 -0.07608 D11 -0.59054 -0.00138 0.00000 -0.02423 -0.02421 -0.61475 D12 1.13877 -0.00100 0.00000 -0.00841 -0.00853 1.13023 D13 2.95476 0.00008 0.00000 0.01101 0.01082 2.96558 D14 2.75876 -0.00017 0.00000 0.02034 0.02041 2.77917 D15 -1.79512 0.00021 0.00000 0.03616 0.03609 -1.75903 D16 0.02087 0.00129 0.00000 0.05558 0.05544 0.07632 D17 0.55968 0.00111 0.00000 0.02174 0.02165 0.58133 D18 -1.54734 0.00089 0.00000 0.02767 0.02766 -1.51969 D19 2.72927 0.00125 0.00000 0.03347 0.03357 2.76284 D20 -1.21098 -0.00038 0.00000 -0.00108 -0.00114 -1.21212 D21 2.96518 -0.00060 0.00000 0.00485 0.00486 2.97004 D22 0.95861 -0.00024 0.00000 0.01065 0.01078 0.96938 D23 -2.97403 -0.00034 0.00000 -0.01493 -0.01507 -2.98911 D24 1.20213 -0.00055 0.00000 -0.00900 -0.00907 1.19306 D25 -0.80444 -0.00019 0.00000 -0.00320 -0.00316 -0.80760 D26 -0.99058 0.00076 0.00000 0.00746 0.00748 -0.98310 D27 0.95790 0.00103 0.00000 0.00208 0.00173 0.95964 D28 3.05553 0.00041 0.00000 0.00349 0.00350 3.05903 D29 1.12362 0.00083 0.00000 0.00344 0.00356 1.12718 D30 3.07210 0.00109 0.00000 -0.00194 -0.00219 3.06991 D31 -1.11345 0.00048 0.00000 -0.00053 -0.00043 -1.11388 D32 -3.10992 0.00061 0.00000 0.00915 0.00919 -3.10073 D33 -1.16143 0.00087 0.00000 0.00377 0.00344 -1.15799 D34 0.93620 0.00026 0.00000 0.00518 0.00521 0.94140 D35 0.00118 0.00000 0.00000 -0.00039 -0.00039 0.00080 D36 -2.08423 0.00001 0.00000 0.00737 0.00736 -2.07687 D37 2.16787 -0.00011 0.00000 0.00767 0.00756 2.17542 D38 2.08672 -0.00001 0.00000 -0.00816 -0.00814 2.07858 D39 0.00131 0.00000 0.00000 -0.00040 -0.00040 0.00091 D40 -2.02978 -0.00011 0.00000 -0.00010 -0.00020 -2.02998 D41 -2.16556 0.00010 0.00000 -0.00833 -0.00821 -2.17376 D42 2.03221 0.00011 0.00000 -0.00057 -0.00046 2.03175 D43 0.00113 0.00000 0.00000 -0.00027 -0.00026 0.00086 D44 -0.60667 -0.00015 0.00000 -0.01478 -0.01476 -0.62143 D45 1.58781 -0.00062 0.00000 -0.01142 -0.01137 1.57644 D46 -2.62746 -0.00005 0.00000 -0.00961 -0.00954 -2.63700 D47 -0.56144 -0.00111 0.00000 -0.02113 -0.02105 -0.58249 D48 1.20925 0.00038 0.00000 0.00163 0.00170 1.21095 D49 2.97232 0.00034 0.00000 0.01544 0.01558 2.98790 D50 1.54556 -0.00089 0.00000 -0.02713 -0.02712 1.51844 D51 -2.96693 0.00060 0.00000 -0.00436 -0.00437 -2.97130 D52 -1.20387 0.00055 0.00000 0.00944 0.00952 -1.19435 D53 -2.73095 -0.00125 0.00000 -0.03300 -0.03310 -2.76405 D54 -0.96025 0.00024 0.00000 -0.01024 -0.01036 -0.97061 D55 0.80281 0.00019 0.00000 0.00357 0.00353 0.80633 D56 -1.58538 0.00061 0.00000 0.01062 0.01058 -1.57480 D57 0.60895 0.00015 0.00000 0.01416 0.01414 0.62309 D58 2.62973 0.00005 0.00000 0.00896 0.00890 2.63863 D59 0.98867 -0.00076 0.00000 -0.00694 -0.00696 0.98172 D60 -0.95963 -0.00103 0.00000 -0.00156 -0.00121 -0.96084 D61 -3.05747 -0.00041 0.00000 -0.00287 -0.00287 -3.06035 D62 -1.12537 -0.00083 0.00000 -0.00294 -0.00305 -1.12842 D63 -3.07367 -0.00109 0.00000 0.00244 0.00269 -3.07098 D64 1.11167 -0.00047 0.00000 0.00114 0.00103 1.11270 D65 3.10803 -0.00061 0.00000 -0.00860 -0.00864 3.09939 D66 1.15972 -0.00087 0.00000 -0.00322 -0.00289 1.15683 D67 -0.93812 -0.00025 0.00000 -0.00453 -0.00455 -0.94267 D68 0.00105 0.00000 0.00000 -0.00030 -0.00030 0.00076 D69 -1.84844 0.00007 0.00000 0.01913 0.01927 -1.82917 D70 1.76462 0.00052 0.00000 0.01974 0.01979 1.78441 D71 1.84965 -0.00007 0.00000 -0.01949 -0.01963 1.83003 D72 0.00016 0.00000 0.00000 -0.00006 -0.00006 0.00010 D73 -2.66997 0.00045 0.00000 0.00055 0.00046 -2.66951 D74 -1.76285 -0.00052 0.00000 -0.02030 -0.02034 -1.78319 D75 2.67084 -0.00045 0.00000 -0.00087 -0.00078 2.67006 D76 0.00072 0.00000 0.00000 -0.00026 -0.00026 0.00046 D77 1.90997 -0.00083 0.00000 -0.06680 -0.06672 1.84325 D78 -1.21860 -0.00032 0.00000 -0.06753 -0.06756 -1.28616 D79 -0.03751 -0.00082 0.00000 -0.05753 -0.05736 -0.09488 D80 3.11709 -0.00031 0.00000 -0.05826 -0.05821 3.05889 D81 -2.74586 -0.00067 0.00000 -0.05638 -0.05615 -2.80201 D82 0.40875 -0.00016 0.00000 -0.05711 -0.05699 0.35176 D83 -0.66624 0.00006 0.00000 0.01862 0.01828 -0.64796 D84 1.26089 0.00034 0.00000 0.02819 0.02790 1.28878 D85 -2.40467 0.00011 0.00000 0.02785 0.02742 -2.37725 D86 -1.91031 0.00082 0.00000 0.06679 0.06671 -1.84361 D87 1.21830 0.00031 0.00000 0.06745 0.06748 1.28578 D88 0.03725 0.00082 0.00000 0.05763 0.05747 0.09473 D89 -3.11732 0.00031 0.00000 0.05829 0.05825 -3.05908 D90 2.74520 0.00066 0.00000 0.05660 0.05636 2.80156 D91 -0.40937 0.00016 0.00000 0.05726 0.05714 -0.35224 D92 0.66799 -0.00006 0.00000 -0.01912 -0.01878 0.64921 D93 -1.25874 -0.00035 0.00000 -0.02888 -0.02859 -1.28733 D94 2.40738 -0.00012 0.00000 -0.02874 -0.02830 2.37908 D95 -0.06157 -0.00145 0.00000 -0.09516 -0.09520 -0.15678 D96 3.09133 -0.00094 0.00000 -0.09549 -0.09565 2.99568 D97 0.06167 0.00144 0.00000 0.09512 0.09516 0.15683 D98 -3.09126 0.00094 0.00000 0.09551 0.09567 -2.99559 D99 -0.35206 0.00042 0.00000 0.02382 0.02372 -0.32834 D100 0.34859 -0.00042 0.00000 -0.02282 -0.02272 0.32587 Item Value Threshold Converged? Maximum Force 0.004809 0.000450 NO RMS Force 0.001049 0.000300 NO Maximum Displacement 0.135772 0.001800 NO RMS Displacement 0.020629 0.001200 NO Predicted change in Energy=-1.386126D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.899449 -0.700045 1.481148 2 6 0 0.899619 0.702296 1.480330 3 6 0 1.309181 1.366061 0.328242 4 6 0 2.417098 0.778817 -0.521619 5 6 0 2.417472 -0.779137 -0.520139 6 6 0 1.309158 -1.365247 0.329957 7 6 0 -0.338418 -0.697000 -1.069132 8 6 0 -0.338809 0.696832 -1.069251 9 6 0 -1.496700 1.141604 -0.262919 10 8 0 -2.079889 -0.000486 0.297512 11 6 0 -1.496089 -1.142343 -0.262867 12 8 0 -1.931230 2.242809 -0.051980 13 8 0 -1.930131 -2.243735 -0.051910 14 1 0 0.372067 -1.239639 2.263318 15 1 0 0.372465 1.242937 2.261931 16 1 0 1.157464 2.440657 0.257353 17 1 0 3.367859 1.144117 -0.109729 18 1 0 2.364954 1.172783 -1.542541 19 1 0 3.368042 -1.143178 -0.106686 20 1 0 2.366399 -1.175097 -1.540337 21 1 0 1.157139 -2.439872 0.260206 22 1 0 0.070526 -1.343485 -1.833775 23 1 0 0.069420 1.343439 -1.834182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402341 0.000000 3 C 2.401222 1.391271 0.000000 4 C 2.915710 2.513244 1.514793 0.000000 5 C 2.513125 2.915544 2.559284 1.557954 0.000000 6 C 1.391257 2.401211 2.731309 2.559242 1.514776 7 C 2.834828 3.160779 2.987216 3.173433 2.811240 8 C 3.160551 2.834448 2.262018 2.810987 3.174444 9 C 3.489265 2.995707 2.876251 3.939081 4.367626 10 O 3.281285 3.281834 3.654339 4.636937 4.636929 11 C 2.995967 3.490107 3.809336 4.367017 3.938791 12 O 4.361607 3.568594 3.378390 4.612135 5.316252 13 O 3.569282 4.362837 4.865007 5.315529 4.611501 14 H 1.086777 2.159281 3.378221 4.001523 3.484735 15 H 2.159285 1.086777 2.152150 3.484836 4.001343 16 H 3.380570 2.141041 1.087566 2.226026 3.543895 17 H 3.467689 2.969124 2.116419 1.098655 2.184165 18 H 3.846801 3.392096 2.156812 1.095541 2.204100 19 H 2.968423 3.466627 3.274805 2.184153 1.098659 20 H 3.392196 3.847139 3.326678 2.204118 1.095536 21 H 2.141051 3.380567 3.809576 3.543826 2.226076 22 H 3.477045 3.981948 3.681063 3.425247 2.748142 23 H 3.981983 3.476534 2.492709 2.748311 3.427155 6 7 8 9 10 6 C 0.000000 7 C 2.262413 0.000000 8 C 2.987599 1.393832 0.000000 9 C 3.809022 2.317770 1.479427 0.000000 10 O 3.653665 2.320683 2.320701 1.399486 0.000000 11 C 2.875855 1.479390 2.317782 2.283947 1.399530 12 O 4.864572 3.494871 2.441452 1.202482 2.275218 13 O 3.377952 2.441451 3.494885 3.419489 2.275234 14 H 2.152163 3.450286 3.919347 3.942650 3.378163 15 H 3.378245 3.919781 3.449770 3.143074 3.379213 16 H 3.809618 3.720499 2.653231 3.000468 4.054780 17 H 3.275436 4.248135 3.854884 4.866971 5.581569 18 H 3.326041 3.320907 2.785833 4.068264 4.951664 19 H 2.116359 3.855285 4.248872 5.376835 5.581136 20 H 2.156830 2.786871 3.323280 4.682140 4.952462 21 H 1.087563 2.653570 3.720783 4.488150 4.053436 22 H 2.493275 1.081600 2.216967 3.331584 3.312147 23 H 3.682041 2.216985 1.081606 2.227630 3.312066 11 12 13 14 15 11 C 0.000000 12 O 3.419513 0.000000 13 O 1.202481 4.486544 0.000000 14 H 3.143420 4.774225 3.415934 0.000000 15 H 3.944066 3.414811 4.776263 2.482576 0.000000 16 H 4.488859 3.110443 5.618933 4.264425 2.463552 17 H 5.376741 5.412097 6.288846 4.504266 3.821900 18 H 4.680280 4.671608 5.687031 4.927062 4.295223 19 H 4.866638 6.288894 5.411550 3.821268 4.503040 20 H 4.068393 5.689192 4.670929 4.295268 4.927464 21 H 2.999468 5.618094 3.109200 2.463606 4.264469 22 H 2.227666 4.476977 2.826327 4.109487 4.853406 23 H 3.331510 2.826254 4.476887 4.853184 4.108537 16 17 18 19 20 16 H 0.000000 17 H 2.588747 0.000000 18 H 2.511007 1.749168 0.000000 19 H 4.226471 2.287297 2.903711 0.000000 20 H 4.215079 2.903156 2.347881 1.749190 0.000000 21 H 4.880529 4.227187 4.214259 2.589231 2.510761 22 H 4.458024 4.475813 3.417721 3.727811 2.320666 23 H 2.600432 3.727354 2.320270 4.477546 3.421328 21 22 23 21 H 0.000000 22 H 2.601451 0.000000 23 H 4.459039 2.686924 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.937106 0.700316 1.463063 2 6 0 -0.937456 -0.702025 1.462345 3 6 0 -1.312270 -1.365822 0.298505 4 6 0 -2.394032 -0.778485 -0.584345 5 6 0 -2.394223 0.779469 -0.582992 6 6 0 -1.311899 1.365487 0.300018 7 6 0 0.376924 0.696892 -1.048822 8 6 0 0.377114 -0.696939 -1.048826 9 6 0 1.510159 -1.141815 -0.207992 10 8 0 2.076390 0.000235 0.369645 11 6 0 1.509880 1.142132 -0.208128 12 8 0 1.937985 -2.243065 0.016005 13 8 0 1.937540 2.243478 0.015710 14 1 0 -0.433414 1.239895 2.260705 15 1 0 -0.434133 -1.242680 2.259490 16 1 0 -1.158645 -2.440445 0.232292 17 1 0 -3.356807 -1.143616 -0.201217 18 1 0 -2.311255 -1.172538 -1.603207 19 1 0 -3.356748 1.143679 -0.198351 20 1 0 -2.312424 1.175342 -1.601222 21 1 0 -1.157694 2.440084 0.234792 22 1 0 -0.008737 1.343376 -1.825470 23 1 0 -0.008012 -1.343547 -1.825645 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2243732 0.8476069 0.6463330 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.4366213388 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.27D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 2\SB_ENDO_TS_GUESS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000034 0.003654 0.000045 Ang= 0.42 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.683365159 A.U. after 13 cycles NFock= 13 Conv=0.59D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000119573 -0.000244762 0.000471684 2 6 0.000120602 0.000241173 0.000474857 3 6 -0.000491571 -0.000136028 -0.000194769 4 6 0.000498356 0.000346583 -0.000143247 5 6 0.000496739 -0.000345826 -0.000137728 6 6 -0.000489484 0.000140526 -0.000192093 7 6 0.000241202 -0.000763262 -0.000212565 8 6 0.000245321 0.000764083 -0.000217435 9 6 -0.000206670 0.001005092 0.000435589 10 8 -0.000447344 0.000000176 0.000362852 11 6 -0.000206398 -0.001001829 0.000432538 12 8 0.000451994 -0.001131203 -0.000406347 13 8 0.000451694 0.001130569 -0.000405282 14 1 0.000030721 0.000051833 -0.000038455 15 1 0.000030685 -0.000052050 -0.000038567 16 1 0.000114640 -0.000038992 0.000045381 17 1 -0.000354715 -0.000206088 -0.000127874 18 1 0.000323294 -0.000044993 0.000262342 19 1 -0.000353990 0.000203445 -0.000130675 20 1 0.000320021 0.000050057 0.000260337 21 1 0.000116900 0.000038474 0.000044426 22 1 -0.000507513 0.000098017 -0.000271943 23 1 -0.000504055 -0.000104994 -0.000273027 ------------------------------------------------------------------- Cartesian Forces: Max 0.001131203 RMS 0.000397189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001272167 RMS 0.000169510 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.02747 0.00074 0.00163 0.00521 0.00657 Eigenvalues --- 0.00968 0.00991 0.01410 0.01432 0.01495 Eigenvalues --- 0.01506 0.01690 0.02009 0.02167 0.02630 Eigenvalues --- 0.02867 0.02867 0.03230 0.03681 0.03815 Eigenvalues --- 0.03888 0.04019 0.04140 0.04423 0.04572 Eigenvalues --- 0.05123 0.05735 0.06041 0.06943 0.07278 Eigenvalues --- 0.07864 0.09223 0.10650 0.11570 0.11912 Eigenvalues --- 0.12466 0.13120 0.15137 0.16607 0.22662 Eigenvalues --- 0.22974 0.23258 0.24383 0.25519 0.25700 Eigenvalues --- 0.26196 0.27745 0.28360 0.28934 0.29214 Eigenvalues --- 0.31372 0.32601 0.32734 0.32935 0.33070 Eigenvalues --- 0.33374 0.33453 0.34071 0.40268 0.41574 Eigenvalues --- 0.43827 0.80574 0.82145 Eigenvectors required to have negative eigenvalues: R7 R15 D11 D5 D17 1 0.52080 0.52051 0.14700 -0.14699 -0.13991 D47 D73 D75 D8 D14 1 0.13982 -0.13895 0.13872 -0.13813 0.13813 RFO step: Lambda0=2.000306854D-06 Lambda=-6.27141104D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00511204 RMS(Int)= 0.00002747 Iteration 2 RMS(Cart)= 0.00002732 RMS(Int)= 0.00001322 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001322 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65004 0.00012 0.00000 0.00168 0.00168 2.65172 R2 2.62909 0.00029 0.00000 -0.00020 -0.00020 2.62889 R3 2.05371 -0.00006 0.00000 -0.00018 -0.00018 2.05353 R4 2.62912 0.00029 0.00000 -0.00029 -0.00029 2.62883 R5 2.05371 -0.00006 0.00000 -0.00018 -0.00018 2.05353 R6 2.86254 0.00018 0.00000 0.00033 0.00031 2.86285 R7 4.27459 0.00008 0.00000 0.01288 0.01289 4.28748 R8 2.05520 -0.00006 0.00000 -0.00014 -0.00014 2.05506 R9 2.94411 0.00007 0.00000 0.00082 0.00083 2.94494 R10 2.07616 -0.00042 0.00000 -0.00132 -0.00132 2.07483 R11 2.07027 -0.00018 0.00000 -0.00098 -0.00099 2.06928 R12 2.86251 0.00018 0.00000 0.00041 0.00039 2.86290 R13 2.07617 -0.00042 0.00000 -0.00135 -0.00135 2.07482 R14 2.07026 -0.00018 0.00000 -0.00095 -0.00096 2.06930 R15 4.27534 0.00008 0.00000 0.01177 0.01178 4.28712 R16 2.05520 -0.00006 0.00000 -0.00013 -0.00013 2.05506 R17 2.63396 0.00032 0.00000 -0.00009 -0.00010 2.63386 R18 2.79564 0.00001 0.00000 0.00039 0.00039 2.79603 R19 2.04393 -0.00003 0.00000 0.00006 0.00007 2.04400 R20 2.79571 0.00001 0.00000 0.00026 0.00026 2.79597 R21 2.04394 -0.00003 0.00000 0.00005 0.00006 2.04399 R22 2.64465 0.00027 0.00000 0.00134 0.00135 2.64599 R23 2.27236 -0.00127 0.00000 -0.00162 -0.00162 2.27074 R24 2.64473 0.00027 0.00000 0.00122 0.00122 2.64595 R25 2.27236 -0.00127 0.00000 -0.00162 -0.00162 2.27074 R26 4.38468 0.00028 0.00000 0.04750 0.04751 4.43219 R27 4.38542 0.00028 0.00000 0.04628 0.04629 4.43172 A1 2.06873 -0.00005 0.00000 -0.00022 -0.00022 2.06851 A2 2.09092 0.00000 0.00000 -0.00056 -0.00056 2.09036 A3 2.09559 0.00005 0.00000 0.00042 0.00042 2.09601 A4 2.06873 -0.00005 0.00000 -0.00023 -0.00023 2.06850 A5 2.09093 0.00000 0.00000 -0.00055 -0.00055 2.09038 A6 2.09555 0.00005 0.00000 0.00048 0.00048 2.09603 A7 2.08856 0.00001 0.00000 -0.00117 -0.00116 2.08740 A8 1.72741 0.00017 0.00000 0.00023 0.00023 1.72765 A9 2.07637 -0.00005 0.00000 0.00025 0.00025 2.07662 A10 1.64241 -0.00005 0.00000 0.00309 0.00309 1.64549 A11 2.03590 -0.00002 0.00000 -0.00035 -0.00036 2.03554 A12 1.72179 0.00001 0.00000 -0.00035 -0.00035 1.72144 A13 1.96851 -0.00001 0.00000 -0.00013 -0.00013 1.96839 A14 1.86890 0.00000 0.00000 -0.00156 -0.00155 1.86735 A15 1.92688 0.00005 0.00000 0.00213 0.00210 1.92897 A16 1.90915 -0.00002 0.00000 -0.00155 -0.00155 1.90760 A17 1.93961 -0.00001 0.00000 0.00154 0.00157 1.94117 A18 1.84522 0.00000 0.00000 -0.00066 -0.00066 1.84456 A19 1.96848 -0.00001 0.00000 -0.00013 -0.00014 1.96835 A20 1.90913 -0.00002 0.00000 -0.00153 -0.00154 1.90759 A21 1.93964 -0.00001 0.00000 0.00151 0.00153 1.94117 A22 1.86883 0.00000 0.00000 -0.00142 -0.00141 1.86742 A23 1.92693 0.00005 0.00000 0.00208 0.00205 1.92898 A24 1.84525 0.00000 0.00000 -0.00071 -0.00071 1.84454 A25 2.08844 0.00001 0.00000 -0.00103 -0.00103 2.08741 A26 1.72745 0.00017 0.00000 0.00026 0.00026 1.72771 A27 2.07641 -0.00005 0.00000 0.00016 0.00016 2.07657 A28 1.64235 -0.00005 0.00000 0.00312 0.00312 1.64547 A29 2.03600 -0.00002 0.00000 -0.00046 -0.00047 2.03553 A30 1.72177 0.00001 0.00000 -0.00028 -0.00028 1.72149 A31 1.87091 -0.00003 0.00000 -0.00081 -0.00081 1.87010 A32 1.71522 -0.00006 0.00000 -0.00651 -0.00654 1.70868 A33 1.55609 0.00014 0.00000 0.00890 0.00891 1.56501 A34 1.87639 -0.00006 0.00000 -0.00014 -0.00014 1.87625 A35 2.21150 -0.00004 0.00000 -0.00044 -0.00048 2.21102 A36 2.09581 0.00006 0.00000 -0.00081 -0.00079 2.09503 A37 1.87088 -0.00003 0.00000 -0.00085 -0.00085 1.87003 A38 1.71584 -0.00006 0.00000 -0.00716 -0.00718 1.70866 A39 1.55588 0.00014 0.00000 0.00895 0.00897 1.56485 A40 1.87634 -0.00006 0.00000 -0.00006 -0.00006 1.87628 A41 2.21152 -0.00004 0.00000 -0.00038 -0.00042 2.21110 A42 2.09570 0.00007 0.00000 -0.00068 -0.00065 2.09505 A43 1.87451 0.00020 0.00000 0.00069 0.00068 1.87519 A44 2.28333 -0.00023 0.00000 -0.00113 -0.00113 2.28219 A45 2.12529 0.00004 0.00000 0.00049 0.00049 2.12578 A46 1.90885 -0.00027 0.00000 -0.00166 -0.00166 1.90719 A47 1.87448 0.00020 0.00000 0.00071 0.00071 1.87519 A48 2.28339 -0.00023 0.00000 -0.00122 -0.00122 2.28217 A49 2.12525 0.00004 0.00000 0.00055 0.00054 2.12580 A50 1.76264 0.00005 0.00000 -0.00343 -0.00344 1.75920 A51 1.76206 0.00005 0.00000 -0.00262 -0.00264 1.75942 A52 1.81449 -0.00013 0.00000 -0.01120 -0.01119 1.80330 A53 1.81372 -0.00013 0.00000 -0.01021 -0.01022 1.80350 D1 0.00027 0.00000 0.00000 -0.00038 -0.00038 -0.00011 D2 2.89022 -0.00003 0.00000 -0.00165 -0.00165 2.88858 D3 -2.88983 0.00003 0.00000 0.00114 0.00114 -2.88869 D4 0.00012 0.00000 0.00000 -0.00012 -0.00012 -0.00001 D5 0.61477 0.00011 0.00000 0.00261 0.00260 0.61737 D6 -1.13013 0.00006 0.00000 -0.00096 -0.00097 -1.13110 D7 -2.96549 -0.00004 0.00000 -0.00084 -0.00085 -2.96634 D8 -2.77900 0.00007 0.00000 0.00093 0.00093 -2.77807 D9 1.75928 0.00002 0.00000 -0.00264 -0.00264 1.75664 D10 -0.07608 -0.00008 0.00000 -0.00252 -0.00252 -0.07860 D11 -0.61475 -0.00011 0.00000 -0.00257 -0.00257 -0.61732 D12 1.13023 -0.00006 0.00000 0.00091 0.00091 1.13115 D13 2.96558 0.00004 0.00000 0.00072 0.00072 2.96630 D14 2.77917 -0.00007 0.00000 -0.00115 -0.00114 2.77803 D15 -1.75903 -0.00002 0.00000 0.00234 0.00234 -1.75670 D16 0.07632 0.00008 0.00000 0.00214 0.00214 0.07846 D17 0.58133 0.00012 0.00000 0.00317 0.00317 0.58451 D18 -1.51969 0.00015 0.00000 0.00621 0.00621 -1.51348 D19 2.76284 0.00013 0.00000 0.00676 0.00677 2.76961 D20 -1.21212 -0.00006 0.00000 0.00128 0.00128 -1.21084 D21 2.97004 -0.00002 0.00000 0.00432 0.00432 2.97436 D22 0.96938 -0.00004 0.00000 0.00487 0.00488 0.97427 D23 -2.98911 -0.00004 0.00000 0.00011 0.00011 -2.98899 D24 1.19306 0.00000 0.00000 0.00315 0.00315 1.19621 D25 -0.80760 -0.00002 0.00000 0.00370 0.00371 -0.80389 D26 -0.98310 0.00001 0.00000 0.00026 0.00026 -0.98284 D27 0.95964 -0.00008 0.00000 -0.00283 -0.00282 0.95682 D28 3.05903 0.00000 0.00000 -0.00257 -0.00256 3.05647 D29 1.12718 0.00004 0.00000 -0.00020 -0.00019 1.12699 D30 3.06991 -0.00005 0.00000 -0.00329 -0.00327 3.06664 D31 -1.11388 0.00003 0.00000 -0.00303 -0.00301 -1.11689 D32 -3.10073 0.00001 0.00000 0.00004 0.00003 -3.10069 D33 -1.15799 -0.00008 0.00000 -0.00305 -0.00304 -1.16103 D34 0.94140 0.00000 0.00000 -0.00280 -0.00279 0.93861 D35 0.00080 0.00000 0.00000 -0.00099 -0.00099 -0.00020 D36 -2.07687 0.00002 0.00000 0.00191 0.00191 -2.07497 D37 2.17542 0.00004 0.00000 0.00283 0.00281 2.17823 D38 2.07858 -0.00003 0.00000 -0.00408 -0.00407 2.07451 D39 0.00091 0.00000 0.00000 -0.00117 -0.00117 -0.00026 D40 -2.02998 0.00002 0.00000 -0.00026 -0.00027 -2.03024 D41 -2.17376 -0.00005 0.00000 -0.00492 -0.00490 -2.17866 D42 2.03175 -0.00002 0.00000 -0.00201 -0.00200 2.02976 D43 0.00086 0.00000 0.00000 -0.00110 -0.00109 -0.00023 D44 -0.62143 0.00000 0.00000 -0.00443 -0.00443 -0.62586 D45 1.57644 0.00001 0.00000 -0.00186 -0.00186 1.57458 D46 -2.63700 -0.00002 0.00000 -0.00329 -0.00328 -2.64028 D47 -0.58249 -0.00012 0.00000 -0.00174 -0.00173 -0.58423 D48 1.21095 0.00006 0.00000 0.00023 0.00023 1.21118 D49 2.98790 0.00004 0.00000 0.00148 0.00148 2.98937 D50 1.51844 -0.00015 0.00000 -0.00467 -0.00466 1.51378 D51 -2.97130 0.00002 0.00000 -0.00270 -0.00269 -2.97400 D52 -1.19435 0.00000 0.00000 -0.00145 -0.00145 -1.19580 D53 -2.76405 -0.00013 0.00000 -0.00523 -0.00524 -2.76929 D54 -0.97061 0.00004 0.00000 -0.00326 -0.00327 -0.97388 D55 0.80633 0.00002 0.00000 -0.00202 -0.00203 0.80431 D56 -1.57480 -0.00001 0.00000 -0.00007 -0.00006 -1.57486 D57 0.62309 0.00000 0.00000 0.00242 0.00243 0.62552 D58 2.63863 0.00002 0.00000 0.00138 0.00138 2.64001 D59 0.98172 -0.00001 0.00000 0.00118 0.00119 0.98290 D60 -0.96084 0.00008 0.00000 0.00409 0.00409 -0.95675 D61 -3.06035 0.00000 0.00000 0.00394 0.00393 -3.05641 