Entering Link 1 = C:\G09W\l1.exe PID= 4032. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 14-Mar-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=2GB %chk=\\ic.ac.uk\homes\nf710\Chem labs\COMP 3\Project\EndoHF321GNFDA_new.chk ------------------------------------------ # opt=(calcfc,ts) freq hf/3-21g scrf=check ------------------------------------------ 1/5=1,10=4,14=-1,18=20,38=1,40=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,70=2,71=2/1,2,3; 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=1,7=6,13=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=4,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,70=5,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20/3(-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 HF 3-21G op freq ------------------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.45591 -1.14685 -0.22176 C 1.45549 1.14703 -0.22171 O 2.00247 0.00022 0.35199 O 1.86834 2.24022 0.01263 O 1.86917 -2.2398 0.01253 C -2.37778 -0.78004 -0.52309 C -2.37768 0.78005 -0.52311 H -2.34086 -1.16903 -1.5317 H -3.30787 -1.12935 -0.08708 H -2.34067 1.16901 -1.53175 H -3.30774 1.12942 -0.08708 C -0.81726 0.69781 1.4339 H -0.27302 1.22575 2.19197 C -0.81729 -0.69828 1.43378 H -0.27297 -1.22635 2.19171 C -1.25366 1.36 0.31583 H -1.09288 2.4191 0.23852 C -1.25389 -1.36034 0.31571 H -1.09318 -2.41943 0.23839 C 0.34547 -0.68511 -1.08574 H -0.05851 -1.3253 -1.83497 C 0.34514 0.68507 -1.08554 H -0.059 1.32515 -1.83479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.3942 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.1917 calculate D2E/DX2 analytically ! ! R3 R(1,14) 2.8477 calculate D2E/DX2 analytically ! ! R4 R(1,18) 2.7708 calculate D2E/DX2 analytically ! ! R5 R(1,19) 2.886 calculate D2E/DX2 analytically ! ! R6 R(1,20) 1.4808 calculate D2E/DX2 analytically ! ! R7 R(2,3) 1.3941 calculate D2E/DX2 analytically ! ! R8 R(2,4) 1.1918 calculate D2E/DX2 analytically ! ! R9 R(2,12) 2.8475 calculate D2E/DX2 analytically ! ! R10 R(2,16) 2.7702 calculate D2E/DX2 analytically ! ! R11 R(2,17) 2.8852 calculate D2E/DX2 analytically ! ! R12 R(2,22) 1.4807 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.5601 calculate D2E/DX2 analytically ! ! R14 R(6,8) 1.0817 calculate D2E/DX2 analytically ! ! R15 R(6,9) 1.085 calculate D2E/DX2 analytically ! ! R16 R(6,18) 1.5177 calculate D2E/DX2 analytically ! ! R17 R(6,20) 2.7824 calculate D2E/DX2 analytically ! ! R18 R(6,21) 2.7198 calculate D2E/DX2 analytically ! ! R19 R(7,10) 1.0817 calculate D2E/DX2 analytically ! ! R20 R(7,11) 1.085 calculate D2E/DX2 analytically ! ! R21 R(7,16) 1.5178 calculate D2E/DX2 analytically ! ! R22 R(7,22) 2.7819 calculate D2E/DX2 analytically ! ! R23 R(7,23) 2.7192 calculate D2E/DX2 analytically ! ! R24 R(8,20) 2.7658 calculate D2E/DX2 analytically ! ! R25 R(10,22) 2.7653 calculate D2E/DX2 analytically ! ! R26 R(12,13) 1.0722 calculate D2E/DX2 analytically ! ! R27 R(12,14) 1.3961 calculate D2E/DX2 analytically ! ! R28 R(12,16) 1.3708 calculate D2E/DX2 analytically ! ! R29 R(12,22) 2.7747 calculate D2E/DX2 analytically ! ! R30 R(14,15) 1.0722 calculate D2E/DX2 analytically ! ! R31 R(14,18) 1.3708 calculate D2E/DX2 analytically ! ! R32 R(14,20) 2.7749 calculate D2E/DX2 analytically ! ! R33 R(16,17) 1.074 calculate D2E/DX2 analytically ! ! R34 R(16,22) 2.2306 calculate D2E/DX2 analytically ! ! R35 R(16,23) 2.4604 calculate D2E/DX2 analytically ! ! R36 R(17,22) 2.613 calculate D2E/DX2 analytically ! ! R37 R(18,19) 1.074 calculate D2E/DX2 analytically ! ! R38 R(18,20) 2.2311 calculate D2E/DX2 analytically ! ! R39 R(18,21) 2.4608 calculate D2E/DX2 analytically ! ! R40 R(19,20) 2.6136 calculate D2E/DX2 analytically ! ! R41 R(20,21) 1.0651 calculate D2E/DX2 analytically ! ! R42 R(20,22) 1.3702 calculate D2E/DX2 analytically ! ! R43 R(22,23) 1.0651 calculate D2E/DX2 analytically ! ! A1 A(3,1,5) 122.5283 calculate D2E/DX2 analytically ! ! A2 A(3,1,14) 86.7952 calculate D2E/DX2 analytically ! ! A3 A(3,1,18) 111.5291 calculate D2E/DX2 analytically ! ! A4 A(3,1,19) 130.0499 calculate D2E/DX2 analytically ! ! A5 A(3,1,20) 106.1137 calculate D2E/DX2 analytically ! ! A6 A(5,1,14) 107.8779 calculate D2E/DX2 analytically ! ! A7 A(5,1,18) 103.3172 calculate D2E/DX2 analytically ! ! A8 A(5,1,19) 82.5621 calculate D2E/DX2 analytically ! ! A9 A(5,1,20) 131.3553 calculate D2E/DX2 analytically ! ! A10 A(14,1,19) 43.2562 calculate D2E/DX2 analytically ! ! A11 A(3,2,4) 122.5285 calculate D2E/DX2 analytically ! ! A12 A(3,2,12) 86.7963 calculate D2E/DX2 analytically ! ! A13 A(3,2,16) 111.5369 calculate D2E/DX2 analytically ! ! A14 A(3,2,17) 130.061 calculate D2E/DX2 analytically ! ! A15 A(3,2,22) 106.1198 calculate D2E/DX2 analytically ! ! A16 A(4,2,12) 107.8704 calculate D2E/DX2 analytically ! ! A17 A(4,2,16) 103.3031 calculate D2E/DX2 analytically ! ! A18 A(4,2,17) 82.5413 calculate D2E/DX2 analytically ! ! A19 A(4,2,22) 131.3488 calculate D2E/DX2 analytically ! ! A20 A(12,2,17) 43.2661 calculate D2E/DX2 analytically ! ! A21 A(1,3,2) 110.7108 calculate D2E/DX2 analytically ! ! A22 A(7,6,8) 111.0758 calculate D2E/DX2 analytically ! ! A23 A(7,6,9) 108.7842 calculate D2E/DX2 analytically ! ! A24 A(7,6,18) 112.4772 calculate D2E/DX2 analytically ! ! A25 A(7,6,20) 88.0411 calculate D2E/DX2 analytically ! ! A26 A(7,6,21) 101.5614 calculate D2E/DX2 analytically ! ! A27 A(8,6,9) 106.7499 calculate D2E/DX2 analytically ! ! A28 A(8,6,18) 110.6451 calculate D2E/DX2 analytically ! ! A29 A(8,6,21) 56.5665 calculate D2E/DX2 analytically ! ! A30 A(9,6,18) 106.8347 calculate D2E/DX2 analytically ! ! A31 A(9,6,20) 158.6336 calculate D2E/DX2 analytically ! ! A32 A(9,6,21) 149.3489 calculate D2E/DX2 analytically ! ! A33 A(6,7,10) 111.076 calculate D2E/DX2 analytically ! ! A34 A(6,7,11) 108.7804 calculate D2E/DX2 analytically ! ! A35 A(6,7,16) 112.4666 calculate D2E/DX2 analytically ! ! A36 A(6,7,22) 88.0469 calculate D2E/DX2 analytically ! ! A37 A(6,7,23) 101.5675 calculate D2E/DX2 analytically ! ! A38 A(10,7,11) 106.7554 calculate D2E/DX2 analytically ! ! A39 A(10,7,16) 110.6519 calculate D2E/DX2 analytically ! ! A40 A(10,7,23) 56.5592 calculate D2E/DX2 analytically ! ! A41 A(11,7,16) 106.8374 calculate D2E/DX2 analytically ! ! A42 A(11,7,22) 158.6293 calculate D2E/DX2 analytically ! ! A43 A(11,7,23) 149.3464 calculate D2E/DX2 analytically ! ! A44 A(2,12,13) 85.8865 calculate D2E/DX2 analytically ! ! A45 A(2,12,14) 99.0749 calculate D2E/DX2 analytically ! ! A46 A(13,12,14) 119.5023 calculate D2E/DX2 analytically ! ! A47 A(13,12,16) 120.0284 calculate D2E/DX2 analytically ! ! A48 A(13,12,22) 115.5695 calculate D2E/DX2 analytically ! ! A49 A(14,12,16) 118.8817 calculate D2E/DX2 analytically ! ! A50 A(14,12,22) 89.733 calculate D2E/DX2 analytically ! ! A51 A(1,14,12) 99.0649 calculate D2E/DX2 analytically ! ! A52 A(1,14,15) 85.8784 calculate D2E/DX2 analytically ! ! A53 A(12,14,15) 119.5014 calculate D2E/DX2 analytically ! ! A54 A(12,14,18) 118.8852 calculate D2E/DX2 analytically ! ! A55 A(12,14,20) 89.7319 calculate D2E/DX2 analytically ! ! A56 A(15,14,18) 120.0263 calculate D2E/DX2 analytically ! ! A57 A(15,14,20) 115.5593 calculate D2E/DX2 analytically ! ! A58 A(2,16,7) 125.9892 calculate D2E/DX2 analytically ! ! A59 A(2,16,23) 49.792 calculate D2E/DX2 analytically ! ! A60 A(7,16,12) 120.1349 calculate D2E/DX2 analytically ! ! A61 A(7,16,17) 116.6072 calculate D2E/DX2 analytically ! ! A62 A(12,16,17) 119.1712 calculate D2E/DX2 analytically ! ! A63 A(12,16,23) 123.4718 calculate D2E/DX2 analytically ! ! A64 A(17,16,23) 83.0133 calculate D2E/DX2 analytically ! ! A65 A(1,18,6) 125.9828 calculate D2E/DX2 analytically ! ! A66 A(1,18,21) 49.7823 calculate D2E/DX2 analytically ! ! A67 A(6,18,14) 120.1304 calculate D2E/DX2 analytically ! ! A68 A(6,18,19) 116.6192 calculate D2E/DX2 analytically ! ! A69 A(14,18,19) 119.1661 calculate D2E/DX2 analytically ! ! A70 A(14,18,21) 123.4533 calculate D2E/DX2 analytically ! ! A71 A(19,18,21) 83.0176 calculate D2E/DX2 analytically ! ! A72 A(1,20,6) 127.2526 calculate D2E/DX2 analytically ! ! A73 A(1,20,8) 140.1638 calculate D2E/DX2 analytically ! ! A74 A(1,20,21) 120.4931 calculate D2E/DX2 analytically ! ! A75 A(1,20,22) 108.175 calculate D2E/DX2 analytically ! ! A76 A(6,20,14) 53.5666 calculate D2E/DX2 analytically ! ! A77 A(6,20,19) 48.4066 calculate D2E/DX2 analytically ! ! A78 A(6,20,22) 91.9402 calculate D2E/DX2 analytically ! ! A79 A(8,20,14) 74.8458 calculate D2E/DX2 analytically ! ! A80 A(8,20,18) 49.615 calculate D2E/DX2 analytically ! ! A81 A(8,20,19) 55.3157 calculate D2E/DX2 analytically ! ! A82 A(8,20,21) 54.0558 calculate D2E/DX2 analytically ! ! A83 A(8,20,22) 100.0645 calculate D2E/DX2 analytically ! ! A84 A(14,20,19) 46.0683 calculate D2E/DX2 analytically ! ! A85 A(14,20,21) 118.4845 calculate D2E/DX2 analytically ! ! A86 A(14,20,22) 90.2588 calculate D2E/DX2 analytically ! ! A87 A(18,20,22) 107.6008 calculate D2E/DX2 analytically ! ! A88 A(19,20,21) 75.4482 calculate D2E/DX2 analytically ! ! A89 A(19,20,22) 131.5576 calculate D2E/DX2 analytically ! ! A90 A(21,20,22) 126.9477 calculate D2E/DX2 analytically ! ! A91 A(2,22,7) 127.254 calculate D2E/DX2 analytically ! ! A92 A(2,22,10) 140.1621 calculate D2E/DX2 analytically ! ! A93 A(2,22,20) 108.1733 calculate D2E/DX2 analytically ! ! A94 A(2,22,23) 120.4935 calculate D2E/DX2 analytically ! ! A95 A(7,22,12) 53.5756 calculate D2E/DX2 analytically ! ! A96 A(7,22,17) 48.4143 calculate D2E/DX2 analytically ! ! A97 A(7,22,20) 91.9718 calculate D2E/DX2 analytically ! ! A98 A(10,22,12) 74.8602 calculate D2E/DX2 analytically ! ! A99 A(10,22,16) 49.6289 calculate D2E/DX2 analytically ! ! A100 A(10,22,17) 55.3277 calculate D2E/DX2 analytically ! ! A101 A(10,22,20) 100.0913 calculate D2E/DX2 analytically ! ! A102 A(10,22,23) 54.0396 calculate D2E/DX2 analytically ! ! A103 A(12,22,17) 46.0765 calculate D2E/DX2 analytically ! ! A104 A(12,22,20) 90.2763 calculate D2E/DX2 analytically ! ! A105 A(12,22,23) 118.4913 calculate D2E/DX2 analytically ! ! A106 A(16,22,20) 107.6283 calculate D2E/DX2 analytically ! ! A107 A(17,22,20) 131.5914 calculate D2E/DX2 analytically ! ! A108 A(17,22,23) 75.453 calculate D2E/DX2 analytically ! ! A109 A(20,22,23) 126.9384 calculate D2E/DX2 analytically ! ! D1 D(5,1,3,2) 172.1418 calculate D2E/DX2 analytically ! ! D2 D(14,1,3,2) -78.6519 calculate D2E/DX2 analytically ! ! D3 D(18,1,3,2) -64.814 calculate D2E/DX2 analytically ! ! D4 D(19,1,3,2) -78.254 calculate D2E/DX2 analytically ! ! D5 D(20,1,3,2) -8.3961 calculate D2E/DX2 analytically ! ! D6 D(3,1,14,12) 34.3521 calculate D2E/DX2 analytically ! ! D7 D(3,1,14,15) -84.888 calculate D2E/DX2 analytically ! ! D8 D(5,1,14,12) 157.5698 calculate D2E/DX2 analytically ! ! D9 D(5,1,14,15) 38.3298 calculate D2E/DX2 analytically ! ! D10 D(19,1,14,12) -145.2034 calculate D2E/DX2 analytically ! ! D11 D(19,1,14,15) 95.5566 calculate D2E/DX2 analytically ! ! D12 D(3,1,18,6) 89.0526 calculate D2E/DX2 analytically ! ! D13 D(3,1,18,21) 123.7337 calculate D2E/DX2 analytically ! ! D14 D(5,1,18,6) -137.5229 calculate D2E/DX2 analytically ! ! D15 D(5,1,18,21) -102.8417 calculate D2E/DX2 analytically ! ! D16 D(3,1,20,6) -102.1198 calculate D2E/DX2 analytically ! ! D17 D(3,1,20,8) -127.8914 calculate D2E/DX2 analytically ! ! D18 D(3,1,20,21) 163.0565 calculate D2E/DX2 analytically ! ! D19 D(3,1,20,22) 5.004 calculate D2E/DX2 analytically ! ! D20 D(5,1,20,6) 77.276 calculate D2E/DX2 analytically ! ! D21 D(5,1,20,8) 51.5043 calculate D2E/DX2 analytically ! ! D22 D(5,1,20,21) -17.5478 calculate D2E/DX2 analytically ! ! D23 D(5,1,20,22) -175.6003 calculate D2E/DX2 analytically ! ! D24 D(4,2,3,1) -172.1439 calculate D2E/DX2 analytically ! ! D25 D(12,2,3,1) 78.6581 calculate D2E/DX2 analytically ! ! D26 D(16,2,3,1) 64.8246 calculate D2E/DX2 analytically ! ! D27 D(17,2,3,1) 78.2748 calculate D2E/DX2 analytically ! ! D28 D(22,2,3,1) 8.404 calculate D2E/DX2 analytically ! ! D29 D(3,2,12,13) 84.8683 calculate D2E/DX2 analytically ! ! D30 D(3,2,12,14) -34.3738 calculate D2E/DX2 analytically ! ! D31 D(4,2,12,13) -38.3489 calculate D2E/DX2 analytically ! ! D32 D(4,2,12,14) -157.5911 calculate D2E/DX2 analytically ! ! D33 D(17,2,12,13) -95.5597 calculate D2E/DX2 analytically ! ! D34 D(17,2,12,14) 145.1981 calculate D2E/DX2 analytically ! ! D35 D(3,2,16,7) -89.0856 calculate D2E/DX2 analytically ! ! D36 D(3,2,16,23) -123.7368 calculate D2E/DX2 analytically ! ! D37 D(4,2,16,7) 137.4949 calculate D2E/DX2 analytically ! ! D38 D(4,2,16,23) 102.8437 calculate D2E/DX2 analytically ! ! D39 D(3,2,22,7) 102.1418 calculate D2E/DX2 analytically ! ! D40 D(3,2,22,10) 127.9236 calculate D2E/DX2 analytically ! ! D41 D(3,2,22,20) -5.0249 calculate D2E/DX2 analytically ! ! D42 D(3,2,22,23) -163.0497 calculate D2E/DX2 analytically ! ! D43 D(4,2,22,7) -77.2429 calculate D2E/DX2 analytically ! ! D44 D(4,2,22,10) -51.4611 calculate D2E/DX2 analytically ! ! D45 D(4,2,22,20) 175.5904 calculate D2E/DX2 analytically ! ! D46 D(4,2,22,23) 17.5656 calculate D2E/DX2 analytically ! ! D47 D(8,6,7,10) -0.0029 calculate D2E/DX2 analytically ! ! D48 D(8,6,7,11) 117.215 calculate D2E/DX2 analytically ! ! D49 D(8,6,7,16) -124.6408 calculate D2E/DX2 analytically ! ! D50 D(8,6,7,22) -76.2318 calculate D2E/DX2 analytically ! ! D51 D(8,6,7,23) -58.4056 calculate D2E/DX2 analytically ! ! D52 D(9,6,7,10) -117.2164 calculate D2E/DX2 analytically ! ! D53 D(9,6,7,11) 0.0015 calculate D2E/DX2 analytically ! ! D54 D(9,6,7,16) 118.1458 calculate D2E/DX2 analytically ! ! D55 D(9,6,7,22) 166.5547 calculate D2E/DX2 analytically ! ! D56 D(9,6,7,23) -175.6191 calculate D2E/DX2 analytically ! ! D57 D(18,6,7,10) 124.6338 calculate D2E/DX2 analytically ! ! D58 D(18,6,7,11) -118.1483 calculate D2E/DX2 analytically ! ! D59 D(18,6,7,16) -0.0041 calculate D2E/DX2 analytically ! ! D60 D(18,6,7,22) 48.4049 calculate D2E/DX2 analytically ! ! D61 D(18,6,7,23) 66.231 calculate D2E/DX2 analytically ! ! D62 D(20,6,7,10) 76.2262 calculate D2E/DX2 analytically ! ! D63 D(20,6,7,11) -166.5558 calculate D2E/DX2 analytically ! ! D64 D(20,6,7,16) -48.4116 calculate D2E/DX2 analytically ! ! D65 D(20,6,7,22) -0.0026 calculate D2E/DX2 analytically ! ! D66 D(20,6,7,23) 17.8235 calculate D2E/DX2 analytically ! ! D67 D(21,6,7,10) 58.4056 calculate D2E/DX2 analytically ! ! D68 D(21,6,7,11) 175.6235 calculate D2E/DX2 analytically ! ! D69 D(21,6,7,16) -66.2322 calculate D2E/DX2 analytically ! ! D70 D(21,6,7,22) -17.8232 calculate D2E/DX2 analytically ! ! D71 D(21,6,7,23) 0.0029 calculate D2E/DX2 analytically ! ! D72 D(7,6,18,1) -66.1998 calculate D2E/DX2 analytically ! ! D73 D(7,6,18,14) 32.3825 calculate D2E/DX2 analytically ! ! D74 D(7,6,18,19) -170.5204 calculate D2E/DX2 analytically ! ! D75 D(8,6,18,1) 58.6734 calculate D2E/DX2 analytically ! ! D76 D(8,6,18,14) 157.2557 calculate D2E/DX2 analytically ! ! D77 D(8,6,18,19) -45.6471 calculate D2E/DX2 analytically ! ! D78 D(9,6,18,1) 174.5074 calculate D2E/DX2 analytically ! ! D79 D(9,6,18,14) -86.9104 calculate D2E/DX2 analytically ! ! D80 D(9,6,18,19) 70.1868 calculate D2E/DX2 analytically ! ! D81 D(7,6,20,1) 114.7049 calculate D2E/DX2 analytically ! ! D82 D(7,6,20,14) 88.8945 calculate D2E/DX2 analytically ! ! D83 D(7,6,20,19) 149.0369 calculate D2E/DX2 analytically ! ! D84 D(7,6,20,22) 0.0054 calculate D2E/DX2 analytically ! ! D85 D(9,6,20,1) -28.1316 calculate D2E/DX2 analytically ! ! D86 D(9,6,20,14) -53.942 calculate D2E/DX2 analytically ! ! D87 D(9,6,20,19) 6.2005 calculate D2E/DX2 analytically ! ! D88 D(9,6,20,22) -142.8311 calculate D2E/DX2 analytically ! ! D89 D(6,7,16,2) 66.2303 calculate D2E/DX2 analytically ! ! D90 D(6,7,16,12) -32.3829 calculate D2E/DX2 analytically ! ! D91 D(6,7,16,17) 170.5252 calculate D2E/DX2 analytically ! ! D92 D(10,7,16,2) -58.6405 calculate D2E/DX2 analytically ! ! D93 D(10,7,16,12) -157.2537 calculate D2E/DX2 analytically ! ! D94 D(10,7,16,17) 45.6544 calculate D2E/DX2 analytically ! ! D95 D(11,7,16,2) -174.486 calculate D2E/DX2 analytically ! ! D96 D(11,7,16,12) 86.9008 calculate D2E/DX2 analytically ! ! D97 D(11,7,16,17) -70.1911 calculate D2E/DX2 analytically ! ! D98 D(6,7,22,2) -114.7194 calculate D2E/DX2 analytically ! ! D99 D(6,7,22,12) -88.8826 calculate D2E/DX2 analytically ! ! D100 D(6,7,22,17) -149.0283 calculate D2E/DX2 analytically ! ! D101 D(6,7,22,20) 0.0054 calculate D2E/DX2 analytically ! ! D102 D(11,7,22,2) 28.1111 calculate D2E/DX2 analytically ! ! D103 D(11,7,22,12) 53.9479 calculate D2E/DX2 analytically ! ! D104 D(11,7,22,17) -6.1978 calculate D2E/DX2 analytically ! ! D105 D(11,7,22,20) 142.8359 calculate D2E/DX2 analytically ! ! D106 D(2,12,14,1) 0.0079 calculate D2E/DX2 analytically ! ! D107 D(2,12,14,15) 90.3888 calculate D2E/DX2 analytically ! ! D108 D(2,12,14,18) -75.2581 calculate D2E/DX2 analytically ! ! D109 D(2,12,14,20) -29.1541 calculate D2E/DX2 analytically ! ! D110 D(13,12,14,1) -90.3882 calculate D2E/DX2 analytically ! ! D111 D(13,12,14,15) -0.0073 calculate D2E/DX2 analytically ! ! D112 D(13,12,14,18) -165.6541 calculate D2E/DX2 analytically ! ! D113 D(13,12,14,20) -119.5502 calculate D2E/DX2 analytically ! ! D114 D(16,12,14,1) 75.2565 calculate D2E/DX2 analytically ! ! D115 D(16,12,14,15) 165.6374 calculate D2E/DX2 analytically ! ! D116 D(16,12,14,18) -0.0094 calculate D2E/DX2 analytically ! ! D117 D(16,12,14,20) 46.0945 calculate D2E/DX2 analytically ! ! D118 D(22,12,14,1) 29.1679 calculate D2E/DX2 analytically ! ! D119 D(22,12,14,15) 119.5488 calculate D2E/DX2 analytically ! ! D120 D(22,12,14,18) -46.098 calculate D2E/DX2 analytically ! ! D121 D(22,12,14,20) 0.0059 calculate D2E/DX2 analytically ! ! D122 D(13,12,16,7) -160.0077 calculate D2E/DX2 analytically ! ! D123 D(13,12,16,17) -3.4974 calculate D2E/DX2 analytically ! ! D124 D(13,12,16,23) 98.1612 calculate D2E/DX2 analytically ! ! D125 D(14,12,16,7) 34.4249 calculate D2E/DX2 analytically ! ! D126 D(14,12,16,17) -169.0649 calculate D2E/DX2 analytically ! ! D127 D(14,12,16,23) -67.4063 calculate D2E/DX2 analytically ! ! D128 D(13,12,22,7) -144.8293 calculate D2E/DX2 analytically ! ! D129 D(13,12,22,10) -136.6939 calculate D2E/DX2 analytically ! ! D130 D(13,12,22,17) -80.5863 calculate D2E/DX2 analytically ! ! D131 D(13,12,22,20) 122.9239 calculate D2E/DX2 analytically ! ! D132 D(13,12,22,23) -103.7309 calculate D2E/DX2 analytically ! ! D133 D(14,12,22,7) 92.2347 calculate D2E/DX2 analytically ! ! D134 D(14,12,22,10) 100.3702 calculate D2E/DX2 analytically ! ! D135 D(14,12,22,17) 156.4777 calculate D2E/DX2 analytically ! ! D136 D(14,12,22,20) -0.012 calculate D2E/DX2 analytically ! ! D137 D(14,12,22,23) 133.3332 calculate D2E/DX2 analytically ! ! D138 D(12,14,18,6) -34.4095 calculate D2E/DX2 analytically ! ! D139 D(12,14,18,19) 169.0709 calculate D2E/DX2 analytically ! ! D140 D(12,14,18,21) 67.4234 calculate D2E/DX2 analytically ! ! D141 D(15,14,18,6) 160.0207 calculate D2E/DX2 analytically ! ! D142 D(15,14,18,19) 3.5011 calculate D2E/DX2 analytically ! ! D143 D(15,14,18,21) -98.1464 calculate D2E/DX2 analytically ! ! D144 D(12,14,20,6) -92.2326 calculate D2E/DX2 analytically ! ! D145 D(12,14,20,8) -100.372 calculate D2E/DX2 analytically ! ! D146 D(12,14,20,19) -156.4739 calculate D2E/DX2 analytically ! ! D147 D(12,14,20,21) -133.3523 calculate D2E/DX2 analytically ! ! D148 D(12,14,20,22) -0.012 calculate D2E/DX2 analytically ! ! D149 D(15,14,20,6) 144.8362 calculate D2E/DX2 analytically ! ! D150 D(15,14,20,8) 136.6968 calculate D2E/DX2 analytically ! ! D151 D(15,14,20,19) 80.5949 calculate D2E/DX2 analytically ! ! D152 D(15,14,20,21) 103.7165 calculate D2E/DX2 analytically ! ! D153 D(15,14,20,22) -122.9432 calculate D2E/DX2 analytically ! ! D154 D(22,16,17,2) -29.439 calculate D2E/DX2 analytically ! ! D155 D(22,16,23,7) 115.4126 calculate D2E/DX2 analytically ! ! D156 D(20,18,19,1) 29.4351 calculate D2E/DX2 analytically ! ! D157 D(20,18,21,6) -115.39 calculate D2E/DX2 analytically ! ! D158 D(1,20,22,2) 0.0125 calculate D2E/DX2 analytically ! ! D159 D(1,20,22,7) -130.4395 calculate D2E/DX2 analytically ! ! D160 D(1,20,22,10) -151.5449 calculate D2E/DX2 analytically ! ! D161 D(1,20,22,12) -76.8776 calculate D2E/DX2 analytically ! ! D162 D(1,20,22,16) -100.8744 calculate D2E/DX2 analytically ! ! D163 D(1,20,22,17) -99.4701 calculate D2E/DX2 analytically ! ! D164 D(1,20,22,23) 156.2203 calculate D2E/DX2 analytically ! ! D165 D(6,20,22,2) 130.449 calculate D2E/DX2 analytically ! ! D166 D(6,20,22,7) -0.003 calculate D2E/DX2 analytically ! ! D167 D(6,20,22,10) -21.1084 calculate D2E/DX2 analytically ! ! D168 D(6,20,22,12) 53.5589 calculate D2E/DX2 analytically ! ! D169 D(6,20,22,16) 29.5621 calculate D2E/DX2 analytically ! ! D170 D(6,20,22,17) 30.9664 calculate D2E/DX2 analytically ! ! D171 D(6,20,22,23) -73.3433 calculate D2E/DX2 analytically ! ! D172 D(8,20,22,2) 151.5468 calculate D2E/DX2 analytically ! ! D173 D(8,20,22,7) 21.0948 calculate D2E/DX2 analytically ! ! D174 D(8,20,22,10) -0.0106 calculate D2E/DX2 analytically ! ! D175 D(8,20,22,12) 74.6567 calculate D2E/DX2 analytically ! ! D176 D(8,20,22,16) 50.6599 calculate D2E/DX2 analytically ! ! D177 D(8,20,22,17) 52.0642 calculate D2E/DX2 analytically ! ! D178 D(8,20,22,23) -52.2455 calculate D2E/DX2 analytically ! ! D179 D(14,20,22,2) 76.8961 calculate D2E/DX2 analytically ! ! D180 D(14,20,22,7) -53.5558 calculate D2E/DX2 analytically ! ! D181 D(14,20,22,10) -74.6612 calculate D2E/DX2 analytically ! ! D182 D(14,20,22,12) 0.0061 calculate D2E/DX2 analytically ! ! D183 D(14,20,22,16) -23.9907 calculate D2E/DX2 analytically ! ! D184 D(14,20,22,17) -22.5865 calculate D2E/DX2 analytically ! ! D185 D(14,20,22,23) -126.8961 calculate D2E/DX2 analytically ! ! D186 D(18,20,22,2) 100.8971 calculate D2E/DX2 analytically ! ! D187 D(18,20,22,7) -29.5549 calculate D2E/DX2 analytically ! ! D188 D(18,20,22,10) -50.6603 calculate D2E/DX2 analytically ! ! D189 D(18,20,22,12) 24.007 calculate D2E/DX2 analytically ! ! D190 D(18,20,22,16) 0.0102 calculate D2E/DX2 analytically ! ! D191 D(18,20,22,17) 1.4145 calculate D2E/DX2 analytically ! ! D192 D(18,20,22,23) -102.8952 calculate D2E/DX2 analytically ! ! D193 D(19,20,22,2) 99.4996 calculate D2E/DX2 analytically ! ! D194 D(19,20,22,7) -30.9524 calculate D2E/DX2 analytically ! ! D195 D(19,20,22,10) -52.0578 calculate D2E/DX2 analytically ! ! D196 D(19,20,22,12) 22.6095 calculate D2E/DX2 analytically ! ! D197 D(19,20,22,16) -1.3873 calculate D2E/DX2 analytically ! ! D198 D(19,20,22,17) 0.017 calculate D2E/DX2 analytically ! ! D199 D(19,20,22,23) -104.2927 calculate D2E/DX2 analytically ! ! D200 D(21,20,22,2) -156.2223 calculate D2E/DX2 analytically ! ! D201 D(21,20,22,7) 73.3258 calculate D2E/DX2 analytically ! ! D202 D(21,20,22,10) 52.2203 calculate D2E/DX2 analytically ! ! D203 D(21,20,22,12) 126.8876 calculate D2E/DX2 analytically ! ! D204 D(21,20,22,16) 102.8909 calculate D2E/DX2 analytically ! ! D205 D(21,20,22,17) 104.2951 calculate D2E/DX2 analytically ! ! D206 D(21,20,22,23) -0.0145 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.455907 -1.146851 -0.221757 2 6 0 1.455493 1.147029 -0.221713 3 8 0 2.002472 0.000215 0.351988 4 8 0 1.868343 2.240219 0.012629 5 8 0 1.869170 -2.239801 0.012526 6 6 0 -2.377775 -0.780041 -0.523086 7 6 0 -2.377679 0.780052 -0.523110 8 1 0 -2.340863 -1.169025 -1.531702 9 1 0 -3.307865 -1.129346 -0.087083 10 1 0 -2.340667 1.169011 -1.531753 11 1 0 -3.307736 1.129416 -0.087083 12 6 0 -0.817260 0.697810 1.433898 13 1 0 -0.273021 1.225745 2.191972 14 6 0 -0.817286 -0.698280 1.433782 15 1 0 -0.272965 -1.226348 2.191707 16 6 0 -1.253662 1.359996 0.315831 17 1 0 -1.092884 2.419097 0.238518 18 6 0 -1.253885 -1.360344 0.315707 19 1 0 -1.093183 -2.419432 0.238385 20 6 0 0.345472 -0.685106 -1.085736 21 1 0 -0.058505 -1.325301 -1.834968 22 6 0 0.345143 0.685066 -1.085541 23 1 0 -0.059003 1.325145 -1.834789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.293880 0.000000 3 O 1.394158 1.394095 0.000000 4 O 3.420129 1.191816 2.269531 0.000000 5 O 1.191728 3.420031 2.269510 4.480020 0.000000 6 C 3.862961 4.300973 4.534437 5.238175 4.522645 7 C 4.301180 3.862476 4.534277 4.521925 5.238525 8 H 4.016455 4.636000 4.876471 5.632523 4.610377 9 H 4.765707 5.281059 5.446868 6.177138 5.295727 10 H 4.636085 4.015908 4.876210 4.609595 5.632719 11 H 5.281271 4.765164 5.446668 5.294867 6.177532 12 C 3.363221 2.847499 3.099687 3.407564 4.226909 13 H 3.800591 2.969820 3.172591 3.219337 4.620495 14 C 2.847706 3.363236 3.099872 4.226944 3.407829 15 H 2.969870 3.800669 3.172796 4.620678 3.219419 16 C 3.730288 2.770168 3.528841 3.257858 4.775208 17 H 4.407286 2.885168 3.930025 2.975212 5.525411 18 C 2.770816 3.730478 3.529348 4.775376 3.258656 19 H 2.886010 4.407617 3.930735 5.525753 2.976376 20 C 1.480788 2.309849 2.298339 3.476071 2.438219 21 H 2.219851 3.317710 3.284417 4.454132 2.822317 22 C 2.309944 1.480704 2.298315 2.438158 3.476098 23 H 3.317769 2.219783 3.284374 2.822229 4.454129 6 7 8 9 10 6 C 0.000000 7 C 1.560093 0.000000 8 H 1.081655 2.194884 0.000000 9 H 1.084979 2.168217 1.738848 0.000000 10 H 2.194901 1.081674 2.338036 2.881838 0.000000 11 H 2.168168 1.084980 2.881770 2.258762 1.738925 12 C 2.906723 2.504307 3.821155 3.443108 3.367178 13 H 3.978028 3.464087 4.886373 4.466634 4.259637 14 C 2.504225 2.906840 3.367044 2.949887 3.821238 15 H 3.464032 3.978152 4.259491 3.796434 4.886439 16 C 2.558744 1.517752 3.315318 3.252524 2.152120 17 H 3.530647 2.217486 4.191151 4.195665 2.500707 18 C 1.517713 2.558871 2.151986 2.105810 3.315394 19 H 2.217570 3.530793 2.500686 2.583615 4.191244 20 C 2.782384 3.143054 2.765766 3.813336 3.294241 21 H 2.719808 3.395887 2.307715 3.694840 3.394377 22 C 3.142798 2.781926 3.294137 4.199223 2.765300 23 H 3.395449 2.719170 3.394058 4.431039 2.306989 11 12 13 14 15 11 H 0.000000 12 C 2.949939 0.000000 13 H 3.796428 1.072188 0.000000 14 C 3.443232 1.396090 2.138445 0.000000 15 H 4.466805 2.138438 2.452093 1.072190 0.000000 16 C 2.105879 1.370770 2.121223 2.382591 3.342133 17 H 2.583576 2.113701 2.431511 3.350022 4.216217 18 C 3.252606 2.382644 3.342203 1.370780 2.121211 19 H 4.195771 3.350012 4.216217 2.113636 2.431393 20 C 4.199491 3.100477 3.844120 2.774915 3.378911 21 H 4.431505 3.918440 4.771802 3.413741 4.033596 22 C 3.812859 2.774692 3.378839 3.100303 3.843945 23 H 3.694192 3.413622 4.033669 3.918265 4.771642 16 17 18 19 20 16 C 0.000000 17 H 1.074021 0.000000 18 C 2.720340 3.783656 0.000000 19 H 3.783626 4.838529 1.073998 0.000000 20 C 2.950265 3.668595 2.231128 2.613601 0.000000 21 H 3.642136 4.403385 2.460806 2.562513 1.065080 22 C 2.230594 2.613028 2.950269 3.668715 1.370172 23 H 2.460405 2.562078 3.642009 4.403344 2.183069 21 22 23 21 H 0.000000 22 C 2.183151 0.000000 23 H 2.650446 1.065086 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 1.455907 -1.146851 -0.221757 2 6 0 1.455493 1.147029 -0.221713 3 8 0 2.002472 0.000215 0.351988 4 8 0 1.868343 2.240219 0.012629 5 8 0 1.869170 -2.239801 0.012526 6 6 0 -2.377775 -0.780041 -0.523086 7 6 0 -2.377679 0.780052 -0.523110 8 1 0 -2.340863 -1.169025 -1.531702 9 1 0 -3.307865 -1.129346 -0.087083 10 1 0 -2.340667 1.169011 -1.531753 11 1 0 -3.307736 1.129416 -0.087083 12 6 0 -0.817260 0.697810 1.433898 13 1 0 -0.273021 1.225745 2.191972 14 6 0 -0.817286 -0.698280 1.433782 15 1 0 -0.272965 -1.226348 2.191707 16 6 0 -1.253662 1.359996 0.315831 17 1 0 -1.092884 2.419097 0.238518 18 6 0 -1.253885 -1.360344 0.315707 19 1 0 -1.093183 -2.419432 0.238385 20 6 0 0.345472 -0.685106 -1.085736 21 1 0 -0.058505 -1.325301 -1.834968 22 6 0 0.345143 0.685066 -1.085541 23 1 0 -0.059003 1.325145 -1.834789 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366015 0.8950470 0.6725493 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6934663737 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess 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) The electronic state of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.610368170 A.U. after 16 cycles Convg = 0.4432D-08 -V/T = 2.0019 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=45485920. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. 66 vectors produced by pass 0 Test12= 5.87D-11 1.39D-07 XBig12= 1.32D-01 9.30D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.87D-11 1.39D-07 XBig12= 2.77D-02 5.41D-02. 66 vectors produced by pass 2 Test12= 5.87D-11 1.39D-07 XBig12= 4.19D-04 4.00D-03. 66 vectors produced by pass 3 Test12= 5.87D-11 1.39D-07 XBig12= 6.11D-06 3.54D-04. 66 vectors produced by pass 4 Test12= 5.87D-11 1.39D-07 XBig12= 5.40D-08 2.75D-05. 24 vectors produced by pass 5 Test12= 5.87D-11 1.39D-07 XBig12= 4.52D-10 3.31D-06. 