D62 -1.12842 -0.00004 0.00000 0.00149 0.00148 -1.12694 D63 -3.07098 0.00006 0.00000 0.00440 0.00438 -3.06660 D64 1.11270 -0.00003 0.00000 0.00424 0.00423 1.11693 D65 3.09939 -0.00001 0.00000 0.00135 0.00135 3.10074 D66 1.15683 0.00008 0.00000 0.00426 0.00425 1.16108 D67 -0.94267 0.00000 0.00000 0.00410 0.00410 -0.93857 D68 0.00076 0.00000 0.00000 -0.00081 -0.00081 -0.00005 D69 -1.82917 0.00010 0.00000 0.00760 0.00762 -1.82155 D70 1.78441 0.00014 0.00000 0.01026 0.01027 1.79468 D71 1.83003 -0.00010 0.00000 -0.00852 -0.00854 1.82149 D72 0.00010 0.00000 0.00000 -0.00010 -0.00010 -0.00001 D73 -2.66951 0.00004 0.00000 0.00256 0.00255 -2.66696 D74 -1.78319 -0.00014 0.00000 -0.01181 -0.01182 -1.79502 D75 2.67006 -0.00004 0.00000 -0.00340 -0.00339 2.66667 D76 0.00046 0.00000 0.00000 -0.00074 -0.00074 -0.00028 D77 1.84325 -0.00006 0.00000 -0.00500 -0.00500 1.83826 D78 -1.28616 -0.00015 0.00000 -0.00929 -0.00929 -1.29545 D79 -0.09488 0.00000 0.00000 -0.00151 -0.00152 -0.09640 D80 3.05889 -0.00008 0.00000 -0.00581 -0.00581 3.05308 D81 -2.80201 0.00008 0.00000 0.00142 0.00143 -2.80058 D82 0.35176 -0.00001 0.00000 -0.00288 -0.00287 0.34889 D83 -0.64796 0.00003 0.00000 0.00484 0.00479 -0.64317 D84 1.28878 0.00009 0.00000 0.01074 0.01071 1.29949 D85 -2.37725 0.00001 0.00000 0.00725 0.00722 -2.37003 D86 -1.84361 0.00006 0.00000 0.00544 0.00544 -1.83817 D87 1.28578 0.00015 0.00000 0.00977 0.00977 1.29554 D88 0.09473 0.00000 0.00000 0.00168 0.00169 0.09641 D89 -3.05908 0.00008 0.00000 0.00601 0.00602 -3.05306 D90 2.80156 -0.00008 0.00000 -0.00068 -0.00070 2.80087 D91 -0.35224 0.00001 0.00000 0.00364 0.00363 -0.34860 D92 0.64921 -0.00003 0.00000 -0.00625 -0.00619 0.64302 D93 -1.28733 -0.00009 0.00000 -0.01216 -0.01212 -1.29946 D94 2.37908 -0.00001 0.00000 -0.00936 -0.00932 2.36976 D95 -0.15678 0.00004 0.00000 -0.00251 -0.00251 -0.15929 D96 2.99568 -0.00004 0.00000 -0.00635 -0.00636 2.98932 D97 0.15683 -0.00004 0.00000 0.00245 0.00245 0.15928 D98 -2.99559 0.00004 0.00000 0.00625 0.00626 -2.98933 D99 -0.32834 0.00005 0.00000 0.00751 0.00749 -0.32085 D100 0.32587 -0.00005 0.00000 -0.00474 -0.00472 0.32115 Item Value Threshold Converged? Maximum Force 0.001272 0.000450 NO RMS Force 0.000170 0.000300 YES Maximum Displacement 0.026327 0.001800 NO RMS Displacement 0.005114 0.001200 NO Predicted change in Energy=-3.058214D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.899435 -0.700671 1.479527 2 6 0 0.899246 0.702557 1.478846 3 6 0 1.309239 1.366183 0.327014 4 6 0 2.420239 0.779330 -0.519373 5 6 0 2.420306 -0.779062 -0.518795 6 6 0 1.309485 -1.365335 0.328275 7 6 0 -0.343599 -0.697400 -1.074552 8 6 0 -0.343775 0.696378 -1.075316 9 6 0 -1.495166 1.141660 -0.259756 10 8 0 -2.073520 0.000042 0.308375 11 6 0 -1.494902 -1.142053 -0.258471 12 8 0 -1.929845 2.242300 -0.051083 13 8 0 -1.929293 -2.242574 -0.048578 14 1 0 0.370775 -1.239905 2.260950 15 1 0 0.370441 1.242422 2.259736 16 1 0 1.158104 2.440773 0.255958 17 1 0 3.368227 1.142366 -0.101010 18 1 0 2.375838 1.175312 -1.539320 19 1 0 3.368429 -1.141700 -0.100410 20 1 0 2.375704 -1.175801 -1.538450 21 1 0 1.158637 -2.440041 0.258350 22 1 0 0.056595 -1.343914 -1.843839 23 1 0 0.056447 1.342221 -1.845150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403229 0.000000 3 C 2.401689 1.391118 0.000000 4 C 2.915279 2.512408 1.514955 0.000000 5 C 2.512466 2.915371 2.559676 1.558393 0.000000 6 C 1.391150 2.401726 2.731518 2.559663 1.514981 7 C 2.840504 3.166131 2.992430 3.182414 2.820409 8 C 3.166155 2.840578 2.268837 2.820590 3.182261 9 C 3.486173 2.991447 2.873917 3.940696 4.368890 10 O 3.271247 3.271218 3.648252 4.635335 4.635266 11 C 2.991372 3.486088 3.807525 4.368995 3.940608 12 O 4.359894 3.565845 3.376715 4.613330 5.317067 13 O 3.565708 4.359754 4.863361 5.317141 4.613240 14 H 1.086681 2.159659 3.378241 4.000976 3.484241 15 H 2.159670 1.086683 2.152225 3.484190 4.001073 16 H 3.381228 2.140994 1.087491 2.225874 3.544113 17 H 3.462631 2.963991 2.114883 1.097954 2.182885 18 H 3.848703 3.393103 2.158070 1.095018 2.205227 19 H 2.964226 3.462975 3.272985 2.182877 1.097947 20 H 3.393126 3.848666 3.328510 2.205230 1.095028 21 H 2.140997 3.381245 3.809821 3.544129 2.225896 22 H 3.488396 3.992285 3.691388 3.442266 2.768019 23 H 3.992181 3.488327 2.507660 2.768040 3.441931 6 7 8 9 10 6 C 0.000000 7 C 2.268645 0.000000 8 C 2.992323 1.393779 0.000000 9 C 3.807476 2.317788 1.479566 0.000000 10 O 3.648202 2.321969 2.321961 1.400198 0.000000 11 C 2.873798 1.479596 2.317792 2.283713 1.400177 12 O 4.863353 3.493638 2.440194 1.201624 2.275428 13 O 3.376574 2.440207 3.493637 3.418494 2.275422 14 H 2.152241 3.454015 3.923065 3.937962 3.365204 15 H 3.378275 3.923041 3.454105 3.136636 3.365155 16 H 3.809804 3.724716 2.659106 2.998917 4.050100 17 H 3.272807 4.255606 3.863566 4.865984 5.575403 18 H 3.328650 3.334427 2.800174 4.077143 4.959035 19 H 2.114954 3.863354 4.255518 5.375284 5.575436 20 H 2.158103 2.799763 3.333933 4.689277 4.958726 21 H 1.087492 2.658973 3.724652 4.487726 4.050105 22 H 2.507643 1.081636 2.216690 3.330970 3.312949 23 H 3.691171 2.216735 1.081635 2.227376 3.312985 11 12 13 14 15 11 C 0.000000 12 O 3.418484 0.000000 13 O 1.201622 4.484875 0.000000 14 H 3.136528 4.771174 3.410217 0.000000 15 H 3.937842 3.410419 4.770985 2.482327 0.000000 16 H 4.487731 3.109518 5.617696 4.264654 2.464059 17 H 5.375258 5.411277 6.286834 4.498754 3.817048 18 H 4.689711 4.678913 5.695473 4.929057 4.296388 19 H 4.865899 6.286939 5.411143 3.817275 4.499140 20 H 4.076895 5.695035 4.678752 4.296427 4.929006 21 H 2.998858 5.617722 3.109423 2.464034 4.264662 22 H 2.227394 4.474466 2.823880 4.118109 4.860758 23 H 3.331044 2.823859 4.474549 4.860682 4.118087 16 17 18 19 20 16 H 0.000000 17 H 2.588036 0.000000 18 H 2.511432 1.747758 0.000000 19 H 4.224529 2.284066 2.902455 0.000000 20 H 4.216877 2.902625 2.351113 1.747749 0.000000 21 H 4.880815 4.224342 4.217105 2.587968 2.511582 22 H 4.466132 4.492878 3.437750 3.748157 2.345163 23 H 2.614407 3.748314 2.345414 4.492572 3.437070 21 22 23 21 H 0.000000 22 H 2.614420 0.000000 23 H 4.465987 2.686135 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.935306 0.701671 1.461097 2 6 0 -0.935291 -0.701558 1.461162 3 6 0 -1.311459 -1.365745 0.298165 4 6 0 -2.397108 -0.779206 -0.580713 5 6 0 -2.396977 0.779187 -0.580959 6 6 0 -1.311365 1.365773 0.297978 7 6 0 0.382011 0.696891 -1.055472 8 6 0 0.382017 -0.696888 -1.055495 9 6 0 1.508962 -1.141877 -0.206322 10 8 0 2.070583 -0.000029 0.377904 11 6 0 1.508976 1.141836 -0.206250 12 8 0 1.937190 -2.242460 0.015574 13 8 0 1.937184 2.242415 0.015696 14 1 0 -0.429688 1.241254 2.257387 15 1 0 -0.429662 -1.241073 2.257492 16 1 0 -1.158456 -2.440391 0.232133 17 1 0 -3.356995 -1.141903 -0.190107 18 1 0 -2.322904 -1.175735 -1.598713 19 1 0 -3.356898 1.142163 -0.190718 20 1 0 -2.322470 1.175378 -1.599079 21 1 0 -1.158385 2.440424 0.231934 22 1 0 0.004613 1.343045 -1.836492 23 1 0 0.004428 -1.343090 -1.836381 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2239574 0.8474681 0.6465305 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.3134044333 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.25D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 2\SB_ENDO_TS_GUESS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000135 0.000044 0.000020 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.683396557 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027763 0.000002442 -0.000004655 2 6 -0.000029295 -0.000011389 0.000010044 3 6 0.000020541 -0.000026715 0.000083186 4 6 0.000013600 -0.000067694 0.000004652 5 6 0.000006258 0.000066827 0.000005784 6 6 0.000026765 0.000038089 0.000091437 7 6 -0.000058635 0.000012042 0.000019794 8 6 -0.000047358 -0.000009577 0.000019518 9 6 0.000055253 -0.000186611 -0.000093418 10 8 0.000100935 0.000001036 -0.000026325 11 6 0.000058219 0.000190235 -0.000105145 12 8 -0.000064269 0.000127890 0.000087136 13 8 -0.000065086 -0.000129212 0.000088778 14 1 0.000011766 0.000001194 -0.000000395 15 1 0.000010749 -0.000003080 -0.000001317 16 1 0.000003532 -0.000002139 0.000011668 17 1 0.000039323 0.000004857 0.000004468 18 1 0.000010140 -0.000021115 -0.000086024 19 1 0.000039825 -0.000006622 0.000009283 20 1 0.000009782 0.000021892 -0.000079300 21 1 0.000002811 0.000003104 0.000008505 22 1 -0.000055522 -0.000011028 -0.000020760 23 1 -0.000061572 0.000005575 -0.000026915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000190235 RMS 0.000057523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000155737 RMS 0.000026698 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02765 0.00074 0.00163 0.00521 0.00602 Eigenvalues --- 0.00976 0.00992 0.01410 0.01423 0.01495 Eigenvalues --- 0.01506 0.01696 0.02009 0.02168 0.02630 Eigenvalues --- 0.02861 0.02867 0.03230 0.03683 0.03815 Eigenvalues --- 0.03891 0.04019 0.04137 0.04422 0.04571 Eigenvalues --- 0.05122 0.05735 0.06041 0.06946 0.07278 Eigenvalues --- 0.07864 0.09216 0.10649 0.11568 0.11911 Eigenvalues --- 0.12466 0.13118 0.15137 0.16607 0.22660 Eigenvalues --- 0.22978 0.23258 0.24381 0.25518 0.25695 Eigenvalues --- 0.26196 0.27745 0.28363 0.28936 0.29212 Eigenvalues --- 0.31371 0.32600 0.32732 0.32935 0.33070 Eigenvalues --- 0.33374 0.33452 0.34071 0.40268 0.41571 Eigenvalues --- 0.43828 0.80574 0.82145 Eigenvectors required to have negative eigenvalues: R7 R15 D5 D11 D47 1 0.52286 0.52238 -0.14620 0.14618 0.13918 D17 D8 D14 D73 D75 1 -0.13895 -0.13775 0.13770 -0.13754 0.13722 RFO step: Lambda0=1.467606616D-07 Lambda=-1.10199040D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00064734 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65172 -0.00003 0.00000 -0.00025 -0.00025 2.65146 R2 2.62889 -0.00001 0.00000 0.00013 0.00013 2.62902 R3 2.05353 0.00000 0.00000 -0.00002 -0.00002 2.05351 R4 2.62883 0.00001 0.00000 0.00024 0.00024 2.62907 R5 2.05353 0.00000 0.00000 -0.00003 -0.00003 2.05350 R6 2.86285 0.00005 0.00000 0.00021 0.00021 2.86306 R7 4.28748 0.00005 0.00000 -0.00078 -0.00078 4.28670 R8 2.05506 0.00000 0.00000 -0.00001 -0.00001 2.05505 R9 2.94494 -0.00008 0.00000 -0.00024 -0.00024 2.94469 R10 2.07483 0.00004 0.00000 0.00014 0.00014 2.07497 R11 2.06928 0.00007 0.00000 0.00021 0.00021 2.06949 R12 2.86290 0.00005 0.00000 0.00014 0.00014 2.86304 R13 2.07482 0.00004 0.00000 0.00016 0.00016 2.07498 R14 2.06930 0.00007 0.00000 0.00018 0.00018 2.06948 R15 4.28712 0.00005 0.00000 0.00016 0.00016 4.28728 R16 2.05506 0.00000 0.00000 -0.00001 -0.00001 2.05505 R17 2.63386 -0.00002 0.00000 0.00033 0.00033 2.63419 R18 2.79603 -0.00006 0.00000 -0.00023 -0.00023 2.79580 R19 2.04400 0.00001 0.00000 0.00005 0.00005 2.04405 R20 2.79597 -0.00006 0.00000 -0.00011 -0.00011 2.79587 R21 2.04399 0.00001 0.00000 0.00006 0.00006 2.04405 R22 2.64599 -0.00008 0.00000 -0.00036 -0.00036 2.64563 R23 2.27074 0.00015 0.00000 0.00024 0.00024 2.27098 R24 2.64595 -0.00007 0.00000 -0.00026 -0.00026 2.64569 R25 2.27074 0.00016 0.00000 0.00025 0.00025 2.27098 R26 4.43219 0.00004 0.00000 0.00461 0.00461 4.43680 R27 4.43172 0.00003 0.00000 0.00500 0.00500 4.43672 A1 2.06851 -0.00001 0.00000 -0.00013 -0.00013 2.06838 A2 2.09036 0.00001 0.00000 0.00016 0.00016 2.09052 A3 2.09601 0.00000 0.00000 0.00002 0.00002 2.09604 A4 2.06850 -0.00001 0.00000 -0.00013 -0.00013 2.06837 A5 2.09038 0.00001 0.00000 0.00014 0.00014 2.09051 A6 2.09603 0.00001 0.00000 0.00000 0.00000 2.09603 A7 2.08740 0.00002 0.00000 0.00004 0.00004 2.08744 A8 1.72765 0.00001 0.00000 0.00002 0.00002 1.72767 A9 2.07662 -0.00001 0.00000 -0.00027 -0.00027 2.07635 A10 1.64549 -0.00001 0.00000 0.00053 0.00053 1.64602 A11 2.03554 0.00000 0.00000 -0.00007 -0.00007 2.03547 A12 1.72144 0.00000 0.00000 0.00015 0.00015 1.72159 A13 1.96839 -0.00001 0.00000 -0.00013 -0.00013 1.96825 A14 1.86735 0.00001 0.00000 0.00007 0.00007 1.86741 A15 1.92897 0.00001 0.00000 0.00027 0.00027 1.92924 A16 1.90760 -0.00001 0.00000 0.00005 0.00005 1.90765 A17 1.94117 -0.00001 0.00000 -0.00029 -0.00029 1.94089 A18 1.84456 0.00001 0.00000 0.00006 0.00006 1.84462 A19 1.96835 0.00000 0.00000 -0.00008 -0.00008 1.96827 A20 1.90759 -0.00001 0.00000 0.00006 0.00006 1.90765 A21 1.94117 -0.00001 0.00000 -0.00028 -0.00028 1.94089 A22 1.86742 0.00001 0.00000 -0.00003 -0.00003 1.86739 A23 1.92898 0.00001 0.00000 0.00026 0.00026 1.92924 A24 1.84454 0.00001 0.00000 0.00008 0.00008 1.84462 A25 2.08741 0.00002 0.00000 0.00006 0.00006 2.08747 A26 1.72771 0.00001 0.00000 -0.00013 -0.00013 1.72759 A27 2.07657 -0.00002 0.00000 -0.00019 -0.00019 2.07639 A28 1.64547 -0.00001 0.00000 0.00045 0.00045 1.64592 A29 2.03553 0.00000 0.00000 -0.00005 -0.00005 2.03549 A30 1.72149 -0.00001 0.00000 0.00009 0.00009 1.72158 A31 1.87010 -0.00001 0.00000 -0.00019 -0.00019 1.86990 A32 1.70868 -0.00001 0.00000 -0.00059 -0.00059 1.70809 A33 1.56501 0.00002 0.00000 0.00145 0.00145 1.56646 A34 1.87625 0.00000 0.00000 -0.00006 -0.00006 1.87619 A35 2.21102 0.00000 0.00000 -0.00010 -0.00010 2.21092 A36 2.09503 0.00000 0.00000 -0.00025 -0.00025 2.09478 A37 1.87003 -0.00001 0.00000 0.00000 0.00000 1.87003 A38 1.70866 -0.00002 0.00000 -0.00049 -0.00049 1.70817 A39 1.56485 0.00002 0.00000 0.00172 0.00172 1.56657 A40 1.87628 0.00000 0.00000 -0.00011 -0.00011 1.87616 A41 2.21110 0.00000 0.00000 -0.00027 -0.00027 2.21083 A42 2.09505 0.00000 0.00000 -0.00030 -0.00030 2.09475 A43 1.87519 -0.00002 0.00000 -0.00006 -0.00006 1.87513 A44 2.28219 0.00006 0.00000 0.00020 0.00020 2.28240 A45 2.12578 -0.00004 0.00000 -0.00015 -0.00015 2.12563 A46 1.90719 0.00004 0.00000 0.00018 0.00018 1.90738 A47 1.87519 -0.00002 0.00000 -0.00007 -0.00007 1.87512 A48 2.28217 0.00006 0.00000 0.00027 0.00027 2.28244 A49 2.12580 -0.00004 0.00000 -0.00020 -0.00020 2.12560 A50 1.75920 0.00000 0.00000 -0.00008 -0.00008 1.75912 A51 1.75942 0.00000 0.00000 -0.00030 -0.00030 1.75912 A52 1.80330 0.00000 0.00000 -0.00152 -0.00152 1.80178 A53 1.80350 0.00000 0.00000 -0.00192 -0.00192 1.80159 D1 -0.00011 0.00000 0.00000 0.00021 0.00021 0.00010 D2 2.88858 0.00001 0.00000 0.00025 0.00025 2.88883 D3 -2.88869 -0.00001 0.00000 -0.00003 -0.00003 -2.88872 D4 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D5 0.61737 -0.00001 0.00000 0.00025 0.00025 0.61762 D6 -1.13110 -0.00001 0.00000 -0.00022 -0.00022 -1.13132 D7 -2.96634 0.00000 0.00000 -0.00019 -0.00019 -2.96652 D8 -2.77807 0.00000 0.00000 0.00052 0.00052 -2.77756 D9 1.75664 0.00000 0.00000 0.00004 0.00004 1.75668 D10 -0.07860 0.00000 0.00000 0.00008 0.00008 -0.07852 D11 -0.61732 0.00001 0.00000 -0.00045 -0.00045 -0.61777 D12 1.13115 0.00001 0.00000 0.00020 0.00020 1.13134 D13 2.96630 0.00000 0.00000 0.00030 0.00030 2.96661 D14 2.77803 0.00001 0.00000 -0.00051 -0.00051 2.77751 D15 -1.75670 0.00000 0.00000 0.00014 0.00014 -1.75656 D16 0.07846 0.00000 0.00000 0.00024 0.00024 0.07870 D17 0.58451 -0.00001 0.00000 0.00022 0.00022 0.58472 D18 -1.51348 0.00000 0.00000 0.00019 0.00019 -1.51329 D19 2.76961 -0.00002 0.00000 -0.00006 -0.00006 2.76955 D20 -1.21084 -0.00002 0.00000 -0.00014 -0.00014 -1.21097 D21 2.97436 -0.00001 0.00000 -0.00016 -0.00016 2.97420 D22 0.97427 -0.00003 0.00000 -0.00041 -0.00041 0.97386 D23 -2.98899 -0.00001 0.00000 -0.00057 -0.00057 -2.98957 D24 1.19621 0.00000 0.00000 -0.00060 -0.00060 1.19560 D25 -0.80389 -0.00001 0.00000 -0.00085 -0.00085 -0.80473 D26 -0.98284 -0.00001 0.00000 -0.00032 -0.00032 -0.98316 D27 0.95682 -0.00002 0.00000 -0.00063 -0.00063 0.95619 D28 3.05647 -0.00001 0.00000 -0.00070 -0.00070 3.05577 D29 1.12699 0.00001 0.00000 -0.00015 -0.00015 1.12683 D30 3.06664 0.00000 0.00000 -0.00047 -0.00047 3.06618 D31 -1.11689 0.00001 0.00000 -0.00053 -0.00053 -1.11743 D32 -3.10069 0.00001 0.00000 -0.00009 -0.00008 -3.10078 D33 -1.16103 0.00000 0.00000 -0.00040 -0.00040 -1.16143 D34 0.93861 0.00000 0.00000 -0.00046 -0.00046 0.93815 D35 -0.00020 0.00000 0.00000 0.00020 0.00020 0.00001 D36 -2.07497 0.00000 0.00000 0.00025 0.00025 -2.07472 D37 2.17823 0.00000 0.00000 0.00028 0.00028 2.17851 D38 2.07451 0.00000 0.00000 0.00024 0.00024 2.07475 D39 -0.00026 0.00000 0.00000 0.00028 0.00028 0.00002 D40 -2.03024 0.00000 0.00000 0.00031 0.00031 -2.02994 D41 -2.17866 0.00000 0.00000 0.00018 0.00018 -2.17848 D42 2.02976 0.00000 0.00000 0.00022 0.00022 2.02998 D43 -0.00023 0.00000 0.00000 0.00025 0.00025 0.00002 D44 -0.62586 0.00001 0.00000 0.00061 0.00061 -0.62525 D45 1.57458 0.00001 0.00000 0.00042 0.00042 1.57500 D46 -2.64028 0.00000 0.00000 0.00037 0.00037 -2.63991 D47 -0.58423 0.00001 0.00000 -0.00047 -0.00047 -0.58470 D48 1.21118 0.00002 0.00000 -0.00034 -0.00034 1.21085 D49 2.98937 0.00000 0.00000 -0.00001 -0.00001 2.98937 D50 1.51378 0.00000 0.00000 -0.00046 -0.00046 1.51332 D51 -2.97400 0.00001 0.00000 -0.00033 -0.00033 -2.97432 D52 -1.19580 0.00000 0.00000 0.00000 0.00000 -1.19580 D53 -2.76929 0.00002 0.00000 -0.00025 -0.00025 -2.76954 D54 -0.97388 0.00002 0.00000 -0.00012 -0.00012 -0.97400 D55 0.80431 0.00001 0.00000 0.00021 0.00021 0.80452 D56 -1.57486 -0.00001 0.00000 0.00011 0.00011 -1.57476 D57 0.62552 -0.00001 0.00000 0.00000 0.00000 0.62552 D58 2.64001 0.00000 0.00000 0.00013 0.00013 2.64014 D59 0.98290 0.00001 0.00000 0.00009 0.00009 0.98299 D60 -0.95675 0.00002 0.00000 0.00043 0.00043 -0.95632 D61 -3.05641 0.00001 0.00000 0.00050 0.00050 -3.05591 D62 -1.12694 -0.00001 0.00000 -0.00005 -0.00005 -1.12699 D63 -3.06660 0.00000 0.00000 0.00029 0.00029 -3.06631 D64 1.11693 -0.00001 0.00000 0.00036 0.00036 1.11729 D65 3.10074 0.00000 0.00000 -0.00012 -0.00012 3.10062 D66 1.16108 0.00000 0.00000 0.00022 0.00022 1.16131 D67 -0.93857 0.00000 0.00000 0.00029 0.00029 -0.93828 D68 -0.00005 0.00000 0.00000 0.00015 0.00015 0.00009 D69 -1.82155 0.00002 0.00000 0.00075 0.00075 -1.82081 D70 1.79468 0.00002 0.00000 0.00232 0.00232 1.79700 D71 1.82149 -0.00002 0.00000 -0.00062 -0.00062 1.82087 D72 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00003 D73 -2.66696 0.00000 0.00000 0.00155 0.00155 -2.66541 D74 -1.79502 -0.00002 0.00000 -0.00159 -0.00159 -1.79661 D75 2.66667 0.00000 0.00000 -0.00099 -0.00099 2.66568 D76 -0.00028 0.00000 0.00000 0.00058 0.00058 0.00030 D77 1.83826 -0.00002 0.00000 -0.00082 -0.00082 1.83744 D78 -1.29545 0.00001 0.00000 -0.00002 -0.00002 -1.29547 D79 -0.09640 -0.00001 0.00000 -0.00036 -0.00036 -0.09676 D80 3.05308 0.00002 0.00000 0.00044 0.00044 3.05351 D81 -2.80058 -0.00001 0.00000 0.00049 0.00049 -2.80009 D82 0.34889 0.00002 0.00000 0.00129 0.00129 0.35018 D83 -0.64317 -0.00001 0.00000 0.00054 0.00054 -0.64263 D84 1.29949 0.00000 0.00000 0.00142 0.00142 1.30091 D85 -2.37003 0.00000 0.00000 0.00040 0.00039 -2.36963 D86 -1.83817 0.00002 0.00000 0.00063 0.00062 -1.83754 D87 1.29554 -0.00001 0.00000 -0.00021 -0.00021 1.29534 D88 0.09641 0.00001 0.00000 0.00040 0.00040 0.09681 D89 -3.05306 -0.00002 0.00000 -0.00043 -0.00043 -3.05349 D90 2.80087 0.00000 0.00000 -0.00104 -0.00104 2.79982 D91 -0.34860 -0.00002 0.00000 -0.00187 -0.00187 -0.35048 D92 0.64302 0.00001 0.00000 -0.00026 -0.00026 0.64276 D93 -1.29946 0.00000 0.00000 -0.00155 -0.00155 -1.30101 D94 2.36976 0.00000 0.00000 0.00015 0.00015 2.36991 D95 -0.15929 -0.00002 0.00000 -0.00066 -0.00066 -0.15995 D96 2.98932 0.00001 0.00000 0.00008 0.00008 2.98940 D97 0.15928 0.00002 0.00000 0.00065 0.00065 0.15994 D98 -2.98933 -0.00001 0.00000 -0.00006 -0.00006 -2.98939 D99 -0.32085 -0.00001 0.00000 0.00013 0.00013 -0.32072 D100 0.32115 0.00001 0.00000 -0.00065 -0.00065 0.32051 Item Value Threshold Converged? Maximum Force 0.000156 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.002985 0.001800 NO RMS Displacement 0.000647 0.001200 YES Predicted change in Energy=-4.776129D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.898795 -0.700610 1.479279 2 6 0 0.898654 0.702484 1.478556 3 6 0 1.308932 1.365966 0.326593 4 6 0 2.420513 0.779211 -0.519299 5 6 0 2.420723 -0.779054 -0.518445 6 6 0 1.309313 -1.365200 0.328071 7 6 0 -0.343694 -0.697372 -1.075038 8 6 0 -0.343808 0.696580 -1.075590 9 6 0 -1.494689 1.141612 -0.259275 10 8 0 -2.072191 -0.000001 0.309258 11 6 0 -1.494440 -1.141981 -0.258369 12 8 0 -1.929281 2.242241 -0.049625 13 8 0 -1.928840 -2.242515 -0.047815 14 1 0 0.370061 -1.239943 2.260566 15 1 0 0.369812 1.242511 2.259288 16 1 0 1.158032 2.440600 0.255736 17 1 0 3.368338 1.142486 -0.100584 18 1 0 2.376552 1.174755 -1.539554 19 1 0 3.368640 -1.141620 -0.099309 20 1 0 2.376889 -1.175730 -1.538259 21 1 0 1.158578 -2.439923 0.258249 22 1 0 0.055291 -1.343712 -1.845136 23 1 0 0.054868 1.342302 -1.846369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403094 0.000000 3 C 2.401590 1.391243 0.000000 4 C 2.915444 2.512642 1.515067 0.000000 5 C 2.512632 2.915418 2.559547 1.558265 0.000000 6 C 1.391217 2.401577 2.731167 2.559551 1.515054 7 C 2.840480 3.166049 2.992174 3.182763 2.821075 8 C 3.166000 2.840318 2.268423 2.820949 3.182850 9 C 3.484984 2.990147 2.872954 3.940527 4.368818 10 O 3.269031 3.269047 3.646665 4.634444 4.634468 11 C 2.990285 3.485091 3.806688 4.368744 3.940540 12 O 4.358433 3.564184 3.375711 4.613216 5.317006 13 O 3.564409 4.358618 4.862560 5.316954 4.613232 14 H 1.086669 2.159623 3.378238 4.001123 3.484327 15 H 2.159619 1.086667 2.152325 3.484332 4.001095 16 H 3.381044 2.140937 1.087487 2.225928 3.543998 17 H 3.462891 2.964224 2.115083 1.098027 2.182865 18 H 3.848911 3.393555 2.158443 1.095129 2.204991 19 H 2.964214 3.462832 3.272885 2.182872 1.098033 20 H 3.393529 3.848901 3.328427 2.204989 1.095123 21 H 2.140937 3.381040 3.809471 3.543993 2.225927 22 H 3.489529 3.993132 3.691934 3.443678 2.770237 23 H 3.993199 3.489479 2.508983 2.770282 3.443952 6 7 8 9 10 6 C 0.000000 7 C 2.268730 0.000000 8 C 2.992324 1.393952 0.000000 9 C 3.806770 2.317783 1.479510 0.000000 10 O 3.646737 2.321703 2.321710 1.400007 0.000000 11 C 2.873111 1.479474 2.317782 2.283593 1.400041 12 O 4.862589 3.493835 2.440368 1.201752 2.275274 13 O 3.375886 2.440358 3.493841 3.418408 2.275284 14 H 2.152306 3.453995 3.922966 3.936838 3.362983 15 H 3.378227 3.923005 3.453796 3.135236 3.363010 16 H 3.809492 3.724649 2.658864 2.998255 4.048918 17 H 3.272891 4.256033 3.863870 4.865615 5.574281 18 H 3.328422 3.334722 2.800763 4.077587 4.958778 19 H 2.115058 3.864042 4.256098 5.375007 5.574304 20 H 2.158427 2.800887 3.334936 4.689881 4.958828 21 H 1.087486 2.659127 3.724774 4.487209 4.048912 22 H 2.509155 1.081662 2.216815 3.330799 3.312574 23 H 3.692206 2.216771 1.081665 2.227166 3.312534 11 12 13 14 15 11 C 0.000000 12 O 3.418423 0.000000 13 O 1.201753 4.484756 0.000000 14 H 3.135441 4.769650 3.408624 0.000000 15 H 3.936983 3.408280 4.769898 2.482454 0.000000 16 H 4.487181 3.108712 5.617160 4.264579 2.463925 17 H 5.374969 5.410806 6.286582 4.498962 3.817088 18 H 4.689700 4.679702 5.695562 4.929268 4.296836 19 H 4.865681 6.286569 5.410907 3.817087 4.498892 20 H 4.077554 5.695758 4.679611 4.296807 4.929261 21 H 2.998342 5.617145 3.108826 2.463936 4.264578 22 H 2.227149 4.474532 2.824002 4.119057 4.861457 23 H 3.330730 2.824008 4.474462 4.861507 4.118928 16 17 18 19 20 16 H 0.000000 17 H 2.587957 0.000000 18 H 2.512016 1.747946 0.000000 19 H 4.224352 2.284106 2.902437 0.000000 20 H 4.216856 2.902414 2.350486 1.747945 0.000000 21 H 4.880524 4.224388 4.216806 2.588013 2.511953 22 H 4.466622 4.494543 3.438650 3.750605 2.347809 23 H 2.615736 3.750570 2.347856 4.494794 3.439070 21 22 23 21 H 0.000000 22 H 2.615941 0.000000 23 H 4.466858 2.686014 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.934052 0.701428 1.461058 2 6 0 -0.934046 -0.701666 1.460929 3 6 0 -1.310841 -1.365596 0.297839 4 6 0 -2.397376 -0.779089 -0.580159 5 6 0 -2.397437 0.779176 -0.579967 6 6 0 -1.310961 1.365570 0.298156 7 6 0 0.381940 0.696985 -1.056177 8 6 0 0.381915 -0.696967 -1.056139 9 6 0 1.508606 -1.141767 -0.206627 10 8 0 2.069516 0.000030 0.377924 11 6 0 1.508585 1.141826 -0.206688 12 8 0 1.936817 -2.242350 0.015993 13 8 0 1.936823 2.242406 0.015903 14 1 0 -0.428123 1.241040 2.257112 15 1 0 -0.428113 -1.241414 2.256887 16 1 0 -1.158070 -2.440275 0.231838 17 1 0 -3.356977 -1.142093 -0.188935 18 1 0 -2.323910 -1.175070 -1.598545 19 1 0 -3.357062 1.142013 -0.188630 20 1 0 -2.324023 1.175415 -1.598249 21 1 0 -1.158147 2.440249 0.232280 22 1 0 0.005513 1.343037 -1.837786 23 1 0 0.005673 -1.342977 -1.837876 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240155 0.8477148 0.6467041 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.3601767704 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.24D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 2\SB_ENDO_TS_GUESS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000027 -0.000099 -0.000010 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.683396786 A.U. after 8 cycles NFock= 8 Conv=0.65D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003437 -0.000007190 -0.000010222 2 6 0.000001988 0.000009951 -0.000020450 3 6 0.000013928 0.000001050 0.000021339 4 6 0.000007563 -0.000010141 -0.000013536 5 6 0.000012233 0.000009418 -0.000011246 6 6 0.000009222 -0.000003552 0.000011252 7 6 -0.000011991 0.000011095 -0.000005833 8 6 -0.000019183 -0.000012794 -0.000010816 9 6 0.000007152 0.000035347 0.000019151 10 8 -0.000023609 -0.000001983 0.000013802 11 6 0.000001653 -0.000036738 0.000027109 12 8 0.000008411 -0.000030928 0.000001740 13 8 0.000009750 0.000032286 0.000000691 14 1 0.000007017 -0.000000682 0.000001693 15 1 0.000007331 0.000001680 0.000002247 16 1 -0.000000617 0.000001024 -0.000003771 17 1 -0.000006623 0.000000743 -0.000012405 18 1 -0.000008463 -0.000008949 -0.000000824 19 1 -0.000007620 0.000000819 -0.000014575 20 1 -0.000008053 0.000007580 -0.000004077 21 1 0.000000472 -0.000001635 -0.000001881 22 1 -0.000003879 -0.000000121 0.000003387 23 1 -0.000000118 0.000003719 0.000007225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036738 RMS 0.000012560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034622 RMS 0.000004699 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02708 0.00073 0.00165 0.00521 0.00567 Eigenvalues --- 0.00966 0.00992 0.01404 0.01410 0.01495 Eigenvalues --- 0.01508 0.01672 0.02009 0.02168 0.02630 Eigenvalues --- 0.02860 0.02867 0.03230 0.03694 0.03815 Eigenvalues --- 0.03918 0.04019 0.04139 0.04422 0.04572 Eigenvalues --- 0.05127 0.05735 0.06041 0.06937 0.07278 Eigenvalues --- 0.07864 0.09225 0.10649 0.11568 0.11910 Eigenvalues --- 0.12466 0.13118 0.15137 0.16607 0.22656 Eigenvalues --- 0.22979 0.23258 0.24380 0.25518 0.25685 Eigenvalues --- 0.26196 0.27745 0.28368 0.28947 0.29212 Eigenvalues --- 0.31385 0.32599 0.32731 0.32935 0.33070 Eigenvalues --- 0.33374 0.33452 0.34067 0.40268 0.41575 Eigenvalues --- 0.43824 0.80574 0.82169 Eigenvectors required to have negative eigenvalues: R15 R7 D5 D11 D17 1 0.52853 0.52383 -0.14647 0.14507 -0.13894 D47 D8 D14 D75 D73 1 0.13843 -0.13632 0.13611 0.13450 -0.13187 RFO step: Lambda0=9.020677028D-09 Lambda=-2.08695398D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012137 RMS(Int)= 0.00000001 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 2.65146 0.00001 0.00000 -0.00003 -0.00003 2.65143 R2 2.62902 -0.00001 0.00000 0.00007 0.00007 2.62909 R3 2.05351 0.00000 0.00000 0.00000 0.00000 2.05351 R4 2.62907 -0.00001 0.00000 -0.00002 -0.00002 2.62905 R5 2.05350 0.00000 0.00000 0.00001 0.00001 2.05351 R6 2.86306 0.00000 0.00000 0.00001 0.00001 2.86307 R7 4.28670 0.00000 0.00000 0.00017 0.00017 4.28687 R8 2.05505 0.00000 0.00000 0.00000 0.00000 2.05506 R9 2.94469 -0.00001 0.00000 -0.00006 -0.00006 2.94464 R10 2.07497 -0.00001 0.00000 -0.00002 -0.00002 2.07495 R11 2.06949 -0.00001 0.00000 -0.00003 -0.00003 2.06946 R12 2.86304 0.00001 0.00000 0.00004 0.00004 2.86308 R13 2.07498 -0.00001 0.00000 -0.00004 -0.00004 2.07494 R14 2.06948 0.00000 0.00000 -0.00002 -0.00002 2.06946 R15 4.28728 0.00000 0.00000 -0.00084 -0.00084 4.28644 R16 2.05505 0.00000 0.00000 0.00001 0.00001 2.05506 R17 2.63419 -0.00001 0.00000 0.00004 0.00004 2.63422 R18 2.79580 0.00001 0.00000 0.00008 0.00008 2.79588 R19 2.04405 0.00000 0.00000 0.00001 0.00001 2.04405 R20 2.79587 0.00000 0.00000 -0.00004 -0.00004 2.79583 R21 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R22 2.64563 0.00001 0.00000 0.00010 0.00010 2.64573 R23 2.27098 -0.00003 0.00000 -0.00005 -0.00005 2.27094 R24 2.64569 0.00001 0.00000 -0.00002 -0.00002 2.64568 R25 2.27098 -0.00003 0.00000 -0.00005 -0.00005 2.27094 R26 4.43680 0.00000 0.00000 -0.00026 -0.00026 4.43655 R27 4.43672 0.00000 0.00000 -0.00009 -0.00009 4.43662 A1 2.06838 0.00000 0.00000 -0.00002 -0.00002 2.06836 A2 2.09052 0.00000 0.00000 0.00001 0.00001 2.09053 A3 2.09604 0.00000 0.00000 0.00000 0.00000 2.09603 A4 2.06837 0.00000 0.00000 0.00000 0.00000 2.06837 A5 2.09051 0.00000 0.00000 0.00002 0.00002 2.09053 A6 2.09603 0.00000 0.00000 0.00000 0.00000 2.09603 A7 2.08744 0.00000 0.00000 0.00002 0.00002 2.08747 A8 1.72767 0.00000 0.00000 -0.00009 -0.00009 1.72758 A9 2.07635 0.00000 0.00000 0.00003 0.00003 2.07637 A10 1.64602 0.00000 0.00000 -0.00005 -0.00005 1.64597 A11 2.03547 0.00000 0.00000 0.00001 0.00001 2.03548 A12 1.72159 0.00000 0.00000 0.00000 0.00000 1.72160 A13 1.96825 0.00000 0.00000 0.00001 0.00001 1.96826 A14 1.86741 0.00000 0.00000 -0.00001 -0.00001 1.86741 A15 1.92924 0.00000 0.00000 -0.00002 -0.00002 1.92922 A16 1.90765 0.00000 0.00000 0.00005 0.00005 1.90770 A17 1.94089 0.00000 0.00000 -0.00006 -0.00006 1.94083 A18 1.84462 0.00000 0.00000 0.00002 0.00002 1.84465 A19 1.96827 0.00000 0.00000 -0.00002 -0.00002 1.96825 A20 1.90765 0.00000 0.00000 0.00005 0.00005 1.90770 A21 1.94089 0.00000 0.00000 -0.00006 -0.00006 1.94083 A22 1.86739 0.00000 0.00000 0.00003 0.00003 1.86742 A23 1.92924 0.00000 0.00000 -0.00002 -0.00002 1.92921 A24 1.84462 0.00000 0.00000 0.00003 0.00003 1.84465 A25 2.08747 0.00000 0.00000 -0.00004 -0.00004 2.08744 A26 1.72759 0.00000 0.00000 0.00006 0.00006 1.72765 A27 2.07639 0.00000 0.00000 -0.00004 -0.00004 2.07635 A28 1.64592 0.00000 0.00000 0.00013 0.00013 1.64605 A29 2.03549 0.00000 0.00000 -0.00003 -0.00003 2.03546 A30 1.72158 0.00000 0.00000 0.00005 0.00005 1.72162 A31 1.86990 0.00000 0.00000 0.00012 0.00012 1.87002 A32 1.70809 0.00000 0.00000 0.00012 0.00012 1.70822 A33 1.56646 0.00000 0.00000 0.00011 0.00011 1.56657 A34 1.87619 0.00000 0.00000 -0.00003 -0.00003 1.87617 A35 2.21092 0.00000 0.00000 -0.00008 -0.00008 2.21083 A36 2.09478 0.00000 0.00000 -0.00006 -0.00006 2.09472 A37 1.87003 0.00000 0.00000 -0.00010 -0.00010 1.86993 A38 1.70817 0.00000 0.00000 0.00000 0.00000 1.70817 A39 1.56657 0.00000 0.00000 -0.00010 -0.00010 1.56647 A40 1.87616 0.00000 0.00000 0.00003 0.00003 1.87619 A41 2.21083 0.00000 0.00000 0.00007 0.00007 2.21090 A42 2.09475 0.00000 0.00000 -0.00001 -0.00001 2.09474 A43 1.87513 0.00000 0.00000 0.00002 0.00002 1.87515 A44 2.28240 0.00000 0.00000 0.00002 0.00002 2.28242 A45 2.12563 0.00000 0.00000 -0.00004 -0.00004 2.12559 A46 1.90738 -0.00001 0.00000 -0.00001 -0.00001 1.90736 A47 1.87512 0.00000 0.00000 0.00003 0.00003 1.87515 A48 2.28244 0.00000 0.00000 -0.00004 -0.00004 2.28239 A49 2.12560 0.00000 0.00000 0.00002 0.00002 2.12561 A50 1.75912 0.00000 0.00000 0.00001 0.00001 1.75913 A51 1.75912 0.00000 0.00000 0.00002 0.00002 1.75914 A52 1.80178 0.00000 0.00000 -0.00019 -0.00019 1.80159 A53 1.80159 0.00000 0.00000 0.00015 0.00015 1.80174 D1 0.00010 0.00000 0.00000 -0.00019 -0.00019 -0.00008 D2 2.88883 0.00000 0.00000 -0.00009 -0.00009 2.88874 D3 -2.88872 0.00000 0.00000 -0.00011 -0.00011 -2.88883 D4 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D5 0.61762 0.00000 0.00000 0.00018 0.00018 0.61780 D6 -1.13132 0.00000 0.00000 -0.00001 -0.00001 -1.13133 D7 -2.96652 0.00000 0.00000 -0.00009 -0.00009 -2.96662 D8 -2.77756 0.00000 0.00000 0.00010 0.00010 -2.77746 D9 1.75668 0.00000 0.00000 -0.00009 -0.00009 1.75660 D10 -0.07852 0.00000 0.00000 -0.00017 -0.00017 -0.07869 D11 -0.61777 0.00000 0.00000 0.00009 0.00009 -0.61768 D12 1.13134 0.00000 0.00000 -0.00001 -0.00001 1.13133 D13 2.96661 0.00000 0.00000 -0.00005 -0.00005 2.96655 D14 2.77751 0.00000 0.00000 -0.00001 -0.00001 2.77750 D15 -1.75656 0.00000 0.00000 -0.00011 -0.00011 -1.75667 D16 0.07870 0.00000 0.00000 -0.00016 -0.00016 0.07855 D17 0.58472 0.00000 0.00000 0.00001 0.00001 0.58473 D18 -1.51329 0.00000 0.00000 -0.00006 -0.00006 -1.51335 D19 2.76955 0.00000 0.00000 -0.00007 -0.00007 2.76948 D20 -1.21097 0.00000 0.00000 0.00013 0.00013 -1.21084 D21 2.97420 0.00000 0.00000 0.00007 0.00007 2.97426 D22 0.97386 0.00000 0.00000 0.00005 0.00005 0.97391 D23 -2.98957 0.00000 0.00000 0.00016 0.00016 -2.98941 D24 1.19560 0.00000 0.00000 0.00009 0.00009 1.19569 D25 -0.80473 0.00000 0.00000 0.00007 0.00007 -0.80466 D26 -0.98316 0.00000 0.00000 0.00012 0.00012 -0.98304 D27 0.95619 0.00000 0.00000 0.00012 0.00012 0.95631 D28 3.05577 0.00000 0.00000 0.00010 0.00010 3.05587 D29 1.12683 0.00000 0.00000 0.00012 0.00012 1.12695 D30 3.06618 0.00000 0.00000 0.00012 0.00012 3.06630 D31 -1.11743 0.00000 0.00000 0.00010 0.00010 -1.11732 D32 -3.10078 0.00000 0.00000 0.00011 0.00011 -3.10066 D33 -1.16143 0.00000 0.00000 0.00012 0.00012 -1.16131 D34 0.93815 0.00000 0.00000 0.00010 0.00010 0.93825 D35 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D36 -2.07472 0.00000 0.00000 -0.00006 -0.00006 -2.07478 D37 2.17851 0.00000 0.00000 -0.00009 -0.00009 2.17841 D38 2.07475 0.00000 0.00000 0.00003 0.00003 2.07478 D39 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D40 -2.02994 0.00000 0.00000 -0.00006 -0.00006 -2.03000 D41 -2.17848 0.00000 0.00000 0.00006 0.00006 -2.17842 D42 2.02998 0.00000 0.00000 0.00000 0.00000 2.02998 D43 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D44 -0.62525 0.00000 0.00000 -0.00011 -0.00011 -0.62536 D45 1.57500 0.00000 0.00000 -0.00015 -0.00015 1.57485 D46 -2.63991 0.00000 0.00000 -0.00010 -0.00010 -2.64001 D47 -0.58470 0.00000 0.00000 -0.00008 -0.00008 -0.58477 D48 1.21085 0.00000 0.00000 0.00007 0.00007 1.21092 D49 2.98937 0.00000 0.00000 0.00019 0.00019 2.98956 D50 1.51332 0.00000 0.00000 0.00000 0.00000 1.51332 D51 -2.97432 0.00000 0.00000 0.00014 0.00014 -2.97418 D52 -1.19580 0.00000 0.00000 0.00026 0.00026 -1.19554 D53 -2.76954 0.00001 0.00000 0.00004 0.00004 -2.76951 D54 -0.97400 0.00000 0.00000 0.00018 0.00018 -0.97381 D55 0.80452 0.00000 0.00000 0.00030 0.00030 0.80482 D56 -1.57476 0.00000 0.00000 -0.00025 -0.00025 -1.57501 D57 0.62552 0.00000 0.00000 -0.00034 -0.00034 0.62518 D58 2.64014 0.00000 0.00000 -0.00030 -0.00030 2.63985 D59 0.98299 0.00000 0.00000 0.00015 0.00015 0.98314 D60 -0.95632 0.00000 0.00000 0.00010 0.00010 -0.95623 D61 -3.05591 0.00000 0.00000 0.00013 0.00013 -3.05578 D62 -1.12699 0.00000 0.00000 0.00014 0.00014 -1.12685 D63 -3.06631 0.00000 0.00000 0.00009 0.00009 -3.06622 D64 1.11729 0.00000 0.00000 0.00013 0.00013 1.11741 D65 3.10062 0.00000 0.00000 0.00013 0.00013 3.10076 D66 1.16131 0.00000 0.00000 0.00008 0.00008 1.16139 D67 -0.93828 0.00000 0.00000 0.00012 0.00012 -0.93816 D68 0.00009 0.00000 0.00000 -0.00015 -0.00015 -0.00006 D69 -1.82081 0.00000 0.00000 -0.00013 -0.00013 -1.82093 D70 1.79700 0.00000 0.00000 -0.00033 -0.00033 1.79667 D71 1.82087 0.00000 0.00000 0.00002 0.00002 1.82090 D72 -0.00003 0.00000 0.00000 0.00005 0.00005 0.00002 D73 -2.66541 0.00000 0.00000 -0.00015 -0.00015 -2.66556 D74 -1.79661 0.00000 0.00000 -0.00036 -0.00036 -1.79697 D75 2.66568 0.00000 0.00000 -0.00033 -0.00033 2.66535 D76 0.00030 0.00000 0.00000 -0.00053 -0.00053 -0.00024 D77 1.83744 0.00000 0.00000 0.00024 0.00024 1.83768 D78 -1.29547 0.00000 0.00000 0.00016 0.00016 -1.29531 D79 -0.09676 0.00000 0.00000 0.00007 0.00007 -0.09669 D80 3.05351 0.00000 0.00000 -0.00001 -0.00001 3.05351 D81 -2.80009 0.00000 0.00000 0.00044 0.00044 -2.79966 D82 0.35018 0.00000 0.00000 0.00036 0.00036 0.35054 D83 -0.64263 0.00000 0.00000 -0.00015 -0.00015 -0.64278 D84 1.30091 0.00000 0.00000 0.00007 0.00007 1.30098 D85 -2.36963 0.00000 0.00000 -0.00035 -0.00035 -2.36999 D86 -1.83754 0.00000 0.00000 -0.00006 -0.00006 -1.83761 D87 1.29534 0.00000 0.00000 0.00006 0.00006 1.29540 D88 0.09681 0.00000 0.00000 -0.00016 -0.00016 0.09665 D89 -3.05349 0.00000 0.00000 -0.00003 -0.00003 -3.05353 D90 2.79982 0.00000 0.00000 0.00005 0.00005 2.79987 D91 -0.35048 0.00000 0.00000 0.00017 0.00017 -0.35030 D92 0.64276 0.00000 0.00000 -0.00005 -0.00005 0.64271 D93 -1.30101 0.00000 0.00000 0.00014 0.00014 -1.30087 D94 2.36991 0.00000 0.00000 -0.00010 -0.00010 2.36981 D95 -0.15995 0.00001 0.00000 0.00021 0.00021 -0.15974 D96 2.98940 0.00000 0.00000 0.00010 0.00010 2.98950 D97 0.15994 -0.00001 0.00000 -0.00018 -0.00018 0.15975 D98 -2.98939 0.00000 0.00000 -0.00011 -0.00011 -2.98950 D99 -0.32072 0.00000 0.00000 0.00009 0.00009 -0.32063 D100 0.32051 0.00000 0.00000 0.00024 0.00024 0.32074 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000595 0.001800 YES RMS Displacement 0.000121 0.001200 YES Predicted change in Energy=-5.924426D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4031 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3912 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0867 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3912 -DE/DX = 0.0 ! ! R5 R(2,15) 1.0867 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5151 -DE/DX = 0.0 ! ! R7 R(3,8) 2.2684 -DE/DX = 0.0 ! ! R8 R(3,16) 1.0875 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5583 -DE/DX = 0.0 ! ! R10 R(4,17) 1.098 -DE/DX = 0.0 ! ! R11 R(4,18) 1.0951 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5151 -DE/DX = 0.0 ! ! R13 R(5,19) 1.098 -DE/DX = 0.0 ! ! R14 R(5,20) 1.0951 -DE/DX = 0.0 ! ! R15 R(6,7) 2.2687 -DE/DX = 0.0 ! ! R16 R(6,21) 1.0875 -DE/DX = 0.0 ! ! R17 R(7,8) 1.394 -DE/DX = 0.0 ! ! R18 R(7,11) 1.4795 -DE/DX = 0.0 ! ! R19 R(7,22) 1.0817 -DE/DX = 0.0 ! ! R20 R(8,9) 1.4795 -DE/DX = 0.0 ! ! R21 R(8,23) 1.0817 -DE/DX = 0.0 ! ! R22 R(9,10) 1.4 -DE/DX = 0.0 ! ! R23 R(9,12) 1.2018 -DE/DX = 0.0 ! ! R24 R(10,11) 1.4 -DE/DX = 0.0 ! ! R25 R(11,13) 1.2018 -DE/DX = 0.0 ! ! R26 R(18,23) 2.3479 -DE/DX = 0.0 ! ! R27 R(20,22) 2.3478 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.5097 -DE/DX = 0.0 ! ! A2 A(2,1,14) 119.7779 -DE/DX = 0.0 ! ! A3 A(6,1,14) 120.094 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.509 -DE/DX = 0.0 ! ! A5 A(1,2,15) 119.7776 -DE/DX = 0.0 ! ! A6 A(3,2,15) 120.0937 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.6015 -DE/DX = 0.0 ! ! A8 A(2,3,8) 98.9882 -DE/DX = 0.0 ! ! A9 A(2,3,16) 118.966 -DE/DX = 0.0 ! ! A10 A(4,3,8) 94.3101 -DE/DX = 0.0 ! ! A11 A(4,3,16) 116.6239 -DE/DX = 0.0 ! ! A12 A(8,3,16) 98.6401 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.7725 -DE/DX = 0.0 ! ! A14 A(3,4,17) 106.9949 -DE/DX = 0.0 ! ! A15 A(3,4,18) 110.5372 -DE/DX = 0.0 ! ! A16 A(5,4,17) 109.3002 -DE/DX = 0.0 ! ! A17 A(5,4,18) 111.2047 -DE/DX = 0.0 ! ! A18 A(17,4,18) 105.6891 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.7735 -DE/DX = 0.0 ! ! A20 A(4,5,19) 109.3004 -DE/DX = 0.0 ! ! A21 A(4,5,20) 111.2049 -DE/DX = 0.0 ! ! A22 A(6,5,19) 106.9935 -DE/DX = 0.0 ! ! A23 A(6,5,20) 110.5372 -DE/DX = 0.0 ! ! A24 A(19,5,20) 105.6891 -DE/DX = 0.0 ! ! A25 A(1,6,5) 119.6034 -DE/DX = 0.0 ! ! A26 A(1,6,7) 98.9834 -DE/DX = 0.0 ! ! A27 A(1,6,21) 118.9683 -DE/DX = 0.0 ! ! A28 A(5,6,7) 94.3042 -DE/DX = 0.0 ! ! A29 A(5,6,21) 116.6249 -DE/DX = 0.0 ! ! A30 A(7,6,21) 98.639 -DE/DX = 0.0 ! ! A31 A(6,7,8) 107.1375 -DE/DX = 0.0 ! ! A32 A(6,7,11) 97.8665 -DE/DX = 0.0 ! ! A33 A(6,7,22) 89.7517 -DE/DX = 0.0 ! ! A34 A(8,7,11) 107.498 -DE/DX = 0.0 ! ! A35 A(8,7,22) 126.6761 -DE/DX = 0.0 ! ! A36 A(11,7,22) 120.0219 -DE/DX = 0.0 ! ! A37 A(3,8,7) 107.1446 -DE/DX = 0.0 ! ! A38 A(3,8,9) 97.8707 -DE/DX = 0.0 ! ! A39 A(3,8,23) 89.7578 -DE/DX = 0.0 ! ! A40 A(7,8,9) 107.4962 -DE/DX = 0.0 ! ! A41 A(7,8,23) 126.6712 -DE/DX = 0.0 ! ! A42 A(9,8,23) 120.0203 -DE/DX = 0.0 ! ! A43 A(8,9,10) 107.437 -DE/DX = 0.0 ! ! A44 A(8,9,12) 130.7717 -DE/DX = 0.0 ! ! A45 A(10,9,12) 121.7895 -DE/DX = 0.0 ! ! A46 A(9,10,11) 109.2846 -DE/DX = 0.0 ! ! A47 A(7,11,10) 107.4366 -DE/DX = 0.0 ! ! A48 A(7,11,13) 130.7739 -DE/DX = 0.0 ! ! A49 A(10,11,13) 121.7876 -DE/DX = 0.0 ! ! A50 A(4,18,23) 100.7902 -DE/DX = 0.0 ! ! A51 A(5,20,22) 100.7903 -DE/DX = 0.0 ! ! A52 A(7,22,20) 103.2342 -DE/DX = 0.0 ! ! A53 A(8,23,18) 103.2233 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0058 -DE/DX = 0.0 ! ! D2 D(6,1,2,15) 165.5176 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) -165.5117 -DE/DX = 0.0 ! ! D4 D(14,1,2,15) 0.0001 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 35.3873 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -64.82 -DE/DX = 0.0 ! ! D7 D(2,1,6,21) -169.9693 -DE/DX = 0.0 ! ! D8 D(14,1,6,5) -159.1424 -DE/DX = 0.0 ! ! D9 D(14,1,6,7) 100.6504 -DE/DX = 0.0 ! ! D10 D(14,1,6,21) -4.499 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -35.3955 -DE/DX = 0.0 ! ! D12 D(1,2,3,8) 64.8212 -DE/DX = 0.0 ! ! D13 D(1,2,3,16) 169.9741 -DE/DX = 0.0 ! ! D14 D(15,2,3,4) 159.1398 -DE/DX = 0.0 ! ! D15 D(15,2,3,8) -100.6435 -DE/DX = 0.0 ! ! D16 D(15,2,3,16) 4.5094 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 33.5022 -DE/DX = 0.0 ! ! D18 D(2,3,4,17) -86.7053 -DE/DX = 0.0 ! ! D19 D(2,3,4,18) 158.6838 -DE/DX = 0.0 ! ! D20 D(8,3,4,5) -69.3837 -DE/DX = 0.0 ! ! D21 D(8,3,4,17) 170.4088 -DE/DX = 0.0 ! ! D22 D(8,3,4,18) 55.7979 -DE/DX = 0.0 ! ! D23 D(16,3,4,5) -171.2895 -DE/DX = 0.0 ! ! D24 D(16,3,4,17) 68.5031 -DE/DX = 0.0 ! ! D25 D(16,3,4,18) -46.1079 -DE/DX = 0.0 ! ! D26 D(2,3,8,7) -56.3308 -DE/DX = 0.0 ! ! D27 D(2,3,8,9) 54.7855 -DE/DX = 0.0 ! ! D28 D(2,3,8,23) 175.0826 -DE/DX = 0.0 ! ! D29 D(4,3,8,7) 64.5628 -DE/DX = 0.0 ! ! D30 D(4,3,8,9) 175.6791 -DE/DX = 0.0 ! ! D31 D(4,3,8,23) -64.0238 -DE/DX = 0.0 ! ! D32 D(16,3,8,7) -177.6613 -DE/DX = 0.0 ! ! D33 D(16,3,8,9) -66.5451 -DE/DX = 0.0 ! ! D34 D(16,3,8,23) 53.7521 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 0.0003 -DE/DX = 0.0 ! ! D36 D(3,4,5,19) -118.8727 -DE/DX = 0.0 ! ! D37 D(3,4,5,20) 124.8193 -DE/DX = 0.0 ! ! D38 D(17,4,5,6) 118.8743 -DE/DX = 0.0 ! ! D39 D(17,4,5,19) 0.0013 -DE/DX = 0.0 ! ! D40 D(17,4,5,20) -116.3068 -DE/DX = 0.0 ! ! D41 D(18,4,5,6) -124.8178 -DE/DX = 0.0 ! ! D42 D(18,4,5,19) 116.3092 -DE/DX = 0.0 ! ! D43 D(18,4,5,20) 0.0011 -DE/DX = 0.0 ! ! D44 D(3,4,18,23) -35.8242 -DE/DX = 0.0 ! ! D45 D(5,4,18,23) 90.2409 -DE/DX = 0.0 ! ! D46 D(17,4,18,23) -151.2554 -DE/DX = 0.0 ! ! D47 D(4,5,6,1) -33.5006 -DE/DX = 0.0 ! ! D48 D(4,5,6,7) 69.3765 -DE/DX = 0.0 ! ! D49 D(4,5,6,21) 171.2781 -DE/DX = 0.0 ! ! D50 D(19,5,6,1) 86.7068 -DE/DX = 0.0 ! ! D51 D(19,5,6,7) -170.4161 -DE/DX = 0.0 ! ! D52 D(19,5,6,21) -68.5145 -DE/DX = 0.0 ! ! D53 D(20,5,6,1) -158.6831 -DE/DX = 0.0 ! ! D54 D(20,5,6,7) -55.806 -DE/DX = 0.0 ! ! D55 D(20,5,6,21) 46.0956 -DE/DX = 0.0 ! ! D56 D(4,5,20,22) -90.2269 -DE/DX = 0.0 ! ! D57 D(6,5,20,22) 35.8396 -DE/DX = 0.0 ! ! D58 D(19,5,20,22) 151.2692 -DE/DX = 0.0 ! ! D59 D(1,6,7,8) 56.3214 -DE/DX = 0.0 ! ! D60 D(1,6,7,11) -54.7933 -DE/DX = 0.0 ! ! D61 D(1,6,7,22) -175.0909 -DE/DX = 0.0 ! ! D62 D(5,6,7,8) -64.5719 -DE/DX = 0.0 ! ! D63 D(5,6,7,11) -175.6866 -DE/DX = 0.0 ! ! D64 D(5,6,7,22) 64.0159 -DE/DX = 0.0 ! ! D65 D(21,6,7,8) 177.6527 -DE/DX = 0.0 ! ! D66 D(21,6,7,11) 66.538 -DE/DX = 0.0 ! ! D67 D(21,6,7,22) -53.7595 -DE/DX = 0.0 ! ! D68 D(6,7,8,3) 0.0053 -DE/DX = 0.0 ! ! D69 D(6,7,8,9) -104.3245 -DE/DX = 0.0 ! ! D70 D(6,7,8,23) 102.9604 -DE/DX = 0.0 ! ! D71 D(11,7,8,3) 104.3282 -DE/DX = 0.0 ! ! D72 D(11,7,8,9) -0.0015 -DE/DX = 0.0 ! ! D73 D(11,7,8,23) -152.7167 -DE/DX = 0.0 ! ! D74 D(22,7,8,3) -102.938 -DE/DX = 0.0 ! ! D75 D(22,7,8,9) 152.7322 -DE/DX = 0.0 ! ! D76 D(22,7,8,23) 0.0171 -DE/DX = 0.0 ! ! D77 D(6,7,11,10) 105.2774 -DE/DX = 0.0 ! ! D78 D(6,7,11,13) -74.2251 -DE/DX = 0.0 ! ! D79 D(8,7,11,10) -5.544 -DE/DX = 0.0 ! ! D80 D(8,7,11,13) 174.9535 -DE/DX = 0.0 ! ! D81 D(22,7,11,10) -160.4336 -DE/DX = 0.0 ! ! D82 D(22,7,11,13) 20.0639 -DE/DX = 0.0 ! ! D83 D(6,7,22,20) -36.8201 -DE/DX = 0.0 ! ! D84 D(8,7,22,20) 74.5369 -DE/DX = 0.0 ! ! D85 D(11,7,22,20) -135.77 -DE/DX = 0.0 ! ! D86 D(3,8,9,10) -105.2835 -DE/DX = 0.0 ! ! D87 D(3,8,9,12) 74.2174 -DE/DX = 0.0 ! ! D88 D(7,8,9,10) 5.5467 -DE/DX = 0.0 ! ! D89 D(7,8,9,12) -174.9523 -DE/DX = 0.0 ! ! D90 D(23,8,9,10) 160.4181 -DE/DX = 0.0 ! ! D91 D(23,8,9,12) -20.0809 -DE/DX = 0.0 ! ! D92 D(3,8,23,18) 36.8274 -DE/DX = 0.0 ! ! D93 D(7,8,23,18) -74.5423 -DE/DX = 0.0 ! ! D94 D(9,8,23,18) 135.7856 -DE/DX = 0.0 ! ! D95 D(8,9,10,11) -9.1646 -DE/DX = 0.0 ! ! D96 D(12,9,10,11) 171.28 -DE/DX = 0.0 ! ! D97 D(9,10,11,7) 9.1637 -DE/DX = 0.0 ! ! D98 D(9,10,11,13) -171.2796 -DE/DX = 0.0 ! ! D99 D(4,18,23,8) -18.376 -DE/DX = 0.0 ! ! D100 D(5,20,22,7) 18.3637 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.898795 -0.700610 1.479279 2 6 0 0.898654 0.702484 1.478556 3 6 0 1.308932 1.365966 0.326593 4 6 0 2.420513 0.779211 -0.519299 5 6 0 2.420723 -0.779054 -0.518445 6 6 0 1.309313 -1.365200 0.328071 7 6 0 -0.343694 -0.697372 -1.075038 8 6 0 -0.343808 0.696580 -1.075590 9 6 0 -1.494689 1.141612 -0.259275 10 8 0 -2.072191 -0.000001 0.309258 11 6 0 -1.494440 -1.141981 -0.258369 12 8 0 -1.929281 2.242241 -0.049625 13 8 0 -1.928840 -2.242515 -0.047815 14 1 0 0.370061 -1.239943 2.260566 15 1 0 0.369812 1.242511 2.259288 16 1 0 1.158032 2.440600 0.255736 17 1 0 3.368338 1.142486 -0.100584 18 1 0 2.376552 1.174755 -1.539554 19 1 0 3.368640 -1.141620 -0.099309 20 1 0 2.376889 -1.175730 -1.538259 21 1 0 1.158578 -2.439923 0.258249 22 1 0 0.055291 -1.343712 -1.845136 23 1 0 0.054868 1.342302 -1.846369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403094 0.000000 3 C 2.401590 1.391243 0.000000 4 C 2.915444 2.512642 1.515067 0.000000 5 C 2.512632 2.915418 2.559547 1.558265 0.000000 6 C 1.391217 2.401577 2.731167 2.559551 1.515054 7 C 2.840480 3.166049 2.992174 3.182763 2.821075 8 C 3.166000 2.840318 2.268423 2.820949 3.182850 9 C 3.484984 2.990147 2.872954 3.940527 4.368818 10 O 3.269031 3.269047 3.646665 4.634444 4.634468 11 C 2.990285 3.485091 3.806688 4.368744 3.940540 12 O 4.358433 3.564184 3.375711 4.613216 5.317006 13 O 3.564409 4.358618 4.862560 5.316954 4.613232 14 H 1.086669 2.159623 3.378238 4.001123 3.484327 15 H 2.159619 1.086667 2.152325 3.484332 4.001095 16 H 3.381044 2.140937 1.087487 2.225928 3.543998 17 H 3.462891 2.964224 2.115083 1.098027 2.182865 18 H 3.848911 3.393555 2.158443 1.095129 2.204991 19 H 2.964214 3.462832 3.272885 2.182872 1.098033 20 H 3.393529 3.848901 3.328427 2.204989 1.095123 21 H 2.140937 3.381040 3.809471 3.543993 2.225927 22 H 3.489529 3.993132 3.691934 3.443678 2.770237 23 H 3.993199 3.489479 2.508983 2.770282 3.443952 6 7 8 9 10 6 C 0.000000 7 C 2.268730 0.000000 8 C 2.992324 1.393952 0.000000 9 C 3.806770 2.317783 1.479510 0.000000 10 O 3.646737 2.321703 2.321710 1.400007 0.000000 11 C 2.873111 1.479474 2.317782 2.283593 1.400041 12 O 4.862589 3.493835 2.440368 1.201752 2.275274 13 O 3.375886 2.440358 3.493841 3.418408 2.275284 14 H 2.152306 3.453995 3.922966 3.936838 3.362983 15 H 3.378227 3.923005 3.453796 3.135236 3.363010 16 H 3.809492 3.724649 2.658864 2.998255 4.048918 17 H 3.272891 4.256033 3.863870 4.865615 5.574281 18 H 3.328422 3.334722 2.800763 4.077587 4.958778 19 H 2.115058 3.864042 4.256098 5.375007 5.574304 20 H 2.158427 2.800887 3.334936 4.689881 4.958828 21 H 1.087486 2.659127 3.724774 4.487209 4.048912 22 H 2.509155 1.081662 2.216815 3.330799 3.312574 23 H 3.692206 2.216771 1.081665 2.227166 3.312534 11 12 13 14 15 11 C 0.000000 12 O 3.418423 0.000000 13 O 1.201753 4.484756 0.000000 14 H 3.135441 4.769650 3.408624 0.000000 15 H 3.936983 3.408280 4.769898 2.482454 0.000000 16 H 4.487181 3.108712 5.617160 4.264579 2.463925 17 H 5.374969 5.410806 6.286582 4.498962 3.817088 18 H 4.689700 4.679702 5.695562 4.929268 4.296836 19 H 4.865681 6.286569 5.410907 3.817087 4.498892 20 H 4.077554 5.695758 4.679611 4.296807 4.929261 21 H 2.998342 5.617145 3.108826 2.463936 4.264578 22 H 2.227149 4.474532 2.824002 4.119057 4.861457 23 H 3.330730 2.824008 4.474462 4.861507 4.118928 16 17 18 19 20 16 H 0.000000 17 H 2.587957 0.000000 18 H 2.512016 1.747946 0.000000 19 H 4.224352 2.284106 2.902437 0.000000 20 H 4.216856 2.902414 2.350486 1.747945 0.000000 21 H 4.880524 4.224388 4.216806 2.588013 2.511953 22 H 4.466622 4.494543 3.438650 3.750605 2.347809 23 H 2.615736 3.750570 2.347856 4.494794 3.439070 21 22 23 21 H 0.000000 22 H 2.615941 0.000000 23 H 4.466858 2.686014 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.934052 0.701428 1.461058 2 6 0 -0.934046 -0.701666 1.460929 3 6 0 -1.310841 -1.365596 0.297839 4 6 0 -2.397376 -0.779089 -0.580159 5 6 0 -2.397437 0.779176 -0.579967 6 6 0 -1.310961 1.365570 0.298156 7 6 0 0.381940 0.696985 -1.056177 8 6 0 0.381915 -0.696967 -1.056139 9 6 0 1.508606 -1.141767 -0.206627 10 8 0 2.069516 0.000030 0.377924 11 6 0 1.508585 1.141826 -0.206688 12 8 0 1.936817 -2.242350 0.015993 13 8 0 1.936823 2.242406 0.015903 14 1 0 -0.428123 1.241040 2.257112 15 1 0 -0.428113 -1.241414 2.256887 16 1 0 -1.158070 -2.440275 0.231838 17 1 0 -3.356977 -1.142093 -0.188935 18 1 0 -2.323910 -1.175070 -1.598545 19 1 0 -3.357062 1.142013 -0.188630 20 1 0 -2.324023 1.175415 -1.598249 21 1 0 -1.158147 2.440249 0.232280 22 1 0 0.005513 1.343037 -1.837786 23 1 0 0.005673 -1.342977 -1.837876 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240155 0.8477148 0.6467041 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20129 -19.14545 -19.14544 -10.32362 -10.32360 Alpha occ. eigenvalues -- -10.23150 -10.23147 -10.22562 -10.22505 -10.21708 Alpha occ. eigenvalues -- -10.21690 -10.20982 -10.20929 -1.12095 -1.05652 Alpha occ. eigenvalues -- -1.01835 -0.87274 -0.81557 -0.77178 -0.77020 Alpha occ. eigenvalues -- -0.68415 -0.64120 -0.62294 -0.61481 -0.57389 Alpha occ. eigenvalues -- -0.53480 -0.50385 -0.49400 -0.48970 -0.47057 Alpha occ. eigenvalues -- -0.46069 -0.44484 -0.43822 -0.43492 -0.42617 Alpha occ. eigenvalues -- -0.42026 -0.39955 -0.38853 -0.38175 -0.36456 Alpha occ. eigenvalues -- -0.35778 -0.34490 -0.31580 -0.29678 -0.27217 Alpha occ. eigenvalues -- -0.26657 -0.24228 Alpha virt. eigenvalues -- -0.06775 -0.05261 0.01827 0.05336 0.05760 Alpha virt. eigenvalues -- 0.09715 0.10259 0.10575 0.12020 0.13758 Alpha virt. eigenvalues -- 0.14171 0.15264 0.16666 0.17508 0.17706 Alpha virt. eigenvalues -- 0.19838 0.21244 0.22064 0.22442 0.25425 Alpha virt. eigenvalues -- 0.27490 0.27659 0.30572 0.32445 0.38987 Alpha virt. eigenvalues -- 0.39925 0.42227 0.44300 0.45560 0.46120 Alpha virt. eigenvalues -- 0.48479 0.49903 0.52376 0.54085 0.54211 Alpha virt. eigenvalues -- 0.55884 0.56251 0.57122 0.59321 0.61789 Alpha virt. eigenvalues -- 0.62010 0.63277 0.64372 0.65596 0.67822 Alpha virt. eigenvalues -- 0.70069 0.71689 0.72983 0.75264 0.77415 Alpha virt. eigenvalues -- 0.77518 0.78678 0.81831 0.82095 0.82293 Alpha virt. eigenvalues -- 0.82948 0.83576 0.84459 0.85552 0.86020 Alpha virt. eigenvalues -- 0.86573 0.87610 0.89301 0.90772 0.92058 Alpha virt. eigenvalues -- 0.94367 0.94388 0.97258 0.99760 1.03102 Alpha virt. eigenvalues -- 1.04347 1.04431 1.07564 1.07800 1.08165 Alpha virt. eigenvalues -- 1.14947 1.15944 1.18249 1.19677 1.23766 Alpha virt. eigenvalues -- 1.24275 1.31783 1.35069 1.35627 1.37405 Alpha virt. eigenvalues -- 1.38491 1.40375 1.43686 1.45296 1.48596 Alpha virt. eigenvalues -- 1.50205 1.51620 1.52380 1.61580 1.63363 Alpha virt. eigenvalues -- 1.69145 1.71423 1.72023 1.73004 1.76306 Alpha virt. eigenvalues -- 1.77756 1.77918 1.79643 1.80455 1.82032 Alpha virt. eigenvalues -- 1.82442 1.84874 1.85991 1.86522 1.89839 Alpha virt. eigenvalues -- 1.92883 1.95319 1.96029 1.98628 2.01076 Alpha virt. eigenvalues -- 2.04060 2.05346 2.07175 2.08676 2.08811 Alpha virt. eigenvalues -- 2.13515 2.14458 2.22480 2.22561 2.26000 Alpha virt. eigenvalues -- 2.26698 2.29475 2.29541 2.31459 2.37115 Alpha virt. eigenvalues -- 2.37561 2.38758 2.41448 2.42273 2.46730 Alpha virt. eigenvalues -- 2.52133 2.57990 2.58159 2.62350 2.64349 Alpha virt. eigenvalues -- 2.65797 2.67076 2.67365 2.69213 2.69764 Alpha virt. eigenvalues -- 2.72638 2.81354 2.83419 2.89750 2.92084 Alpha virt. eigenvalues -- 2.99338 3.03257 3.08489 3.14577 3.23701 Alpha virt. eigenvalues -- 4.03890 4.09578 4.10945 4.17761 4.30258 Alpha virt. eigenvalues -- 4.34169 4.40750 4.41729 4.50915 4.54854 Alpha virt. eigenvalues -- 4.55466 4.74079 4.93953 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.895946 0.512228 -0.042802 -0.028370 -0.031223 0.546519 2 C 0.512228 4.896000 0.546490 -0.031221 -0.028370 -0.042800 3 C -0.042802 0.546490 4.989205 0.372815 -0.031952 -0.021649 4 C -0.028370 -0.031221 0.372815 5.061523 0.327541 -0.031952 5 C -0.031223 -0.028370 -0.031952 0.327541 5.061520 0.372822 6 C 0.546519 -0.042800 -0.021649 -0.031952 0.372822 4.989157 7 C -0.003721 -0.030012 -0.018693 -0.010358 -0.012732 0.100593 8 C -0.030002 -0.003738 0.100632 -0.012746 -0.010355 -0.018684 9 C -0.000913 -0.002568 -0.005497 0.000742 0.000133 0.000234 10 O 0.003592 0.003593 -0.002028 -0.000007 -0.000007 -0.002028 11 C -0.002568 -0.000912 0.000234 0.000133 0.000741 -0.005487 12 O 0.000144 -0.002277 -0.002597 0.000089 0.000000 0.000023 13 O -0.002276 0.000144 0.000023 0.000000 0.000089 -0.002597 14 H 0.372195 -0.045390 0.005500 -0.000087 0.005056 -0.047014 15 H -0.045388 0.372194 -0.047013 0.005056 -0.000087 0.005500 16 H 0.006671 -0.038226 0.364727 -0.045643 0.004711 0.000227 17 H 0.001668 -0.005808 -0.035598 0.375141 -0.032130 0.001682 18 H 0.000743 0.003594 -0.033834 0.364442 -0.029462 0.001400 19 H -0.005809 0.001668 0.001682 -0.032131 0.375140 -0.035603 20 H 0.003594 0.000743 0.001400 -0.029462 0.364444 -0.033830 21 H -0.038226 0.006671 0.000227 0.004711 -0.045646 0.364728 22 H 0.000291 0.000617 0.000942 -0.000388 -0.003136 -0.009874 23 H 0.000617 0.000292 -0.009883 -0.003139 -0.000388 0.000943 7 8 9 10 11 12 1 C -0.003721 -0.030002 -0.000913 0.003592 -0.002568 0.000144 2 C -0.030012 -0.003738 -0.002568 0.003593 -0.000912 -0.002277 3 C -0.018693 0.100632 -0.005497 -0.002028 0.000234 -0.002597 4 C -0.010358 -0.012746 0.000742 -0.000007 0.000133 0.000089 5 C -0.012732 -0.010355 0.000133 -0.000007 0.000741 0.000000 6 C 0.100593 -0.018684 0.000234 -0.002028 -0.005487 0.000023 7 C 5.396995 0.368533 -0.030441 -0.099414 0.325428 0.003664 8 C 0.368533 5.397063 0.325388 -0.099422 -0.030436 -0.074188 9 C -0.030441 0.325388 4.305784 0.215555 -0.025548 0.610116 10 O -0.099414 -0.099422 0.215555 8.360678 0.215531 -0.065066 11 C 0.325428 -0.030436 -0.025548 0.215531 4.305764 0.000059 12 O 0.003664 -0.074188 0.610116 -0.065066 0.000059 7.984642 13 O -0.074187 0.003664 0.000058 -0.065068 0.610125 -0.000027 14 H 0.000664 -0.000076 -0.000066 -0.000306 0.001551 0.000002 15 H -0.000077 0.000663 0.001552 -0.000306 -0.000066 0.000300 16 H 0.001416 -0.013638 -0.000207 0.000070 -0.000021 0.002777 17 H 0.000187 0.002101 -0.000028 0.000000 0.000002 -0.000001 18 H 0.001199 -0.005206 0.000255 0.000000 -0.000019 0.000004 19 H 0.002100 0.000187 0.000002 0.000000 -0.000028 0.000000 20 H -0.005205 0.001199 -0.000019 0.000000 0.000255 0.000000 21 H -0.013631 0.001414 -0.000021 0.000070 -0.000206 0.000000 22 H 0.356128 -0.030385 0.003713 0.002656 -0.026624 -0.000034 23 H -0.030384 0.356128 -0.026621 0.002655 0.003712 0.000418 13 14 15 16 17 18 1 C -0.002276 0.372195 -0.045388 0.006671 0.001668 0.000743 2 C 0.000144 -0.045390 0.372194 -0.038226 -0.005808 0.003594 3 C 0.000023 0.005500 -0.047013 0.364727 -0.035598 -0.033834 4 C 0.000000 -0.000087 0.005056 -0.045643 0.375141 0.364442 5 C 0.000089 0.005056 -0.000087 0.004711 -0.032130 -0.029462 6 C -0.002597 -0.047014 0.005500 0.000227 0.001682 0.001400 7 C -0.074187 0.000664 -0.000077 0.001416 0.000187 0.001199 8 C 0.003664 -0.000076 0.000663 -0.013638 0.002101 -0.005206 9 C 0.000058 -0.000066 0.001552 -0.000207 -0.000028 0.000255 10 O -0.065068 -0.000306 -0.000306 0.000070 0.000000 0.000000 11 C 0.610125 0.001551 -0.000066 -0.000021 0.000002 -0.000019 12 O -0.000027 0.000002 0.000300 0.002777 -0.000001 0.000004 13 O 7.984637 0.000299 0.000002 0.000000 0.000000 0.000000 14 H 0.000299 0.557653 -0.006169 -0.000121 -0.000002 0.000012 15 H 0.000002 -0.006169 0.557646 -0.006575 -0.000088 -0.000151 16 H 0.000000 -0.000121 -0.006575 0.559474 -0.000718 -0.001300 17 H 0.000000 -0.000002 -0.000088 -0.000718 0.570719 -0.037927 18 H 0.000000 0.000012 -0.000151 -0.001300 -0.037927 0.587032 19 H -0.000001 -0.000088 -0.000002 -0.000094 -0.011446 0.004233 20 H 0.000004 -0.000151 0.000012 -0.000142 0.004233 -0.009547 21 H 0.002776 -0.006575 -0.000121 -0.000004 -0.000094 -0.000142 22 H 0.000418 -0.000073 0.000007 -0.000042 0.000014 -0.000242 23 H -0.000034 0.000007 -0.000073 -0.000242 0.000061 0.004556 19 20 21 22 23 1 C -0.005809 0.003594 -0.038226 0.000291 0.000617 2 C 0.001668 0.000743 0.006671 0.000617 0.000292 3 C 0.001682 0.001400 0.000227 0.000942 -0.009883 4 C -0.032131 -0.029462 0.004711 -0.000388 -0.003139 5 C 0.375140 0.364444 -0.045646 -0.003136 -0.000388 6 C -0.035603 -0.033830 0.364728 -0.009874 0.000943 7 C 0.002100 -0.005205 -0.013631 0.356128 -0.030384 8 C 0.000187 0.001199 0.001414 -0.030385 0.356128 9 C 0.000002 -0.000019 -0.000021 0.003713 -0.026621 10 O 0.000000 0.000000 0.000070 0.002656 0.002655 11 C -0.000028 0.000255 -0.000206 -0.026624 0.003712 12 O 0.000000 0.000000 0.000000 -0.000034 0.000418 13 O -0.000001 0.000004 0.002776 0.000418 -0.000034 14 H -0.000088 -0.000151 -0.006575 -0.000073 0.000007 15 H -0.000002 0.000012 -0.000121 0.000007 -0.000073 16 H -0.000094 -0.000142 -0.000004 -0.000042 -0.000242 17 H -0.011446 0.004233 -0.000094 0.000014 0.000061 18 H 0.004233 -0.009547 -0.000142 -0.000242 0.004556 19 H 0.570723 -0.037927 -0.000717 0.000061 0.000014 20 H -0.037927 0.587023 -0.001302 0.004555 -0.000242 21 H -0.000717 -0.001302 0.559469 -0.000241 -0.000042 22 H 0.000061 0.004555 -0.000241 0.527686 -0.002602 23 H 0.000014 -0.000242 -0.000042 -0.002602 0.527679 Mulliken charges: 1 1 C -0.112915 2 C -0.112914 3 C -0.132331 4 C -0.286689 5 C -0.286709 6 C -0.132309 7 C -0.228053 8 C -0.228096 9 C 0.628396 10 O -0.470747 11 C 0.628379 12 O -0.458047 13 O -0.458049 14 H 0.163179 15 H 0.163182 16 H 0.166901 17 H 0.168035 18 H 0.150360 19 H 0.168037 20 H 0.150366 21 H 0.166902 22 H 0.176553 23 H 0.176568 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.050264 2 C 0.050268 3 C 0.034570 4 C 0.031706 5 C 0.031693 6 C 0.034593 7 C -0.051500 8 C -0.051528 9 C 0.628396 10 O -0.470747 11 C 0.628379 12 O -0.458047 13 O -0.458049 Electronic spatial extent (au): = 1919.9537 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.9140 Y= -0.0001 Z= -1.5519 Tot= 6.1142 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.1736 YY= -82.0846 ZZ= -69.1606 XY= -0.0008 XZ= -0.6979 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7007 YY= -4.6117 ZZ= 8.3123 XY= -0.0008 XZ= -0.6979 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.7857 YYY= -0.0006 ZZZ= 1.7529 XYY= -27.6206 XXY= 0.0002 XXZ= -9.5782 XZZ= 7.9224 YZZ= -0.0002 YYZ= -1.0048 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1271.7520 YYYY= -846.9497 ZZZZ= -371.7598 XXXY= -0.0021 XXXZ= -3.5562 YYYX= -0.0041 YYYZ= 0.0021 ZZZX= 14.3645 ZZZY= 0.0003 XXYY= -393.4805 XXZZ= -282.8036 YYZZ= -183.2141 XXYZ= 0.0019 YYXZ= 1.2255 ZZXY= -0.0012 N-N= 8.133601767704D+02 E-N=-3.054091315878D+03 KE= 6.071003279894D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP82|FTS|RB3LYP|6-31G(d)|C10H10O3|SB4510|0 5-Dec-2013|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=conne ctivity||Endo TS optimization and freq. computation - B3LYP, 6-31G(d)| |0,1|C,0.8987952195,-0.7006096114,1.4792793654|C,0.8986540605,0.702484 1891,1.478556017|C,1.3089321746,1.3659664469,0.3265925423|C,2.42051291 94,0.7792109385,-0.5192994695|C,2.420722692,-0.7790541118,-0.518445264 8|C,1.3093126439,-1.3651997282,0.3280707233|C,-0.3436935105,-0.6973720 933,-1.0750383035|C,-0.3438075154,0.6965798482,-1.0755899239|C,-1.4946 885878,1.1416115289,-0.2592752498|O,-2.0721913235,-0.0000010426,0.3092 578577|C,-1.4944403432,-1.1419808962,-0.2583686673|O,-1.9292810225,2.2 422409197,-0.0496253495|O,-1.9288404369,-2.2425147097,-0.047814638|H,0 .3700612765,-1.2399430877,2.2605657226|H,0.3698123313,1.2425107077,2.2 592884628|H,1.1580315476,2.4405999819,0.2557363883|H,3.3683378886,1.14 24857881,-0.1005842944|H,2.3765522425,1.1747551629,-1.5395542386|H,3.3 686398382,-1.1416199987,-0.0993091378|H,2.3768887734,-1.1757300795,-1. 538259248|H,1.1585778817,-2.4399229553,0.2582489835|H,0.0552905839,-1. 