1 vectors produced by pass 6 Test12= 5.87D-11 1.39D-07 XBig12= 3.19D-12 2.46D-07. Inverted reduced A of dimension 355 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.52169 -20.46631 -20.46586 -11.35041 -11.34947 Alpha occ. eigenvalues -- -11.22472 -11.22392 -11.22312 -11.22288 -11.20313 Alpha occ. eigenvalues -- -11.20278 -11.19491 -11.19452 -1.50185 -1.43499 Alpha occ. eigenvalues -- -1.38484 -1.18288 -1.11700 -1.05029 -1.04827 Alpha occ. eigenvalues -- -0.94033 -0.88085 -0.85110 -0.83643 -0.79765 Alpha occ. eigenvalues -- -0.73422 -0.69780 -0.69369 -0.68645 -0.65461 Alpha occ. eigenvalues -- -0.65386 -0.63350 -0.61812 -0.61790 -0.60770 Alpha occ. eigenvalues -- -0.57953 -0.57133 -0.55915 -0.53480 -0.51228 Alpha occ. eigenvalues -- -0.50143 -0.48350 -0.46607 -0.45948 -0.43659 Alpha occ. eigenvalues -- -0.36232 -0.32442 Alpha virt. eigenvalues -- 0.07337 0.09471 0.18751 0.22031 0.23631 Alpha virt. eigenvalues -- 0.26849 0.27710 0.28222 0.31404 0.32337 Alpha virt. eigenvalues -- 0.32822 0.32985 0.36298 0.36591 0.36868 Alpha virt. eigenvalues -- 0.38872 0.41147 0.41333 0.42259 0.45864 Alpha virt. eigenvalues -- 0.47902 0.48365 0.56226 0.57576 0.64966 Alpha virt. eigenvalues -- 0.66600 0.68661 0.70561 0.84614 0.86099 Alpha virt. eigenvalues -- 0.87237 0.92483 0.93682 0.94052 0.96627 Alpha virt. eigenvalues -- 0.96725 0.99868 1.00619 1.02602 1.03195 Alpha virt. eigenvalues -- 1.05230 1.09011 1.09026 1.10976 1.13458 Alpha virt. eigenvalues -- 1.15769 1.16329 1.17332 1.20260 1.23270 Alpha virt. eigenvalues -- 1.27398 1.27413 1.27707 1.29190 1.30510 Alpha virt. eigenvalues -- 1.31567 1.34021 1.35602 1.36656 1.38070 Alpha virt. eigenvalues -- 1.39620 1.41431 1.45459 1.49115 1.52618 Alpha virt. eigenvalues -- 1.59565 1.62060 1.69683 1.73431 1.77582 Alpha virt. eigenvalues -- 1.83153 1.87395 1.91086 1.91433 1.94421 Alpha virt. eigenvalues -- 1.94517 1.99510 2.03819 2.04684 2.09438 Alpha virt. eigenvalues -- 2.14136 2.16335 2.42473 2.46504 2.52190 Alpha virt. eigenvalues -- 2.61848 3.24382 3.57052 3.76555 3.94608 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.384218 -0.082746 0.189914 -0.001264 0.576636 0.000390 2 C -0.082746 4.384351 0.189936 0.576602 -0.001265 -0.000004 3 O 0.189914 0.189936 8.630486 -0.045221 -0.045225 -0.000012 4 O -0.001264 0.576602 -0.045221 8.142146 -0.000001 0.000000 5 O 0.576636 -0.001265 -0.045225 -0.000001 8.142052 0.000014 6 C 0.000390 -0.000004 -0.000012 0.000000 0.000014 5.441425 7 C -0.000004 0.000391 -0.000012 0.000014 0.000000 0.231151 8 H 0.000054 0.000000 0.000000 0.000000 0.000001 0.387064 9 H -0.000021 0.000002 0.000000 0.000000 0.000000 0.396786 10 H 0.000000 0.000055 0.000000 0.000001 0.000000 -0.037077 11 H 0.000002 -0.000021 0.000000 0.000000 0.000000 -0.042559 12 C 0.002641 -0.021900 0.002779 -0.001949 0.000119 0.010148 13 H 0.000058 0.000660 -0.000208 0.000295 0.000000 0.000025 14 C -0.021879 0.002645 0.002772 0.000119 -0.001947 -0.103366 15 H 0.000660 0.000058 -0.000208 0.000000 0.000295 0.001771 16 C 0.001845 -0.016370 -0.001002 -0.001876 0.000004 -0.062025 17 H -0.000045 0.001458 0.000036 0.002113 0.000000 0.002133 18 C -0.016318 0.001844 -0.000999 0.000004 -0.001872 0.267003 19 H 0.001455 -0.000045 0.000036 0.000000 0.002104 -0.031438 20 C 0.140830 -0.071510 -0.106657 0.003747 -0.083319 -0.031919 21 H -0.022234 0.002091 0.001388 -0.000002 -0.000965 -0.001200 22 C -0.071518 0.140706 -0.106664 -0.083337 0.003747 -0.005440 23 H 0.002091 -0.022234 0.001388 -0.000965 -0.000002 -0.000225 7 8 9 10 11 12 1 C -0.000004 0.000054 -0.000021 0.000000 0.000002 0.002641 2 C 0.000391 0.000000 0.000002 0.000055 -0.000021 -0.021900 3 O -0.000012 0.000000 0.000000 0.000000 0.000000 0.002779 4 O 0.000014 0.000000 0.000000 0.000001 0.000000 -0.001949 5 O 0.000000 0.000001 0.000000 0.000000 0.000000 0.000119 6 C 0.231151 0.387064 0.396786 -0.037077 -0.042559 0.010148 7 C 5.441363 -0.037075 -0.042551 0.387075 0.396795 -0.103346 8 H -0.037075 0.495924 -0.026092 -0.004339 0.002063 -0.000346 9 H -0.042551 -0.026092 0.473368 0.002062 -0.005570 0.000042 10 H 0.387075 -0.004339 0.002062 0.495916 -0.026088 0.003981 11 H 0.396795 0.002063 -0.005570 -0.026088 0.473355 -0.001001 12 C -0.103346 -0.000346 0.000042 0.003981 -0.001001 5.309029 13 H 0.001770 0.000001 -0.000005 -0.000021 -0.000041 0.401369 14 C 0.010149 0.003982 -0.001003 -0.000346 0.000042 0.407290 15 H 0.000025 -0.000021 -0.000041 0.000001 -0.000005 -0.032214 16 C 0.266998 0.002999 0.003449 -0.046015 -0.051847 0.439793 17 H -0.031448 -0.000045 -0.000017 -0.000991 -0.001022 -0.037540 18 C -0.061992 -0.046024 -0.051858 0.002998 0.003449 -0.108409 19 H 0.002132 -0.000994 -0.001019 -0.000045 -0.000017 0.003349 20 C -0.005437 -0.003351 0.001583 0.001097 0.000032 -0.030405 21 H -0.000225 0.002412 0.000018 -0.000145 0.000008 0.000049 22 C -0.031981 0.001098 0.000032 -0.003357 0.001585 -0.016662 23 H -0.001205 -0.000145 0.000008 0.002417 0.000019 0.000215 13 14 15 16 17 18 1 C 0.000058 -0.021879 0.000660 0.001845 -0.000045 -0.016318 2 C 0.000660 0.002645 0.000058 -0.016370 0.001458 0.001844 3 O -0.000208 0.002772 -0.000208 -0.001002 0.000036 -0.000999 4 O 0.000295 0.000119 0.000000 -0.001876 0.002113 0.000004 5 O 0.000000 -0.001947 0.000295 0.000004 0.000000 -0.001872 6 C 0.000025 -0.103366 0.001771 -0.062025 0.002133 0.267003 7 C 0.001770 0.010149 0.000025 0.266998 -0.031448 -0.061992 8 H 0.000001 0.003982 -0.000021 0.002999 -0.000045 -0.046024 9 H -0.000005 -0.001003 -0.000041 0.003449 -0.000017 -0.051858 10 H -0.000021 -0.000346 0.000001 -0.046015 -0.000991 0.002998 11 H -0.000041 0.000042 -0.000005 -0.051847 -0.001022 0.003449 12 C 0.401369 0.407290 -0.032214 0.439793 -0.037540 -0.108409 13 H 0.395669 -0.032211 -0.001395 -0.035668 -0.001860 0.002504 14 C -0.032211 5.309067 0.401371 -0.108434 0.003350 0.439809 15 H -0.001395 0.401371 0.395692 0.002504 -0.000031 -0.035673 16 C -0.035668 -0.108434 0.002504 5.483608 0.395506 -0.041179 17 H -0.001860 0.003350 -0.000031 0.395506 0.412466 0.000054 18 C 0.002504 0.439809 -0.035673 -0.041179 0.000054 5.483285 19 H -0.000031 -0.037553 -0.001860 0.000054 0.000001 0.395531 20 C -0.000164 -0.016628 0.000985 -0.020865 0.000595 0.047498 21 H 0.000000 0.000214 -0.000006 0.000753 -0.000007 -0.009051 22 C 0.000985 -0.030413 -0.000164 0.047477 -0.011979 -0.020850 23 H -0.000006 0.000050 0.000000 -0.009072 -0.000102 0.000754 19 20 21 22 23 1 C 0.001455 0.140830 -0.022234 -0.071518 0.002091 2 C -0.000045 -0.071510 0.002091 0.140706 -0.022234 3 O 0.000036 -0.106657 0.001388 -0.106664 0.001388 4 O 0.000000 0.003747 -0.000002 -0.083337 -0.000965 5 O 0.002104 -0.083319 -0.000965 0.003747 -0.000002 6 C -0.031438 -0.031919 -0.001200 -0.005440 -0.000225 7 C 0.002132 -0.005437 -0.000225 -0.031981 -0.001205 8 H -0.000994 -0.003351 0.002412 0.001098 -0.000145 9 H -0.001019 0.001583 0.000018 0.000032 0.000008 10 H -0.000045 0.001097 -0.000145 -0.003357 0.002417 11 H -0.000017 0.000032 0.000008 0.001585 0.000019 12 C 0.003349 -0.030405 0.000049 -0.016662 0.000215 13 H -0.000031 -0.000164 0.000000 0.000985 -0.000006 14 C -0.037553 -0.016628 0.000214 -0.030413 0.000050 15 H -0.001860 0.000985 -0.000006 -0.000164 0.000000 16 C 0.000054 -0.020865 0.000753 0.047477 -0.009072 17 H 0.000001 0.000595 -0.000007 -0.011979 -0.000102 18 C 0.395531 0.047498 -0.009051 -0.020850 0.000754 19 H 0.412461 -0.011953 -0.000102 0.000593 -0.000007 20 C -0.011953 6.011276 0.388044 0.177539 -0.024390 21 H -0.000102 0.388044 0.374424 -0.024383 -0.000081 22 C 0.000593 0.177539 -0.024383 6.011605 0.388042 23 H -0.000007 -0.024390 -0.000081 0.388042 0.374431 Mulliken atomic charges: 1 1 C 0.915236 2 C 0.915295 3 O -0.712527 4 O -0.590426 5 O -0.590375 6 C -0.422644 7 C -0.422588 8 H 0.222835 9 H 0.250827 10 H 0.222822 11 H 0.250822 12 C -0.227033 13 H 0.268273 14 C -0.227079 15 H 0.268255 16 C -0.250638 17 H 0.267374 18 C -0.250510 19 H 0.267350 20 C -0.366626 21 H 0.289000 22 C -0.366662 23 H 0.289021 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.915236 2 C 0.915295 3 O -0.712527 4 O -0.590426 5 O -0.590375 6 C 0.051018 7 C 0.051055 12 C 0.041240 14 C 0.041175 16 C 0.016736 18 C 0.016840 20 C -0.077626 22 C -0.077641 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.145862 2 C -0.145577 3 O -0.531653 4 O 0.252208 5 O 0.252577 6 C -1.287538 7 C -1.287390 8 H 0.453158 9 H 0.632322 10 H 0.453149 11 H 0.632316 12 C -0.499162 13 H 0.553479 14 C -0.499154 15 H 0.553427 16 C -0.356119 17 H 0.565847 18 C -0.356092 19 H 0.565940 20 C -0.508591 21 H 0.605585 22 C -0.508427 23 H 0.605556 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.145862 2 C -0.145577 3 O -0.531653 4 O 0.252208 5 O 0.252577 6 C -0.202058 7 C -0.201925 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.054317 13 H 0.000000 14 C 0.054273 15 H 0.000000 16 C 0.209728 17 H 0.000000 18 C 0.209848 19 H 0.000000 20 C 0.096994 21 H 0.000000 22 C 0.097129 23 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1863.5252 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.3210 Y= -0.0017 Z= -2.2651 Tot= 6.7146 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.1152 YY= -85.0868 ZZ= -71.4833 XY= -0.0003 XZ= -0.4995 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5534 YY= -4.5251 ZZ= 9.0785 XY= -0.0003 XZ= -0.4995 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.1249 YYY= -0.0196 ZZZ= 0.4076 XYY= -31.8174 XXY= 0.0062 XXZ= -12.6520 XZZ= 9.4460 YZZ= 0.0007 YYZ= -2.8828 XYZ= -0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1229.6060 YYYY= -860.8988 ZZZZ= -368.3782 XXXY= 0.0198 XXXZ= -4.7141 YYYX= -0.0089 YYYZ= -0.0027 ZZZX= 24.6928 ZZZY= 0.0064 XXYY= -394.5368 XXZZ= -276.8201 YYZZ= -179.7778 XXYZ= -0.0009 YYXZ= 2.3082 ZZXY= -0.0063 N-N= 8.246934663737D+02 E-N=-3.066538568208D+03 KE= 6.044488129793D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 81.091 -0.006 119.003 -0.677 0.006 88.449 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 0.000000672 0.000047391 -0.000030163 2 6 0.000079139 0.000132150 0.000039195 3 8 0.000011339 -0.000010893 0.000010757 4 8 -0.000045109 -0.000134712 -0.000023191 5 8 -0.000003908 -0.000000083 0.000009207 6 6 -0.000000954 -0.000075659 -0.000012560 7 6 0.000014372 0.000030212 0.000031372 8 1 -0.000000813 -0.000001335 -0.000019189 9 1 -0.000008221 0.000017540 0.000005783 10 1 0.000002062 0.000001770 0.000003385 11 1 -0.000003793 -0.000008828 -0.000000194 12 6 0.000011299 0.000045307 0.000008276 13 1 0.000000357 0.000001117 -0.000001414 14 6 0.000010464 -0.000069530 0.000003517 15 1 -0.000006680 -0.000000307 0.000005054 16 6 -0.000023898 0.000005184 -0.000046823 17 1 -0.000001326 0.000002652 0.000000689 18 6 0.000024866 0.000059868 0.000013439 19 1 -0.000009079 -0.000017215 -0.000021432 20 6 -0.000039104 -0.000067930 0.000053255 21 1 -0.000004223 0.000008555 -0.000007074 22 6 -0.000011405 0.000038672 -0.000019806 23 1 0.000003942 -0.000003924 -0.000002082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134712 RMS 0.000035088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000143750 RMS 0.000009076 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01782 0.00032 0.00147 0.00311 0.00339 Eigenvalues --- 0.00405 0.00601 0.00695 0.00704 0.00762 Eigenvalues --- 0.00943 0.00969 0.01176 0.01210 0.01350 Eigenvalues --- 0.01407 0.01563 0.01760 0.01947 0.02305 Eigenvalues --- 0.02357 0.02438 0.02532 0.02659 0.02679 Eigenvalues --- 0.02983 0.03399 0.03956 0.04166 0.04311 Eigenvalues --- 0.05211 0.05301 0.06614 0.07017 0.07317 Eigenvalues --- 0.07333 0.08376 0.08382 0.09084 0.11445 Eigenvalues --- 0.12134 0.13924 0.15249 0.17708 0.20066 Eigenvalues --- 0.25718 0.26059 0.26817 0.27188 0.28140 Eigenvalues --- 0.28536 0.29400 0.29480 0.29645 0.33043 Eigenvalues --- 0.34002 0.36597 0.36997 0.40039 0.40187 Eigenvalues --- 0.47454 1.00733 1.02292 Eigenvectors required to have negative eigenvalues: R34 R38 R36 R40 R39 1 -0.31162 -0.31154 -0.20851 -0.20846 -0.16318 R35 R4 R10 R29 R32 1 -0.16318 -0.13862 -0.13859 -0.13161 -0.13160 RFO step: Lambda0=9.163899308D-09 Lambda=-1.27725897D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011432 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63458 0.00000 0.00000 -0.00008 -0.00008 2.63450 R2 2.25204 0.00000 0.00000 0.00001 0.00001 2.25205 R3 5.38139 -0.00001 0.00000 0.00006 0.00006 5.38145 R4 5.23608 0.00000 0.00000 -0.00012 -0.00012 5.23597 R5 5.45377 0.00001 0.00000 -0.00029 -0.00029 5.45348 R6 2.79828 -0.00001 0.00000 -0.00003 -0.00003 2.79825 R7 2.63446 0.00000 0.00000 0.00004 0.00004 2.63450 R8 2.25221 -0.00014 0.00000 -0.00016 -0.00016 2.25205 R9 5.38099 0.00000 0.00000 0.00045 0.00045 5.38145 R10 5.23486 0.00001 0.00000 0.00111 0.00111 5.23596 R11 5.45218 0.00001 0.00000 0.00130 0.00130 5.45348 R12 2.79813 0.00001 0.00000 0.00013 0.00013 2.79825 R13 2.94815 0.00003 0.00000 0.00016 0.00016 2.94830 R14 2.04403 0.00001 0.00000 0.00004 0.00004 2.04407 R15 2.05031 0.00000 0.00000 0.00000 0.00000 2.05031 R16 2.86806 0.00000 0.00000 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1.34204 D180 -0.93473 0.00000 0.00000 -0.00002 -0.00002 -0.93474 D181 -1.30308 0.00000 0.00000 0.00006 0.00006 -1.30303 D182 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D183 -0.41872 0.00000 0.00000 -0.00016 -0.00016 -0.41888 D184 -0.39421 0.00000 0.00000 -0.00027 -0.00027 -0.39448 D185 -2.21476 0.00000 0.00000 0.00021 0.00021 -2.21455 D186 1.76099 0.00000 0.00000 -0.00008 -0.00008 1.76091 D187 -0.51583 0.00000 0.00000 -0.00004 -0.00004 -0.51587 D188 -0.88419 0.00000 0.00000 0.00004 0.00004 -0.88415 D189 0.41900 0.00000 0.00000 -0.00013 -0.00013 0.41888 D190 0.00018 0.00000 0.00000 -0.00018 -0.00018 0.00000 D191 0.02469 0.00000 0.00000 -0.00029 -0.00029 0.02440 D192 -1.79586 0.00000 0.00000 0.00019 0.00019 -1.79567 D193 1.73660 0.00000 0.00000 -0.00008 -0.00008 1.73651 D194 -0.54022 0.00000 0.00000 -0.00004 -0.00004 -0.54026 D195 -0.90858 0.00000 0.00000 0.00003 0.00003 -0.90855 D196 0.39461 0.00000 0.00000 -0.00013 -0.00013 0.39448 D197 -0.02421 0.00000 0.00000 -0.00019 -0.00019 -0.02440 D198 0.00030 0.00000 0.00000 -0.00030 -0.00030 0.00000 D199 -1.82025 0.00000 0.00000 0.00018 0.00018 -1.82007 D200 -2.72659 0.00000 0.00000 -0.00001 -0.00001 -2.72660 D201 1.27978 0.00000 0.00000 0.00003 0.00003 1.27981 D202 0.91142 0.00000 0.00000 0.00011 0.00011 0.91152 D203 2.21461 0.00000 0.00000 -0.00006 -0.00006 2.21455 D204 1.79578 0.00000 0.00000 -0.00011 -0.00011 1.79567 D205 1.82029 0.00000 0.00000 -0.00022 -0.00022 1.82007 D206 -0.00025 0.00000 0.00000 0.00025 0.00025 0.00000 Item Value Threshold Converged? Maximum Force 0.000144 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000831 0.001800 YES RMS Displacement 0.000114 0.001200 YES Predicted change in Energy=-5.928100D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.3942 -DE/DX = 0.0 ! ! R2 R(1,5) 1.1917 -DE/DX = 0.0 ! ! R3 R(1,14) 2.8477 -DE/DX = 0.0 ! ! R4 R(1,18) 2.7708 -DE/DX = 0.0 ! ! R5 R(1,19) 2.886 -DE/DX = 0.0 ! ! R6 R(1,20) 1.4808 -DE/DX = 0.0 ! ! R7 R(2,3) 1.3941 -DE/DX = 0.0 ! ! R8 R(2,4) 1.1918 -DE/DX = -0.0001 ! ! R9 R(2,12) 2.8475 -DE/DX = 0.0 ! ! R10 R(2,16) 2.7702 -DE/DX = 0.0 ! ! R11 R(2,17) 2.8852 -DE/DX = 0.0 ! ! R12 R(2,22) 1.4807 -DE/DX = 0.0 ! ! R13 