3437115843,-1.8451356963|H,0.0548676662,1.3423023869,-1.8463685814||Ve rsion=EM64W-G09RevD.01|State=1-A|HF=-612.6833968|RMSD=6.541e-009|RMSF= 1.256e-005|Dipole=2.3434661,0.0000481,-0.5428882|Quadrupole=-2.773914, -3.4286697,6.2025836,-0.0003837,0.2592701,0.00369|PG=C01 [X(C10H10O3)] ||@ KINETICS FACT --------- = ------- MECHANISM FICTION Job cpu time: 0 days 0 hours 35 minutes 43.0 seconds. File lengths (MBytes): RWF= 130 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 05 12:57:23 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=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:\Comp lab - physical\Part 2\SB_ENDO_TS_GUESS_2.chk" ------------------------------------------------------------ Endo TS optimization and freq. computation - B3LYP, 6-31G(d) ------------------------------------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.8987952195,-0.7006096114,1.4792793654 C,0,0.8986540605,0.7024841891,1.478556017 C,0,1.3089321746,1.3659664469,0.3265925423 C,0,2.4205129194,0.7792109385,-0.5192994695 C,0,2.420722692,-0.7790541118,-0.5184452648 C,0,1.3093126439,-1.3651997282,0.3280707233 C,0,-0.3436935105,-0.6973720933,-1.0750383035 C,0,-0.3438075154,0.6965798482,-1.0755899239 C,0,-1.4946885878,1.1416115289,-0.2592752498 O,0,-2.0721913235,-0.0000010426,0.3092578577 C,0,-1.4944403432,-1.1419808962,-0.2583686673 O,0,-1.9292810225,2.2422409197,-0.0496253495 O,0,-1.9288404369,-2.2425147097,-0.047814638 H,0,0.3700612765,-1.2399430877,2.2605657226 H,0,0.3698123313,1.2425107077,2.2592884628 H,0,1.1580315476,2.4405999819,0.2557363883 H,0,3.3683378886,1.1424857881,-0.1005842944 H,0,2.3765522425,1.1747551629,-1.5395542386 H,0,3.3686398382,-1.1416199987,-0.0993091378 H,0,2.3768887734,-1.1757300795,-1.538259248 H,0,1.1585778817,-2.4399229553,0.2582489835 H,0,0.0552905839,-1.3437115843,-1.8451356963 H,0,0.0548676662,1.3423023869,-1.8463685814 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4031 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3912 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.0867 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3912 calculate D2E/DX2 analytically ! ! R5 R(2,15) 1.0867 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5151 calculate D2E/DX2 analytically ! ! R7 R(3,8) 2.2684 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.0875 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5583 calculate D2E/DX2 analytically ! ! R10 R(4,17) 1.098 calculate D2E/DX2 analytically ! ! R11 R(4,18) 1.0951 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5151 calculate D2E/DX2 analytically ! ! R13 R(5,19) 1.098 calculate D2E/DX2 analytically ! ! R14 R(5,20) 1.0951 calculate D2E/DX2 analytically ! ! R15 R(6,7) 2.2687 calculate D2E/DX2 analytically ! ! R16 R(6,21) 1.0875 calculate D2E/DX2 analytically ! ! R17 R(7,8) 1.394 calculate D2E/DX2 analytically ! ! R18 R(7,11) 1.4795 calculate D2E/DX2 analytically ! ! R19 R(7,22) 1.0817 calculate D2E/DX2 analytically ! ! R20 R(8,9) 1.4795 calculate D2E/DX2 analytically ! ! R21 R(8,23) 1.0817 calculate D2E/DX2 analytically ! ! R22 R(9,10) 1.4 calculate D2E/DX2 analytically ! ! R23 R(9,12) 1.2018 calculate D2E/DX2 analytically ! ! R24 R(10,11) 1.4 calculate D2E/DX2 analytically ! ! R25 R(11,13) 1.2018 calculate D2E/DX2 analytically ! ! R26 R(18,23) 2.3479 calculate D2E/DX2 analytically ! ! R27 R(20,22) 2.3478 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.5097 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 119.7779 calculate D2E/DX2 analytically ! ! A3 A(6,1,14) 120.094 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.509 calculate D2E/DX2 analytically ! ! A5 A(1,2,15) 119.7776 calculate D2E/DX2 analytically ! ! A6 A(3,2,15) 120.0937 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.6015 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 98.9882 calculate D2E/DX2 analytically ! ! A9 A(2,3,16) 118.966 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 94.3101 calculate D2E/DX2 analytically ! ! A11 A(4,3,16) 116.6239 calculate D2E/DX2 analytically ! ! A12 A(8,3,16) 98.6401 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.7725 calculate D2E/DX2 analytically ! ! A14 A(3,4,17) 106.9949 calculate D2E/DX2 analytically ! ! A15 A(3,4,18) 110.5372 calculate D2E/DX2 analytically ! ! A16 A(5,4,17) 109.3002 calculate D2E/DX2 analytically ! ! A17 A(5,4,18) 111.2047 calculate D2E/DX2 analytically ! ! A18 A(17,4,18) 105.6891 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 112.7735 calculate D2E/DX2 analytically ! ! A20 A(4,5,19) 109.3004 calculate D2E/DX2 analytically ! ! A21 A(4,5,20) 111.2049 calculate D2E/DX2 analytically ! ! A22 A(6,5,19) 106.9935 calculate D2E/DX2 analytically ! ! A23 A(6,5,20) 110.5372 calculate D2E/DX2 analytically ! ! A24 A(19,5,20) 105.6891 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 119.6034 calculate D2E/DX2 analytically ! ! A26 A(1,6,7) 98.9834 calculate D2E/DX2 analytically ! ! A27 A(1,6,21) 118.9683 calculate D2E/DX2 analytically ! ! A28 A(5,6,7) 94.3042 calculate D2E/DX2 analytically ! ! A29 A(5,6,21) 116.6249 calculate D2E/DX2 analytically ! ! A30 A(7,6,21) 98.639 calculate D2E/DX2 analytically ! ! A31 A(6,7,8) 107.1375 calculate D2E/DX2 analytically ! ! A32 A(6,7,11) 97.8665 calculate D2E/DX2 analytically ! ! A33 A(6,7,22) 89.7517 calculate D2E/DX2 analytically ! ! A34 A(8,7,11) 107.498 calculate D2E/DX2 analytically ! ! A35 A(8,7,22) 126.6761 calculate D2E/DX2 analytically ! ! A36 A(11,7,22) 120.0219 calculate D2E/DX2 analytically ! ! A37 A(3,8,7) 107.1446 calculate D2E/DX2 analytically ! ! A38 A(3,8,9) 97.8707 calculate D2E/DX2 analytically ! ! A39 A(3,8,23) 89.7578 calculate D2E/DX2 analytically ! ! A40 A(7,8,9) 107.4962 calculate D2E/DX2 analytically ! ! A41 A(7,8,23) 126.6712 calculate D2E/DX2 analytically ! ! A42 A(9,8,23) 120.0203 calculate D2E/DX2 analytically ! ! A43 A(8,9,10) 107.437 calculate D2E/DX2 analytically ! ! A44 A(8,9,12) 130.7717 calculate D2E/DX2 analytically ! ! A45 A(10,9,12) 121.7895 calculate D2E/DX2 analytically ! ! A46 A(9,10,11) 109.2846 calculate D2E/DX2 analytically ! ! A47 A(7,11,10) 107.4366 calculate D2E/DX2 analytically ! ! A48 A(7,11,13) 130.7739 calculate D2E/DX2 analytically ! ! A49 A(10,11,13) 121.7876 calculate D2E/DX2 analytically ! ! A50 A(4,18,23) 100.7902 calculate D2E/DX2 analytically ! ! A51 A(5,20,22) 100.7903 calculate D2E/DX2 analytically ! ! A52 A(7,22,20) 103.2342 calculate D2E/DX2 analytically ! ! A53 A(8,23,18) 103.2233 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0058 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,15) 165.5176 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) -165.5117 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,15) 0.0001 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 35.3873 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) -64.82 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,21) -169.9693 calculate D2E/DX2 analytically ! ! D8 D(14,1,6,5) -159.1424 calculate D2E/DX2 analytically ! ! D9 D(14,1,6,7) 100.6504 calculate D2E/DX2 analytically ! ! D10 D(14,1,6,21) -4.499 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -35.3955 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,8) 64.8212 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,16) 169.9741 calculate D2E/DX2 analytically ! ! D14 D(15,2,3,4) 159.1398 calculate D2E/DX2 analytically ! ! D15 D(15,2,3,8) -100.6435 calculate D2E/DX2 analytically ! ! D16 D(15,2,3,16) 4.5094 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 33.5022 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,17) -86.7053 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,18) 158.6838 calculate D2E/DX2 analytically ! ! D20 D(8,3,4,5) -69.3837 calculate D2E/DX2 analytically ! ! D21 D(8,3,4,17) 170.4088 calculate D2E/DX2 analytically ! ! D22 D(8,3,4,18) 55.7979 calculate D2E/DX2 analytically ! ! D23 D(16,3,4,5) -171.2895 calculate D2E/DX2 analytically ! ! D24 D(16,3,4,17) 68.5031 calculate D2E/DX2 analytically ! ! D25 D(16,3,4,18) -46.1079 calculate D2E/DX2 analytically ! ! D26 D(2,3,8,7) -56.3308 calculate D2E/DX2 analytically ! ! D27 D(2,3,8,9) 54.7855 calculate D2E/DX2 analytically ! ! D28 D(2,3,8,23) 175.0826 calculate D2E/DX2 analytically ! ! D29 D(4,3,8,7) 64.5628 calculate D2E/DX2 analytically ! ! D30 D(4,3,8,9) 175.6791 calculate D2E/DX2 analytically ! ! D31 D(4,3,8,23) -64.0238 calculate D2E/DX2 analytically ! ! D32 D(16,3,8,7) -177.6613 calculate D2E/DX2 analytically ! ! D33 D(16,3,8,9) -66.5451 calculate D2E/DX2 analytically ! ! D34 D(16,3,8,23) 53.7521 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 0.0003 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,19) -118.8727 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,20) 124.8193 calculate D2E/DX2 analytically ! ! D38 D(17,4,5,6) 118.8743 calculate D2E/DX2 analytically ! ! D39 D(17,4,5,19) 0.0013 calculate D2E/DX2 analytically ! ! D40 D(17,4,5,20) -116.3068 calculate D2E/DX2 analytically ! ! D41 D(18,4,5,6) -124.8178 calculate D2E/DX2 analytically ! ! D42 D(18,4,5,19) 116.3092 calculate D2E/DX2 analytically ! ! D43 D(18,4,5,20) 0.0011 calculate D2E/DX2 analytically ! ! D44 D(3,4,18,23) -35.8242 calculate D2E/DX2 analytically ! ! D45 D(5,4,18,23) 90.2409 calculate D2E/DX2 analytically ! ! D46 D(17,4,18,23) -151.2554 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,1) -33.5006 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,7) 69.3765 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,21) 171.2781 calculate D2E/DX2 analytically ! ! D50 D(19,5,6,1) 86.7068 calculate D2E/DX2 analytically ! ! D51 D(19,5,6,7) -170.4161 calculate D2E/DX2 analytically ! ! D52 D(19,5,6,21) -68.5145 calculate D2E/DX2 analytically ! ! D53 D(20,5,6,1) -158.6831 calculate D2E/DX2 analytically ! ! D54 D(20,5,6,7) -55.806 calculate D2E/DX2 analytically ! ! D55 D(20,5,6,21) 46.0956 calculate D2E/DX2 analytically ! ! D56 D(4,5,20,22) -90.2269 calculate D2E/DX2 analytically ! ! D57 D(6,5,20,22) 35.8396 calculate D2E/DX2 analytically ! ! D58 D(19,5,20,22) 151.2692 calculate D2E/DX2 analytically ! ! D59 D(1,6,7,8) 56.3214 calculate D2E/DX2 analytically ! ! D60 D(1,6,7,11) -54.7933 calculate D2E/DX2 analytically ! ! D61 D(1,6,7,22) -175.0909 calculate D2E/DX2 analytically ! ! D62 D(5,6,7,8) -64.5719 calculate D2E/DX2 analytically ! ! D63 D(5,6,7,11) -175.6866 calculate D2E/DX2 analytically ! ! D64 D(5,6,7,22) 64.0159 calculate D2E/DX2 analytically ! ! D65 D(21,6,7,8) 177.6527 calculate D2E/DX2 analytically ! ! D66 D(21,6,7,11) 66.538 calculate D2E/DX2 analytically ! ! D67 D(21,6,7,22) -53.7595 calculate D2E/DX2 analytically ! ! D68 D(6,7,8,3) 0.0053 calculate D2E/DX2 analytically ! ! D69 D(6,7,8,9) -104.3245 calculate D2E/DX2 analytically ! ! D70 D(6,7,8,23) 102.9604 calculate D2E/DX2 analytically ! ! D71 D(11,7,8,3) 104.3282 calculate D2E/DX2 analytically ! ! D72 D(11,7,8,9) -0.0015 calculate D2E/DX2 analytically ! ! D73 D(11,7,8,23) -152.7167 calculate D2E/DX2 analytically ! ! D74 D(22,7,8,3) -102.938 calculate D2E/DX2 analytically ! ! D75 D(22,7,8,9) 152.7322 calculate D2E/DX2 analytically ! ! D76 D(22,7,8,23) 0.0171 calculate D2E/DX2 analytically ! ! D77 D(6,7,11,10) 105.2774 calculate D2E/DX2 analytically ! ! D78 D(6,7,11,13) -74.2251 calculate D2E/DX2 analytically ! ! D79 D(8,7,11,10) -5.544 calculate D2E/DX2 analytically ! ! D80 D(8,7,11,13) 174.9535 calculate D2E/DX2 analytically ! ! D81 D(22,7,11,10) -160.4336 calculate D2E/DX2 analytically ! ! D82 D(22,7,11,13) 20.0639 calculate D2E/DX2 analytically ! ! D83 D(6,7,22,20) -36.8201 calculate D2E/DX2 analytically ! ! D84 D(8,7,22,20) 74.5369 calculate D2E/DX2 analytically ! ! D85 D(11,7,22,20) -135.77 calculate D2E/DX2 analytically ! ! D86 D(3,8,9,10) -105.2835 calculate D2E/DX2 analytically ! ! D87 D(3,8,9,12) 74.2174 calculate D2E/DX2 analytically ! ! D88 D(7,8,9,10) 5.5467 calculate D2E/DX2 analytically ! ! D89 D(7,8,9,12) -174.9523 calculate D2E/DX2 analytically ! ! D90 D(23,8,9,10) 160.4181 calculate D2E/DX2 analytically ! ! D91 D(23,8,9,12) -20.0809 calculate D2E/DX2 analytically ! ! D92 D(3,8,23,18) 36.8274 calculate D2E/DX2 analytically ! ! D93 D(7,8,23,18) -74.5423 calculate D2E/DX2 analytically ! ! D94 D(9,8,23,18) 135.7856 calculate D2E/DX2 analytically ! ! D95 D(8,9,10,11) -9.1646 calculate D2E/DX2 analytically ! ! D96 D(12,9,10,11) 171.28 calculate D2E/DX2 analytically ! ! D97 D(9,10,11,7) 9.1637 calculate D2E/DX2 analytically ! ! D98 D(9,10,11,13) -171.2796 calculate D2E/DX2 analytically ! ! D99 D(4,18,23,8) -18.376 calculate D2E/DX2 analytically ! ! D100 D(5,20,22,7) 18.3637 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 0.898795 -0.700610 1.479279 2 6 0 0.898654 0.702484 1.478556 3 6 0 1.308932 1.365966 0.326593 4 6 0 2.420513 0.779211 -0.519299 5 6 0 2.420723 -0.779054 -0.518445 6 6 0 1.309313 -1.365200 0.328071 7 6 0 -0.343694 -0.697372 -1.075038 8 6 0 -0.343808 0.696580 -1.075590 9 6 0 -1.494689 1.141612 -0.259275 10 8 0 -2.072191 -0.000001 0.309258 11 6 0 -1.494440 -1.141981 -0.258369 12 8 0 -1.929281 2.242241 -0.049625 13 8 0 -1.928840 -2.242515 -0.047815 14 1 0 0.370061 -1.239943 2.260566 15 1 0 0.369812 1.242511 2.259288 16 1 0 1.158032 2.440600 0.255736 17 1 0 3.368338 1.142486 -0.100584 18 1 0 2.376552 1.174755 -1.539554 19 1 0 3.368640 -1.141620 -0.099309 20 1 0 2.376889 -1.175730 -1.538259 21 1 0 1.158578 -2.439923 0.258249 22 1 0 0.055291 -1.343712 -1.845136 23 1 0 0.054868 1.342302 -1.846369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403094 0.000000 3 C 2.401590 1.391243 0.000000 4 C 2.915444 2.512642 1.515067 0.000000 5 C 2.512632 2.915418 2.559547 1.558265 0.000000 6 C 1.391217 2.401577 2.731167 2.559551 1.515054 7 C 2.840480 3.166049 2.992174 3.182763 2.821075 8 C 3.166000 2.840318 2.268423 2.820949 3.182850 9 C 3.484984 2.990147 2.872954 3.940527 4.368818 10 O 3.269031 3.269047 3.646665 4.634444 4.634468 11 C 2.990285 3.485091 3.806688 4.368744 3.940540 12 O 4.358433 3.564184 3.375711 4.613216 5.317006 13 O 3.564409 4.358618 4.862560 5.316954 4.613232 14 H 1.086669 2.159623 3.378238 4.001123 3.484327 15 H 2.159619 1.086667 2.152325 3.484332 4.001095 16 H 3.381044 2.140937 1.087487 2.225928 3.543998 17 H 3.462891 2.964224 2.115083 1.098027 2.182865 18 H 3.848911 3.393555 2.158443 1.095129 2.204991 19 H 2.964214 3.462832 3.272885 2.182872 1.098033 20 H 3.393529 3.848901 3.328427 2.204989 1.095123 21 H 2.140937 3.381040 3.809471 3.543993 2.225927 22 H 3.489529 3.993132 3.691934 3.443678 2.770237 23 H 3.993199 3.489479 2.508983 2.770282 3.443952 6 7 8 9 10 6 C 0.000000 7 C 2.268730 0.000000 8 C 2.992324 1.393952 0.000000 9 C 3.806770 2.317783 1.479510 0.000000 10 O 3.646737 2.321703 2.321710 1.400007 0.000000 11 C 2.873111 1.479474 2.317782 2.283593 1.400041 12 O 4.862589 3.493835 2.440368 1.201752 2.275274 13 O 3.375886 2.440358 3.493841 3.418408 2.275284 14 H 2.152306 3.453995 3.922966 3.936838 3.362983 15 H 3.378227 3.923005 3.453796 3.135236 3.363010 16 H 3.809492 3.724649 2.658864 2.998255 4.048918 17 H 3.272891 4.256033 3.863870 4.865615 5.574281 18 H 3.328422 3.334722 2.800763 4.077587 4.958778 19 H 2.115058 3.864042 4.256098 5.375007 5.574304 20 H 2.158427 2.800887 3.334936 4.689881 4.958828 21 H 1.087486 2.659127 3.724774 4.487209 4.048912 22 H 2.509155 1.081662 2.216815 3.330799 3.312574 23 H 3.692206 2.216771 1.081665 2.227166 3.312534 11 12 13 14 15 11 C 0.000000 12 O 3.418423 0.000000 13 O 1.201753 4.484756 0.000000 14 H 3.135441 4.769650 3.408624 0.000000 15 H 3.936983 3.408280 4.769898 2.482454 0.000000 16 H 4.487181 3.108712 5.617160 4.264579 2.463925 17 H 5.374969 5.410806 6.286582 4.498962 3.817088 18 H 4.689700 4.679702 5.695562 4.929268 4.296836 19 H 4.865681 6.286569 5.410907 3.817087 4.498892 20 H 4.077554 5.695758 4.679611 4.296807 4.929261 21 H 2.998342 5.617145 3.108826 2.463936 4.264578 22 H 2.227149 4.474532 2.824002 4.119057 4.861457 23 H 3.330730 2.824008 4.474462 4.861507 4.118928 16 17 18 19 20 16 H 0.000000 17 H 2.587957 0.000000 18 H 2.512016 1.747946 0.000000 19 H 4.224352 2.284106 2.902437 0.000000 20 H 4.216856 2.902414 2.350486 1.747945 0.000000 21 H 4.880524 4.224388 4.216806 2.588013 2.511953 22 H 4.466622 4.494543 3.438650 3.750605 2.347809 23 H 2.615736 3.750570 2.347856 4.494794 3.439070 21 22 23 21 H 0.000000 22 H 2.615941 0.000000 23 H 4.466858 2.686014 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.934052 0.701428 1.461058 2 6 0 -0.934046 -0.701666 1.460929 3 6 0 -1.310841 -1.365596 0.297839 4 6 0 -2.397376 -0.779089 -0.580159 5 6 0 -2.397437 0.779176 -0.579967 6 6 0 -1.310961 1.365570 0.298156 7 6 0 0.381940 0.696985 -1.056177 8 6 0 0.381915 -0.696967 -1.056139 9 6 0 1.508606 -1.141767 -0.206627 10 8 0 2.069516 0.000030 0.377924 11 6 0 1.508585 1.141826 -0.206688 12 8 0 1.936817 -2.242350 0.015993 13 8 0 1.936823 2.242406 0.015903 14 1 0 -0.428123 1.241040 2.257112 15 1 0 -0.428113 -1.241414 2.256887 16 1 0 -1.158070 -2.440275 0.231838 17 1 0 -3.356977 -1.142093 -0.188935 18 1 0 -2.323910 -1.175070 -1.598545 19 1 0 -3.357062 1.142013 -0.188630 20 1 0 -2.324023 1.175415 -1.598249 21 1 0 -1.158147 2.440249 0.232280 22 1 0 0.005513 1.343037 -1.837786 23 1 0 0.005673 -1.342977 -1.837876 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240155 0.8477148 0.6467041 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.3601767704 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.24D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 2\SB_ENDO_TS_GUESS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.683396786 A.U. after 1 cycles NFock= 1 Conv=0.70D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.76D+02 8.46D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.26D+01 6.82D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 6.44D-01 1.30D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.67D-03 1.59D-02. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.18D-05 5.88D-04. 56 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.06D-08 1.65D-05. 9 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 7.72D-12 3.20D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 6.50D-15 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 413 with 72 vectors. Isotropic polarizability for W= 0.000000 110.