R(6,7) 1.5601 -DE/DX = 0.0 ! ! R14 R(6,8) 1.0817 -DE/DX = 0.0 ! ! R15 R(6,9) 1.085 -DE/DX = 0.0 ! ! R16 R(6,18) 1.5177 -DE/DX = 0.0 ! ! R17 R(6,20) 2.7824 -DE/DX = 0.0 ! ! R18 R(6,21) 2.7198 -DE/DX = 0.0 ! ! R19 R(7,10) 1.0817 -DE/DX = 0.0 ! ! R20 R(7,11) 1.085 -DE/DX = 0.0 ! ! R21 R(7,16) 1.5178 -DE/DX = 0.0 ! ! R22 R(7,22) 2.7819 -DE/DX = 0.0 ! ! R23 R(7,23) 2.7192 -DE/DX = 0.0 ! ! R24 R(8,20) 2.7658 -DE/DX = 0.0 ! ! R25 R(10,22) 2.7653 -DE/DX = 0.0 ! ! R26 R(12,13) 1.0722 -DE/DX = 0.0 ! ! R27 R(12,14) 1.3961 -DE/DX = 0.0 ! ! R28 R(12,16) 1.3708 -DE/DX = 0.0 ! ! R29 R(12,22) 2.7747 -DE/DX = 0.0 ! ! R30 R(14,15) 1.0722 -DE/DX = 0.0 ! ! R31 R(14,18) 1.3708 -DE/DX = 0.0 ! ! R32 R(14,20) 2.7749 -DE/DX = 0.0 ! ! R33 R(16,17) 1.074 -DE/DX = 0.0 ! ! R34 R(16,22) 2.2306 -DE/DX = 0.0 ! ! R35 R(16,23) 2.4604 -DE/DX = 0.0 ! ! R36 R(17,22) 2.613 -DE/DX = 0.0 ! ! R37 R(18,19) 1.074 -DE/DX = 0.0 ! ! R38 R(18,20) 2.2311 -DE/DX = 0.0 ! ! R39 R(18,21) 2.4608 -DE/DX = 0.0 ! ! R40 R(19,20) 2.6136 -DE/DX = 0.0 ! ! R41 R(20,21) 1.0651 -DE/DX = 0.0 ! ! R42 R(20,22) 1.3702 -DE/DX = 0.0 ! ! R43 R(22,23) 1.0651 -DE/DX = 0.0 ! ! A1 A(3,1,5) 122.5283 -DE/DX = 0.0 ! ! A2 A(3,1,14) 86.7952 -DE/DX = 0.0 ! ! A3 A(3,1,18) 111.5291 -DE/DX = 0.0 ! ! A4 A(3,1,19) 130.0499 -DE/DX = 0.0 ! ! A5 A(3,1,20) 106.1137 -DE/DX = 0.0 ! ! A6 A(5,1,14) 107.8779 -DE/DX = 0.0 ! ! A7 A(5,1,18) 103.3172 -DE/DX = 0.0 ! ! A8 A(5,1,19) 82.5621 -DE/DX = 0.0 ! ! A9 A(5,1,20) 131.3553 -DE/DX = 0.0 ! ! A10 A(14,1,19) 43.2562 -DE/DX = 0.0 ! ! A11 A(3,2,4) 122.5285 -DE/DX = 0.0 ! ! A12 A(3,2,12) 86.7963 -DE/DX = 0.0 ! ! A13 A(3,2,16) 111.5369 -DE/DX = 0.0 ! ! A14 A(3,2,17) 130.061 -DE/DX = 0.0 ! ! A15 A(3,2,22) 106.1198 -DE/DX = 0.0 ! ! A16 A(4,2,12) 107.8704 -DE/DX = 0.0 ! ! A17 A(4,2,16) 103.3031 -DE/DX = 0.0 ! ! A18 A(4,2,17) 82.5413 -DE/DX = 0.0 ! ! A19 A(4,2,22) 131.3488 -DE/DX = 0.0 ! ! A20 A(12,2,17) 43.2661 -DE/DX = 0.0 ! ! A21 A(1,3,2) 110.7108 -DE/DX = 0.0 ! ! A22 A(7,6,8) 111.0758 -DE/DX = 0.0 ! ! A23 A(7,6,9) 108.7842 -DE/DX = 0.0 ! ! A24 A(7,6,18) 112.4772 -DE/DX = 0.0 ! ! A25 A(7,6,20) 88.0411 -DE/DX = 0.0 ! ! A26 A(7,6,21) 101.5614 -DE/DX = 0.0 ! ! A27 A(8,6,9) 106.7499 -DE/DX = 0.0 ! ! A28 A(8,6,18) 110.6451 -DE/DX = 0.0 ! ! A29 A(8,6,21) 56.5665 -DE/DX = 0.0 ! ! A30 A(9,6,18) 106.8347 -DE/DX = 0.0 ! ! A31 A(9,6,20) 158.6336 -DE/DX = 0.0 ! ! A32 A(9,6,21) 149.3489 -DE/DX = 0.0 ! ! A33 A(6,7,10) 111.076 -DE/DX = 0.0 ! ! A34 A(6,7,11) 108.7804 -DE/DX = 0.0 ! ! A35 A(6,7,16) 112.4666 -DE/DX = 0.0 ! ! A36 A(6,7,22) 88.0469 -DE/DX = 0.0 ! ! A37 A(6,7,23) 101.5675 -DE/DX = 0.0 ! ! A38 A(10,7,11) 106.7554 -DE/DX = 0.0 ! ! A39 A(10,7,16) 110.6519 -DE/DX = 0.0 ! ! A40 A(10,7,23) 56.5592 -DE/DX = 0.0 ! ! A41 A(11,7,16) 106.8374 -DE/DX = 0.0 ! ! A42 A(11,7,22) 158.6293 -DE/DX = 0.0 ! ! A43 A(11,7,23) 149.3464 -DE/DX = 0.0 ! ! A44 A(2,12,13) 85.8865 -DE/DX = 0.0 ! ! A45 A(2,12,14) 99.0749 -DE/DX = 0.0 ! ! A46 A(13,12,14) 119.5023 -DE/DX = 0.0 ! ! A47 A(13,12,16) 120.0284 -DE/DX = 0.0 ! ! A48 A(13,12,22) 115.5695 -DE/DX = 0.0 ! ! A49 A(14,12,16) 118.8817 -DE/DX = 0.0 ! ! A50 A(14,12,22) 89.733 -DE/DX = 0.0 ! ! A51 A(1,14,12) 99.0649 -DE/DX = 0.0 ! ! A52 A(1,14,15) 85.8784 -DE/DX = 0.0 ! ! A53 A(12,14,15) 119.5014 -DE/DX = 0.0 ! ! A54 A(12,14,18) 118.8852 -DE/DX = 0.0 ! ! A55 A(12,14,20) 89.7319 -DE/DX = 0.0 ! ! A56 A(15,14,18) 120.0263 -DE/DX = 0.0 ! ! A57 A(15,14,20) 115.5593 -DE/DX = 0.0 ! ! A58 A(2,16,7) 125.9892 -DE/DX = 0.0 ! ! A59 A(2,16,23) 49.792 -DE/DX = 0.0 ! ! A60 A(7,16,12) 120.1349 -DE/DX = 0.0 ! ! A61 A(7,16,17) 116.6072 -DE/DX = 0.0 ! ! A62 A(12,16,17) 119.1712 -DE/DX = 0.0 ! ! A63 A(12,16,23) 123.4718 -DE/DX = 0.0 ! ! A64 A(17,16,23) 83.0133 -DE/DX = 0.0 ! ! A65 A(1,18,6) 125.9828 -DE/DX = 0.0 ! ! A66 A(1,18,21) 49.7823 -DE/DX = 0.0 ! ! A67 A(6,18,14) 120.1304 -DE/DX = 0.0 ! ! A68 A(6,18,19) 116.6192 -DE/DX = 0.0 ! ! A69 A(14,18,19) 119.1661 -DE/DX = 0.0 ! ! A70 A(14,18,21) 123.4533 -DE/DX = 0.0 ! ! A71 A(19,18,21) 83.0176 -DE/DX = 0.0 ! ! A72 A(1,20,6) 127.2526 -DE/DX = 0.0 ! ! A73 A(1,20,8) 140.1638 -DE/DX = 0.0 ! ! A74 A(1,20,21) 120.4931 -DE/DX = 0.0 ! ! A75 A(1,20,22) 108.175 -DE/DX = 0.0 ! ! A76 A(6,20,14) 53.5666 -DE/DX = 0.0 ! ! A77 A(6,20,19) 48.4066 -DE/DX = 0.0 ! ! A78 A(6,20,22) 91.9402 -DE/DX = 0.0 ! ! A79 A(8,20,14) 74.8458 -DE/DX = 0.0 ! ! A80 A(8,20,18) 49.615 -DE/DX = 0.0 ! ! A81 A(8,20,19) 55.3157 -DE/DX = 0.0 ! ! A82 A(8,20,21) 54.0558 -DE/DX = 0.0 ! ! A83 A(8,20,22) 100.0645 -DE/DX = 0.0 ! ! A84 A(14,20,19) 46.0683 -DE/DX = 0.0 ! ! A85 A(14,20,21) 118.4845 -DE/DX = 0.0 ! ! A86 A(14,20,22) 90.2588 -DE/DX = 0.0 ! ! A87 A(18,20,22) 107.6008 -DE/DX = 0.0 ! ! A88 A(19,20,21) 75.4482 -DE/DX = 0.0 ! ! A89 A(19,20,22) 131.5576 -DE/DX = 0.0 ! ! A90 A(21,20,22) 126.9477 -DE/DX = 0.0 ! ! A91 A(2,22,7) 127.254 -DE/DX = 0.0 ! ! A92 A(2,22,10) 140.1621 -DE/DX = 0.0 ! ! A93 A(2,22,20) 108.1733 -DE/DX = 0.0 ! ! A94 A(2,22,23) 120.4935 -DE/DX = 0.0 ! ! A95 A(7,22,12) 53.5756 -DE/DX = 0.0 ! ! A96 A(7,22,17) 48.4143 -DE/DX = 0.0 ! ! A97 A(7,22,20) 91.9718 -DE/DX = 0.0 ! ! A98 A(10,22,12) 74.8602 -DE/DX = 0.0 ! ! A99 A(10,22,16) 49.6289 -DE/DX = 0.0 ! ! A100 A(10,22,17) 55.3277 -DE/DX = 0.0 ! ! A101 A(10,22,20) 100.0913 -DE/DX = 0.0 ! ! A102 A(10,22,23) 54.0396 -DE/DX = 0.0 ! ! A103 A(12,22,17) 46.0765 -DE/DX = 0.0 ! ! A104 A(12,22,20) 90.2763 -DE/DX = 0.0 ! ! A105 A(12,22,23) 118.4913 -DE/DX = 0.0 ! ! A106 A(16,22,20) 107.6283 -DE/DX = 0.0 ! ! A107 A(17,22,20) 131.5914 -DE/DX = 0.0 ! ! A108 A(17,22,23) 75.453 -DE/DX = 0.0 ! ! A109 A(20,22,23) 126.9384 -DE/DX = 0.0 ! ! D1 D(5,1,3,2) 172.1418 -DE/DX = 0.0 ! ! D2 D(14,1,3,2) -78.6519 -DE/DX = 0.0 ! ! D3 D(18,1,3,2) -64.814 -DE/DX = 0.0 ! ! D4 D(19,1,3,2) -78.254 -DE/DX = 0.0 ! ! D5 D(20,1,3,2) -8.3961 -DE/DX = 0.0 ! ! D6 D(3,1,14,12) 34.3521 -DE/DX = 0.0 ! ! D7 D(3,1,14,15) -84.888 -DE/DX = 0.0 ! ! D8 D(5,1,14,12) 157.5698 -DE/DX = 0.0 ! ! D9 D(5,1,14,15) 38.3298 -DE/DX = 0.0 ! ! D10 D(19,1,14,12) -145.2034 -DE/DX = 0.0 ! ! D11 D(19,1,14,15) 95.5566 -DE/DX = 0.0 ! ! D12 D(3,1,18,6) 89.0526 -DE/DX = 0.0 ! ! D13 D(3,1,18,21) 123.7337 -DE/DX = 0.0 ! ! D14 D(5,1,18,6) -137.5229 -DE/DX = 0.0 ! ! D15 D(5,1,18,21) -102.8417 -DE/DX = 0.0 ! ! D16 D(3,1,20,6) -102.1198 -DE/DX = 0.0 ! ! D17 D(3,1,20,8) -127.8914 -DE/DX = 0.0 ! ! D18 D(3,1,20,21) 163.0565 -DE/DX = 0.0 ! ! D19 D(3,1,20,22) 5.004 -DE/DX = 0.0 ! ! D20 D(5,1,20,6) 77.276 -DE/DX = 0.0 ! ! D21 D(5,1,20,8) 51.5043 -DE/DX = 0.0 ! ! D22 D(5,1,20,21) -17.5478 -DE/DX = 0.0 ! ! D23 D(5,1,20,22) -175.6003 -DE/DX = 0.0 ! ! D24 D(4,2,3,1) -172.1439 -DE/DX = 0.0 ! ! D25 D(12,2,3,1) 78.6581 -DE/DX = 0.0 ! ! D26 D(16,2,3,1) 64.8246 -DE/DX = 0.0 ! ! D27 D(17,2,3,1) 78.2748 -DE/DX = 0.0 ! ! D28 D(22,2,3,1) 8.404 -DE/DX = 0.0 ! ! D29 D(3,2,12,13) 84.8683 -DE/DX = 0.0 ! ! D30 D(3,2,12,14) -34.3738 -DE/DX = 0.0 ! ! D31 D(4,2,12,13) -38.3489 -DE/DX = 0.0 ! ! D32 D(4,2,12,14) -157.5911 -DE/DX = 0.0 ! ! D33 D(17,2,12,13) -95.5597 -DE/DX = 0.0 ! ! D34 D(17,2,12,14) 145.1981 -DE/DX = 0.0 ! ! D35 D(3,2,16,7) -89.0856 -DE/DX = 0.0 ! ! D36 D(3,2,16,23) -123.7368 -DE/DX = 0.0 ! ! D37 D(4,2,16,7) 137.4949 -DE/DX = 0.0 ! ! D38 D(4,2,16,23) 102.8437 -DE/DX = 0.0 ! ! D39 D(3,2,22,7) 102.1418 -DE/DX = 0.0 ! ! D40 D(3,2,22,10) 127.9236 -DE/DX = 0.0 ! ! D41 D(3,2,22,20) -5.0249 -DE/DX = 0.0 ! ! D42 D(3,2,22,23) -163.0497 -DE/DX = 0.0 ! ! D43 D(4,2,22,7) -77.2429 -DE/DX = 0.0 ! ! D44 D(4,2,22,10) -51.4611 -DE/DX = 0.0 ! ! D45 D(4,2,22,20) 175.5904 -DE/DX = 0.0 ! ! D46 D(4,2,22,23) 17.5656 -DE/DX = 0.0 ! ! D47 D(8,6,7,10) -0.0029 -DE/DX = 0.0 ! ! D48 D(8,6,7,11) 117.215 -DE/DX = 0.0 ! ! D49 D(8,6,7,16) -124.6408 -DE/DX = 0.0 ! ! D50 D(8,6,7,22) -76.2318 -DE/DX = 0.0 ! ! D51 D(8,6,7,23) -58.4056 -DE/DX = 0.0 ! ! D52 D(9,6,7,10) -117.2164 -DE/DX = 0.0 ! ! D53 D(9,6,7,11) 0.0015 -DE/DX = 0.0 ! ! D54 D(9,6,7,16) 118.1458 -DE/DX = 0.0 ! ! D55 D(9,6,7,22) 166.5547 -DE/DX = 0.0 ! ! D56 D(9,6,7,23) -175.6191 -DE/DX = 0.0 ! ! D57 D(18,6,7,10) 124.6338 -DE/DX = 0.0 ! ! D58 D(18,6,7,11) -118.1483 -DE/DX = 0.0 ! ! D59 D(18,6,7,16) -0.0041 -DE/DX = 0.0 ! ! D60 D(18,6,7,22) 48.4049 -DE/DX = 0.0 ! ! D61 D(18,6,7,23) 66.231 -DE/DX = 0.0 ! ! D62 D(20,6,7,10) 76.2262 -DE/DX = 0.0 ! ! D63 D(20,6,7,11) -166.5558 -DE/DX = 0.0 ! ! D64 D(20,6,7,16) -48.4116 -DE/DX = 0.0 ! ! D65 D(20,6,7,22) -0.0026 -DE/DX = 0.0 ! ! D66 D(20,6,7,23) 17.8235 -DE/DX = 0.0 ! ! D67 D(21,6,7,10) 58.4056 -DE/DX = 0.0 ! ! D68 D(21,6,7,11) 175.6235 -DE/DX = 0.0 ! ! D69 D(21,6,7,16) -66.2322 -DE/DX = 0.0 ! ! D70 D(21,6,7,22) -17.8232 -DE/DX = 0.0 ! ! D71 D(21,6,7,23) 0.0029 -DE/DX = 0.0 ! ! D72 D(7,6,18,1) -66.1998 -DE/DX = 0.0 ! ! D73 D(7,6,18,14) 32.3825 -DE/DX = 0.0 ! ! D74 D(7,6,18,19) -170.5204 -DE/DX = 0.0 ! ! D75 D(8,6,18,1) 58.6734 -DE/DX = 0.0 ! ! D76 D(8,6,18,14) 157.2557 -DE/DX = 0.0 ! ! D77 D(8,6,18,19) -45.6471 -DE/DX = 0.0 ! ! D78 D(9,6,18,1) 174.5074 -DE/DX = 0.0 ! ! D79 D(9,6,18,14) -86.9104 -DE/DX = 0.0 ! ! D80 D(9,6,18,19) 70.1868 -DE/DX = 0.0 ! ! D81 D(7,6,20,1) 114.7049 -DE/DX = 0.0 ! ! D82 D(7,6,20,14) 88.8945 -DE/DX = 0.0 ! ! D83 D(7,6,20,19) 149.0369 -DE/DX = 0.0 ! ! D84 D(7,6,20,22) 0.0054 -DE/DX = 0.0 ! ! D85 D(9,6,20,1) -28.1316 -DE/DX = 0.0 ! ! D86 D(9,6,20,14) -53.942 -DE/DX = 0.0 ! ! D87 D(9,6,20,19) 6.2005 -DE/DX = 0.0 ! ! D88 D(9,6,20,22) -142.8311 -DE/DX = 0.0 ! ! D89 D(6,7,16,2) 66.2303 -DE/DX = 0.0 ! ! D90 D(6,7,16,12) -32.3829 -DE/DX = 0.0 ! ! D91 D(6,7,16,17) 170.5252 -DE/DX = 0.0 ! ! D92 D(10,7,16,2) -58.6405 -DE/DX = 0.0 ! ! D93 D(10,7,16,12) -157.2537 -DE/DX = 0.0 ! ! D94 D(10,7,16,17) 45.6544 -DE/DX = 0.0 ! ! D95 D(11,7,16,2) -174.486 -DE/DX = 0.0 ! ! D96 D(11,7,16,12) 86.9008 -DE/DX = 0.0 ! ! D97 D(11,7,16,17) -70.1911 -DE/DX = 0.0 ! ! D98 D(6,7,22,2) -114.7194 -DE/DX = 0.0 ! ! D99 D(6,7,22,12) -88.8826 -DE/DX = 0.0 ! ! D100 D(6,7,22,17) -149.0283 -DE/DX = 0.0 ! ! D101 D(6,7,22,20) 0.0054 -DE/DX = 0.0 ! ! D102 D(11,7,22,2) 28.1111 -DE/DX = 0.0 ! ! D103 D(11,7,22,12) 53.9479 -DE/DX = 0.0 ! ! D104 D(11,7,22,17) -6.1978 -DE/DX = 0.0 ! ! D105 D(11,7,22,20) 142.8359 -DE/DX = 0.0 ! ! D106 D(2,12,14,1) 0.0079 -DE/DX = 0.0 ! ! D107 D(2,12,14,15) 90.3888 -DE/DX = 0.0 ! ! D108 D(2,12,14,18) -75.2581 -DE/DX = 0.0 ! ! D109 D(2,12,14,20) -29.1541 -DE/DX = 0.0 ! ! D110 D(13,12,14,1) -90.3882 -DE/DX = 0.0 ! ! D111 D(13,12,14,15) -0.0073 -DE/DX = 0.0 ! ! D112 D(13,12,14,18) -165.6541 -DE/DX = 0.0 ! ! D113 D(13,12,14,20) -119.5502 -DE/DX = 0.0 ! ! D114 D(16,12,14,1) 75.2565 -DE/DX = 0.0 ! ! D115 D(16,12,14,15) 165.6374 -DE/DX = 0.0 ! ! D116 D(16,12,14,18) -0.0094 -DE/DX = 0.0 ! ! D117 D(16,12,14,20) 46.0945 -DE/DX = 0.0 ! ! D118 D(22,12,14,1) 29.1679 -DE/DX = 0.0 ! ! D119 D(22,12,14,15) 119.5488 -DE/DX = 0.0 ! ! D120 D(22,12,14,18) -46.098 -DE/DX = 0.0 ! ! D121 D(22,12,14,20) 0.0059 -DE/DX = 0.0 ! ! D122 D(13,12,16,7) -160.0077 -DE/DX = 0.0 ! ! D123 D(13,12,16,17) -3.4974 -DE/DX = 0.0 ! ! D124 D(13,12,16,23) 98.1612 -DE/DX = 0.0 ! ! D125 D(14,12,16,7) 34.4249 -DE/DX = 0.0 ! ! D126 D(14,12,16,17) -169.0649 -DE/DX = 0.0 ! ! D127 D(14,12,16,23) -67.4063 -DE/DX = 0.0 ! ! D128 D(13,12,22,7) -144.8293 -DE/DX = 0.0 ! ! D129 D(13,12,22,10) -136.6939 -DE/DX = 0.0 ! ! D130 D(13,12,22,17) -80.5863 -DE/DX = 0.0 ! ! D131 D(13,12,22,20) 122.9239 -DE/DX = 0.0 ! ! D132 D(13,12,22,23) -103.7309 -DE/DX = 0.0 ! ! D133 D(14,12,22,7) 92.2347 -DE/DX = 0.0 ! ! D134 D(14,12,22,10) 100.3702 -DE/DX = 0.0 ! ! D135 D(14,12,22,17) 156.4777 -DE/DX = 0.0 ! ! D136 D(14,12,22,20) -0.012 -DE/DX = 0.0 ! ! D137 D(14,12,22,23) 133.3332 -DE/DX = 0.0 ! ! D138 D(12,14,18,6) -34.4095 -DE/DX = 0.0 ! ! D139 D(12,14,18,19) 169.0709 -DE/DX = 0.0 ! ! D140 D(12,14,18,21) 67.4234 -DE/DX = 0.0 ! ! D141 D(15,14,18,6) 160.0207 -DE/DX = 0.0 ! ! D142 D(15,14,18,19) 3.5011 -DE/DX = 0.0 ! ! D143 D(15,14,18,21) -98.1464 -DE/DX = 0.0 ! ! D144 D(12,14,20,6) -92.2326 -DE/DX = 0.0 ! ! D145 D(12,14,20,8) -100.372 -DE/DX = 0.0 ! ! D146 D(12,14,20,19) -156.4739 -DE/DX = 0.0 ! ! D147 D(12,14,20,21) -133.3523 -DE/DX = 0.0 ! ! D148 D(12,14,20,22) -0.012 -DE/DX = 0.0 ! ! D149 D(15,14,20,6) 144.8362 -DE/DX = 0.0 ! ! D150 D(15,14,20,8) 136.6968 -DE/DX = 0.0 ! ! D151 D(15,14,20,19) 80.5949 -DE/DX = 0.0 ! ! D152 D(15,14,20,21) 103.7165 -DE/DX = 0.0 ! ! D153 D(15,14,20,22) -122.9432 -DE/DX = 0.0 ! ! D154 D(22,16,17,2) -29.439 -DE/DX = 0.0 ! ! D155 D(22,16,23,7) 115.4126 -DE/DX = 0.0 ! ! D156 D(20,18,19,1) 29.4351 -DE/DX = 0.0 ! ! D157 D(20,18,21,6) -115.39 -DE/DX = 0.0 ! ! D158 D(1,20,22,2) 0.0125 -DE/DX = 0.0 ! ! D159 D(1,20,22,7) -130.4395 -DE/DX = 0.0 ! ! D160 D(1,20,22,10) -151.5449 -DE/DX = 0.0 ! ! D161 D(1,20,22,12) -76.8776 -DE/DX = 0.0 ! ! D162 D(1,20,22,16) -100.8744 -DE/DX = 0.0 ! ! D163 D(1,20,22,17) -99.4701 -DE/DX = 0.0 ! ! D164 D(1,20,22,23) 156.2203 -DE/DX = 0.0 ! ! D165 D(6,20,22,2) 130.449 -DE/DX = 0.0 ! ! D166 D(6,20,22,7) -0.003 -DE/DX = 0.0 ! ! D167 D(6,20,22,10) -21.1084 -DE/DX = 0.0 ! ! D168 D(6,20,22,12) 53.5589 -DE/DX = 0.0 ! ! D169 D(6,20,22,16) 29.5621 -DE/DX = 0.0 ! ! D170 D(6,20,22,17) 30.9664 -DE/DX = 0.0 ! ! D171 D(6,20,22,23) -73.3433 -DE/DX = 0.0 ! ! D172 D(8,20,22,2) 151.5468 -DE/DX = 0.0 ! ! D173 D(8,20,22,7) 21.0948 -DE/DX = 0.0 ! ! D174 D(8,20,22,10) -0.0106 -DE/DX = 0.0 ! ! D175 D(8,20,22,12) 74.6567 -DE/DX = 0.0 ! ! D176 D(8,20,22,16) 50.6599 -DE/DX = 0.0 ! ! D177 D(8,20,22,17) 52.0642 -DE/DX = 0.0 ! ! D178 D(8,20,22,23) -52.2455 -DE/DX = 0.0 ! ! D179 D(14,20,22,2) 76.8961 -DE/DX = 0.0 ! ! D180 D(14,20,22,7) -53.5558 -DE/DX = 0.0 ! ! D181 D(14,20,22,10) -74.6612 -DE/DX = 0.0 ! ! D182 D(14,20,22,12) 0.0061 -DE/DX = 0.0 ! ! D183 D(14,20,22,16) -23.9907 -DE/DX = 0.0 ! ! D184 D(14,20,22,17) -22.5865 -DE/DX = 0.0 ! ! D185 D(14,20,22,23) -126.8961 -DE/DX = 0.0 ! ! D186 D(18,20,22,2) 100.8971 -DE/DX = 0.0 ! ! D187 D(18,20,22,7) -29.5549 -DE/DX = 0.0 ! ! D188 D(18,20,22,10) -50.6603 -DE/DX = 0.0 ! ! D189 D(18,20,22,12) 24.007 -DE/DX = 0.0 ! ! D190 D(18,20,22,16) 0.0102 -DE/DX = 0.0 ! ! D191 D(18,20,22,17) 1.4145 -DE/DX = 0.0 ! ! D192 D(18,20,22,23) -102.8952 -DE/DX = 0.0 ! ! D193 D(19,20,22,2) 99.4996 -DE/DX = 0.0 ! ! D194 D(19,20,22,7) -30.9524 -DE/DX = 0.0 ! ! D195 D(19,20,22,10) -52.0578 -DE/DX = 0.0 ! ! D196 D(19,20,22,12) 22.6095 -DE/DX = 0.0 ! ! D197 D(19,20,22,16) -1.3873 -DE/DX = 0.0 ! ! D198 D(19,20,22,17) 0.017 -DE/DX = 0.0 ! ! D199 D(19,20,22,23) -104.2927 -DE/DX = 0.0 ! ! D200 D(21,20,22,2) -156.2223 -DE/DX = 0.0 ! ! D201 D(21,20,22,7) 73.3258 -DE/DX = 0.0 ! ! D202 D(21,20,22,10) 52.2203 -DE/DX = 0.0 ! ! D203 D(21,20,22,12) 126.8876 -DE/DX = 0.0 ! ! D204 D(21,20,22,16) 102.8909 -DE/DX = 0.0 ! ! D205 D(21,20,22,17) 104.2951 -DE/DX = 0.0 ! ! D206 D(21,20,22,23) -0.0145 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.455907 -1.146851 -0.221757 2 6 0 1.455493 1.147029 -0.221713 3 8 0 2.002472 0.000215 0.351988 4 8 0 1.868343 2.240219 0.012629 5 8 0 1.869170 -2.239801 0.012526 6 6 0 -2.377775 -0.780041 -0.523086 7 6 0 -2.377679 0.780052 -0.523110 8 1 0 -2.340863 -1.169025 -1.531702 9 1 0 -3.307865 -1.129346 -0.087083 10 1 0 -2.340667 1.169011 -1.531753 11 1 0 -3.307736 1.129416 -0.087083 12 6 0 -0.817260 0.697810 1.433898 13 1 0 -0.273021 1.225745 2.191972 14 6 0 -0.817286 -0.698280 1.433782 15 1 0 -0.272965 -1.226348 2.191707 16 6 0 -1.253662 1.359996 0.315831 17 1 0 -1.092884 2.419097 0.238518 18 6 0 -1.253885 -1.360344 0.315707 19 1 0 -1.093183 -2.419432 0.238385 20 6 0 0.345472 -0.685106 -1.085736 21 1 0 -0.058505 -1.325301 -1.834968 22 6 0 0.345143 0.685066 -1.085541 23 1 0 -0.059003 1.325145 -1.834789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.293880 0.000000 3 O 1.394158 1.394095 0.000000 4 O 3.420129 1.191816 2.269531 0.000000 5 O 1.191728 3.420031 2.269510 4.480020 0.000000 6 C 3.862961 4.300973 4.534437 5.238175 4.522645 7 C 4.301180 3.862476 4.534277 4.521925 5.238525 8 H 4.016455 4.636000 4.876471 5.632523 4.610377 9 H 4.765707 5.281059 5.446868 6.177138 5.295727 10 H 4.636085 4.015908 4.876210 4.609595 5.632719 11 H 5.281271 4.765164 5.446668 5.294867 6.177532 12 C 3.363221 2.847499 3.099687 3.407564 4.226909 13 H 3.800591 2.969820 3.172591 3.219337 4.620495 14 C 2.847706 3.363236 3.099872 4.226944 3.407829 15 H 2.969870 3.800669 3.172796 4.620678 3.219419 16 C 3.730288 2.770168 3.528841 3.257858 4.775208 17 H 4.407286 2.885168 3.930025 2.975212 5.525411 18 C 2.770816 3.730478 3.529348 4.775376 3.258656 19 H 2.886010 4.407617 3.930735 5.525753 2.976376 20 C 1.480788 2.309849 2.298339 3.476071 2.438219 21 H 2.219851 3.317710 3.284417 4.454132 2.822317 22 C 2.309944 1.480704 2.298315 2.438158 3.476098 23 H 3.317769 2.219783 3.284374 2.822229 4.454129 6 7 8 9 10 6 C 0.000000 7 C 1.560093 0.000000 8 H 1.081655 2.194884 0.000000 9 H 1.084979 2.168217 1.738848 0.000000 10 H 2.194901 1.081674 2.338036 2.881838 0.000000 11 H 2.168168 1.084980 2.881770 2.258762 1.738925 12 C 2.906723 2.504307 3.821155 3.443108 3.367178 13 H 3.978028 3.464087 4.886373 4.466634 4.259637 14 C 2.504225 2.906840 3.367044 2.949887 3.821238 15 H 3.464032 3.978152 4.259491 3.796434 4.886439 16 C 2.558744 1.517752 3.315318 3.252524 2.152120 17 H 3.530647 2.217486 4.191151 4.195665 2.500707 18 C 1.517713 2.558871 2.151986 2.105810 3.315394 19 H 2.217570 3.530793 2.500686 2.583615 4.191244 20 C 2.782384 3.143054 2.765766 3.813336 3.294241 21 H 2.719808 3.395887 2.307715 3.694840 3.394377 22 C 3.142798 2.781926 3.294137 4.199223 2.765300 23 H 3.395449 2.719170 3.394058 4.431039 2.306989 11 12 13 14 15 11 H 0.000000 12 C 2.949939 0.000000 13 H 3.796428 1.072188 0.000000 14 C 3.443232 1.396090 2.138445 0.000000 15 H 4.466805 2.138438 2.452093 1.072190 0.000000 16 C 2.105879 1.370770 2.121223 2.382591 3.342133 17 H 2.583576 2.113701 2.431511 3.350022 4.216217 18 C 3.252606 2.382644 3.342203 1.370780 2.121211 19 H 4.195771 3.350012 4.216217 2.113636 2.431393 20 C 4.199491 3.100477 3.844120 2.774915 3.378911 21 H 4.431505 3.918440 4.771802 3.413741 4.033596 22 C 3.812859 2.774692 3.378839 3.100303 3.843945 23 H 3.694192 3.413622 4.033669 3.918265 4.771642 16 17 18 19 20 16 C 0.000000 17 H 1.074021 0.000000 18 C 2.720340 3.783656 0.000000 19 H 3.783626 4.838529 1.073998 0.000000 20 C 2.950265 3.668595 2.231128 2.613601 0.000000 21 H 3.642136 4.403385 2.460806 2.562513 1.065080 22 C 2.230594 2.613028 2.950269 3.668715 1.370172 23 H 2.460405 2.562078 3.642009 4.403344 2.183069 21 22 23 21 H 0.000000 22 C 2.183151 0.000000 23 H 2.650446 1.065086 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 1.455907 -1.146851 -0.221757 2 6 0 1.455493 1.147029 -0.221713 3 8 0 2.002472 0.000215 0.351988 4 8 0 1.868343 2.240219 0.012629 5 8 0 1.869170 -2.239801 0.012526 6 6 0 -2.377775 -0.780041 -0.523086 7 6 0 -2.377679 0.780052 -0.523110 8 1 0 -2.340863 -1.169025 -1.531702 9 1 0 -3.307865 -1.129346 -0.087083 10 1 0 -2.340667 1.169011 -1.531753 11 1 0 -3.307736 1.129416 -0.087083 12 6 0 -0.817260 0.697810 1.433898 13 1 0 -0.273021 1.225745 2.191972 14 6 0 -0.817286 -0.698280 1.433782 15 1 0 -0.272965 -1.226348 2.191707 16 6 0 -1.253662 1.359996 0.315831 17 1 0 -1.092884 2.419097 0.238518 18 6 0 -1.253885 -1.360344 0.315707 19 1 0 -1.093183 -2.419432 0.238385 20 6 0 0.345472 -0.685106 -1.085736 21 1 0 -0.058505 -1.325301 -1.834968 22 6 0 0.345143 0.685066 -1.085541 23 1 0 -0.059003 1.325145 -1.834789 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366015 0.8950470 0.6725493 1|1|UNPC-CHWS-269|FTS|RHF|3-21G|C10H10O3|NF710|14-Mar-2013|0||# opt=(c alcfc,ts) freq hf/3-21g scrf=check||Endo TS HF 3-21G op freq||0,1|C,1. 455907,-1.146851,-0.221757|C,1.455493,1.147029,-0.221713|O,2.002472,0. 000215,0.351988|O,1.868343,2.240219,0.012629|O,1.86917,-2.239801,0.012 526|C,-2.377775,-0.780041,-0.523086|C,-2.377679,0.780052,-0.52311|H,-2 .340863,-1.169025,-1.531702|H,-3.307865,-1.129346,-0.087083|H,-2.34066 7,1.169011,-1.531753|H,-3.307736,1.129416,-0.087083|C,-0.81726,0.69781 ,1.433898|H,-0.273021,1.225745,2.191972|C,-0.817286,-0.69828,1.433782| H,-0.272965,-1.226348,2.191707|C,-1.253662,1.359996,0.315831|H,-1.0928 84,2.419097,0.238518|C,-1.253885,-1.360344,0.315707|H,-1.093183,-2.419 432,0.238385|C,0.345472,-0.685106,-1.085736|H,-0.058505,-1.325301,-1.8 34968|C,0.345143,0.685066,-1.085541|H,-0.059003,1.325145,-1.834789||Ve rsion=EM64W-G09RevC.01|State=1-A|HF=-605.6103682|RMSD=4.432e-009|RMSF= 3.509e-005|Dipole=-2.486875,-0.000656,-0.8911432|Polar=0.,0.,0.,0.,0., 0.|Quadrupole=-3.3853666,-3.3642784,6.7496449,-0.0002112,-0.3713726,-0 .0004077|PG=C01 [X(C10H10O3)]||@ When cryptography is outlawed, bayl bhgynjf jvyy unir cevinpl. Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 69 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 14 16:38:29 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=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=4,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\nf710\Chem labs\COMP 3\Project\EndoHF321GNFDA_new.chk ------------------------ Endo TS HF 3-21G op freq ------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.455907,-1.146851,-0.221757 C,0,1.455493,1.147029,-0.221713 O,0,2.002472,0.000215,0.351988 O,0,1.868343,2.240219,0.012629 O,0,1.86917,-2.239801,0.012526 C,0,-2.377775,-0.780041,-0.523086 C,0,-2.377679,0.780052,-0.52311 H,0,-2.340863,-1.169025,-1.531702 H,0,-3.307865,-1.129346,-0.087083 H,0,-2.340667,1.169011,-1.531753 H,0,-3.307736,1.129416,-0.087083 C,0,-0.81726,0.69781,1.433898 H,0,-0.273021,1.225745,2.191972 C,0,-0.817286,-0.69828,1.433782 H,0,-0.272965,-1.226348,2.191707 C,0,-1.253662,1.359996,0.315831 H,0,-1.092884,2.419097,0.238518 C,0,-1.253885,-1.360344,0.315707 H,0,-1.093183,-2.419432,0.238385 C,0,0.345472,-0.685106,-1.085736 H,0,-0.058505,-1.325301,-1.834968 C,0,0.345143,0.685066,-1.085541 H,0,-0.059003,1.325145,-1.834789 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.3942 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.1917 calculate D2E/DX2 analytically ! ! R3 R(1,14) 2.8477 calculate D2E/DX2 analytically ! ! R4 R(1,18) 2.7708 calculate D2E/DX2 analytically ! ! R5 R(1,19) 2.886 calculate D2E/DX2 analytically ! ! R6 R(1,20) 1.4808 calculate D2E/DX2 analytically ! ! R7 R(2,3) 1.3941 calculate D2E/DX2 analytically ! ! R8 R(2,4) 1.1918 calculate D2E/DX2 analytically ! ! R9 R(2,12) 2.8475 calculate D2E/DX2 analytically ! ! R10 R(2,16) 2.7702 calculate D2E/DX2 analytically ! ! R11 R(2,17) 2.8852 calculate D2E/DX2 analytically ! ! R12 R(2,22) 1.4807 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.5601 calculate D2E/DX2 analytically ! ! R14 R(6,8) 1.0817 calculate D2E/DX2 analytically ! ! R15 R(6,9) 1.085 calculate D2E/DX2 analytically ! ! R16 R(6,18) 1.5177 calculate D2E/DX2 analytically ! ! R17 R(6,20) 2.7824 calculate D2E/DX2 analytically ! ! R18 R(6,21) 2.7198 calculate D2E/DX2 analytically ! ! R19 R(7,10) 1.0817 calculate D2E/DX2 analytically ! ! R20 R(7,11) 1.085 calculate D2E/DX2 analytically ! ! R21 R(7,16) 1.5178 calculate D2E/DX2 analytically ! ! R22 R(7,22) 2.7819 calculate D2E/DX2 analytically ! ! R23 R(7,23) 2.7192 calculate D2E/DX2 analytically ! ! R24 R(8,20) 2.7658 calculate D2E/DX2 analytically ! ! R25 R(10,22) 2.7653 calculate D2E/DX2 analytically ! ! R26 R(12,13) 1.0722 calculate D2E/DX2 analytically ! ! R27 R(12,14) 1.3961 calculate D2E/DX2 analytically ! ! R28 R(12,16) 1.3708 calculate D2E/DX2 analytically ! ! R29 R(12,22) 2.7747 calculate D2E/DX2 analytically ! ! R30 R(14,15) 1.0722 calculate D2E/DX2 analytically ! ! R31 R(14,18) 1.3708 calculate D2E/DX2 analytically ! ! R32 R(14,20) 2.7749 calculate D2E/DX2 analytically ! ! R33 R(16,17) 1.074 calculate D2E/DX2 analytically ! ! R34 R(16,22) 2.2306 calculate D2E/DX2 analytically ! ! R35 R(16,23) 2.4604 calculate D2E/DX2 analytically ! ! R36 R(17,22) 2.613 calculate D2E/DX2 analytically ! ! R37 R(18,19) 1.074 calculate D2E/DX2 analytically ! ! R38 R(18,20) 2.2311 calculate D2E/DX2 analytically ! ! R39 R(18,21) 2.4608 calculate D2E/DX2 analytically ! ! R40 R(19,20) 2.6136 calculate D2E/DX2 analytically ! ! R41 R(20,21) 1.0651 calculate D2E/DX2 analytically ! ! R42 R(20,22) 1.3702 calculate D2E/DX2 analytically ! ! R43 R(22,23) 1.0651 calculate D2E/DX2 analytically ! ! A1 A(3,1,5) 122.5283 calculate D2E/DX2 analytically ! ! A2 A(3,1,14) 86.7952 calculate D2E/DX2 analytically ! ! A3 A(3,1,18) 111.5291 calculate D2E/DX2 analytically ! ! A4 A(3,1,19) 130.0499 calculate D2E/DX2 analytically ! ! A5 A(3,1,20) 106.1137 calculate D2E/DX2 analytically ! ! A6 A(5,1,14) 107.8779 calculate D2E/DX2 analytically ! ! A7 A(5,1,18) 103.3172 calculate D2E/DX2 analytically ! ! A8 A(5,1,19) 82.5621 calculate D2E/DX2 analytically ! ! A9 A(5,1,20) 131.3553 calculate D2E/DX2 analytically ! ! A10 A(14,1,19) 43.2562 calculate D2E/DX2 analytically ! ! A11 A(3,2,4) 122.5285 calculate D2E/DX2 analytically ! ! A12 A(3,2,12) 86.7963 calculate D2E/DX2 analytically ! ! A13 A(3,2,16) 111.5369 calculate D2E/DX2 analytically ! ! A14 A(3,2,17) 130.061 calculate D2E/DX2 analytically ! ! A15 A(3,2,22) 106.1198 calculate D2E/DX2 analytically ! ! A16 A(4,2,12) 107.8704 calculate D2E/DX2 analytically ! ! A17 A(4,2,16) 103.3031 calculate D2E/DX2 analytically ! ! A18 A(4,2,17) 82.5413 calculate D2E/DX2 analytically ! ! A19 A(4,2,22) 131.3488 calculate D2E/DX2 analytically ! ! A20 A(12,2,17) 43.2661 calculate D2E/DX2 analytically ! ! A21 A(1,3,2) 110.7108 calculate D2E/DX2 analytically ! ! A22 A(7,6,8) 111.0758 calculate D2E/DX2 analytically ! ! A23 A(7,6,9) 108.7842 calculate D2E/DX2 analytically ! ! A24 A(7,6,18) 112.4772 calculate D2E/DX2 analytically ! ! A25 A(7,6,20) 88.0411 calculate D2E/DX2 analytically ! ! A26 A(7,6,21) 101.5614 calculate D2E/DX2 analytically ! ! A27 A(8,6,9) 106.7499 calculate D2E/DX2 analytically ! ! A28 A(8,6,18) 110.6451 calculate D2E/DX2 analytically ! ! A29 A(8,6,21) 56.5665 calculate D2E/DX2 analytically ! ! A30 A(9,6,18) 106.8347 calculate D2E/DX2 analytically ! ! A31 A(9,6,20) 158.6336 calculate D2E/DX2 analytically ! ! A32 A(9,6,21) 149.3489 calculate D2E/DX2 analytically ! ! A33 A(6,7,10) 111.076 calculate D2E/DX2 analytically ! ! A34 A(6,7,11) 108.7804 calculate D2E/DX2 analytically ! ! A35 A(6,7,16) 112.4666 calculate D2E/DX2 analytically ! ! A36 A(6,7,22) 88.0469 calculate D2E/DX2 analytically ! ! A37 A(6,7,23) 101.5675 calculate D2E/DX2 analytically ! ! A38 A(10,7,11) 106.7554 calculate D2E/DX2 analytically ! ! A39 A(10,7,16) 110.6519 calculate D2E/DX2 analytically ! ! A40 A(10,7,23) 56.5592 calculate D2E/DX2 analytically ! ! A41 A(11,7,16) 106.8374 calculate D2E/DX2 analytically ! ! A42 A(11,7,22) 158.6293 calculate D2E/DX2 analytically ! ! A43 A(11,7,23) 149.3464 calculate D2E/DX2 analytically ! ! A44 A(2,12,13) 85.8865 calculate D2E/DX2 analytically ! ! A45 A(2,12,14) 99.0749 calculate D2E/DX2 analytically ! ! A46 A(13,12,14) 119.5023 calculate D2E/DX2 analytically ! ! A47 A(13,12,16) 120.0284 calculate D2E/DX2 analytically ! ! A48 A(13,12,22) 115.5695 calculate D2E/DX2 analytically ! ! A49 A(14,12,16) 118.8817 calculate D2E/DX2 analytically ! ! A50 A(14,12,22) 89.733 calculate D2E/DX2 analytically ! ! A51 A(1,14,12) 99.0649 calculate D2E/DX2 analytically ! ! A52 A(1,14,15) 85.8784 calculate D2E/DX2 analytically ! ! A53 A(12,14,15) 119.5014 calculate D2E/DX2 analytically ! ! A54 A(12,14,18) 118.8852 calculate D2E/DX2 analytically ! ! A55 A(12,14,20) 89.7319 calculate D2E/DX2 analytically ! ! A56 A(15,14,18) 120.0263 calculate D2E/DX2 analytically ! ! A57 A(15,14,20) 115.5593 calculate D2E/DX2 analytically ! ! A58 A(2,16,7) 125.9892 calculate D2E/DX2 analytically ! ! A59 A(2,16,23) 49.792 calculate D2E/DX2 analytically ! ! A60 A(7,16,12) 120.1349 calculate D2E/DX2 analytically ! ! A61 A(7,16,17) 116.6072 calculate D2E/DX2 analytically ! ! A62 A(12,16,17) 119.1712 calculate D2E/DX2 analytically ! ! A63 A(12,16,23) 123.4718 calculate D2E/DX2 analytically ! ! A64 A(17,16,23) 83.0133 calculate D2E/DX2 analytically ! ! A65 A(1,18,6) 125.9828 calculate D2E/DX2 analytically ! ! A66 A(1,18,21) 49.7823 calculate D2E/DX2 analytically ! ! A67 A(6,18,14) 120.1304 calculate D2E/DX2 analytically ! ! A68 A(6,18,19) 116.6192 calculate D2E/DX2 analytically ! ! A69 A(14,18,19) 119.1661 calculate D2E/DX2 analytically ! ! A70 A(14,18,21) 123.4533 calculate D2E/DX2 analytically ! ! A71 A(19,18,21) 83.0176 calculate D2E/DX2 analytically ! ! A72 A(1,20,6) 127.2526 calculate D2E/DX2 analytically ! ! A73 A(1,20,8) 140.1638 calculate D2E/DX2 analytically ! ! A74 A(1,20,21) 120.4931 calculate D2E/DX2 analytically ! ! A75 A(1,20,22) 108.175 calculate D2E/DX2 analytically ! ! A76 A(6,20,14) 53.5666 calculate D2E/DX2 analytically ! ! A77 A(6,20,19) 48.4066 calculate D2E/DX2 analytically ! ! A78 A(6,20,22) 91.9402 calculate D2E/DX2 analytically ! ! A79 A(8,20,14) 74.8458 calculate D2E/DX2 analytically ! ! A80 A(8,20,18) 49.615 calculate D2E/DX2 analytically ! ! A81 A(8,20,19) 55.3157 calculate D2E/DX2 analytically ! ! A82 A(8,20,21) 54.0558 calculate D2E/DX2 analytically ! ! A83 A(8,20,22) 100.0645 calculate D2E/DX2 analytically ! ! A84 A(14,20,19) 46.0683 calculate D2E/DX2 analytically ! ! A85 A(14,20,21) 118.4845 calculate D2E/DX2 analytically ! ! A86 A(14,20,22) 90.2588 calculate D2E/DX2 analytically ! ! A87 A(18,20,22) 107.6008 calculate D2E/DX2 analytically ! ! A88 A(19,20,21) 75.4482 calculate D2E/DX2 analytically ! ! A89 A(19,20,22) 131.5576 calculate D2E/DX2 analytically ! ! A90 A(21,20,22) 126.9477 calculate D2E/DX2 analytically ! ! A91 A(2,22,7) 127.254 calculate D2E/DX2 analytically ! ! A92 A(2,22,10) 140.1621 calculate D2E/DX2 analytically ! ! A93 A(2,22,20) 108.1733 calculate D2E/DX2 analytically ! ! A94 A(2,22,23) 120.4935 calculate D2E/DX2 analytically ! ! A95 A(7,22,12) 53.5756 calculate D2E/DX2 analytically ! ! A96 A(7,22,17) 48.4143 calculate D2E/DX2 analytically ! ! A97 A(7,22,20) 91.9718 calculate D2E/DX2 analytically ! ! A98 A(10,22,12) 74.8602 calculate D2E/DX2 analytically ! ! A99 A(10,22,16) 49.6289 calculate D2E/DX2 analytically ! ! A100 A(10,22,17) 55.3277 calculate D2E/DX2 analytically ! ! A101 A(10,22,20) 100.0913 calculate D2E/DX2 analytically ! ! A102 A(10,22,23) 54.0396 calculate D2E/DX2 analytically ! ! A103 A(12,22,17) 46.0765 calculate D2E/DX2 analytically ! ! A104 A(12,22,20) 90.2763 calculate D2E/DX2 analytically ! ! A105 A(12,22,23) 118.4913 calculate D2E/DX2 analytically ! ! A106 A(16,22,20) 107.6283 calculate D2E/DX2 analytically ! ! A107 A(17,22,20) 131.5914 calculate D2E/DX2 analytically ! ! A108 A(17,22,23) 75.453 calculate D2E/DX2 analytically ! ! A109 A(20,22,23) 126.9384 calculate D2E/DX2 analytically ! ! D1 D(5,1,3,2) 172.1418 calculate D2E/DX2 analytically ! ! D2 D(14,1,3,2) -78.6519 calculate D2E/DX2 analytically ! ! D3 D(18,1,3,2) -64.814 calculate D2E/DX2 analytically ! ! D4 D(19,1,3,2) -78.254 calculate D2E/DX2 analytically ! ! D5 D(20,1,3,2) -8.3961 calculate D2E/DX2 analytically ! ! D6 D(3,1,14,12) 34.3521 calculate D2E/DX2 analytically ! ! D7 D(3,1,14,15) -84.888 calculate D2E/DX2 analytically ! ! D8 D(5,1,14,12) 157.5698 calculate D2E/DX2 analytically ! ! D9 D(5,1,14,15) 38.3298 calculate D2E/DX2 analytically ! ! D10 D(19,1,14,12) -145.2034 calculate D2E/DX2 analytically ! ! D11 D(19,1,14,15) 95.5566 calculate D2E/DX2 analytically ! ! D12 D(3,1,18,6) 89.0526 calculate D2E/DX2 analytically ! ! D13 D(3,1,18,21) 123.7337 calculate D2E/DX2 analytically ! ! D14 D(5,1,18,6) -137.5229 calculate D2E/DX2 analytically ! ! D15 D(5,1,18,21) -102.8417 calculate D2E/DX2 analytically ! ! D16 D(3,1,20,6) -102.1198 calculate D2E/DX2 analytically ! ! D17 D(3,1,20,8) -127.8914 calculate D2E/DX2 analytically ! ! D18 D(3,1,20,21) 163.0565 calculate D2E/DX2 analytically ! ! D19 D(3,1,20,22) 5.004 calculate D2E/DX2 analytically ! ! D20 D(5,1,20,6) 77.276 calculate D2E/DX2 analytically ! ! D21 D(5,1,20,8) 51.5043 calculate D2E/DX2 analytically ! ! D22 D(5,1,20,21) -17.5478 calculate D2E/DX2 analytically ! ! D23 D(5,1,20,22) -175.6003 calculate D2E/DX2 analytically ! ! D24 D(4,2,3,1) -172.1439 calculate D2E/DX2 analytically ! ! D25 D(12,2,3,1) 78.6581 calculate D2E/DX2 analytically ! ! D26 D(16,2,3,1) 64.8246 calculate D2E/DX2 analytically ! ! D27 D(17,2,3,1) 78.2748 calculate D2E/DX2 analytically ! ! D28 D(22,2,3,1) 8.404 calculate D2E/DX2 analytically ! ! D29 D(3,2,12,13) 84.8683 calculate D2E/DX2 analytically ! ! D30 D(3,2,12,14) -34.3738 calculate D2E/DX2 analytically ! ! D31 D(4,2,12,13) -38.3489 calculate D2E/DX2 analytically ! ! D32 D(4,2,12,14) -157.5911 calculate D2E/DX2 analytically ! ! D33 D(17,2,12,13) -95.5597 calculate D2E/DX2 analytically ! ! D34 D(17,2,12,14) 145.1981 calculate D2E/DX2 analytically ! ! D35 D(3,2,16,7) -89.0856 calculate D2E/DX2 analytically ! ! D36 D(3,2,16,23) -123.7368 calculate D2E/DX2 analytically ! ! D37 D(4,2,16,7) 137.4949 calculate D2E/DX2 analytically ! ! D38 D(4,2,16,23) 102.8437 calculate D2E/DX2 analytically ! ! D39 D(3,2,22,7) 102.1418 calculate D2E/DX2 analytically ! ! D40 D(3,2,22,10) 127.9236 calculate D2E/DX2 analytically ! ! D41 D(3,2,22,20) -5.0249 calculate D2E/DX2 analytically ! ! D42 D(3,2,22,23) -163.0497 calculate D2E/DX2 analytically ! ! D43 D(4,2,22,7) -77.2429 calculate D2E/DX2 analytically ! ! D44 D(4,2,22,10) -51.4611 calculate D2E/DX2 analytically ! ! D45 D(4,2,22,20) 175.5904 calculate D2E/DX2 analytically ! ! D46 D(4,2,22,23) 17.5656 calculate D2E/DX2 analytically ! ! D47 D(8,6,7,10) -0.0029 calculate D2E/DX2 analytically ! ! D48 D(8,6,7,11) 117.215 calculate D2E/DX2 analytically ! ! D49 D(8,6,7,16) -124.6408 calculate D2E/DX2 analytically ! ! D50 D(8,6,7,22) -76.2318 calculate D2E/DX2 analytically ! ! D51 D(8,6,7,23) -58.4056 calculate D2E/DX2 analytically ! ! D52 D(9,6,7,10) -117.2164 calculate D2E/DX2 analytically ! ! D53 D(9,6,7,11) 0.0015 calculate D2E/DX2 analytically ! ! D54 D(9,6,7,16) 118.1458 calculate D2E/DX2 analytically ! ! D55 D(9,6,7,22) 166.5547 calculate D2E/DX2 analytically ! ! D56 D(9,6,7,23) -175.6191 calculate D2E/DX2 analytically ! ! D57 D(18,6,7,10) 124.6338 calculate D2E/DX2 analytically ! ! D58 D(18,6,7,11) -118.1483 calculate D2E/DX2 analytically ! ! D59 D(18,6,7,16) -0.0041 calculate D2E/DX2 analytically ! ! D60 D(18,6,7,22) 48.4049 calculate D2E/DX2 analytically ! ! D61 D(18,6,7,23) 66.231 calculate D2E/DX2 analytically ! ! D62 D(20,6,7,10) 76.2262 calculate D2E/DX2 analytically ! ! D63 D(20,6,7,11) -166.5558 calculate D2E/DX2 analytically ! ! D64 D(20,6,7,16) -48.4116 calculate D2E/DX2 analytically ! ! D65 D(20,6,7,22) -0.0026 calculate D2E/DX2 analytically ! ! D66 D(20,6,7,23) 17.8235 calculate D2E/DX2 analytically ! ! D67 D(21,6,7,10) 58.4056 calculate D2E/DX2 analytically ! ! D68 D(21,6,7,11) 175.6235 calculate D2E/DX2 analytically ! ! D69 D(21,6,7,16) -66.2322 calculate D2E/DX2 analytically ! ! D70 D(21,6,7,22) -17.8232 calculate D2E/DX2 analytically ! ! D71 D(21,6,7,23) 0.0029 calculate D2E/DX2 analytically ! ! D72 D(7,6,18,1) -66.1998 calculate D2E/DX2 analytically ! ! D73 D(7,6,18,14) 32.3825 calculate D2E/DX2 analytically ! ! D74 D(7,6,18,19) -170.5204 calculate D2E/DX2 analytically ! ! D75 D(8,6,18,1) 58.6734 calculate D2E/DX2 analytically ! ! D76 D(8,6,18,14) 157.2557 calculate D2E/DX2 analytically ! ! D77 D(8,6,18,19) -45.6471 calculate D2E/DX2 analytically ! ! D78 D(9,6,18,1) 174.5074 calculate D2E/DX2 analytically ! ! D79 D(9,6,18,14) -86.9104 calculate D2E/DX2 analytically ! ! D80 D(9,6,18,19) 70.1868 calculate D2E/DX2 analytically ! ! D81 D(7,6,20,1) 114.7049 calculate D2E/DX2 analytically ! ! D82 D(7,6,20,14) 88.8945 calculate D2E/DX2 analytically ! ! D83 D(7,6,20,19) 149.0369 calculate D2E/DX2 analytically ! ! D84 D(7,6,20,22) 0.0054 calculate D2E/DX2 analytically ! ! D85 D(9,6,20,1) -28.1316 calculate D2E/DX2 analytically ! ! D86 D(9,6,20,14) -53.942 calculate D2E/DX2 analytically ! ! D87 D(9,6,20,19) 6.2005 calculate D2E/DX2 analytically ! ! D88 D(9,6,20,22) -142.8311 calculate D2E/DX2 analytically ! ! D89 D(6,7,16,2) 66.2303 calculate D2E/DX2 analytically ! ! D90 D(6,7,16,12) -32.3829 calculate D2E/DX2 analytically ! ! D91 D(6,7,16,17) 170.5252 calculate D2E/DX2 analytically ! ! D92 D(10,7,16,2) -58.6405 calculate D2E/DX2 analytically ! ! D93 D(10,7,16,12) -157.2537 calculate D2E/DX2 analytically ! ! D94 D(10,7,16,17) 45.6544 calculate D2E/DX2 analytically ! ! D95 D(11,7,16,2) -174.486 calculate D2E/DX2 analytically ! ! D96 D(11,7,16,12) 86.9008 calculate D2E/DX2 analytically ! ! D97 D(11,7,16,17) -70.1911 calculate D2E/DX2 analytically ! ! D98 D(6,7,22,2) -114.7194 calculate D2E/DX2 analytically ! ! D99 D(6,7,22,12) -88.8826 calculate D2E/DX2 analytically ! ! D100 D(6,7,22,17) -149.0283 calculate D2E/DX2 analytically ! ! D101 D(6,7,22,20) 0.0054 calculate D2E/DX2 analytically ! ! D102 D(11,7,22,2) 28.1111 calculate D2E/DX2 analytically ! ! D103 D(11,7,22,12) 53.9479 calculate D2E/DX2 analytically ! ! D104 D(11,7,22,17) -6.1978 calculate D2E/DX2 analytically ! ! D105 D(11,7,22,20) 142.8359 calculate D2E/DX2 analytically ! ! D106 D(2,12,14,1) 0.0079 calculate D2E/DX2 analytically ! ! D107 D(2,12,14,15) 90.3888 calculate D2E/DX2 analytically ! ! D108 D(2,12,14,18) -75.2581 calculate D2E/DX2 analytically ! ! D109 D(2,12,14,20) -29.1541 calculate D2E/DX2 analytically ! ! D110 D(13,12,14,1) -90.3882 calculate D2E/DX2 analytically ! ! D111 D(13,12,14,15) -0.0073 calculate D2E/DX2 analytically ! ! D112 D(13,12,14,18) -165.6541 calculate D2E/DX2 analytically ! ! D113 D(13,12,14,20) -119.5502 calculate D2E/DX2 analytically ! ! D114 D(16,12,14,1) 75.2565 calculate D2E/DX2 analytically ! ! D115 D(16,12,14,15) 165.6374 calculate D2E/DX2 analytically ! ! D116 D(16,12,14,18) -0.0094 calculate D2E/DX2 analytically ! ! D117 D(16,12,14,20) 46.0945 calculate D2E/DX2 analytically ! ! D118 D(22,12,14,1) 29.1679 calculate D2E/DX2 analytically ! ! D119 D(22,12,14,15) 119.5488 calculate D2E/DX2 analytically ! ! D120 D(22,12,14,18) -46.098 calculate D2E/DX2 analytically ! ! D121 D(22,12,14,20) 0.0059 calculate D2E/DX2 analytically ! ! D122 D(13,12,16,7) -160.0077 calculate D2E/DX2 analytically ! ! D123 D(13,12,16,17) -3.4974 calculate D2E/DX2 analytically ! ! D124 D(13,12,16,23) 98.1612 calculate D2E/DX2 analytically ! ! D125 D(14,12,16,7) 34.4249 calculate D2E/DX2 analytically ! ! D126 D(14,12,16,17) -169.0649 calculate D2E/DX2 analytically ! ! D127 D(14,12,16,23) -67.4063 calculate D2E/DX2 analytically ! ! D128 D(13,12,22,7) -144.8293 calculate D2E/DX2 analytically ! ! D129 D(13,12,22,10) -136.6939 calculate D2E/DX2 analytically ! ! D130 D(13,12,22,17) -80.5863 calculate D2E/DX2 analytically ! ! D131 D(13,12,22,20) 122.9239 calculate D2E/DX2 analytically ! ! D132 D(13,12,22,23) -103.7309 calculate D2E/DX2 analytically ! ! D133 D(14,12,22,7) 92.2347 calculate D2E/DX2 analytically ! ! D134 D(14,12,22,10) 100.3702 calculate D2E/DX2 analytically ! ! D135 D(14,12,22,17) 156.4777 calculate D2E/DX2 analytically ! ! D136 D(14,12,22,20) -0.012 calculate D2E/DX2 analytically ! ! D137 D(14,12,22,23) 133.3332 calculate D2E/DX2 analytically ! ! D138 D(12,14,18,6) -34.4095 calculate D2E/DX2 analytically ! ! D139 D(12,14,18,19) 169.0709 calculate D2E/DX2 analytically ! ! D140 D(12,14,18,21) 67.4234 calculate D2E/DX2 analytically ! ! D141 D(15,14,18,6) 160.0207 calculate D2E/DX2 analytically ! ! D142 D(15,14,18,19) 3.5011 calculate D2E/DX2 analytically ! ! D143 D(15,14,18,21) -98.1464 calculate D2E/DX2 analytically ! ! D144 D(12,14,20,6) -92.2326 calculate D2E/DX2 analytically ! ! D145 D(12,14,20,8) -100.372 calculate D2E/DX2 analytically ! ! D146 D(12,14,20,19) -156.4739 calculate D2E/DX2 analytically ! ! D147 D(12,14,20,21) -133.3523 calculate D2E/DX2 analytically ! ! D148 D(12,14,20,22) -0.012 calculate D2E/DX2 analytically ! ! D149 D(15,14,20,6) 144.8362 calculate D2E/DX2 analytically ! ! D150 D(15,14,20,8) 136.6968 calculate D2E/DX2 analytically ! ! D151 D(15,14,20,19) 80.5949 calculate D2E/DX2 analytically ! ! D152 D(15,14,20,21) 103.7165 calculate D2E/DX2 analytically ! ! D153 D(15,14,20,22) -122.9432 calculate D2E/DX2 analytically ! ! D154 D(22,16,17,2) -29.439 calculate D2E/DX2 analytically ! ! D155 D(22,16,23,7) 115.4126 calculate D2E/DX2 analytically ! ! D156 D(20,18,19,1) 29.4351 calculate D2E/DX2 analytically ! ! D157 D(20,18,21,6) -115.39 calculate D2E/DX2 analytically ! ! D158 D(1,20,22,2) 0.0125 calculate D2E/DX2 analytically ! ! D159 D(1,20,22,7) -130.4395 calculate D2E/DX2 analytically ! ! D160 D(1,20,22,10) -151.5449 calculate D2E/DX2 analytically ! ! D161 D(1,20,22,12) -76.8776 calculate D2E/DX2 analytically ! ! D162 D(1,20,22,16) -100.8744 calculate D2E/DX2 analytically ! ! D163 D(1,20,22,17) -99.4701 calculate D2E/DX2 analytically ! ! D164 D(1,20,22,23) 156.2203 calculate D2E/DX2 analytically ! ! D165 D(6,20,22,2) 130.449 calculate D2E/DX2 analytically ! ! D166 D(6,20,22,7) -0.003 calculate D2E/DX2 analytically ! ! D167 D(6,20,22,10) -21.1084 calculate D2E/DX2 analytically ! ! D168 D(6,20,22,12) 53.5589 calculate D2E/DX2 analytically ! ! D169 D(6,20,22,16) 29.5621 calculate D2E/DX2 analytically ! ! D170 D(6,20,22,17) 30.9664 calculate D2E/DX2 analytically ! ! D171 D(6,20,22,23) -73.3433 calculate D2E/DX2 analytically ! ! D172 D(8,20,22,2) 151.5468 calculate D2E/DX2 analytically ! ! D173 D(8,20,22,7) 21.0948 calculate D2E/DX2 analytically ! ! D174 D(8,20,22,10) -0.0106 calculate D2E/DX2 analytically ! ! D175 D(8,20,22,12) 74.6567 calculate D2E/DX2 analytically ! ! D176 D(8,20,22,16) 50.6599 calculate D2E/DX2 analytically ! ! D177 D(8,20,22,17) 52.0642 calculate D2E/DX2 analytically ! ! D178 D(8,20,22,23) -52.2455 calculate D2E/DX2 analytically ! ! D179 D(14,20,22,2) 76.8961 calculate D2E/DX2 analytically ! ! D180 D(14,20,22,7) -53.5558 calculate D2E/DX2 analytically ! ! D181 D(14,20,22,10) -74.6612 calculate D2E/DX2 analytically ! ! D182 D(14,20,22,12) 0.0061 calculate D2E/DX2 analytically ! ! D183 D(14,20,22,16) -23.9907 calculate D2E/DX2 analytically ! ! D184 D(14,20,22,17) -22.5865 calculate D2E/DX2 analytically ! ! D185 D(14,20,22,23) -126.8961 calculate D2E/DX2 analytically ! ! D186 D(18,20,22,2) 100.8971 calculate D2E/DX2 analytically ! ! D187 D(18,20,22,7) -29.5549 calculate D2E/DX2 analytically ! ! D188 D(18,20,22,10) -50.6603 calculate D2E/DX2 analytically ! ! D189 D(18,20,22,12) 24.007 calculate D2E/DX2 analytically ! ! D190 D(18,20,22,16) 0.0102 calculate D2E/DX2 analytically ! ! D191 D(18,20,22,17) 1.4145 calculate D2E/DX2 analytically ! ! D192 D(18,20,22,23) -102.8952 calculate D2E/DX2 analytically ! ! D193 D(19,20,22,2) 99.4996 calculate D2E/DX2 analytically ! ! D194 D(19,20,22,7) -30.9524 calculate D2E/DX2 analytically ! ! D195 D(19,20,22,10) -52.0578 calculate D2E/DX2 analytically ! ! D196 D(19,20,22,12) 22.6095 calculate D2E/DX2 analytically ! ! D197 D(19,20,22,16) -1.3873 calculate D2E/DX2 analytically ! ! D198 D(19,20,22,17) 0.017 calculate D2E/DX2 analytically ! ! D199 D(19,20,22,23) -104.2927 calculate D2E/DX2 analytically ! ! D200 D(21,20,22,2) -156.2223 calculate D2E/DX2 analytically ! ! D201 D(21,20,22,7) 73.3258 calculate D2E/DX2 analytically ! ! D202 D(21,20,22,10) 52.2203 calculate D2E/DX2 analytically ! ! D203 D(21,20,22,12) 126.8876 calculate D2E/DX2 analytically ! ! D204 D(21,20,22,16) 102.8909 calculate D2E/DX2 analytically ! ! D205 D(21,20,22,17) 104.2951 calculate D2E/DX2 analytically ! ! D206 D(21,20,22,23) -0.0145 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.455907 -1.146851 -0.221757 2 6 0 1.455493 1.147029 -0.221713 3 8 0 2.002472 0.000215 0.351988 4 8 0 1.868343 2.240219 0.012629 5 8 0 1.869170 -2.239801 0.012526 6 6 0 -2.377775 -0.780041 -0.523086 7 6 0 -2.377679 0.780052 -0.523110 8 1 0 -2.340863 -1.169025 -1.531702 9 1 0 -3.307865 -1.129346 -0.087083 10 1 0 -2.340667 1.169011 -1.531753 11 1 0 -3.307736 1.129416 -0.087083 12 6 0 -0.817260 0.697810 1.433898 13 1 0 -0.273021 1.225745 2.191972 14 6 0 -0.817286 -0.698280 1.433782 15 1 0 -0.272965 -1.226348 2.191707 16 6 0 -1.253662 1.359996 0.315831 17 1 0 -1.092884 2.419097 0.238518 18 6 0 -1.253885 -1.360344 0.315707 19 1 0 -1.093183 -2.419432 0.238385 20 6 0 0.345472 -0.685106 -1.085736 21 1 0 -0.058505 -1.325301 -1.834968 22 6 0 0.345143 0.685066 -1.085541 23 1 0 -0.059003 1.325145 -1.834789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.293880 0.000000 3 O 1.394158 1.394095 0.000000 4 O 3.420129 1.191816 2.269531 0.000000 5 O 1.191728 3.420031 2.269510 4.480020 0.000000 6 C 3.862961 4.300973 4.534437 5.238175 4.522645 7 C 4.301180 3.862476 4.534277 4.521925 5.238525 8 H 4.016455 4.636000 4.876471 5.632523 4.610377 9 H 4.765707 5.281059 5.446868 6.177138 5.295727 10 H 4.636085 4.015908 4.876210 4.609595 5.632719 11 H 5.281271 4.765164 5.446668 5.294867 6.177532 12 C 3.363221 2.847499 3.099687 3.407564 4.226909 13 H 3.800591 2.969820 3.172591 3.219337 4.620495 14 C 2.847706 3.363236 3.099872 4.226944 3.407829 15 H 2.969870 3.800669 3.172796 4.620678 3.219419 16 C 3.730288 2.770168 3.528841 3.257858 4.775208 17 H 4.407286 2.885168 3.930025 2.975212 5.525411 18 C 2.770816 3.730478 3.529348 4.775376 3.258656 19 H 2.886010 4.407617 3.930735 5.525753 2.976376 20 C 1.480788 2.309849 2.298339 3.476071 2.438219 21 H 2.219851 3.317710 3.284417 4.454132 2.822317 22 C 2.309944 1.480704 2.298315 2.438158 3.476098 23 H 3.317769 2.219783 3.284374 2.822229 4.454129 6 7 8 9 10 6 C 0.000000 7 C 1.560093 0.000000 8 H 1.081655 2.194884 0.000000 9 H 1.084979 2.168217 1.738848 0.000000 10 H 2.194901 1.081674 2.338036 2.881838 0.000000 11 H 2.168168 1.084980 2.881770 2.258762 1.738925 12 C 2.906723 2.504307 3.821155 3.443108 3.367178 13 H 3.978028 3.464087 4.886373 4.466634 4.259637 14 C 2.504225 2.906840 3.367044 2.949887 3.821238 15 H 3.464032 3.978152 4.259491 3.796434 4.886439 16 C 2.558744 1.517752 3.315318 3.252524 2.152120 17 H 3.530647 2.217486 4.191151 4.195665 2.500707 18 C 1.517713 2.558871 2.151986 2.105810 3.315394 19 H 2.217570 3.530793 2.500686 2.583615 4.191244 20 C 2.782384 3.143054 2.765766 3.813336 3.294241 21 H 2.719808 3.395887 2.307715 3.694840 3.394377 22 C 3.142798 2.781926 3.294137 4.199223 2.765300 23 H 3.395449 2.719170 3.394058 4.431039 2.306989 11 12 13 14 15 11 H 0.000000 12 C 2.949939 0.000000 13 H 3.796428 1.072188 0.000000 14 C 3.443232 1.396090 2.138445 0.000000 15 H 4.466805 2.138438 2.452093 1.072190 0.000000 16 C 2.105879 1.370770 2.121223 2.382591 3.342133 17 H 2.583576 2.113701 2.431511 3.350022 4.216217 18 C 3.252606 2.382644 3.342203 1.370780 2.121211 19 H 4.195771 3.350012 4.216217 2.113636 2.431393 20 C 4.199491 3.100477 3.844120 2.774915 3.378911 21 H 4.431505 3.918440 4.771802 3.413741 4.033596 22 C 3.812859 2.774692 3.378839 3.100303 3.843945 23 H 3.694192 3.413622 4.033669 3.918265 4.771642 16 17 18 19 20 16 C 0.000000 17 H 1.074021 0.000000 18 C 2.720340 3.783656 0.000000 19 H 3.783626 4.838529 1.073998 0.000000 20 C 2.950265 3.668595 2.231128 2.613601 0.000000 21 H 3.642136 4.403385 2.460806 2.562513 1.065080 22 C 2.230594 2.613028 2.950269 3.668715 1.370172 23 H 2.460405 2.562078 3.642009 4.403344 2.183069 21 22 23 21 H 0.000000 22 C 2.183151 0.000000 23 H 2.650446 1.065086 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 1.455907 -1.146851 -0.221757 2 6 0 1.455493 1.147029 -0.221713 3 8 0 2.002472 0.000215 0.351988 4 8 0 1.868343 2.240219 0.012629 5 8 0 1.869170 -2.239801 0.012526 6 6 0 -2.377775 -0.780041 -0.523086 7 6 0 -2.377679 0.780052 -0.523110 8 1 0 -2.340863 -1.169025 -1.531702 9 1 0 -3.307865 -1.129346 -0.087083 10 1 0 -2.340667 1.169011 -1.531753 11 1 0 -3.307736 1.129416 -0.087083 12 6 0 -0.817260 0.697810 1.433898 13 1 0 -0.273021 1.225745 2.191972 14 6 0 -0.817286 -0.698280 1.433782 15 1 0 -0.272965 -1.226348 2.191707 16 6 0 -1.253662 1.359996 0.315831 17 1 0 -1.092884 2.419097 0.238518 18 6 0 -1.253885 -1.360344 0.315707 19 1 0 -1.093183 -2.419432 0.238385 20 6 0 0.345472 -0.685106 -1.085736 21 1 0 -0.058505 -1.325301 -1.834968 22 6 0 0.345143 0.685066 -1.085541 23 1 0 -0.059003 1.325145 -1.834789 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366015 0.8950470 0.6725493 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6934663737 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\nf710\Chem labs\COMP 3\Project\EndoHF321GNFDA_new.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.610368170 A.U. after 1 cycles Convg = 0.9028D-09 -V/T = 2.0019 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=45485437. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 1.41D-13 3.33D-08 XBig12= 4.44D+01 3.52D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.41D-13 3.33D-08 XBig12= 4.18D+00 3.62D-01. 3 vectors produced by pass 2 Test12= 1.41D-13 3.33D-08 XBig12= 3.83D-01 1.82D-01. 3 vectors produced by pass 3 Test12= 1.41D-13 3.33D-08 XBig12= 1.95D-02 5.77D-02. 3 vectors produced by pass 4 Test12= 1.41D-13 3.33D-08 XBig12= 3.03D-03 1.96D-02. 3 vectors produced by pass 5 Test12= 1.41D-13 3.33D-08 XBig12= 4.74D-04 7.99D-03. 3 vectors produced by pass 6 Test12= 1.41D-13 3.33D-08 XBig12= 7.38D-05 3.57D-03. 3 vectors produced by pass 7 Test12= 1.41D-13 3.33D-08 XBig12= 4.87D-06 7.08D-04. 3 vectors produced by pass 8 Test12= 1.41D-13 3.33D-08 XBig12= 8.88D-07 3.12D-04. 3 vectors produced by pass 9 Test12= 1.41D-13 3.33D-08 XBig12= 7.36D-08 4.54D-05. 3 vectors produced by pass 10 Test12= 1.41D-13 3.33D-08 XBig12= 2.23D-09 1.10D-05. 3 vectors produced by pass 11 Test12= 1.41D-13 3.33D-08 XBig12= 9.68D-11 2.28D-06. 2 vectors produced by pass 12 Test12= 1.41D-13 3.33D-08 XBig12= 1.02D-11 4.50D-07. 1 vectors produced by pass 13 Test12= 1.41D-13 3.33D-08 XBig12= 4.16D-13 9.93D-08. 1 vectors produced by pass 14 Test12= 1.41D-13 3.33D-08 XBig12= 2.43D-14 3.59D-08. Inverted reduced A of dimension 40 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. 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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=45485920. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.32D-01 9.30D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.77D-02 5.41D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 4.19D-04 4.00D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 6.11D-06 3.54D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 5.40D-08 2.75D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.52D-10 3.31D-06. 66 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.08D-12 2.35D-07. 11 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.42D-14 1.41D-08. Inverted reduced A of dimension 473 with in-core refinement. Isotropic polarizability for W= 0.000000 94.95 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.52169 -20.46631 -20.46586 -11.35041 -11.34947 Alpha occ. eigenvalues -- -11.22472 -11.22392 -11.22312 -11.22288 -11.20313 Alpha occ. eigenvalues -- -11.20278 -11.19491 -11.19452 -1.50185 -1.43499 Alpha occ. eigenvalues -- -1.38484 -1.18288 -1.11700 -1.05029 -1.04827 Alpha occ. eigenvalues -- -0.94033 -0.88085 -0.85110 -0.83643 -0.79765 Alpha occ. eigenvalues -- -0.73422 -0.69780 -0.69369 -0.68645 -0.65461 Alpha occ. eigenvalues -- -0.65386 -0.63350 -0.61812 -0.61790 -0.60770 Alpha occ. eigenvalues -- -0.57953 -0.57133 -0.55915 -0.53480 -0.51228 Alpha occ. eigenvalues -- -0.50143 -0.48350 -0.46607 -0.45948 -0.43659 Alpha occ. eigenvalues -- -0.36232 -0.32442 Alpha virt. eigenvalues -- 0.07337 0.09471 0.18751 0.22031 0.23631 Alpha virt. eigenvalues -- 0.26849 0.27710 0.28222 0.31404 0.32337 Alpha virt. eigenvalues -- 0.32822 0.32985 0.36298 0.36591 0.36868 Alpha virt. eigenvalues -- 0.38872 0.41147 0.41333 0.42259 0.45864 Alpha virt. eigenvalues -- 0.47902 0.48365 0.56226 0.57576 0.64966 Alpha virt. eigenvalues -- 0.66600 0.68661 0.70561 0.84614 0.86099 Alpha virt. eigenvalues -- 0.87237 0.92483 0.93682 0.94052 0.96627 Alpha virt. eigenvalues -- 0.96725 0.99868 1.00619 1.02602 1.03195 Alpha virt. eigenvalues -- 1.05230 1.09011 1.09026 1.10976 1.13458 Alpha virt. eigenvalues -- 1.15769 1.16329 1.17332 1.20260 1.23270 Alpha virt. eigenvalues -- 1.27398 1.27413 1.27707 1.29190 1.30510 Alpha virt. eigenvalues -- 1.31567 1.34021 1.35602 1.36656 1.38070 Alpha virt. eigenvalues -- 1.39620 1.41431 1.45459 1.49115 1.52618 Alpha virt. eigenvalues -- 1.59565 1.62060 1.69683 1.73431 1.77582 Alpha virt. eigenvalues -- 1.83153 1.87395 1.91086 1.91433 1.94421 Alpha virt. eigenvalues -- 1.94517 1.99510 2.03819 2.04684 2.09438 Alpha virt. eigenvalues -- 2.14136 2.16335 2.42473 2.46504 2.52190 Alpha virt. eigenvalues -- 2.61848 3.24382 3.57052 3.76555 3.94608 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.384218 -0.082746 0.189914 -0.001264 0.576636 0.000390 2 C -0.082746 4.384351 0.189936 0.576602 -0.001265 -0.000004 3 O 0.189914 0.189936 8.630486 -0.045221 -0.045225 -0.000012 4 O -0.001264 0.576602 -0.045221 8.142146 -0.000001 0.000000 5 O 0.576636 -0.001265 -0.045225 -0.000001 8.142052 0.000014 6 C 0.000390 -0.000004 -0.000012 0.000000 0.000014 5.441425 7 C -0.000004 0.000391 -0.000012 0.000014 0.000000 0.231151 8 H 0.000054 0.000000 0.000000 0.000000 0.000001 0.387064 9 H -0.000021 0.000002 0.000000 0.000000 0.000000 0.396786 10 H 0.000000 0.000055 0.000000 0.000001 0.000000 -0.037077 11 H 0.000002 -0.000021 0.000000 0.000000 0.000000 -0.042559 12 C 0.002641 -0.021900 0.002779 -0.001949 0.000119 0.010148 13 H 0.000058 0.000660 -0.000208 0.000295 0.000000 0.000025 14 C -0.021879 0.002645 0.002772 0.000119 -0.001947 -0.103366 15 H 0.000660 0.000058 -0.000208 0.000000 0.000295 0.001771 16 C 0.001845 -0.016370 -0.001002 -0.001876 0.000004 -0.062025 17 H -0.000045 0.001458 0.000036 0.002113 0.000000 0.002133 18 C -0.016318 0.001844 -0.000999 0.000004 -0.001872 0.267003 19 H 0.001455 -0.000045 0.000036 0.000000 0.002104 -0.031438 20 C 0.140830 -0.071510 -0.106657 0.003747 -0.083319 -0.031919 21 H -0.022234 0.002091 0.001388 -0.000002 -0.000965 -0.001200 22 C -0.071518 0.140706 -0.106664 -0.083337 0.003747 -0.005440 23 H 0.002091 -0.022234 0.001388 -0.000965 -0.000002 -0.000225 7 8 9 10 11 12 1 C -0.000004 0.000054 -0.000021 0.000000 0.000002 0.002641 2 C 0.000391 0.000000 0.000002 0.000055 -0.000021 -0.021900 3 O -0.000012 0.000000 0.000000 0.000000 0.000000 0.002779 4 O 0.000014 0.000000 0.000000 0.000001 0.000000 -0.001949 5 O 0.000000 0.000001 0.000000 0.000000 0.000000 0.000119 6 C 0.231151 0.387064 0.396786 -0.037077 -0.042559 0.010148 7 C 5.441363 -0.037075 -0.042551 0.387075 0.396795 -0.103346 8 H -0.037075 0.495924 -0.026092 -0.004339 0.002063 -0.000346 9 H -0.042551 -0.026092 0.473368 0.002062 -0.005570 0.000042 10 H 0.387075 -0.004339 0.002062 0.495916 -0.026088 0.003981 11 H 0.396795 0.002063 -0.005570 -0.026088 0.473355 -0.001001 12 C -0.103346 -0.000346 0.000042 0.003981 -0.001001 5.309029 13 H 0.001770 0.000001 -0.000005 -0.000021 -0.000041 0.401369 14 C 0.010149 0.003982 -0.001003 -0.000346 0.000042 0.407290 15 H 0.000025 -0.000021 -0.000041 0.000001 -0.000005 -0.032214 16 C 0.266998 0.002999 0.003449 -0.046015 -0.051847 0.439793 17 H -0.031448 -0.000045 -0.000017 -0.000991 -0.001022 -0.037540 18 C -0.061992 -0.046024 -0.051858 0.002998 0.003449 -0.108409 19 H 0.002132 -0.000994 -0.001019 -0.000045 -0.000017 0.003349 20 C -0.005437 -0.003351 0.001583 0.001097 0.000032 -0.030405 21 H -0.000225 0.002412 0.000018 -0.000145 0.000008 0.000049 22 C -0.031981 0.001098 0.000032 -0.003357 0.001585 -0.016662 23 H -0.001205 -0.000145 0.000008 0.002417 0.000019 0.000215 13 14 15 16 17 18 1 C 0.000058 -0.021879 0.000660 0.001845 -0.000045 -0.016318 2 C 0.000660 0.002645 0.000058 -0.016370 0.001458 0.001844 3 O -0.000208 0.002772 -0.000208 -0.001002 0.000036 -0.000999 4 O 0.000295 0.000119 0.000000 -0.001876 0.002113 0.000004 5 O 0.000000 -0.001947 0.000295 0.000004 0.000000 -0.001872 6 C 0.000025 -0.103366 0.001771 -0.062025 0.002133 0.267003 7 C 0.001770 0.010149 0.000025 0.266998 -0.031448 -0.061992 8 H 0.000001 0.003982 -0.000021 0.002999 -0.000045 -0.046024 9 H -0.000005 -0.001003 -0.000041 0.003449 -0.000017 -0.051858 10 H -0.000021 -0.000346 0.000001 -0.046015 -0.000991 0.002998 11 H -0.000041 0.000042 -0.000005 -0.051847 -0.001022 0.003449 12 C 0.401369 0.407290 -0.032214 0.439793 -0.037540 -0.108409 13 H 0.395669 -0.032211 -0.001395 -0.035668 -0.001860 0.002504 14 C -0.032211 5.309067 0.401371 -0.108434 0.003350 0.439809 15 H -0.001395 0.401371 0.395692 0.002504 -0.000031 -0.035673 16 C -0.035668 -0.108434 0.002504 5.483608 0.395506 -0.041179 17 H -0.001860 0.003350 -0.000031 0.395506 0.412466 0.000054 18 C 0.002504 0.439809 -0.035673 -0.041179 0.000054 5.483285 19 H -0.000031 -0.037553 -0.001860 0.000054 0.000001 0.395531 20 C -0.000164 -0.016628 0.000985 -0.020865 0.000595 0.047498 21 H 0.000000 0.000214 -0.000006 0.000753 -0.000007 -0.009051 22 C 0.000985 -0.030413 -0.000164 0.047477 -0.011979 -0.020850 23 H -0.000006 0.000050 0.000000 -0.009072 -0.000102 0.000754 19 20 21 22 23 1 C 0.001455 0.140830 -0.022234 -0.071518 0.002091 2 C -0.000045 -0.071510 0.002091 0.140706 -0.022234 3 O 0.000036 -0.106657 0.001388 -0.106664 0.001388 4 O 0.000000 0.003747 -0.000002 -0.083337 -0.000965 5 O 0.002104 -0.083319 -0.000965 0.003747 -0.000002 6 C -0.031438 -0.031919 -0.001200 -0.005440 -0.000225 7 C 0.002132 -0.005437 -0.000225 -0.031981 -0.001205 8 H -0.000994 -0.003351 0.002412 0.001098 -0.000145 9 H -0.001019 0.001583 0.000018 0.000032 0.000008 10 H -0.000045 0.001097 -0.000145 -0.003357 0.002417 11 H -0.000017 0.000032 0.000008 0.001585 0.000019 12 C 0.003349 -0.030405 0.000049 -0.016662 0.000215 13 H -0.000031 -0.000164 0.000000 0.000985 -0.000006 14 C -0.037553 -0.016628 0.000214 -0.030413 0.000050 15 H -0.001860 0.000985 -0.000006 -0.000164 0.000000 16 C 0.000054 -0.020865 0.000753 0.047477 -0.009072 17 H 0.000001 0.000595 -0.000007 -0.011979 -0.000102 18 C 0.395531 0.047498 -0.009051 -0.020850 0.000754 19 H 0.412461 -0.011953 -0.000102 0.000593 -0.000007 20 C -0.011953 6.011276 0.388044 0.177539 -0.024390 21 H -0.000102 0.388044 0.374424 -0.024383 -0.000081 22 C 0.000593 0.177539 -0.024383 6.011605 0.388042 23 H -0.000007 -0.024390 -0.000081 0.388042 0.374431 Mulliken atomic charges: 1 1 C 0.915236 2 C 0.915295 3 O -0.712527 4 O -0.590426 5 O -0.590375 6 C -0.422644 7 C -0.422588 8 H 0.222835 9 H 0.250827 10 H 0.222822 11 H 0.250822 12 C -0.227033 13 H 0.268273 14 C -0.227079 15 H 0.268255 16 C -0.250638 17 H 0.267374 18 C -0.250510 19 H 0.267350 20 C -0.366626 21 H 0.289000 22 C -0.366662 23 H 0.289021 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.915236 2 C 0.915295 3 O -0.712527 4 O -0.590426 5 O -0.590375 6 C 0.051018 7 C 0.051055 12 C 0.041240 14 C 0.041175 16 C 0.016736 18 C 0.016840 20 C -0.077626 22 C -0.077641 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 