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20129 -19.14545 -19.14544 -10.32362 -10.32360 Alpha occ. eigenvalues -- -10.23150 -10.23147 -10.22562 -10.22506 -10.21708 Alpha occ. eigenvalues -- -10.21690 -10.20982 -10.20929 -1.12095 -1.05652 Alpha occ. eigenvalues -- -1.01835 -0.87274 -0.81557 -0.77178 -0.77020 Alpha occ. eigenvalues -- -0.68415 -0.64120 -0.62294 -0.61481 -0.57389 Alpha occ. eigenvalues -- -0.53480 -0.50385 -0.49400 -0.48970 -0.47057 Alpha occ. eigenvalues -- -0.46069 -0.44484 -0.43822 -0.43492 -0.42617 Alpha occ. eigenvalues -- -0.42026 -0.39955 -0.38853 -0.38175 -0.36456 Alpha occ. eigenvalues -- -0.35778 -0.34490 -0.31580 -0.29678 -0.27217 Alpha occ. eigenvalues -- -0.26657 -0.24228 Alpha virt. eigenvalues -- -0.06775 -0.05261 0.01827 0.05336 0.05760 Alpha virt. eigenvalues -- 0.09715 0.10259 0.10575 0.12020 0.13758 Alpha virt. eigenvalues -- 0.14171 0.15264 0.16666 0.17508 0.17706 Alpha virt. eigenvalues -- 0.19838 0.21244 0.22064 0.22442 0.25425 Alpha virt. eigenvalues -- 0.27490 0.27659 0.30572 0.32445 0.38987 Alpha virt. eigenvalues -- 0.39925 0.42227 0.44300 0.45560 0.46120 Alpha virt. eigenvalues -- 0.48479 0.49903 0.52376 0.54085 0.54211 Alpha virt. eigenvalues -- 0.55884 0.56251 0.57122 0.59321 0.61789 Alpha virt. eigenvalues -- 0.62010 0.63277 0.64372 0.65596 0.67822 Alpha virt. eigenvalues -- 0.70069 0.71689 0.72983 0.75264 0.77415 Alpha virt. eigenvalues -- 0.77518 0.78678 0.81831 0.82095 0.82293 Alpha virt. eigenvalues -- 0.82948 0.83576 0.84459 0.85552 0.86020 Alpha virt. eigenvalues -- 0.86573 0.87610 0.89301 0.90772 0.92058 Alpha virt. eigenvalues -- 0.94367 0.94388 0.97258 0.99760 1.03102 Alpha virt. eigenvalues -- 1.04347 1.04431 1.07564 1.07800 1.08165 Alpha virt. eigenvalues -- 1.14947 1.15944 1.18249 1.19677 1.23766 Alpha virt. eigenvalues -- 1.24275 1.31783 1.35069 1.35627 1.37405 Alpha virt. eigenvalues -- 1.38491 1.40375 1.43686 1.45296 1.48596 Alpha virt. eigenvalues -- 1.50205 1.51620 1.52380 1.61580 1.63363 Alpha virt. eigenvalues -- 1.69145 1.71423 1.72023 1.73004 1.76306 Alpha virt. eigenvalues -- 1.77756 1.77918 1.79643 1.80455 1.82032 Alpha virt. eigenvalues -- 1.82442 1.84874 1.85991 1.86522 1.89839 Alpha virt. eigenvalues -- 1.92883 1.95319 1.96029 1.98628 2.01076 Alpha virt. eigenvalues -- 2.04060 2.05346 2.07175 2.08676 2.08811 Alpha virt. eigenvalues -- 2.13515 2.14458 2.22480 2.22561 2.26000 Alpha virt. eigenvalues -- 2.26698 2.29475 2.29541 2.31459 2.37115 Alpha virt. eigenvalues -- 2.37561 2.38758 2.41448 2.42273 2.46730 Alpha virt. eigenvalues -- 2.52133 2.57990 2.58159 2.62350 2.64349 Alpha virt. eigenvalues -- 2.65797 2.67076 2.67364 2.69213 2.69764 Alpha virt. eigenvalues -- 2.72638 2.81354 2.83419 2.89750 2.92084 Alpha virt. eigenvalues -- 2.99338 3.03257 3.08489 3.14577 3.23701 Alpha virt. eigenvalues -- 4.03890 4.09578 4.10945 4.17761 4.30258 Alpha virt. eigenvalues -- 4.34169 4.40750 4.41729 4.50915 4.54854 Alpha virt. eigenvalues -- 4.55466 4.74079 4.93953 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.895945 0.512229 -0.042802 -0.028370 -0.031223 0.546519 2 C 0.512229 4.896000 0.546490 -0.031221 -0.028370 -0.042800 3 C -0.042802 0.546490 4.989206 0.372815 -0.031952 -0.021649 4 C -0.028370 -0.031221 0.372815 5.061523 0.327541 -0.031952 5 C -0.031223 -0.028370 -0.031952 0.327541 5.061520 0.372822 6 C 0.546519 -0.042800 -0.021649 -0.031952 0.372822 4.989156 7 C -0.003721 -0.030012 -0.018693 -0.010358 -0.012732 0.100593 8 C -0.030002 -0.003738 0.100632 -0.012746 -0.010355 -0.018684 9 C -0.000913 -0.002568 -0.005497 0.000742 0.000133 0.000234 10 O 0.003592 0.003593 -0.002028 -0.000007 -0.000007 -0.002028 11 C -0.002568 -0.000912 0.000234 0.000133 0.000741 -0.005487 12 O 0.000144 -0.002277 -0.002597 0.000089 0.000000 0.000023 13 O -0.002276 0.000144 0.000023 0.000000 0.000089 -0.002597 14 H 0.372195 -0.045390 0.005500 -0.000087 0.005056 -0.047014 15 H -0.045388 0.372194 -0.047013 0.005056 -0.000087 0.005500 16 H 0.006671 -0.038226 0.364727 -0.045643 0.004711 0.000227 17 H 0.001668 -0.005808 -0.035598 0.375141 -0.032130 0.001682 18 H 0.000743 0.003594 -0.033834 0.364442 -0.029462 0.001400 19 H -0.005809 0.001668 0.001682 -0.032131 0.375140 -0.035603 20 H 0.003594 0.000743 0.001400 -0.029462 0.364444 -0.033830 21 H -0.038226 0.006671 0.000227 0.004711 -0.045646 0.364728 22 H 0.000291 0.000617 0.000942 -0.000388 -0.003136 -0.009874 23 H 0.000617 0.000292 -0.009883 -0.003139 -0.000388 0.000943 7 8 9 10 11 12 1 C -0.003721 -0.030002 -0.000913 0.003592 -0.002568 0.000144 2 C -0.030012 -0.003738 -0.002568 0.003593 -0.000912 -0.002277 3 C -0.018693 0.100632 -0.005497 -0.002028 0.000234 -0.002597 4 C -0.010358 -0.012746 0.000742 -0.000007 0.000133 0.000089 5 C -0.012732 -0.010355 0.000133 -0.000007 0.000741 0.000000 6 C 0.100593 -0.018684 0.000234 -0.002028 -0.005487 0.000023 7 C 5.396997 0.368533 -0.030441 -0.099414 0.325428 0.003664 8 C 0.368533 5.397065 0.325387 -0.099422 -0.030436 -0.074188 9 C -0.030441 0.325387 4.305785 0.215555 -0.025548 0.610116 10 O -0.099414 -0.099422 0.215555 8.360677 0.215531 -0.065067 11 C 0.325428 -0.030436 -0.025548 0.215531 4.305764 0.000059 12 O 0.003664 -0.074188 0.610116 -0.065067 0.000059 7.984642 13 O -0.074187 0.003664 0.000058 -0.065068 0.610125 -0.000027 14 H 0.000664 -0.000076 -0.000066 -0.000306 0.001551 0.000002 15 H -0.000077 0.000663 0.001552 -0.000306 -0.000066 0.000300 16 H 0.001416 -0.013638 -0.000207 0.000070 -0.000021 0.002777 17 H 0.000187 0.002101 -0.000028 0.000000 0.000002 -0.000001 18 H 0.001199 -0.005206 0.000255 0.000000 -0.000019 0.000004 19 H 0.002100 0.000187 0.000002 0.000000 -0.000028 0.000000 20 H -0.005205 0.001199 -0.000019 0.000000 0.000255 0.000000 21 H -0.013631 0.001414 -0.000021 0.000070 -0.000206 0.000000 22 H 0.356128 -0.030385 0.003713 0.002656 -0.026624 -0.000034 23 H -0.030384 0.356128 -0.026621 0.002655 0.003712 0.000418 13 14 15 16 17 18 1 C -0.002276 0.372195 -0.045388 0.006671 0.001668 0.000743 2 C 0.000144 -0.045390 0.372194 -0.038226 -0.005808 0.003594 3 C 0.000023 0.005500 -0.047013 0.364727 -0.035598 -0.033834 4 C 0.000000 -0.000087 0.005056 -0.045643 0.375141 0.364442 5 C 0.000089 0.005056 -0.000087 0.004711 -0.032130 -0.029462 6 C -0.002597 -0.047014 0.005500 0.000227 0.001682 0.001400 7 C -0.074187 0.000664 -0.000077 0.001416 0.000187 0.001199 8 C 0.003664 -0.000076 0.000663 -0.013638 0.002101 -0.005206 9 C 0.000058 -0.000066 0.001552 -0.000207 -0.000028 0.000255 10 O -0.065068 -0.000306 -0.000306 0.000070 0.000000 0.000000 11 C 0.610125 0.001551 -0.000066 -0.000021 0.000002 -0.000019 12 O -0.000027 0.000002 0.000300 0.002777 -0.000001 0.000004 13 O 7.984638 0.000299 0.000002 0.000000 0.000000 0.000000 14 H 0.000299 0.557653 -0.006169 -0.000121 -0.000002 0.000012 15 H 0.000002 -0.006169 0.557647 -0.006575 -0.000088 -0.000151 16 H 0.000000 -0.000121 -0.006575 0.559474 -0.000718 -0.001300 17 H 0.000000 -0.000002 -0.000088 -0.000718 0.570719 -0.037927 18 H 0.000000 0.000012 -0.000151 -0.001300 -0.037927 0.587032 19 H -0.000001 -0.000088 -0.000002 -0.000094 -0.011446 0.004233 20 H 0.000004 -0.000151 0.000012 -0.000142 0.004233 -0.009547 21 H 0.002776 -0.006575 -0.000121 -0.000004 -0.000094 -0.000142 22 H 0.000418 -0.000073 0.000007 -0.000042 0.000014 -0.000242 23 H -0.000034 0.000007 -0.000073 -0.000242 0.000061 0.004556 19 20 21 22 23 1 C -0.005809 0.003594 -0.038226 0.000291 0.000617 2 C 0.001668 0.000743 0.006671 0.000617 0.000292 3 C 0.001682 0.001400 0.000227 0.000942 -0.009883 4 C -0.032131 -0.029462 0.004711 -0.000388 -0.003139 5 C 0.375140 0.364444 -0.045646 -0.003136 -0.000388 6 C -0.035603 -0.033830 0.364728 -0.009874 0.000943 7 C 0.002100 -0.005205 -0.013631 0.356128 -0.030384 8 C 0.000187 0.001199 0.001414 -0.030385 0.356128 9 C 0.000002 -0.000019 -0.000021 0.003713 -0.026621 10 O 0.000000 0.000000 0.000070 0.002656 0.002655 11 C -0.000028 0.000255 -0.000206 -0.026624 0.003712 12 O 0.000000 0.000000 0.000000 -0.000034 0.000418 13 O -0.000001 0.000004 0.002776 0.000418 -0.000034 14 H -0.000088 -0.000151 -0.006575 -0.000073 0.000007 15 H -0.000002 0.000012 -0.000121 0.000007 -0.000073 16 H -0.000094 -0.000142 -0.000004 -0.000042 -0.000242 17 H -0.011446 0.004233 -0.000094 0.000014 0.000061 18 H 0.004233 -0.009547 -0.000142 -0.000242 0.004556 19 H 0.570723 -0.037927 -0.000717 0.000061 0.000014 20 H -0.037927 0.587023 -0.001302 0.004555 -0.000242 21 H -0.000717 -0.001302 0.559469 -0.000241 -0.000042 22 H 0.000061 0.004555 -0.000241 0.527686 -0.002602 23 H 0.000014 -0.000242 -0.000042 -0.002602 0.527679 Mulliken charges: 1 1 C -0.112914 2 C -0.112913 3 C -0.132331 4 C -0.286689 5 C -0.286709 6 C -0.132308 7 C -0.228054 8 C -0.228097 9 C 0.628395 10 O -0.470746 11 C 0.628379 12 O -0.458046 13 O -0.458049 14 H 0.163179 15 H 0.163182 16 H 0.166901 17 H 0.168035 18 H 0.150360 19 H 0.168037 20 H 0.150366 21 H 0.166902 22 H 0.176554 23 H 0.176568 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.050265 2 C 0.050269 3 C 0.034570 4 C 0.031706 5 C 0.031693 6 C 0.034594 7 C -0.051500 8 C -0.051529 9 C 0.628395 10 O -0.470746 11 C 0.628379 12 O -0.458046 13 O -0.458049 APT charges: 1 1 C -0.096307 2 C -0.096289 3 C 0.114420 4 C 0.074790 5 C 0.074752 6 C 0.114527 7 C -0.140911 8 C -0.140707 9 C 1.079542 10 O -0.751988 11 C 1.079634 12 O -0.706620 13 O -0.706658 14 H 0.048044 15 H 0.048050 16 H 0.003863 17 H -0.024412 18 H -0.020090 19 H -0.024413 20 H -0.020081 21 H 0.003858 22 H 0.043507 23 H 0.043488 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.048263 2 C -0.048239 3 C 0.118283 4 C 0.030289 5 C 0.030259 6 C 0.118386 7 C -0.097404 8 C -0.097219 9 C 1.079542 10 O -0.751988 11 C 1.079634 12 O -0.706620 13 O -0.706658 Electronic spatial extent (au): = 1919.9536 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.9140 Y= -0.0001 Z= -1.5519 Tot= 6.1142 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.1735 YY= -82.0846 ZZ= -69.1606 XY= -0.0008 XZ= -0.6979 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7006 YY= -4.6117 ZZ= 8.3123 XY= -0.0008 XZ= -0.6979 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.7857 YYY= -0.0006 ZZZ= 1.7529 XYY= -27.6206 XXY= 0.0002 XXZ= -9.5782 XZZ= 7.9224 YZZ= -0.0002 YYZ= -1.0048 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1271.7517 YYYY= -846.9496 ZZZZ= -371.7597 XXXY= -0.0021 XXXZ= -3.5562 YYYX= -0.0042 YYYZ= 0.0021 ZZZX= 14.3645 ZZZY= 0.0003 XXYY= -393.4804 XXZZ= -282.8036 YYZZ= -183.2141 XXYZ= 0.0019 YYXZ= 1.2255 ZZXY= -0.0012 N-N= 8.133601767704D+02 E-N=-3.054091319128D+03 KE= 6.071003261417D+02 Exact polarizability: 116.719 0.001 120.941 -1.897 -0.001 93.076 Approx polarizability: 182.091 0.007 232.711 -16.758 -0.006 170.744 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 --- -446.8057 -14.1459 -0.0009 -0.0007 -0.0002 4.6754 Low frequencies --- 11.3094 59.6945 118.3636 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 16.2482724 23.7224237 7.2750450 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 -- -446.8051 59.6809 118.3415 Red. masses -- 7.5743 4.5309 6.0189 Frc consts -- 0.8909 0.0095 0.0497 IR Inten -- 1.4528 1.2853 0.2308 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 -0.02 0.04 -0.16 0.07 0.10 0.04 -0.04 2 6 -0.01 -0.06 -0.02 -0.04 -0.16 -0.07 -0.10 0.04 0.04 3 6 -0.28 -0.09 0.24 -0.05 -0.03 -0.15 -0.18 0.02 0.08 4 6 -0.01 0.00 0.01 0.01 0.11 -0.12 -0.04 0.12 -0.03 5 6 -0.01 0.00 0.01 -0.01 0.11 0.12 0.04 0.12 0.03 6 6 -0.28 0.09 0.24 0.05 -0.03 0.15 0.18 0.02 -0.08 7 6 0.27 -0.08 -0.25 -0.01 -0.05 -0.04 -0.04 -0.15 -0.02 8 6 0.27 0.08 -0.25 0.01 -0.05 0.04 0.04 -0.15 0.02 9 6 0.04 0.01 -0.02 0.01 0.03 0.10 0.10 -0.05 -0.02 10 8 0.01 0.00 0.03 0.00 0.07 0.00 0.00 0.00 0.00 11 6 0.04 -0.01 -0.02 -0.01 0.03 -0.10 -0.10 -0.05 0.02 12 8 -0.01 0.00 0.01 0.00 0.04 0.20 0.28 0.00 -0.10 13 8 -0.01 0.00 0.01 0.00 0.04 -0.20 -0.28 0.00 0.10 14 1 0.23 -0.01 -0.12 0.09 -0.27 0.11 0.19 0.01 -0.08 15 1 0.23 0.01 -0.12 -0.09 -0.27 -0.11 -0.19 0.01 0.08 16 1 -0.16 -0.07 0.14 -0.12 -0.03 -0.23 -0.32 0.00 0.14 17 1 -0.10 0.02 -0.17 -0.02 0.04 -0.25 -0.11 0.16 -0.17 18 1 0.13 -0.01 0.02 0.08 0.27 -0.18 0.07 0.15 -0.03 19 1 -0.10 -0.02 -0.17 0.02 0.04 0.25 0.11 0.16 0.17 20 1 0.13 0.01 0.02 -0.08 0.27 0.18 -0.07 0.15 0.03 21 1 -0.16 0.07 0.14 0.12 -0.03 0.23 0.32 0.00 -0.14 22 1 -0.13 0.07 0.08 -0.08 -0.10 -0.04 -0.03 -0.20 -0.07 23 1 -0.13 -0.07 0.08 0.08 -0.10 0.04 0.03 -0.20 0.07 4 5 6 A A A Frequencies -- 126.1250 164.5942 175.5146 Red. masses -- 6.9818 4.9145 15.1630 Frc consts -- 0.0654 0.0784 0.2752 IR Inten -- 4.0280 0.0020 2.3997 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 0.00 -0.09 -0.07 0.11 0.04 0.05 0.00 -0.01 2 6 0.26 0.00 -0.09 0.07 0.11 -0.04 0.05 0.00 -0.01 3 6 0.14 0.00 -0.05 0.23 0.13 -0.12 0.01 0.00 0.00 4 6 0.04 0.00 0.06 0.14 0.05 -0.08 0.00 0.00 0.02 5 6 0.04 0.00 0.06 -0.14 0.05 0.08 0.00 0.00 0.02 6 6 0.14 0.00 -0.05 -0.23 0.13 0.12 0.01 0.00 0.00 7 6 0.03 0.00 -0.17 0.05 -0.10 -0.08 0.00 0.00 -0.03 8 6 0.03 0.00 -0.17 -0.05 -0.10 0.08 0.00 0.00 -0.03 9 6 -0.12 -0.01 0.01 0.04 -0.07 0.02 -0.08 0.02 0.06 10 8 -0.20 0.00 0.08 0.00 -0.07 0.00 -0.53 0.00 0.55 11 6 -0.12 0.01 0.01 -0.04 -0.07 -0.02 -0.08 -0.02 0.06 12 8 -0.21 -0.01 0.15 0.08 -0.07 -0.03 0.26 0.08 -0.31 13 8 -0.21 0.01 0.15 -0.08 -0.07 0.03 0.26 -0.08 -0.31 14 1 0.36 0.00 -0.15 -0.11 0.13 0.05 0.07 0.00 -0.02 15 1 0.36 0.00 -0.16 0.11 0.13 -0.05 0.07 0.00 -0.02 16 1 0.15 0.01 -0.08 0.25 0.14 -0.09 -0.01 -0.01 0.01 17 1 0.09 0.00 0.17 0.19 -0.16 -0.15 0.01 0.00 0.04 18 1 -0.06 0.00 0.06 0.23 0.18 -0.13 -0.02 0.00 0.02 19 1 0.09 0.00 0.17 -0.19 -0.16 0.15 0.01 0.00 0.04 20 1 -0.06 0.00 0.06 -0.23 0.18 0.13 -0.02 0.00 0.02 21 1 0.15 -0.01 -0.08 -0.25 0.14 0.09 -0.01 0.01 0.01 22 1 0.06 0.01 -0.17 -0.02 -0.13 -0.06 0.09 -0.02 -0.09 23 1 0.06 -0.01 -0.17 0.02 -0.13 0.06 0.09 0.02 -0.09 7 8 9 A A A Frequencies -- 208.6517 242.2987 365.1695 Red. masses -- 1.9728 3.9024 3.2795 Frc consts -- 0.0506 0.1350 0.2577 IR Inten -- 1.0713 2.7883 0.1424 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 0.04 -0.07 0.00 0.15 0.17 0.00 -0.06 2 6 0.05 -0.04 -0.04 -0.07 0.00 0.15 0.17 0.00 -0.06 3 6 0.05 0.02 -0.07 0.08 -0.01 0.10 -0.10 -0.02 0.05 4 6 -0.09 0.05 0.11 0.23 0.00 -0.08 0.03 0.00 -0.11 5 6 0.09 0.05 -0.11 0.23 0.00 -0.08 0.03 0.00 -0.11 6 6 -0.05 0.02 0.07 0.08 0.01 0.10 -0.10 0.02 0.05 7 6 0.02 -0.03 -0.03 -0.03 -0.01 -0.04 -0.09 -0.01 0.15 8 6 -0.02 -0.03 0.03 -0.03 0.01 -0.04 -0.09 0.01 0.15 9 6 0.02 -0.01 0.02 -0.06 0.00 -0.04 -0.03 0.00 0.05 10 8 0.00 0.00 0.00 -0.07 0.00 -0.02 0.05 0.00 0.02 11 6 -0.02 -0.01 -0.02 -0.06 0.00 -0.04 -0.03 0.00 0.05 12 8 0.05 0.00 0.00 -0.10 -0.02 -0.06 -0.04 -0.02 -0.06 13 8 -0.05 0.00 0.00 -0.10 0.02 -0.06 -0.04 0.02 -0.06 14 1 -0.11 -0.05 0.08 -0.20 0.00 0.23 0.36 0.01 -0.19 15 1 0.11 -0.05 -0.08 -0.20 0.00 0.23 0.36 -0.01 -0.19 16 1 0.03 0.02 -0.13 0.10 0.00 0.12 -0.17 -0.03 0.08 17 1 -0.03 0.22 0.42 0.15 0.02 -0.25 -0.04 -0.01 -0.31 18 1 -0.40 -0.09 0.14 0.40 0.00 -0.06 0.23 0.00 -0.09 19 1 0.03 0.22 -0.42 0.15 -0.02 -0.25 -0.04 0.01 -0.31 20 1 0.40 -0.09 -0.14 0.40 0.00 -0.06 0.23 0.00 -0.09 21 1 -0.03 0.02 0.13 0.10 0.00 0.12 -0.17 0.03 0.08 22 1 -0.01 -0.04 -0.02 -0.07 0.01 0.00 -0.11 0.00 0.18 23 1 0.01 -0.04 0.02 -0.07 -0.01 0.00 -0.11 0.00 0.18 10 11 12 A A A Frequencies -- 409.0712 414.8434 537.5111 Red. masses -- 9.1870 6.2808 4.5673 Frc consts -- 0.9058 0.6368 0.7775 IR Inten -- 7.9886 1.1003 0.4749 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 -0.02 -0.11 0.02 0.03 -0.06 0.16 0.20 2 6 -0.06 0.00 -0.02 0.11 0.02 -0.03 0.06 0.16 -0.20 3 6 0.05 0.00 -0.06 0.02 0.02 0.03 -0.13 0.03 -0.08 4 6 -0.05 0.00 0.07 0.04 0.08 0.02 -0.15 -0.16 -0.11 5 6 -0.05 0.00 0.07 -0.04 0.08 -0.02 0.15 -0.16 0.11 6 6 0.05 0.00 -0.06 -0.02 0.02 -0.03 0.13 0.03 0.08 7 6 0.18 -0.02 0.07 -0.25 0.03 0.29 0.02 0.02 0.01 8 6 0.18 0.02 0.07 0.25 0.03 -0.29 -0.02 0.02 -0.01 9 6 0.08 -0.02 0.09 0.12 -0.07 -0.13 -0.01 -0.02 0.00 10 8 0.20 0.00 0.24 0.00 -0.06 0.00 0.00 -0.03 0.00 11 6 0.08 0.02 0.09 -0.12 -0.07 0.13 0.01 -0.02 0.00 12 8 -0.25 -0.22 -0.24 0.03 -0.06 0.14 0.03 0.00 0.02 13 8 -0.25 0.22 -0.24 -0.03 -0.06 -0.14 -0.03 0.00 -0.02 14 1 -0.10 -0.02 0.01 -0.23 0.07 0.07 -0.23 0.06 0.38 15 1 -0.10 0.02 0.01 0.23 0.07 -0.07 0.23 0.06 -0.38 16 1 0.12 0.02 -0.11 0.04 0.03 -0.04 0.05 0.05 0.08 17 1 0.02 0.00 0.23 0.04 0.07 0.03 -0.21 -0.10 -0.18 18 1 -0.20 0.00 0.05 0.02 0.06 0.03 -0.11 -0.10 -0.13 19 1 0.02 0.00 0.23 -0.04 0.07 -0.03 0.21 -0.10 0.18 20 1 -0.20 0.00 0.05 -0.02 0.06 -0.03 0.11 -0.10 0.13 21 1 0.12 -0.02 -0.11 -0.04 0.03 0.04 -0.05 0.05 -0.08 22 1 0.26 0.01 0.06 -0.20 0.14 0.36 0.04 0.04 0.02 23 1 0.26 -0.01 0.06 0.20 0.14 -0.36 -0.04 0.04 -0.02 13 14 15 A A A Frequencies -- 552.2550 593.1877 600.6022 Red. masses -- 3.0970 6.0096 4.7770 Frc consts -- 0.5565 1.2459 1.0153 IR Inten -- 0.4115 0.1647 5.8909 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.04 -0.03 0.10 -0.03 0.21 -0.08 -0.05 -0.03 2 6 -0.23 0.04 0.03 0.10 0.03 0.21 0.08 -0.05 0.03 3 6 0.07 0.05 -0.10 -0.02 0.31 0.01 -0.01 -0.02 0.06 4 6 -0.02 -0.08 -0.02 -0.16 0.06 -0.13 0.03 0.04 0.01 5 6 0.02 -0.08 0.02 -0.16 -0.06 -0.13 -0.03 0.04 -0.01 6 6 -0.07 0.05 0.10 -0.02 -0.31 0.01 0.01 -0.02 -0.06 7 6 0.02 0.04 0.06 0.05 0.03 -0.05 0.20 0.12 0.02 8 6 -0.02 0.04 -0.06 0.05 -0.03 -0.05 -0.20 0.12 -0.02 9 6 0.01 -0.03 -0.05 0.05 -0.08 -0.05 -0.15 -0.11 -0.08 10 8 0.00 -0.04 0.00 -0.05 0.00 0.01 0.00 -0.13 0.00 11 6 -0.01 -0.03 0.05 0.05 0.08 -0.05 0.15 -0.11 0.08 12 8 0.04 0.00 0.05 0.01 -0.09 0.02 0.15 0.06 0.10 13 8 -0.04 0.00 -0.05 0.01 0.09 0.02 -0.15 0.06 -0.10 14 1 0.48 -0.04 -0.13 0.06 0.21 0.07 -0.17 0.01 -0.01 15 1 -0.48 -0.04 0.13 0.06 -0.21 0.07 0.17 0.01 0.01 16 1 0.05 0.04 0.02 -0.12 0.30 0.01 0.00 -0.01 -0.04 17 1 0.06 -0.06 0.19 -0.13 -0.11 -0.21 -0.01 0.00 -0.12 18 1 -0.21 -0.09 -0.03 0.08 -0.04 -0.07 0.15 0.05 0.02 19 1 -0.06 -0.06 -0.19 -0.13 0.11 -0.21 0.01 0.00 0.12 20 1 0.21 -0.09 0.03 0.08 0.04 -0.07 -0.15 0.05 -0.02 21 1 -0.05 0.04 -0.02 -0.12 -0.30 0.01 0.00 -0.01 0.04 22 1 0.00 0.15 0.16 0.11 -0.04 -0.14 0.40 0.33 0.10 23 1 0.00 0.15 -0.16 0.11 0.04 -0.14 -0.40 0.33 -0.10 16 17 18 A A A Frequencies -- 625.2160 717.7903 730.7660 Red. masses -- 9.3280 8.0405 4.0960 Frc consts -- 2.1483 2.4408 1.2887 IR Inten -- 3.6264 22.4850 17.4348 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.08 0.02 -0.03 -0.02 0.03 0.00 0.00 2 6 0.02 0.00 0.08 -0.02 -0.03 0.02 0.03 0.00 0.00 3 6 0.02 0.14 -0.01 -0.02 0.00 0.02 0.00 0.00 0.00 4 6 -0.05 0.02 -0.04 -0.01 0.00 0.01 0.00 0.01 0.00 5 6 -0.05 -0.02 -0.04 0.01 0.00 -0.01 0.00 -0.01 0.00 6 6 0.02 -0.14 -0.01 0.02 0.00 -0.02 0.00 0.00 0.00 7 6 0.01 -0.05 -0.07 -0.14 0.35 -0.14 0.04 0.01 -0.06 8 6 0.01 0.05 -0.07 0.14 0.35 0.14 0.04 -0.01 -0.06 9 6 -0.04 0.33 0.08 0.12 -0.04 0.27 -0.21 -0.06 0.23 10 8 0.22 0.00 0.09 0.00 -0.10 0.00 0.06 0.00 -0.15 11 6 -0.04 -0.33 0.08 -0.12 -0.04 -0.27 -0.21 0.06 0.23 12 8 -0.10 0.35 -0.07 0.10 -0.18 0.00 0.07 -0.02 -0.05 13 8 -0.10 -0.35 -0.07 -0.10 -0.18 0.00 0.07 0.02 -0.05 14 1 0.06 0.09 0.00 0.03 -0.03 -0.03 -0.19 0.04 0.12 15 1 0.06 -0.09 0.00 -0.03 -0.03 0.03 -0.19 -0.04 0.12 16 1 0.11 0.16 -0.09 0.12 0.03 -0.11 -0.15 -0.03 0.09 17 1 -0.02 -0.04 -0.02 -0.02 0.00 -0.02 0.01 0.02 0.03 18 1 0.00 -0.03 -0.02 0.04 -0.02 0.03 -0.01 -0.01 0.01 19 1 -0.02 0.04 -0.02 0.02 0.00 0.02 0.01 -0.02 0.03 20 1 0.00 0.03 -0.02 -0.04 -0.02 -0.03 -0.01 0.01 0.01 21 1 0.11 -0.16 -0.09 -0.12 0.03 0.11 -0.15 0.03 0.09 22 1 0.26 0.22 0.04 0.01 0.29 -0.28 0.44 -0.04 -0.30 23 1 0.26 -0.22 0.04 -0.01 0.29 0.28 0.44 0.04 -0.30 19 20 21 A A A Frequencies -- 746.9008 759.7889 814.3280 Red. masses -- 1.2792 8.4084 1.2311 Frc consts -- 0.4205 2.8599 0.4810 IR Inten -- 15.5279 1.8859 30.7746 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 0.02 -0.01 -0.02 -0.02 0.02 0.00 -0.01 2 6 -0.06 -0.01 0.02 0.01 -0.02 0.02 0.02 0.00 -0.01 3 6 0.01 0.03 0.00 -0.02 0.00 0.02 -0.01 0.05 -0.01 4 6 0.01 -0.02 0.00 -0.04 0.00 0.00 0.05 0.03 -0.04 5 6 0.01 0.02 0.00 0.04 0.00 0.00 0.05 -0.03 -0.04 6 6 0.01 -0.03 0.00 0.02 0.00 -0.02 -0.01 -0.05 -0.01 7 6 0.01 -0.02 0.00 0.13 0.05 -0.21 0.02 -0.02 -0.01 8 6 0.01 0.02 0.00 -0.13 0.05 0.21 0.02 0.02 -0.01 9 6 -0.04 -0.02 0.04 0.38 0.05 -0.32 -0.02 -0.01 0.02 10 8 -0.01 0.00 -0.04 0.00 -0.01 0.00 0.00 0.00 -0.01 11 6 -0.04 0.02 0.04 -0.38 0.05 0.32 -0.02 0.01 0.02 12 8 0.02 -0.01 -0.01 -0.08 -0.06 0.09 0.01 0.00 0.00 13 8 0.02 0.01 -0.01 0.08 -0.06 -0.09 0.01 0.00 0.00 14 1 0.41 -0.06 -0.23 -0.07 0.00 0.01 -0.13 0.08 0.03 15 1 0.41 0.06 -0.23 0.07 0.00 -0.01 -0.13 -0.08 0.03 16 1 0.40 0.11 -0.25 0.00 0.00 -0.01 -0.10 0.04 0.02 17 1 -0.01 -0.01 -0.02 -0.08 0.01 -0.10 0.11 0.21 0.29 18 1 0.03 -0.01 0.00 0.06 0.01 0.00 -0.26 -0.20 0.02 19 1 -0.01 0.01 -0.02 0.08 0.01 0.10 0.11 -0.21 0.29 20 1 0.03 0.01 0.00 -0.06 0.01 0.00 -0.27 0.20 0.02 21 1 0.40 -0.11 -0.25 0.00 0.00 0.01 -0.10 -0.04 0.02 22 1 -0.14 0.01 0.11 0.28 0.11 -0.23 -0.34 0.10 0.28 23 1 -0.14 -0.01 0.11 -0.28 0.11 0.23 -0.34 -0.10 0.28 22 23 24 A A A Frequencies -- 838.6155 847.1763 863.6636 Red. masses -- 2.7120 1.5547 1.3083 Frc consts -- 1.1237 0.6574 0.5750 IR Inten -- 0.6713 0.5543 20.6553 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.07 -0.05 0.04 0.09 -0.04 -0.01 0.01 2 6 -0.04 0.01 -0.07 0.05 0.04 -0.09 -0.04 0.01 0.01 3 6 -0.05 0.11 -0.05 0.02 -0.07 -0.02 -0.05 0.02 0.01 4 6 0.08 0.16 0.14 0.07 0.02 0.00 0.07 0.03 -0.01 5 6 0.08 -0.16 0.14 -0.07 0.02 0.00 0.07 -0.03 -0.01 6 6 -0.05 -0.11 -0.05 -0.02 -0.07 0.02 -0.05 -0.02 0.01 7 6 0.01 0.00 0.00 0.01 0.03 -0.02 -0.02 0.01 0.03 8 6 0.01 0.00 0.00 -0.01 0.03 0.02 -0.02 -0.01 0.03 9 6 -0.01 0.00 0.01 0.01 0.00 0.00 0.02 0.01 -0.03 10 8 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 11 6 -0.01 0.00 0.01 -0.01 0.00 0.00 0.02 -0.01 -0.03 12 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 14 1 -0.05 0.04 -0.10 0.26 -0.02 -0.06 0.27 -0.03 -0.17 15 1 -0.05 -0.04 -0.10 -0.26 -0.02 0.06 0.27 0.03 -0.17 16 1 -0.26 0.09 -0.12 -0.46 -0.16 0.33 -0.14 0.01 0.03 17 1 0.06 -0.09 -0.14 0.14 0.02 0.16 0.07 0.25 0.20 18 1 0.32 0.40 0.07 -0.11 0.01 -0.01 -0.14 -0.17 0.06 19 1 0.06 0.09 -0.14 -0.14 0.02 -0.16 0.07 -0.25 0.20 20 1 0.32 -0.40 0.07 0.11 0.01 0.01 -0.14 0.17 0.06 21 1 -0.26 -0.09 -0.12 0.46 -0.16 -0.33 -0.14 -0.01 0.03 22 1 -0.08 0.04 0.08 0.00 0.04 0.00 0.34 -0.13 -0.27 23 1 -0.08 -0.04 0.08 0.00 0.04 0.00 0.34 0.13 -0.27 25 26 27 A A A Frequencies -- 893.8645 902.5093 915.5100 Red. masses -- 8.3372 3.5693 2.5874 Frc consts -- 3.9248 1.7129 1.2777 IR Inten -- 4.6033 135.6988 13.2468 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.01 0.02 -0.01 0.04 -0.03 0.03 -0.05 2 6 0.03 -0.01 -0.01 -0.02 -0.01 -0.04 0.03 0.03 0.05 3 6 0.00 0.00 0.00 -0.04 0.06 -0.01 0.08 -0.10 0.01 4 6 -0.03 -0.01 0.00 0.07 -0.01 0.02 -0.11 0.03 -0.07 5 6 -0.03 0.01 0.00 -0.07 -0.01 -0.02 0.11 0.03 0.07 6 6 0.00 0.00 0.00 0.04 0.06 0.01 -0.08 -0.10 -0.01 7 6 0.31 -0.04 0.28 -0.01 0.02 0.03 0.06 0.01 0.01 8 6 0.31 0.04 0.28 0.01 0.02 -0.03 -0.06 0.01 -0.01 9 6 -0.01 0.08 -0.04 -0.04 -0.12 -0.04 0.01 -0.05 0.02 10 8 -0.33 0.00 -0.29 0.00 0.33 0.00 0.00 0.17 0.00 11 6 -0.01 -0.08 -0.04 0.04 -0.12 0.04 -0.01 -0.05 -0.02 12 8 -0.07 0.08 -0.03 0.01 -0.09 0.00 0.01 -0.06 -0.01 13 8 -0.07 -0.08 -0.03 -0.01 -0.09 0.00 -0.01 -0.06 0.01 14 1 -0.17 0.04 0.08 0.01 -0.12 0.12 0.02 0.21 -0.21 15 1 -0.17 -0.04 0.08 -0.01 -0.12 -0.12 -0.02 0.21 0.21 16 1 0.06 0.01 -0.05 -0.01 0.07 -0.09 0.09 -0.11 0.11 17 1 0.00 -0.08 0.01 0.14 -0.10 0.13 -0.18 0.16 -0.14 18 1 -0.01 0.02 -0.01 0.01 -0.12 0.06 -0.13 0.21 -0.14 19 1 -0.01 0.08 0.00 -0.14 -0.10 -0.13 0.18 0.16 0.14 20 1 -0.01 -0.02 -0.01 -0.01 -0.12 -0.06 0.13 0.21 0.14 21 1 0.06 -0.01 -0.05 0.01 0.07 0.09 -0.09 -0.11 -0.11 22 1 0.29 -0.15 0.22 0.49 -0.02 -0.25 -0.18 0.19 0.29 23 1 0.29 0.15 0.22 -0.49 -0.02 0.25 0.18 0.19 -0.29 28 29 30 A A A Frequencies -- 939.0480 983.4833 988.9743 Red. masses -- 1.4663 1.7899 1.2804 Frc consts -- 0.7618 1.0200 0.7379 IR Inten -- 0.3024 5.7627 4.2267 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.00 -0.13 -0.04 -0.02 -0.05 -0.03 0.00 2 6 0.01 -0.03 0.00 0.13 -0.04 0.02 -0.05 0.03 0.00 3 6 -0.03 0.08 -0.01 0.00 0.09 0.00 0.07 0.02 -0.01 4 6 0.02 -0.03 0.05 -0.07 -0.04 -0.02 -0.02 -0.04 0.00 5 6 -0.02 -0.03 -0.05 0.07 -0.04 0.02 -0.02 0.04 0.00 6 6 0.03 0.08 0.01 0.00 0.09 0.00 0.07 -0.02 -0.01 7 6 0.07 0.00 -0.01 -0.02 0.00 0.02 0.02 0.02 -0.01 8 6 -0.07 -0.01 0.01 0.02 0.00 -0.02 0.02 -0.02 -0.01 9 6 0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.01 10 8 0.00 0.04 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 11 6 -0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 12 8 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 8 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.00 14 1 -0.04 -0.09 0.06 0.51 -0.12 -0.37 0.28 -0.11 -0.16 15 1 0.04 -0.09 -0.06 -0.51 -0.12 0.37 0.27 0.11 -0.16 16 1 -0.24 0.05 0.01 -0.05 0.08 -0.03 -0.35 -0.07 0.41 17 1 0.01 -0.11 -0.04 -0.09 -0.07 -0.08 0.04 -0.17 0.01 18 1 0.20 -0.12 0.10 0.04 -0.04 -0.01 0.01 0.01 -0.02 19 1 -0.01 -0.11 0.04 0.09 -0.07 0.08 0.04 0.17 0.01 20 1 -0.20 -0.12 -0.10 -0.04 -0.04 0.01 0.01 -0.01 -0.02 21 1 0.24 0.05 -0.01 0.05 0.08 0.03 -0.35 0.07 0.41 22 1 -0.39 0.19 0.38 0.10 -0.06 -0.09 -0.03 0.18 0.14 23 1 0.39 0.19 -0.38 -0.10 -0.06 0.09 -0.03 -0.18 0.14 31 32 33 A A A Frequencies -- 1024.4405 1029.0544 1053.0582 Red. masses -- 1.6594 2.6738 1.8133 Frc consts -- 1.0260 1.6682 1.1847 IR Inten -- 1.7100 2.4768 7.7530 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.10 -0.01 -0.10 -0.13 0.05 0.00 0.03 2 6 0.00 0.05 -0.10 -0.01 0.10 -0.13 -0.05 0.00 -0.03 3 6 -0.04 -0.07 0.02 -0.05 0.13 0.04 0.08 -0.02 -0.05 4 6 0.04 0.03 0.08 0.04 -0.15 0.05 -0.07 0.01 0.13 5 6 -0.04 0.03 -0.08 0.04 0.15 0.05 0.07 0.01 -0.13 6 6 0.04 -0.07 -0.02 -0.05 -0.13 0.04 -0.08 -0.02 0.05 7 6 0.03 -0.01 -0.01 -0.01 -0.02 0.01 -0.01 0.00 0.04 8 6 -0.03 -0.01 0.01 -0.01 0.02 0.01 0.01 0.00 -0.04 9 6 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 0.02 10 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 11 6 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.02 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.37 -0.05 -0.07 -0.23 -0.06 -0.04 -0.02 0.01 0.07 15 1 -0.37 -0.05 0.07 -0.23 0.06 -0.04 0.02 0.01 -0.07 16 1 0.44 0.02 -0.26 0.25 0.17 0.24 -0.21 -0.07 0.16 17 1 -0.02 0.03 -0.07 0.04 -0.17 0.03 -0.22 -0.07 -0.32 18 1 0.16 0.02 0.10 0.21 -0.31 0.13 0.35 0.13 0.11 19 1 0.02 0.03 0.07 0.04 0.17 0.03 0.22 -0.07 0.32 20 1 -0.16 0.02 -0.10 0.21 0.31 0.13 -0.35 0.13 -0.11 21 1 -0.44 0.02 0.26 0.25 -0.17 0.24 0.20 -0.07 -0.16 22 1 -0.10 0.05 0.11 0.01 -0.15 -0.11 0.26 -0.02 -0.10 23 1 0.10 0.05 -0.11 0.01 0.15 -0.11 -0.26 -0.02 0.10 34 35 36 A A A Frequencies -- 1063.0496 1084.0622 1114.5668 Red. masses -- 1.2493 2.4701 1.7506 Frc consts -- 0.8318 1.7103 1.2813 IR Inten -- 6.4611 35.3772 0.7811 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.01 0.01 0.00 0.01 0.01 0.10 0.05 2 6 0.01 0.02 -0.01 -0.01 0.00 -0.01 0.01 -0.10 0.05 3 6 -0.04 0.00 0.01 0.03 0.00 -0.02 -0.04 -0.01 -0.07 4 6 0.01 -0.01 0.01 -0.04 0.00 0.03 0.04 -0.11 0.03 5 6 0.01 0.01 0.01 0.04 0.00 -0.03 0.04 0.11 0.03 6 6 -0.04 0.00 0.01 -0.03 0.00 0.02 -0.04 0.01 -0.07 7 6 -0.03 0.07 -0.02 -0.09 0.07 -0.11 0.00 0.00 0.00 8 6 -0.03 -0.07 -0.02 0.09 0.07 0.11 0.00 0.00 0.00 9 6 0.03 0.01 0.01 -0.11 -0.09 -0.13 0.00 0.00 0.00 10 8 -0.03 0.00 -0.02 0.00 0.03 0.00 0.00 0.00 0.00 11 6 0.03 -0.01 0.01 0.11 -0.09 0.13 0.00 0.00 0.00 12 8 0.00 -0.02 0.00 0.01 0.02 0.02 0.00 0.00 0.00 13 8 0.00 0.02 0.00 -0.01 0.02 -0.02 0.00 0.00 0.00 14 1 -0.05 -0.02 0.03 0.01 0.01 0.01 -0.03 0.44 -0.14 15 1 -0.05 0.02 0.03 -0.01 0.01 -0.01 -0.03 -0.44 -0.14 16 1 0.12 0.03 -0.08 -0.05 -0.02 0.04 -0.26 -0.03 -0.24 17 1 -0.03 0.08 -0.01 -0.07 -0.02 -0.08 0.10 -0.26 0.06 18 1 0.03 -0.07 0.03 0.10 0.04 0.03 0.11 -0.16 0.05 19 1 -0.03 -0.08 -0.01 0.07 -0.02 0.08 0.10 0.26 0.06 20 1 0.03 0.07 0.03 -0.10 0.04 -0.03 0.11 0.16 0.05 21 1 0.12 -0.03 -0.08 0.05 -0.02 -0.04 -0.26 0.03 -0.24 22 1 0.31 0.56 0.21 -0.54 -0.28 -0.18 0.00 0.02 0.01 23 1 0.31 -0.56 0.21 0.54 -0.28 0.18 0.00 -0.02 0.01 37 38 39 A A A Frequencies -- 1187.0507 1192.3889 1236.3896 Red. masses -- 1.1897 1.0423 1.1242 Frc consts -- 0.9877 0.8731 1.0125 IR Inten -- 1.0504 2.0904 19.0294 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.03 -0.01 0.02 -0.01 -0.01 0.02 0.00 2 6 0.01 0.04 0.03 -0.01 -0.02 -0.01 -0.01 -0.02 0.00 3 6 -0.03 -0.04 -0.06 0.00 0.00 0.02 0.04 -0.01 -0.03 4 6 0.00 -0.01 0.01 0.01 0.01 -0.01 -0.02 0.00 0.04 5 6 0.00 -0.01 -0.01 0.01 -0.01 -0.01 -0.02 0.00 0.04 6 6 0.03 -0.04 0.06 0.00 0.00 0.02 0.04 0.01 -0.03 7 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 8 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 9 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.02 10 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 11 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.02 12 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 14 1 -0.07 0.36 -0.21 -0.08 0.41 -0.23 -0.02 0.18 -0.10 15 1 0.07 0.36 0.21 -0.08 -0.41 -0.23 -0.02 -0.18 -0.10 16 1 -0.28 -0.05 -0.47 0.25 0.02 0.32 -0.02 -0.03 0.12 17 1 0.04 -0.11 0.01 0.03 0.00 0.03 -0.29 0.43 -0.24 18 1 0.03 -0.06 0.03 -0.15 0.27 -0.12 0.18 -0.23 0.14 19 1 -0.04 -0.11 -0.01 0.03 0.00 0.03 -0.29 -0.43 -0.24 20 1 -0.03 -0.05 -0.03 -0.15 -0.27 -0.12 0.18 0.23 0.14 21 1 0.28 -0.05 0.46 0.25 -0.02 0.32 -0.02 0.03 0.12 22 1 0.03 -0.01 -0.03 0.06 0.02 -0.01 -0.08 -0.04 0.00 23 1 -0.03 -0.01 0.03 0.06 -0.02 -0.01 -0.08 0.04 0.00 40 41 42 A A A Frequencies -- 1266.9469 1291.2348 1318.7926 Red. masses -- 7.5871 1.0895 1.9932 Frc consts -- 7.1753 1.0703 2.0425 IR Inten -- 254.4399 1.4095 3.5679 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.00 0.00 0.01 0.03 -0.06 0.06 2 6 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.03 0.06 0.06 3 6 0.01 0.01 0.03 0.02 0.00 -0.02 -0.07 0.02 -0.08 4 6 0.00 0.01 -0.02 0.04 -0.01 -0.04 0.06 -0.13 0.04 5 6 0.00 -0.01 -0.02 -0.04 -0.01 0.04 0.06 0.12 0.04 6 6 0.01 -0.01 0.03 -0.02 0.00 0.02 -0.07 -0.02 -0.08 7 6 -0.14 -0.07 -0.10 0.00 0.00 0.01 0.02 0.04 -0.01 8 6 -0.14 0.07 -0.10 0.00 0.00 -0.01 0.02 -0.04 -0.01 9 6 0.31 0.18 0.28 0.00 0.00 0.00 0.01 0.01 0.02 10 8 -0.19 0.00 -0.17 0.00 0.00 0.00 0.00 0.00 -0.01 11 6 0.31 -0.18 0.28 0.00 0.00 0.00 0.01 -0.01 0.02 12 8 -0.03 -0.08 -0.03 0.00 0.00 0.00 -0.01 0.01 -0.01 13 8 -0.03 0.08 -0.03 0.00 0.00 0.00 -0.01 -0.01 -0.01 14 1 0.02 -0.09 0.04 0.01 0.03 -0.02 0.05 -0.15 0.12 15 1 0.02 0.09 0.04 -0.01 0.03 0.02 0.05 0.15 0.12 16 1 -0.03 0.01 -0.08 -0.03 -0.01 -0.02 -0.04 0.01 0.03 17 1 0.11 -0.18 0.09 -0.18 0.49 -0.13 -0.16 0.29 -0.13 18 1 -0.03 0.02 -0.03 0.11 -0.42 0.13 -0.24 0.42 -0.19 19 1 0.11 0.18 0.09 0.18 0.49 0.13 -0.16 -0.29 -0.13 20 1 -0.03 -0.02 -0.03 -0.11 -0.42 -0.13 -0.24 -0.42 -0.19 21 1 -0.03 -0.01 -0.08 0.03 -0.01 0.02 -0.04 -0.01 0.03 22 1 -0.20 -0.24 -0.22 0.00 -0.04 -0.03 -0.13 -0.06 -0.02 23 1 -0.20 0.24 -0.22 0.00 -0.04 0.03 -0.13 0.06 -0.02 43 44 45 A A A Frequencies -- 1340.4162 1371.6080 1407.2588 Red. masses -- 1.8406 1.3196 1.5852 Frc consts -- 1.9484 1.4627 1.8496 IR Inten -- 0.5782 0.4871 2.6860 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.03 -0.02 0.00 0.06 -0.01 2 6 0.00 0.00 0.00 0.01 0.03 0.02 0.00 0.06 0.01 3 6 -0.01 0.00 0.00 0.02 0.01 0.03 0.07 -0.04 0.08 4 6 0.01 -0.01 0.01 0.05 -0.08 0.04 -0.07 0.05 -0.06 5 6 -0.01 -0.01 -0.01 -0.05 -0.08 -0.04 0.07 0.05 0.06 6 6 0.01 0.00 0.00 -0.02 0.01 -0.03 -0.07 -0.04 -0.08 7 6 0.12 0.07 0.12 -0.01 0.00 -0.01 0.01 0.00 0.01 8 6 -0.12 0.07 -0.12 0.01 0.00 0.01 -0.01 0.00 -0.01 9 6 0.04 0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.04 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.01 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 8 -0.01 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 0.01 -0.01 0.04 -0.24 0.13 0.06 -0.39 0.25 15 1 0.01 0.01 0.01 -0.04 -0.24 -0.13 -0.06 -0.39 -0.25 16 1 0.01 0.00 0.00 -0.18 0.01 -0.27 -0.18 -0.05 -0.32 17 1 0.02 -0.02 0.01 -0.15 0.29 -0.11 0.08 -0.19 0.09 18 1 -0.03 0.08 -0.03 -0.19 0.35 -0.15 0.12 -0.24 0.06 19 1 -0.02 -0.02 -0.01 0.15 0.29 0.11 -0.08 -0.19 -0.09 20 1 0.03 0.08 0.03 0.19 0.35 0.15 -0.12 -0.24 -0.06 21 1 -0.01 0.00 0.00 0.18 0.01 0.27 0.18 -0.05 0.32 22 1 -0.26 -0.58 -0.23 0.00 0.02 0.01 -0.02 -0.03 -0.01 23 1 0.26 -0.58 0.23 0.00 0.02 -0.01 0.02 -0.03 0.01 46 47 48 A A A Frequencies -- 1436.7451 1482.4259 1516.1306 Red. masses -- 3.0457 1.9540 1.1118 Frc consts -- 3.7043 2.5300 1.5058 IR Inten -- 26.2874 3.3205 3.4176 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 0.04 -0.02 -0.09 -0.05 0.01 -0.01 0.03 2 6 0.01 0.07 0.04 -0.02 0.09 -0.05 -0.01 -0.01 -0.03 3 6 -0.06 -0.06 -0.05 0.08 0.01 0.13 0.00 0.01 0.02 4 6 0.00 0.07 0.00 -0.01 -0.04 -0.02 -0.03 -0.04 -0.03 5 6 0.00 -0.07 0.00 -0.01 0.04 -0.02 0.03 -0.04 0.03 6 6 -0.06 0.06 -0.05 0.08 -0.01 0.13 0.00 0.01 -0.02 7 6 0.05 0.26 0.00 0.01 0.08 0.00 0.00 0.00 0.00 8 6 0.05 -0.26 0.00 0.01 -0.08 0.00 0.00 0.00 0.00 9 6 0.01 0.02 0.03 0.00 0.00 0.01 0.00 0.00 0.00 10 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.01 -0.02 0.03 0.00 0.00 0.01 0.00 0.00 0.00 12 8 -0.02 0.03 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 13 8 -0.02 -0.03 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 14 1 0.01 0.09 -0.06 -0.08 0.21 -0.23 -0.01 0.07 -0.02 15 1 0.01 -0.09 -0.06 -0.08 -0.21 -0.23 0.01 0.07 0.02 16 1 0.22 -0.03 0.14 -0.27 0.00 -0.46 -0.02 0.01 -0.03 17 1 0.14 -0.24 0.06 -0.08 0.10 -0.05 0.07 0.23 0.42 18 1 0.09 -0.22 0.12 -0.12 0.14 -0.10 0.44 0.22 -0.07 19 1 0.14 0.24 0.06 -0.08 -0.10 -0.05 -0.07 0.24 -0.42 20 1 0.09 0.22 0.12 -0.12 -0.14 -0.10 -0.44 0.22 0.07 21 1 0.22 0.03 0.14 -0.27 0.00 -0.46 0.02 0.01 0.03 22 1 -0.35 -0.15 -0.18 -0.06 -0.03 -0.07 0.01 0.00 0.00 23 1 -0.35 0.15 -0.18 -0.06 0.03 -0.07 -0.01 0.00 0.00 49 50 51 A A A Frequencies -- 1535.5222 1558.3294 1589.4794 Red. masses -- 1.3480 2.6232 3.3589 Frc consts -- 1.8726 3.7532 4.9998 IR Inten -- 7.8792 3.2439 9.4561 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 -0.03 -0.02 0.21 -0.07 0.08 -0.11 0.20 2 6 0.00 -0.08 -0.03 -0.02 -0.21 -0.07 -0.08 -0.11 -0.20 3 6 0.01 0.02 0.02 0.03 0.08 0.05 0.09 0.08 0.19 4 6 -0.04 -0.04 -0.03 0.03 -0.01 0.02 -0.01 0.00 -0.02 5 6 -0.04 0.04 -0.03 0.03 0.01 0.02 0.01 0.00 0.02 6 6 0.01 -0.02 0.02 0.03 -0.08 0.05 -0.09 0.08 -0.19 7 6 0.00 0.05 0.00 0.00 0.11 0.01 0.01 0.00 0.00 8 6 0.00 -0.05 0.00 0.00 -0.11 0.01 -0.01 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 12 8 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 13 8 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 14 1 0.02 -0.08 0.07 0.03 -0.21 0.19 0.00 0.44 -0.11 15 1 0.02 0.08 0.07 0.03 0.21 0.19 0.00 0.44 0.11 16 1 -0.01 0.02 0.03 0.01 0.08 0.08 -0.17 0.09 -0.23 17 1 0.05 0.25 0.41 -0.10 -0.10 -0.35 -0.04 -0.08 -0.15 18 1 0.42 0.23 -0.08 -0.42 -0.07 0.00 -0.25 -0.02 -0.04 19 1 0.05 -0.25 0.41 -0.10 0.10 -0.35 0.04 -0.08 0.15 20 1 0.42 -0.23 -0.08 -0.42 0.07 0.00 0.25 -0.02 0.04 21 1 -0.01 -0.02 0.03 0.01 -0.08 0.08 0.17 0.09 0.23 22 1 -0.05 -0.02 -0.05 -0.03 -0.03 -0.10 -0.03 0.00 0.02 23 1 -0.05 0.02 -0.05 -0.03 0.03 -0.10 0.03 0.00 -0.02 52 53 54 A A A Frequencies -- 1853.7419 1913.2454 3034.3364 Red. masses -- 12.7582 12.5313 1.0701 Frc consts -- 25.8308 27.0263 5.8051 IR Inten -- 569.9982 271.4907 16.8342 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.02 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 -0.01 6 6 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 7 6 -0.03 -0.05 -0.03 0.04 0.05 0.02 0.00 0.00 0.00 8 6 0.03 -0.05 0.03 0.04 -0.05 0.02 0.00 0.00 0.00 9 6 -0.26 0.50 -0.15 -0.23 0.53 -0.13 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.03 0.00 0.02 0.00 0.00 0.00 11 6 0.26 0.50 0.15 -0.23 -0.53 -0.13 0.00 0.00 0.00 12 8 0.14 -0.34 0.08 0.13 -0.32 0.07 0.00 0.00 0.00 13 8 -0.14 -0.34 -0.08 0.13 0.32 0.07 0.00 0.00 0.00 14 1 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 15 1 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 16 1 -0.04 -0.01 0.01 -0.04 0.00 0.00 0.00 -0.01 0.00 17 1 -0.01 0.01 0.00 -0.01 0.02 0.00 0.59 0.21 -0.25 18 1 0.01 0.00 0.00 0.00 0.01 0.00 -0.03 0.06 0.18 19 1 0.01 0.01 0.00 -0.01 -0.02 0.00 -0.59 0.21 0.25 20 1 -0.01 0.00 0.00 0.00 -0.01 0.00 0.03 0.06 -0.18 21 1 0.04 -0.01 -0.01 -0.04 0.00 0.00 0.00 -0.01 0.00 22 1 0.05 0.11 0.04 -0.06 -0.12 -0.03 0.00 0.00 0.00 23 1 -0.05 0.11 -0.04 -0.06 0.12 -0.03 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3050.5018 3076.1793 3095.4013 Red. masses -- 1.0665 1.0947 1.0976 Frc consts -- 5.8472 6.1035 6.1964 IR Inten -- 35.8504 9.0482 30.9271 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.04 -0.03 0.00 0.02 -0.01 -0.06 -0.02 0.01 0.06 5 6 -0.04 0.03 0.00 -0.02 -0.01 0.06 -0.02 -0.01 0.06 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 17 1 0.57 0.20 -0.25 -0.16 -0.06 0.05 0.23 0.09 -0.08 18 1 -0.03 0.09 0.25 -0.05 0.24 0.64 0.05 -0.23 -0.61 19 1 0.57 -0.20 -0.25 0.16 -0.06 -0.05 0.23 -0.09 -0.08 20 1 -0.03 -0.09 0.25 0.05 0.24 -0.63 0.05 0.23 -0.61 21 1 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 -0.02 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 58 59 60 A A A Frequencies -- 3185.4508 3189.8906 3200.6551 Red. masses -- 1.0860 1.0886 1.0923 Frc consts -- 6.4927 6.5265 6.5930 IR Inten -- 1.6068 1.0658 10.2771 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.03 -0.01 -0.01 -0.02 -0.02 -0.02 -0.04 2 6 0.02 -0.02 0.03 -0.01 0.01 -0.02 0.02 -0.02 0.04 3 6 -0.01 0.05 0.00 0.01 -0.06 0.00 0.01 -0.04 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.05 0.00 0.01 0.06 0.00 -0.01 -0.04 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.21 0.23 0.34 0.13 0.14 0.20 0.25 0.26 0.40 15 1 -0.21 0.23 -0.34 0.13 -0.14 0.20 -0.25 0.26 -0.40 16 1 0.08 -0.53 -0.03 -0.10 0.64 0.04 -0.07 0.45 0.03 17 1 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 18 1 0.00 -0.01 -0.02 0.00 0.01 0.02 0.00 0.00 0.01 19 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 20 1 0.00 -0.01 0.02 0.00 -0.01 0.02 0.00 0.00 -0.01 21 1 -0.08 -0.53 0.03 -0.10 -0.64 0.04 0.07 0.45 -0.03 22 1 -0.01 0.01 -0.01 0.00 0.01 -0.01 0.01 -0.01 0.01 23 1 0.01 0.01 0.01 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 61 62 63 A A A Frequencies -- 3212.0740 3250.6832 3265.0542 Red. masses -- 1.0972 1.0894 1.0989 Frc consts -- 6.6698 6.7825 6.9025 IR Inten -- 5.6848 0.8533 0.6261 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.02 0.04 -0.04 0.02 -0.04 0.04 8 6 0.00 0.00 0.00 0.02 0.04 0.04 0.02 0.04 0.04 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.30 0.32 0.48 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.30 -0.32 0.48 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.04 -0.27 -0.02 0.00 -0.02 0.00 0.00 -0.01 0.00 17 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 19 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 21 1 0.04 0.27 -0.02 0.00 -0.02 0.00 0.00 0.01 0.00 22 1 0.00 0.00 0.00 0.25 -0.42 0.50 -0.25 0.42 -0.50 23 1 0.00 0.00 0.00 -0.26 -0.42 -0.51 -0.25 -0.42 -0.50 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1474.443152128.948552790.67532 X 0.99985 -0.00001 0.01721 Y 0.00001 1.00000 0.00000 Z -0.01721 0.00000 0.99985 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05874 0.04068 0.03104 Rotational constants (GHZ): 1.22402 0.84771 0.64670 1 imaginary frequencies ignored. Zero-point vibrational energy 475884.3 (Joules/Mol) 113.73908 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 85.87 170.27 181.47 236.81 252.53 (Kelvin) 300.20 348.61 525.40 588.56 596.87 773.36 794.57 853.46 864.13 899.55 1032.74 1051.41 1074.62 1093.17 1171.63 1206.58 1218.90 1242.62 1286.07 1298.51 1317.21 1351.08 1415.01 1422.91 1473.94 1480.58 1515.11 1529.49 1559.72 1603.61 1707.90 1715.58 1778.89 1822.85 1857.80 1897.45 1928.56 1973.44 2024.73 2067.15 2132.88 2181.37 2209.27 2242.09 2286.90 2667.12 2752.73 4365.73 4388.99 4425.93 4453.59 4583.15 4589.54 4605.02 4621.45 4677.00 4697.68 Zero-point correction= 0.181255 (Hartree/Particle) Thermal correction to Energy= 0.191609 Thermal correction to Enthalpy= 0.192553 Thermal correction to Gibbs Free Energy= 0.145068 Sum of electronic and zero-point Energies= -612.502142 Sum of electronic and thermal Energies= -612.491788 Sum of electronic and thermal Enthalpies= -612.490844 Sum of electronic and thermal Free Energies= -612.538329 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 120.236 40.809 99.941 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.550 Vibrational 118.459 34.847 27.953 Vibration 1 0.597 1.974 4.468 Vibration 2 0.609 1.934 3.127 Vibration 3 0.611 1.927 3.004 Vibration 4 0.623 1.886 2.496 Vibration 5 0.627 1.873 2.376 Vibration 6 0.642 1.827 2.055 Vibration 7 0.658 1.775 1.786 Vibration 8 0.738 1.544 1.100 Vibration 9 0.773 1.451 0.930 Vibration 10 0.778 1.438 0.910 Vibration 11 0.893 1.167 0.571 Vibration 12 0.908 1.135 0.540 Vibration 13 0.951 1.046 0.462 Vibration 14 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.187761D-66 -66.726396 -153.643204 Total V=0 0.441399D+17 16.644831 38.326141 Vib (Bot) 0.189754D-80 -80.721809 -185.868834 Vib (Bot) 1 0.346024D+01 0.539107 1.241339 Vib (Bot) 2 0.172750D+01 0.237419 0.546678 Vib (Bot) 3 0.161792D+01 0.208958 0.481143 Vib (Bot) 4 0.122651D+01 0.088671 0.204172 Vib (Bot) 5 0.114610D+01 0.059224 0.136369 Vib (Bot) 6 0.952416D+00 -0.021173 -0.048753 Vib (Bot) 7 0.808402D+00 -0.092373 -0.212696 Vib (Bot) 8 0.500197D+00 -0.300859 -0.692753 Vib (Bot) 9 0.432798D+00 -0.363715 -0.837485 Vib (Bot) 10 0.424929D+00 -0.371684 -0.855833 Vib (Bot) 11 0.295450D+00 -0.529516 -1.219256 Vib (Bot) 12 0.283551D+00 -0.547368 -1.260362 Vib (Bot) 13 0.253486D+00 -0.596045 -1.372445 Vib (Bot) 14 0.248463D+00 -0.604739 -1.392462 Vib (V=0) 0.446085D+03 2.649418 6.100510 Vib (V=0) 1 0.399618D+01 0.601645 1.385339 Vib (V=0) 2 0.229841D+01 0.361427 0.832217 Vib (V=0) 3 0.219342D+01 0.341122 0.785462 Vib (V=0) 4 0.182451D+01 0.261146 0.601311 Vib (V=0) 5 0.175042D+01 0.243143 0.559857 Vib (V=0) 6 0.157568D+01 0.197469 0.454690 Vib (V=0) 7 0.145053D+01 0.161528 0.371931 Vib (V=0) 8 0.120725D+01 0.081796 0.188342 Vib (V=0) 9 0.116130D+01 0.064943 0.149538 Vib (V=0) 10 0.115617D+01 0.063023 0.145116 Vib (V=0) 11 0.108077D+01 0.033732 0.077671 Vib (V=0) 12 0.107481D+01 0.031330 0.072140 Vib (V=0) 13 0.106058D+01 0.025545 0.058820 Vib (V=0) 14 0.105833D+01 0.024622 0.056693 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.105949D+07 6.025098 13.873300 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003409 -0.000007075 -0.000010316 2 6 0.000001952 0.000009751 -0.000020405 3 6 0.000013949 0.000001061 0.000021374 4 6 0.000007635 -0.000010156 -0.000013484 5 6 0.000012235 0.000009367 -0.000011162 6 6 0.000009241 -0.000003533 0.000011348 7 6 -0.000011891 0.000010798 -0.000005792 8 6 -0.000019047 -0.000012615 -0.000010828 9 6 0.000006954 0.000035341 0.000019276 10 8 -0.000023542 -0.000002075 0.000013758 11 6 0.000001542 -0.000036514 0.000027187 12 8 0.000008408 -0.000030849 0.000001736 13 8 0.000009726 0.000032149 0.000000702 14 1 0.000007043 -0.000000653 0.000001659 15 1 0.000007348 0.000001680 0.000002217 16 1 -0.000000631 0.000001046 -0.000003794 17 1 -0.000006660 0.000000742 -0.000012430 18 1 -0.000008479 -0.000008928 -0.000000872 19 1 -0.000007664 0.000000839 -0.000014609 20 1 -0.000008058 0.000007583 -0.000004113 21 1 0.000000470 -0.000001597 -0.000001900 22 1 -0.000003856 -0.000000144 0.000003320 23 1 -0.000000085 0.000003781 0.000007129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036514 RMS 0.000012532 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000034487 RMS 0.000004687 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 --- -0.02137 0.00092 0.00214 0.00515 0.00590 Eigenvalues --- 0.00949 0.01010 0.01311 0.01412 0.01474 Eigenvalues --- 0.01506 0.01718 0.01783 0.02041 0.02485 Eigenvalues --- 0.02540 0.02738 0.03208 0.03457 0.03837 Eigenvalues --- 0.03871 0.04082 0.04086 0.04335 0.04575 Eigenvalues --- 0.04740 0.05628 0.05766 0.06173 0.06992 Eigenvalues --- 0.07068 0.08937 0.10739 0.11595 0.11921 Eigenvalues --- 0.12829 0.13180 0.14772 0.17183 0.21507 Eigenvalues --- 0.21663 0.23678 0.24208 0.25667 0.26974 Eigenvalues --- 0.29032 0.30253 0.30323 0.32817 0.33084 Eigenvalues --- 0.33521 0.33746 0.35319 0.35779 0.35903 Eigenvalues --- 0.35940 0.36070 0.36164 0.40438 0.41817 Eigenvalues --- 0.43686 0.90857 0.91759 Eigenvectors required to have negative eigenvalues: R7 R15 D11 D5 D73 1 0.52963 0.52947 0.14367 -0.14365 -0.13918 D75 D17 D47 D14 D8 1 0.13913 -0.13631 0.13628 0.13133 -0.13131 Angle between quadratic step and forces= 85.95 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008943 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65146 0.00001 0.00000 -0.00004 -0.00004 2.65142 R2 2.62902 -0.00001 0.00000 0.00006 0.00006 2.62908 R3 2.05351 0.00000 0.00000 0.00000 0.00000 2.05351 R4 2.62907 -0.00001 0.00000 0.00001 0.00001 2.62908 R5 2.05350 0.00000 0.00000 0.00001 0.00001 2.05351 R6 2.86306 0.00000 0.00000 0.00002 0.00002 2.86308 R7 4.28670 0.00000 0.00000 -0.00016 -0.00016 4.28653 R8 2.05505 0.00000 0.00000 0.00000 0.00000 2.05506 R9 2.94469 -0.00001 0.00000 -0.00007 -0.00007 2.94462 R10 2.07497 -0.00001 0.00000 -0.00002 -0.00002 2.07495 R11 2.06949 -0.00001 0.00000 -0.00003 -0.00003 2.06947 R12 2.86304 0.00001 0.00000 0.00004 0.00004 2.86308 R13 2.07498 -0.00001 0.00000 -0.00003 -0.00003 2.07495 R14 2.06948 0.00000 0.00000 -0.00001 -0.00001 2.06947 R15 4.28728 0.00000 0.00000 -0.00074 -0.00074 4.28654 R16 2.05505 0.00000 0.00000 0.00001 0.00001 2.05506 R17 2.63419 -0.00001 0.00000 0.00005 0.00005 2.63424 R18 2.79580 0.00001 0.00000 0.00005 0.00005 2.79585 R19 2.04405 0.00000 0.00000 0.00001 0.00001 2.04405 R20 2.79587 0.00000 0.00000 -0.00002 -0.00002 2.79585 R21 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R22 2.64563 0.00001 0.00000 0.00007 0.00007 2.64570 R23 2.27098 -0.00003 0.00000 -0.00004 -0.00004 2.27094 R24 2.64569 0.00001 0.00000 0.00001 0.00001 2.64570 R25 2.27098 -0.00003 0.00000 -0.00004 -0.00004 2.27094 R26 4.43680 0.00000 0.00000 -0.00024 -0.00024 4.43657 R27 4.43672 0.00000 0.00000 -0.00017 -0.00017 4.43655 A1 2.06838 0.00000 0.00000 -0.00002 -0.00002 2.06836 A2 2.09052 0.00000 0.00000 0.00001 0.00001 2.09053 A3 2.09604 0.00000 0.00000 0.00000 0.00000 2.09603 A4 2.06837 0.00000 0.00000 -0.00001 -0.00001 2.06836 A5 2.09051 0.00000 0.00000 0.00002 0.00002 2.09053 A6 2.09603 0.00000 0.00000 0.00000 0.00000 2.09603 A7 2.08744 0.00000 0.00000 0.00000 0.00000 2.08744 A8 1.72767 0.00000 0.00000 -0.00005 -0.00005 1.72762 A9 2.07635 0.00000 0.00000 0.00001 0.00001 2.07636 A10 1.64602 0.00000 0.00000 0.00001 0.00001 1.64603 A11 2.03547 0.00000 0.00000 0.00000 0.00000 2.03547 A12 1.72159 0.00000 0.00000 0.00002 0.00002 1.72161 A13 1.96825 0.00000 0.00000 0.00000 0.00000 1.96825 A14 1.86741 0.00000 0.00000 0.00000 0.00000 1.86741 A15 1.92924 0.00000 0.00000 -0.00002 -0.00002 1.92922 A16 1.90765 0.00000 0.00000 0.00007 0.00007 1.90771 A17 1.94089 0.00000 0.00000 -0.00006 -0.00006 1.94082 A18 1.84462 0.00000 0.00000 0.00003 0.00003 1.84465 A19 1.96827 0.00000 0.00000 -0.00002 -0.00002 1.96825 A20 1.90765 0.00000 0.00000 0.00006 0.00006 1.90771 A21 1.94089 0.00000 0.00000 -0.00007 -0.00007 1.94082 A22 1.86739 0.00000 0.00000 0.00002 0.00002 1.86741 A23 1.92924 0.00000 0.00000 -0.00002 -0.00002 1.92922 A24 1.84462 0.00000 0.00000 0.00003 0.00003 1.84465 A25 2.08747 0.00000 0.00000 -0.00003 -0.00003 2.08745 A26 1.72759 0.00000 0.00000 0.00003 0.00003 1.72762 A27 2.07639 0.00000 0.00000 -0.00003 -0.00003 2.07636 A28 1.64592 0.00000 0.00000 0.00011 0.00011 1.64603 A29 2.03549 0.00000 0.00000 -0.00002 -0.00002 2.03547 A30 1.72158 0.00000 0.00000 0.00004 0.00004 1.72161 A31 1.86990 0.00000 0.00000 0.00008 0.00008 1.86998 A32 1.70809 0.00000 0.00000 0.00012 0.00012 1.70821 A33 1.56646 0.00000 0.00000 0.00006 0.00006 1.56653 A34 1.87619 0.00000 0.00000 -0.00002 -0.00002 1.87618 A35 2.21092 0.00000 0.00000 -0.00005 -0.00005 2.21086 A36 2.09478 0.00000 0.00000 -0.00005 -0.00005 2.09473 A37 1.87003 0.00000 0.00000 -0.00004 -0.00004 1.86998 A38 1.70817 0.00000 0.00000 0.00004 0.00004 1.70821 A39 1.56657 0.00000 0.00000 -0.00004 -0.00004 1.56653 A40 1.87616 0.00000 0.00000 0.00001 0.00001 1.87618 A41 2.21083 0.00000 0.00000 0.00003 0.00003 2.21086 A42 2.09475 0.00000 0.00000 -0.00002 -0.00002 2.09473 A43 1.87513 0.00000 0.00000 0.00002 0.00002 1.87515 A44 2.28240 0.00000 0.00000 0.00001 0.00001 2.28241 A45 2.12563 0.00000 0.00000 -0.00003 -0.00003 2.12560 A46 1.90738 -0.00001 0.00000 -0.00001 -0.00001 1.90737 A47 1.87512 0.00000 0.00000 0.00002 0.00002 1.87515 A48 2.28244 0.00000 0.00000 -0.00002 -0.00002 2.28241 A49 2.12560 0.00000 0.00000 0.00000 0.00000 2.12560 A50 1.75912 0.00000 0.00000 0.00000 0.00000 1.75912 A51 1.75912 0.00000 0.00000 0.00000 0.00000 1.75912 A52 1.80178 0.00000 0.00000 -0.00011 -0.00011 1.80166 A53 1.80159 0.00000 0.00000 0.00008 0.00008 1.80167 D1 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D2 2.88883 0.00000 0.00000 -0.00004 -0.00004 2.88878 D3 -2.88872 0.00000 0.00000 -0.00006 -0.00006 -2.88878 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.61762 0.00000 0.00000 0.00014 0.00014 0.61776 D6 -1.13132 0.00000 0.00000 0.00000 0.00000 -1.13133 D7 -2.96652 0.00000 0.00000 -0.00006 -0.00006 -2.96658 D8 -2.77756 0.00000 0.00000 0.00010 0.00010 -2.77746 D9 1.75668 0.00000 0.00000 -0.00004 -0.00004 1.75664 D10 -0.07852 0.00000 0.00000 -0.00010 -0.00010 -0.07862 D11 -0.61777 0.00000 0.00000 0.00001 0.00001 -0.61776 D12 1.13134 0.00000 0.00000 -0.00001 -0.00001 1.13133 D13 2.96661 0.00000 0.00000 -0.00002 -0.00002 2.96659 D14 2.77751 0.00000 0.00000 -0.00006 -0.00006 2.77746 D15 -1.75656 0.00000 0.00000 -0.00008 -0.00008 -1.75664 D16 0.07870 0.00000 0.00000 -0.00008 -0.00008 0.07862 D17 0.58472 0.00000 0.00000 0.00006 0.00006 0.58478 D18 -1.51329 0.00000 0.00000 -0.00002 -0.00002 -1.51332 D19 2.76955 0.00000 0.00000 -0.00005 -0.00005 2.76951 D20 -1.21097 0.00000 0.00000 0.00011 0.00011 -1.21086 D21 2.97420 0.00000 0.00000 0.00003 0.00003 2.97423 D22 0.97386 0.00000 0.00000 0.00001 0.00001 0.97387 D23 -2.98957 0.00000 0.00000 0.00008 0.00008 -2.98948 D24 1.19560 0.00000 0.00000 0.00000 0.00000 1.19561 D25 -0.80473 0.00000 0.00000 -0.00002 -0.00002 -0.80475 D26 -0.98316 0.00000 0.00000 0.00006 0.00006 -0.98309 D27 0.95619 0.00000 0.00000 0.00008 0.00008 0.95627 D28 3.05577 0.00000 0.00000 0.00006 0.00006 3.05583 D29 1.12683 0.00000 0.00000 0.00006 0.00006 1.12690 D30 3.06618 0.00000 0.00000 0.00008 0.00008 3.06626 D31 -1.11743 0.00000 0.00000 0.00006 0.00006 -1.11737 D32 -3.10078 0.00000 0.00000 0.00006 0.00006 -3.10071 D33 -1.16143 0.00000 0.00000 0.00008 0.00008 -1.16135 D34 0.93815 0.00000 0.00000 0.00006 0.00006 0.93821 D35 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D36 -2.07472 0.00000 0.00000 -0.00007 -0.00007 -2.07479 D37 2.17851 0.00000 0.00000 -0.00011 -0.00011 2.17840 D38 2.07475 0.00000 0.00000 0.00003 0.00003 2.07478 D39 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D40 -2.02994 0.00000 0.00000 -0.00006 -0.00006 -2.03000 D41 -2.17848 0.00000 0.00000 0.00007 0.00007 -2.17842 D42 2.02998 0.00000 0.00000 0.00001 0.00001 2.02998 D43 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D44 -0.62525 0.00000 0.00000 0.00000 0.00000 -0.62525 D45 1.57500 0.00000 0.00000 -0.00006 -0.00006 1.57494 D46 -2.63991 0.00000 0.00000 0.00000 0.00000 -2.63991 D47 -0.58470 0.00000 0.00000 -0.00007 -0.00007 -0.58477 D48 1.21085 0.00000 0.00000 0.00002 0.00002 1.21087 D49 2.98937 0.00000 0.00000 0.00012 0.00012 2.98949 D50 1.51332 0.00000 0.00000 0.00001 0.00001 1.51333 D51 -2.97432 0.00000 0.00000 0.00010 0.00010 -2.97422 D52 -1.19580 0.00000 0.00000 0.00020 0.00020 -1.19560 D53 -2.76954 0.00001 0.00000 0.00005 0.00005 -2.76950 D54 -0.97400 0.00000 0.00000 0.00014 0.00014 -0.97386 D55 0.80452 0.00000 0.00000 0.00024 0.00024 0.80476 D56 -1.57476 0.00000 0.00000 -0.00018 -0.00018 -1.57494 D57 0.62552 0.00000 0.00000 -0.00027 -0.00027 0.62525 D58 2.64014 0.00000 0.00000 -0.00024 -0.00024 2.63991 D59 0.98299 0.00000 0.00000 0.00010 0.00010 0.98309 D60 -0.95632 0.00000 0.00000 0.00005 0.00005 -0.95627 D61 -3.05591 0.00000 0.00000 0.00008 0.00008 -3.05583 D62 -1.12699 0.00000 0.00000 0.00010 0.00010 -1.12690 D63 -3.06631 0.00000 0.00000 0.00005 0.00005 -3.06626 D64 1.11729 0.00000 0.00000 0.00008 0.00008 1.11737 D65 3.10062 0.00000 0.00000 0.00009 0.00009 3.10071 D66 1.16131 0.00000 0.00000 0.00004 0.00004 1.16135 D67 -0.93828 0.00000 0.00000 0.00007 0.00007 -0.93821 D68 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D69 -1.82081 0.00000 0.00000 -0.00013 -0.00013 -1.82093 D70 1.79700 0.00000 0.00000 -0.00017 -0.00017 1.79682 D71 1.82087 0.00000 0.00000 0.00006 0.00006 1.82093 D72 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D73 -2.66541 0.00000 0.00000 -0.00002 -0.00002 -2.66543 D74 -1.79661 0.00000 0.00000 -0.00022 -0.00022 -1.79682 D75 2.66568 0.00000 0.00000 -0.00025 -0.00025 2.66543 D76 0.00030 0.00000 0.00000 -0.00030 -0.00030 0.00000 D77 1.83744 0.00000 0.00000 0.00020 0.00020 1.83764 D78 -1.29547 0.00000 0.00000 0.00013 0.00013 -1.29535 D79 -0.09676 0.00000 0.00000 0.00007 0.00007 -0.09669 D80 3.05351 0.00000 0.00000 0.00000 0.00000 3.05352 D81 -2.80009 0.00000 0.00000 0.00033 0.00033 -2.79976 D82 0.35018 0.00000 0.00000 0.00026 0.00026 0.35044 D83 -0.64263 0.00000 0.00000 -0.00013 -0.00013 -0.64276 D84 1.30091 0.00000 0.00000 0.00001 0.00001 1.30092 D85 -2.36963 0.00000 0.00000 -0.00029 -0.00029 -2.36993 D86 -1.83754 0.00000 0.00000 -0.00009 -0.00009 -1.83764 D87 1.29534 0.00000 0.00000 0.00001 0.00001 1.29534 D88 0.09681 0.00000 0.00000 -0.00012 -0.00012 0.09669 D89 -3.05349 0.00000 0.00000 -0.00002 -0.00002 -3.05352 D90 2.79982 0.00000 0.00000 -0.00006 -0.00006 2.79976 D91 -0.35048 0.00000 0.00000 0.00004 0.00004 -0.35044 D92 0.64276 0.00000 0.00000 0.00000 0.00000 0.64276 D93 -1.30101 0.00000 0.00000 0.00008 0.00008 -1.30093 D94 2.36991 0.00000 0.00000 0.00002 0.00002 2.36992 D95 -0.15995 0.00001 0.00000 0.00017 0.00017 -0.15978 D96 2.98940 0.00000 0.00000 0.00008 0.00008 2.98948 D97 0.15994 -0.00001 0.00000 -0.00016 -0.00016 0.15978 D98 -2.98939 0.00000 0.00000 -0.00009 -0.00009 -2.98948 D99 -0.32072 0.00000 0.00000 0.00004 0.00004 -0.32068 D100 0.32051 0.00000 0.00000 0.00018 0.00018 0.32069 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000378 0.001800 YES RMS Displacement 0.000089 0.001200 YES Predicted change in Energy=-3.182900D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4031 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3912 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0867 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3912 -DE/DX = 0.0 ! ! R5 R(2,15) 1.0867 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5151 -DE/DX = 0.0 ! ! R7 R(3,8) 2.2684 -DE/DX = 0.0 ! ! R8 R(3,16) 1.0875 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5583 -DE/DX = 0.0 ! ! R10 R(4,17) 1.098 -DE/DX = 0.0 ! ! R11 R(4,18) 1.0951 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5151 -DE/DX = 0.0 ! ! R13 R(5,19) 1.098 -DE/DX = 0.0 ! ! R14 R(5,20) 1.0951 -DE/DX = 0.0 ! ! R15 R(6,7) 2.2687 -DE/DX = 0.0 ! ! R16 R(6,21) 1.0875 -DE/DX = 0.0 ! ! R17 R(7,8) 1.394 -DE/DX = 0.0 ! ! R18 R(7,11) 1.4795 -DE/DX = 0.0 ! ! R19 R(7,22) 1.0817 -DE/DX = 0.0 ! ! R20 R(8,9) 1.4795 -DE/DX = 0.0 ! ! R21 R(8,23) 1.0817 -DE/DX = 0.0 ! ! R22 R(9,10) 1.4 -DE/DX = 0.0 ! ! R23 R(9,12) 1.2018 -DE/DX = 0.0 ! ! R24 R(10,11) 1.4 -DE/DX = 0.0 ! ! R25 R(11,13) 1.2018 -DE/DX = 0.0 ! ! R26 R(18,23) 2.3479 -DE/DX = 0.0 ! ! R27 R(20,22) 2.3478 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.5097 -DE/DX = 0.0 ! ! A2 A(2,1,14) 119.7779 -DE/DX = 0.0 ! ! A3 A(6,1,14) 120.094 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.509 -DE/DX = 0.0 ! ! A5 A(1,2,15) 119.7776 -DE/DX = 0.0 ! ! A6 A(3,2,15) 120.0937 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.6015 -DE/DX = 0.0 ! ! A8 A(2,3,8) 98.9882 -DE/DX = 0.0 ! ! A9 A(2,3,16) 118.966 -DE/DX = 0.0 ! ! A10 A(4,3,8) 94.3101 -DE/DX = 0.0 ! ! A11 A(4,3,16) 116.6239 -DE/DX = 0.0 ! ! A12 A(8,3,16) 98.6401 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.7725 -DE/DX = 0.0 ! ! A14 A(3,4,17) 106.9949 -DE/DX = 0.0 ! ! A15 A(3,4,18) 110.5372 -DE/DX = 0.0 ! ! A16 A(5,4,17) 109.3002 -DE/DX = 0.0 ! ! A17 A(5,4,18) 111.2047 -DE/DX = 0.0 ! ! A18 A(17,4,18) 105.6891 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.7735 -DE/DX = 0.0 ! ! A20 A(4,5,19) 109.3004 -DE/DX = 0.0 ! ! A21 A(4,5,20) 111.2049 -DE/DX = 0.0 ! ! A22 A(6,5,19) 106.9935 -DE/DX = 0.0 ! ! A23 A(6,5,20) 110.5372 -DE/DX = 0.0 ! ! A24 A(19,5,20) 105.6891 -DE/DX = 0.0 ! ! A25 A(1,6,5) 119.6034 -DE/DX = 0.0 ! ! A26 A(1,6,7) 98.9834 -DE/DX = 0.0 ! ! A27 A(1,6,21) 118.9683 -DE/DX = 0.0 ! ! A28 A(5,6,7) 94.3042 -DE/DX = 0.0 ! ! A29 A(5,6,21) 116.6249 -DE/DX = 0.0 ! ! A30 A(7,6,21) 98.639 -DE/DX = 0.0 ! ! A31 A(6,7,8) 107.1375 -DE/DX = 0.0 ! ! A32 A(6,7,11) 97.8665 -DE/DX = 0.0 ! ! A33 A(6,7,22) 89.7517 -DE/DX = 0.0 ! ! A34 A(8,7,11) 107.498 -DE/DX = 0.0 ! ! A35 A(8,7,22) 126.6761 -DE/DX = 0.0 ! ! A36 A(11,7,22) 120.0219 -DE/DX = 0.0 ! ! A37 A(3,8,7) 107.1446 -DE/DX = 0.0 ! ! A38 A(3,8,9) 97.8707 -DE/DX = 0.0 ! ! A39 A(3,8,23) 89.7578 -DE/DX = 0.0 ! ! A40 A(7,8,9) 107.4962 -DE/DX = 0.0 ! ! A41 A(7,8,23) 126.6712 -DE/DX = 0.0 ! ! A42 A(9,8,23) 120.0203 -DE/DX = 0.0 ! ! A43 A(8,9,10) 107.437 -DE/DX = 0.0 ! ! A44 A(8,9,12) 130.7717 -DE/DX = 0.0 ! ! A45 A(10,9,12) 121.7895 -DE/DX = 0.0 ! ! A46 A(9,10,11) 109.2846 -DE/DX = 0.0 ! ! A47 A(7,11,10) 107.4366 -DE/DX = 0.0 ! ! A48 A(7,11,13) 130.7739 -DE/DX = 0.0 ! ! A49 A(10,11,13) 121.7876 -DE/DX = 0.0 ! ! A50 A(4,18,23) 100.7902 -DE/DX = 0.0 ! ! A51 A(5,20,22) 100.7903 -DE/DX = 0.0 ! ! A52 A(7,22,20) 103.2342 -DE/DX = 0.0 ! ! A53 A(8,23,18) 103.2233 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0058 -DE/DX = 0.0 ! ! D2 D(6,1,2,15) 165.5176 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) -165.5117 -DE/DX = 0.0 ! ! D4 D(14,1,2,15) 0.0001 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 35.3873 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -64.82 -DE/DX = 0.0 ! ! D7 D(2,1,6,21) -169.9693 -DE/DX = 0.0 ! ! D8 D(14,1,6,5) -159.1424 -DE/DX = 0.0 ! ! D9 D(14,1,6,7) 100.6504 -DE/DX = 0.0 ! ! D10 D(14,1,6,21) -4.499 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -35.3955 -DE/DX = 0.0 ! ! D12 D(1,2,3,8) 64.8212 -DE/DX = 0.0 ! ! D13 D(1,2,3,16) 169.9741 -DE/DX = 0.0 ! ! D14 D(15,2,3,4) 159.1398 -DE/DX = 0.0 ! ! D15 D(15,2,3,8) -100.6435 -DE/DX = 0.0 ! ! D16 D(15,2,3,16) 4.5094 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 33.5022 -DE/DX = 0.0 ! ! D18 D(2,3,4,17) -86.7053 -DE/DX = 0.0 ! ! D19 D(2,3,4,18) 158.6838 -DE/DX = 0.0 ! ! D20 D(8,3,4,5) -69.3837 -DE/DX = 0.0 ! ! D21 D(8,3,4,17) 170.4088 -DE/DX = 0.0 ! ! D22 D(8,3,4,18) 55.7979 -DE/DX = 0.0 ! ! D23 D(16,3,4,5) -171.2895 -DE/DX = 0.0 ! ! D24 D(16,3,4,17) 68.5031 -DE/DX = 0.0 ! ! D25 D(16,3,4,18) -46.1079 -DE/DX = 0.0 ! ! D26 D(2,3,8,7) -56.3308 -DE/DX = 0.0 ! ! D27 D(2,3,8,9) 54.7855 -DE/DX = 0.0 ! ! D28 D(2,3,8,23) 175.0826 -DE/DX = 0.0 ! ! D29 D(4,3,8,7) 64.5628 -DE/DX = 0.0 ! ! D30 D(4,3,8,9) 175.6791 -DE/DX = 0.0 ! ! D31 D(4,3,8,23) -64.0238 -DE/DX = 0.0 ! ! D32 D(16,3,8,7) -177.6613 -DE/DX = 0.0 ! ! D33 D(16,3,8,9) -66.5451 -DE/DX = 0.0 ! ! D34 D(16,3,8,23) 53.7521 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 0.0003 -DE/DX = 0.0 ! ! D36 D(3,4,5,19) -118.8727 -DE/DX = 0.0 ! ! D37 D(3,4,5,20) 124.8193 -DE/DX = 0.0 ! ! D38 D(17,4,5,6) 118.8743 -DE/DX = 0.0 ! ! D39 D(17,4,5,19) 0.0013 -DE/DX = 0.0 ! ! D40 D(17,4,5,20) -116.3068 -DE/DX = 0.0 ! ! D41 D(18,4,5,6) -124.8178 -DE/DX = 0.0 ! ! D42 D(18,4,5,19) 116.3092 -DE/DX = 0.0 ! ! D43 D(18,4,5,20) 0.0011 -DE/DX = 0.0 ! ! D44 D(3,4,18,23) -35.8242 -DE/DX = 0.0 ! ! D45 D(5,4,18,23) 90.2409 -DE/DX = 0.0 ! ! D46 D(17,4,18,23) -151.2554 -DE/DX = 0.0 ! ! D47 D(4,5,6,1) -33.5006 -DE/DX = 0.0 ! ! D48 D(4,5,6,7) 69.3765 -DE/DX = 0.0 ! ! D49 D(4,5,6,21) 171.2781 -DE/DX = 0.0 ! ! D50 D(19,5,6,1) 86.7068 -DE/DX = 0.0 ! ! D51 D(19,5,6,7) -170.4161 -DE/DX = 0.0 ! ! D52 D(19,5,6,21) -68.5145 -DE/DX = 0.0 ! ! D53 D(20,5,6,1) -158.6831 -DE/DX = 0.0 ! ! D54 D(20,5,6,7) -55.806 -DE/DX = 0.0 ! ! D55 D(20,5,6,21) 46.0956 -DE/DX = 0.0 ! ! D56 D(4,5,20,22) -90.2269 -DE/DX = 0.0 ! ! D57 D(6,5,20,22) 35.8396 -DE/DX = 0.0 ! ! D58 D(19,5,20,22) 151.2692 -DE/DX = 0.0 ! ! D59 D(1,6,7,8) 56.3214 -DE/DX = 0.0 ! ! D60 D(1,6,7,11) -54.7933 -DE/DX = 0.0 ! ! D61 D(1,6,7,22) -175.0909 -DE/DX = 0.0 ! ! D62 D(5,6,7,8) -64.5719 -DE/DX = 0.0 ! ! D63 D(5,6,7,11) -175.6866 -DE/DX = 0.0 ! ! D64 D(5,6,7,22) 64.0159 -DE/DX = 0.0 ! ! D65 D(21,6,7,8) 177.6527 -DE/DX = 0.0 ! ! D66 D(21,6,7,11) 66.538 -DE/DX = 0.0 ! ! D67 D(21,6,7,22) -53.7595 -DE/DX = 0.0 ! ! D68 D(6,7,8,3) 0.0053 -DE/DX = 0.0 ! ! D69 D(6,7,8,9) -104.3245 -DE/DX = 0.0 ! ! D70 D(6,7,8,23) 102.9604 -DE/DX = 0.0 ! ! D71 D(11,7,8,3) 104.3282 -DE/DX = 0.0 ! ! D72 D(11,7,8,9) -0.0015 -DE/DX = 0.0 ! ! D73 D(11,7,8,23) -152.7167 -DE/DX = 0.0 ! ! D74 D(22,7,8,3) -102.938 -DE/DX = 0.0 ! ! D75 D(22,7,8,9) 152.7322 -DE/DX = 0.0 ! ! D76 D(22,7,8,23) 0.0171 -DE/DX = 0.0 ! ! D77 D(6,7,11,10) 105.2774 -DE/DX = 0.0 ! ! D78 D(6,7,11,13) -74.2251 -DE/DX = 0.0 ! ! D79 D(8,7,11,10) -5.544 -DE/DX = 0.0 ! ! D80 D(8,7,11,13) 174.9535 -DE/DX = 0.0 ! ! D81 D(22,7,11,10) -160.4336 -DE/DX = 0.0 ! ! D82 D(22,7,11,13) 20.0639 -DE/DX = 0.0 ! ! D83 D(6,7,22,20) -36.8201 -DE/DX = 0.0 ! ! D84 D(8,7,22,20) 74.5369 -DE/DX = 0.0 ! ! D85 D(11,7,22,20) -135.77 -DE/DX = 0.0 ! ! D86 D(3,8,9,10) -105.2835 -DE/DX = 0.0 ! ! D87 D(3,8,9,12) 74.2174 -DE/DX = 0.0 ! ! D88 D(7,8,9,10) 5.5467 -DE/DX = 0.0 ! ! D89 D(7,8,9,12) -174.9523 -DE/DX = 0.0 ! ! D90 D(23,8,9,10) 160.4181 -DE/DX = 0.0 ! ! D91 D(23,8,9,12) -20.0809 -DE/DX = 0.0 ! ! D92 D(3,8,23,18) 36.8274 -DE/DX = 0.0 ! ! D93 D(7,8,23,18) -74.5423 -DE/DX = 0.0 ! ! D94 D(9,8,23,18) 135.7856 -DE/DX = 0.0 ! ! D95 D(8,9,10,11) -9.1646 -DE/DX = 0.0 ! ! D96 D(12,9,10,11) 171.28 -DE/DX = 0.0 ! ! D97 D(9,10,11,7) 9.1637 -DE/DX = 0.0 ! ! D98 D(9,10,11,13) -171.2796 -DE/DX = 0.0 ! ! D99 D(4,18,23,8) -18.376 -DE/DX = 0.0 ! ! D100 D(5,20,22,7) 18.3637 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-LAP82|Freq|RB3LYP|6-31G(d)|C10H10O3|SB4510| 05-Dec-2013|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ 6-31G(d) Freq||Endo TS optimization and freq. computation - B3LYP, 6-3 1G(d)||0,1|C,0.8987952195,-0.7006096114,1.4792793654|C,0.8986540605,0. 7024841891,1.478556017|C,1.3089321746,1.3659664469,0.3265925423|C,2.42 05129194,0.7792109385,-0.5192994695|C,2.420722692,-0.7790541118,-0.518 4452648|C,1.3093126439,-1.3651997282,0.3280707233|C,-0.3436935105,-0.6 973720933,-1.0750383035|C,-0.3438075154,0.6965798482,-1.0755899239|C,- 1.4946885878,1.1416115289,-0.2592752498|O,-2.0721913235,-0.0000010426, 0.3092578577|C,-1.4944403432,-1.1419808962,-0.2583686673|O,-1.92928102 25,2.2422409197,-0.0496253495|O,-1.9288404369,-2.2425147097,-0.0478146 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0000008,-0.00000378,-0.00000713|||@ "ANNA, YOU MUSN'T SPEAK OF OXIDIZED MURIATIC ACID ANYMORE, FROM NOW ON YOU MUST SAY CHLORINE." -- JENS JACOB BERZELIUS, IN 1820, TO HIS COOK, WHO HAD COMPLAINED OF THE SMELL OF THE FLASK SHE WAS CLEANING. Job cpu time: 0 days 0 hours 16 minutes 50.0 seconds. File lengths (MBytes): RWF= 134 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 05 13:14:14 2013.