1.195290 2 C 1.195132 3 O -0.864724 4 O -0.769284 5 O -0.769337 6 C 0.079733 7 C 0.079911 8 H -0.005774 9 H -0.002765 10 H -0.005785 11 H -0.002778 12 C -0.134974 13 H 0.078253 14 C -0.135166 15 H 0.078229 16 C -0.004907 17 H 0.038536 18 C -0.004538 19 H 0.038501 20 C -0.115695 21 H 0.073799 22 C -0.115431 23 H 0.073773 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.195290 2 C 1.195132 3 O -0.864724 4 O -0.769284 5 O -0.769337 6 C 0.071194 7 C 0.071348 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C -0.056720 13 H 0.000000 14 C -0.056937 15 H 0.000000 16 C 0.033630 17 H 0.000000 18 C 0.033963 19 H 0.000000 20 C -0.041896 21 H 0.000000 22 C -0.041657 23 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1863.5252 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.3210 Y= -0.0017 Z= -2.2651 Tot= 6.7146 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.1152 YY= -85.0868 ZZ= -71.4833 XY= -0.0003 XZ= -0.4995 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5534 YY= -4.5251 ZZ= 9.0785 XY= -0.0003 XZ= -0.4995 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.1249 YYY= -0.0196 ZZZ= 0.4076 XYY= -31.8174 XXY= 0.0062 XXZ= -12.6520 XZZ= 9.4460 YZZ= 0.0007 YYZ= -2.8828 XYZ= -0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1229.6060 YYYY= -860.8988 ZZZZ= -368.3782 XXXY= 0.0198 XXXZ= -4.7141 YYYX= -0.0089 YYYZ= -0.0027 ZZZX= 24.6928 ZZZY= 0.0064 XXYY= -394.5368 XXZZ= -276.8201 YYZZ= -179.7778 XXYZ= -0.0009 YYXZ= 2.3082 ZZXY= -0.0063 N-N= 8.246934663737D+02 E-N=-3.066538568217D+03 KE= 6.044488129959D+02 Exact polarizability: 93.874 -0.004 108.790 0.022 0.003 82.189 Approx polarizability: 81.091 -0.006 119.003 -0.677 0.006 88.449 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 --- -643.7340 -1.1099 -0.5943 0.0002 0.0003 0.0006 Low frequencies --- 1.3596 64.9736 142.1135 ****** 1 imaginary frequencies (negative Signs) ****** 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 -- -643.7340 64.9734 142.1135 Red. masses -- 7.6031 4.1857 7.2200 Frc consts -- 1.8563 0.0104 0.0859 IR Inten -- 36.4963 2.2394 0.6306 Raman Activ -- 83.6005 0.7497 2.3557 Depolar (P) -- 0.5924 0.7500 0.7500 Depolar (U) -- 0.7440 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 -0.02 -0.02 -0.09 0.12 -0.08 -0.03 2 6 -0.02 0.01 0.00 0.02 -0.02 0.09 -0.11 -0.08 0.03 3 8 -0.01 0.00 -0.03 0.00 -0.07 0.00 0.00 -0.03 0.00 4 8 0.02 0.00 0.00 0.03 -0.05 0.18 -0.32 -0.02 0.15 5 8 0.02 0.00 0.00 -0.03 -0.05 -0.18 0.33 -0.02 -0.15 6 6 -0.01 0.00 -0.01 0.00 -0.11 0.13 -0.02 0.13 -0.03 7 6 -0.01 0.00 -0.01 0.00 -0.11 -0.13 0.02 0.13 0.03 8 1 -0.12 0.01 -0.01 -0.09 -0.28 0.19 0.08 0.16 -0.03 9 1 0.07 -0.03 0.14 0.05 -0.04 0.28 -0.07 0.14 -0.14 10 1 -0.12 -0.01 -0.01 0.09 -0.28 -0.19 -0.08 0.16 0.03 11 1 0.07 0.03 0.14 -0.05 -0.04 -0.28 0.07 0.14 0.13 12 6 0.01 -0.09 0.04 -0.06 0.15 -0.05 0.07 0.09 -0.04 13 1 -0.21 0.00 0.14 -0.11 0.26 -0.09 0.15 0.08 -0.09 14 6 0.01 0.09 0.05 0.06 0.15 0.05 -0.07 0.09 0.04 15 1 -0.21 0.00 0.14 0.11 0.26 0.09 -0.15 0.08 0.09 16 6 0.25 -0.10 -0.27 -0.08 0.03 -0.12 0.11 0.07 -0.07 17 1 0.11 -0.06 -0.11 -0.16 0.04 -0.19 0.26 0.04 -0.15 18 6 0.25 0.10 -0.27 0.08 0.03 0.12 -0.12 0.06 0.07 19 1 0.11 0.06 -0.11 0.16 0.04 0.19 -0.26 0.04 0.15 20 6 -0.26 -0.11 0.25 -0.02 0.06 -0.03 0.02 -0.17 0.04 21 1 0.21 0.04 -0.15 -0.07 0.11 -0.04 0.02 -0.23 0.09 22 6 -0.26 0.11 0.25 0.02 0.06 0.03 -0.02 -0.17 -0.04 23 1 0.21 -0.04 -0.15 0.07 0.11 0.04 -0.02 -0.23 -0.08 4 5 6 A A A Frequencies -- 152.5618 191.7972 200.4901 Red. masses -- 6.9897 14.8785 2.2415 Frc consts -- 0.0959 0.3225 0.0531 IR Inten -- 6.0815 1.0202 0.8988 Raman Activ -- 0.7450 0.2315 0.6876 Depolar (P) -- 0.2359 0.3733 0.7500 Depolar (U) -- 0.3818 0.5437 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.01 0.01 -0.09 0.01 0.05 0.00 0.03 0.00 2 6 -0.11 0.01 0.01 -0.09 -0.01 0.05 0.00 0.03 0.00 3 8 -0.17 0.00 0.06 -0.55 0.00 0.55 0.00 0.04 0.00 4 8 -0.23 0.02 0.16 0.24 -0.07 -0.28 -0.02 0.04 -0.01 5 8 -0.22 -0.02 0.16 0.24 0.07 -0.28 0.02 0.04 0.01 6 6 0.05 0.00 0.07 0.01 0.00 0.03 -0.13 0.02 0.13 7 6 0.05 0.00 0.07 0.01 0.00 0.03 0.13 0.02 -0.13 8 1 -0.06 0.00 0.06 -0.02 0.00 0.03 -0.39 -0.14 0.18 9 1 0.10 0.00 0.17 0.02 0.00 0.06 -0.11 0.25 0.37 10 1 -0.06 0.00 0.06 -0.02 0.00 0.03 0.39 -0.14 -0.18 11 1 0.10 0.00 0.17 0.02 0.00 0.06 0.11 0.25 -0.37 12 6 0.25 0.00 -0.10 0.08 0.00 -0.02 0.01 -0.08 0.01 13 1 0.35 0.00 -0.17 0.10 -0.01 -0.04 -0.01 -0.10 0.03 14 6 0.25 0.00 -0.10 0.08 0.00 -0.02 -0.01 -0.08 -0.01 15 1 0.35 0.00 -0.17 0.10 0.01 -0.04 0.01 -0.10 -0.03 16 6 0.14 -0.01 -0.06 0.03 0.00 0.00 0.09 -0.05 -0.01 17 1 0.16 -0.01 -0.09 0.00 0.01 0.00 0.12 -0.05 0.03 18 6 0.14 0.01 -0.06 0.03 0.00 0.00 -0.09 -0.05 0.01 19 1 0.16 0.01 -0.09 0.00 -0.01 0.00 -0.12 -0.05 -0.03 20 6 0.03 0.00 -0.16 0.00 0.00 -0.04 0.00 0.01 -0.01 21 1 0.06 -0.01 -0.17 0.08 0.01 -0.10 -0.01 0.02 -0.01 22 6 0.03 0.00 -0.16 0.00 0.00 -0.04 0.00 0.01 0.01 23 1 0.06 0.01 -0.17 0.08 -0.01 -0.10 0.01 0.02 0.01 7 8 9 A A A Frequencies -- 260.6697 263.0053 405.2172 Red. masses -- 3.6182 3.9816 3.3755 Frc consts -- 0.1449 0.1623 0.3266 IR Inten -- 1.0011 4.2603 0.7844 Raman Activ -- 1.6011 4.9901 11.9999 Depolar (P) -- 0.7500 0.6498 0.4775 Depolar (U) -- 0.8571 0.7878 0.6464 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 -0.03 -0.06 0.00 -0.04 -0.03 0.00 0.05 2 6 0.04 0.05 0.03 -0.06 0.00 -0.04 -0.03 0.00 0.05 3 8 0.00 0.04 0.00 -0.06 0.00 -0.02 0.05 0.00 0.02 4 8 0.06 0.04 0.03 -0.10 0.02 -0.07 -0.03 0.02 -0.05 5 8 -0.06 0.04 -0.03 -0.10 -0.02 -0.07 -0.03 -0.02 -0.05 6 6 0.00 -0.08 -0.06 0.23 0.00 -0.09 0.03 0.01 -0.11 7 6 0.00 -0.08 0.06 0.23 0.00 -0.09 0.03 -0.01 -0.11 8 1 0.26 -0.01 -0.07 0.39 0.00 -0.08 0.22 0.01 -0.10 9 1 -0.11 -0.11 -0.33 0.15 0.02 -0.25 -0.06 -0.01 -0.30 10 1 -0.25 -0.01 0.07 0.40 0.00 -0.08 0.22 -0.01 -0.10 11 1 0.11 -0.11 0.32 0.14 -0.01 -0.26 -0.06 0.01 -0.30 12 6 0.11 -0.01 -0.08 -0.06 0.00 0.15 0.18 0.00 -0.08 13 1 0.20 -0.01 -0.14 -0.18 0.00 0.24 0.34 0.01 -0.21 14 6 -0.11 -0.01 0.08 -0.06 0.00 0.15 0.18 0.00 -0.08 15 1 -0.21 -0.01 0.15 -0.18 0.00 0.24 0.34 -0.01 -0.21 16 6 0.19 -0.09 -0.16 0.08 0.00 0.10 -0.10 0.02 0.05 17 1 0.22 -0.10 -0.23 0.10 0.00 0.12 -0.17 0.03 0.09 18 6 -0.19 -0.09 0.16 0.09 0.00 0.10 -0.10 -0.02 0.05 19 1 -0.21 -0.10 0.24 0.11 0.00 0.12 -0.17 -0.03 0.09 20 6 0.03 0.07 -0.05 -0.04 0.01 -0.02 -0.09 0.01 0.16 21 1 -0.03 0.08 -0.02 -0.08 -0.01 0.01 -0.11 0.00 0.18 22 6 -0.03 0.07 0.05 -0.04 -0.01 -0.03 -0.09 -0.01 0.16 23 1 0.02 0.08 0.02 -0.08 0.00 0.01 -0.11 0.00 0.18 10 11 12 A A A Frequencies -- 438.4554 492.1788 594.3429 Red. masses -- 9.3432 6.0675 5.5001 Frc consts -- 1.0583 0.8660 1.1447 IR Inten -- 13.0726 1.9497 1.4397 Raman Activ -- 1.2369 9.6669 2.2507 Depolar (P) -- 0.7460 0.7500 0.7500 Depolar (U) -- 0.8545 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.01 0.09 0.12 -0.07 -0.16 0.02 0.05 0.03 2 6 0.08 0.02 0.09 -0.12 -0.07 0.16 -0.02 0.05 -0.03 3 8 0.21 0.00 0.24 0.00 -0.06 0.00 0.00 0.06 0.00 4 8 -0.25 0.22 -0.25 -0.03 -0.04 -0.14 0.08 0.00 0.06 5 8 -0.25 -0.22 -0.25 0.03 -0.04 0.14 -0.08 0.00 -0.06 6 6 -0.05 0.00 0.06 0.03 0.07 0.02 0.16 0.20 0.10 7 6 -0.05 0.00 0.06 -0.03 0.07 -0.02 -0.16 0.20 -0.10 8 1 -0.20 0.00 0.06 0.05 0.06 0.03 0.20 0.15 0.13 9 1 0.02 0.00 0.21 0.03 0.07 0.01 0.18 0.13 0.08 10 1 -0.20 0.00 0.06 -0.05 0.06 -0.03 -0.20 0.15 -0.13 11 1 0.02 0.00 0.21 -0.03 0.07 -0.01 -0.18 0.13 -0.08 12 6 -0.06 0.00 -0.02 -0.07 0.01 0.00 -0.06 -0.18 -0.18 13 1 -0.09 -0.01 0.01 -0.15 0.06 0.02 0.00 -0.04 -0.31 14 6 -0.06 0.00 -0.02 0.07 0.01 0.00 0.06 -0.18 0.18 15 1 -0.09 0.01 0.01 0.15 0.06 -0.02 0.00 -0.04 0.31 16 6 0.04 0.00 -0.07 0.00 0.01 -0.05 -0.11 -0.06 -0.12 17 1 0.12 -0.02 -0.12 0.00 0.02 0.00 0.08 -0.08 0.07 18 6 0.04 0.00 -0.07 0.00 0.01 0.05 0.11 -0.06 0.12 19 1 0.12 0.02 -0.12 0.00 0.02 0.00 -0.08 -0.08 -0.07 20 6 0.18 0.03 0.09 0.22 0.04 -0.30 0.05 -0.06 0.05 21 1 0.27 -0.01 0.07 0.19 0.20 -0.41 0.09 -0.16 0.11 22 6 0.18 -0.03 0.09 -0.22 0.04 0.30 -0.05 -0.06 -0.05 23 1 0.27 0.01 0.07 -0.19 0.20 0.41 -0.09 -0.16 -0.11 13 14 15 A A A Frequencies -- 618.4564 636.1897 649.6234 Red. masses -- 2.7261 5.6511 4.4142 Frc consts -- 0.6143 1.3476 1.0975 IR Inten -- 0.1361 0.0796 5.3518 Raman Activ -- 3.7691 13.8066 2.0734 Depolar (P) -- 0.7500 0.2678 0.7500 Depolar (U) -- 0.8571 0.4225 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.04 -0.04 0.05 0.04 0.15 0.09 0.04 2 6 0.02 -0.03 0.04 -0.04 -0.05 0.04 -0.15 0.09 -0.04 3 8 0.00 -0.04 0.00 0.03 0.00 -0.01 0.00 0.10 0.00 4 8 -0.04 0.01 -0.04 0.00 -0.07 -0.01 0.13 -0.04 0.08 5 8 0.04 0.01 0.04 0.00 0.07 -0.01 -0.13 -0.04 -0.08 6 6 0.04 -0.01 0.02 0.16 -0.06 0.12 -0.04 -0.05 -0.02 7 6 -0.04 -0.01 -0.02 0.16 0.06 0.12 0.04 -0.05 0.02 8 1 -0.14 -0.05 0.02 -0.09 0.02 0.08 -0.19 -0.07 -0.02 9 1 0.13 -0.02 0.21 0.15 0.11 0.22 0.02 -0.02 0.14 10 1 0.14 -0.05 -0.02 -0.09 -0.02 0.08 0.19 -0.07 0.02 11 1 -0.13 -0.02 -0.21 0.15 -0.11 0.22 -0.02 -0.02 -0.14 12 6 0.20 -0.02 -0.10 -0.12 0.03 -0.20 0.12 0.06 0.02 13 1 0.48 -0.07 -0.27 -0.04 -0.20 -0.09 0.25 -0.02 -0.02 14 6 -0.20 -0.02 0.10 -0.12 -0.03 -0.20 -0.12 0.06 -0.02 15 1 -0.48 -0.07 0.27 -0.04 0.20 -0.09 -0.25 -0.01 0.02 16 6 -0.10 0.03 0.06 0.03 0.29 -0.02 -0.01 0.04 0.08 17 1 -0.03 0.02 0.02 0.17 0.27 -0.05 -0.02 0.03 -0.03 18 6 0.10 0.03 -0.06 0.03 -0.29 -0.02 0.01 0.04 -0.08 19 1 0.03 0.02 -0.02 0.17 -0.27 -0.05 0.02 0.03 0.03 20 6 -0.05 0.04 -0.03 -0.06 0.02 0.06 0.19 -0.12 -0.01 21 1 -0.05 0.14 -0.11 -0.14 -0.01 0.14 0.38 -0.28 0.03 22 6 0.05 0.04 0.03 -0.06 -0.02 0.06 -0.19 -0.12 0.01 23 1 0.05 0.14 0.11 -0.14 0.01 0.14 -0.38 -0.28 -0.03 16 17 18 A A A Frequencies -- 684.5728 799.7850 816.0648 Red. masses -- 10.3703 8.4718 3.2271 Frc consts -- 2.8634 3.1928 1.2662 IR Inten -- 2.7287 15.1060 59.4561 Raman Activ -- 11.0752 0.5323 2.4685 Depolar (P) -- 0.1367 0.7500 0.3547 Depolar (U) -- 0.2405 0.8571 0.5237 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.35 -0.07 -0.17 0.04 -0.26 -0.18 -0.04 0.20 2 6 0.04 0.35 -0.07 0.17 0.04 0.26 -0.18 0.04 0.20 3 8 -0.23 0.00 -0.11 0.00 0.03 0.00 0.05 0.00 -0.13 4 8 0.10 0.39 0.07 0.08 0.22 0.01 0.05 0.01 -0.05 5 8 0.10 -0.39 0.07 -0.08 0.22 -0.01 0.05 -0.01 -0.05 6 6 0.04 -0.02 0.03 0.00 0.00 -0.02 0.02 0.03 0.01 7 6 0.04 0.02 0.03 -0.01 0.00 0.02 0.02 -0.03 0.01 8 1 0.01 0.02 0.01 -0.05 0.02 -0.02 -0.02 0.01 0.02 9 1 0.01 0.02 0.00 0.03 0.00 0.03 0.03 0.03 0.04 10 1 0.01 -0.02 0.01 0.05 0.02 0.02 -0.02 -0.01 0.02 11 1 0.01 -0.02 0.00 -0.03 0.00 -0.03 0.03 -0.03 0.04 12 6 -0.02 0.00 -0.06 -0.01 0.03 0.02 0.04 -0.01 -0.01 13 1 -0.05 -0.07 0.01 -0.03 0.03 0.03 -0.22 0.04 0.14 14 6 -0.02 0.00 -0.06 0.01 0.03 -0.02 0.04 0.01 -0.01 15 1 -0.05 0.07 0.01 0.03 0.03 -0.04 -0.22 -0.04 0.14 16 6 -0.02 0.11 0.01 -0.02 0.00 0.02 -0.01 0.00 0.00 17 1 -0.11 0.14 0.11 0.07 -0.02 -0.09 -0.22 0.05 0.12 18 6 -0.02 -0.11 0.01 0.02 0.00 -0.02 -0.01 0.00 0.00 19 1 -0.11 -0.14 0.11 -0.07 -0.02 0.09 -0.22 -0.05 0.12 20 6 0.00 -0.05 0.05 -0.13 -0.36 -0.14 0.04 -0.01 -0.05 21 1 -0.21 0.22 -0.07 -0.04 -0.31 -0.24 0.42 0.03 -0.29 22 6 0.00 0.05 0.05 0.13 -0.36 0.14 0.04 0.01 -0.04 23 1 -0.21 -0.22 -0.07 0.03 -0.31 0.24 0.42 -0.03 -0.29 19 20 21 A A A Frequencies -- 832.0734 844.5834 862.1771 Red. masses -- 1.4312 7.7672 3.5141 Frc consts -- 0.5838 3.2644 1.5391 IR Inten -- 20.7063 0.2416 2.7375 Raman Activ -- 8.0272 13.4843 19.8378 Depolar (P) -- 0.2252 0.7500 0.0035 Depolar (U) -- 0.3676 0.8571 0.0070 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 0.06 0.34 0.04 -0.32 0.00 0.00 0.00 2 6 -0.06 0.02 0.06 -0.34 0.04 0.32 0.00 0.00 -0.01 3 8 0.00 0.00 -0.05 0.00 0.01 0.00 -0.01 0.00 0.00 4 8 0.03 0.01 -0.01 0.08 -0.04 -0.09 0.00 0.00 0.00 5 8 0.03 -0.01 -0.01 -0.08 -0.04 0.09 0.00 0.00 0.00 6 6 0.00 -0.02 -0.01 -0.03 0.00 0.00 0.15 0.20 0.10 7 6 0.00 0.02 -0.01 0.03 0.00 0.00 0.15 -0.20 0.10 8 1 0.00 -0.04 0.00 0.04 0.02 -0.01 0.02 0.16 0.11 9 1 0.00 0.00 0.01 -0.07 0.01 -0.08 0.18 0.21 0.16 10 1 0.00 0.04 0.00 -0.04 0.02 0.01 0.02 -0.16 0.11 11 1 0.00 0.00 0.01 0.07 0.01 0.08 0.18 -0.21 0.16 12 6 -0.05 0.02 0.03 0.00 -0.02 -0.02 -0.04 0.00 -0.07 13 1 0.35 -0.02 -0.22 -0.04 0.00 0.00 -0.08 0.09 -0.11 14 6 -0.05 -0.02 0.03 0.00 -0.02 0.02 -0.04 0.00 -0.07 15 1 0.35 0.02 -0.22 0.04 0.00 0.00 -0.08 -0.09 -0.11 16 6 0.01 -0.05 -0.01 0.01 -0.01 -0.01 -0.08 -0.16 -0.06 17 1 0.41 -0.13 -0.29 0.00 -0.01 -0.01 -0.31 -0.14 -0.13 18 6 0.01 0.05 -0.01 -0.01 -0.01 0.01 -0.08 0.16 -0.06 19 1 0.41 0.13 -0.29 0.00 -0.01 0.01 -0.31 0.14 -0.13 20 6 0.02 0.03 0.01 -0.15 0.02 0.19 0.00 0.02 0.01 21 1 -0.16 0.01 0.12 -0.33 0.05 0.27 -0.23 -0.03 0.18 22 6 0.02 -0.03 0.01 0.15 0.02 -0.19 0.00 -0.02 0.01 23 1 -0.16 -0.01 0.12 0.33 0.05 -0.27 -0.23 0.03 0.18 22 23 24 A A A Frequencies -- 886.8766 932.1770 952.8728 Red. masses -- 1.2236 7.8956 1.7344 Frc consts -- 0.5670 4.0424 0.9279 IR Inten -- 24.0435 1.4335 7.0908 Raman Activ -- 5.7626 5.1593 3.1491 Depolar (P) -- 0.6555 0.6498 0.7500 Depolar (U) -- 0.7919 0.7878 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 -0.01 -0.07 0.09 0.01 0.00 -0.01 2 6 0.01 0.00 -0.01 -0.01 0.07 0.09 -0.01 0.00 0.01 3 8 0.00 0.00 0.00 0.31 0.00 0.26 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.07 0.09 0.03 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.07 -0.09 0.03 0.00 0.00 0.00 6 6 -0.02 0.03 0.08 0.01 0.00 0.01 0.13 0.00 0.04 7 6 -0.02 -0.03 0.08 0.01 0.00 0.01 -0.13 0.00 -0.04 8 1 0.35 0.33 -0.02 0.09 0.07 -0.01 -0.02 -0.08 0.06 9 1 -0.10 -0.24 -0.31 -0.02 -0.04 -0.09 0.21 -0.04 0.18 10 1 0.35 -0.33 -0.02 0.09 -0.07 -0.01 0.02 -0.08 -0.06 11 1 -0.10 0.24 -0.31 -0.02 0.04 -0.09 -0.21 -0.04 -0.18 12 6 -0.03 -0.01 -0.01 0.00 0.00 0.00 -0.02 0.03 0.11 13 1 0.11 -0.06 -0.07 0.01 -0.01 0.00 0.19 -0.10 0.05 14 6 -0.03 0.01 -0.01 0.00 0.00 0.00 0.02 0.03 -0.11 15 1 0.11 0.06 -0.07 0.01 0.01 0.00 -0.19 -0.10 -0.05 16 6 -0.01 0.01 -0.01 0.01 0.00 0.00 0.03 -0.02 0.02 17 1 0.04 0.00 -0.08 0.05 -0.01 -0.03 0.48 -0.11 -0.29 18 6 -0.01 -0.01 -0.01 0.01 0.00 0.00 -0.03 -0.02 -0.02 19 1 0.04 0.00 -0.08 0.05 0.01 -0.03 -0.48 -0.11 0.29 20 6 0.00 -0.01 0.00 -0.29 -0.02 -0.28 -0.01 0.02 0.01 21 1 0.21 0.03 -0.15 -0.38 -0.18 -0.13 -0.03 0.02 0.02 22 6 0.00 0.01 0.00 -0.29 0.02 -0.28 0.01 0.02 -0.01 23 1 0.21 -0.03 -0.15 -0.39 0.18 -0.12 0.02 0.02 -0.02 25 26 27 A A A Frequencies -- 960.9388 962.0259 1013.9960 Red. masses -- 2.3671 1.2660 7.5619 Frc consts -- 1.2879 0.6903 4.5809 IR Inten -- 0.6088 69.5247 95.6805 Raman Activ -- 3.0765 10.5341 0.2209 Depolar (P) -- 0.7498 0.4149 0.7500 Depolar (U) -- 0.8570 0.5864 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.02 0.02 0.00 -0.03 0.01 -0.12 0.03 2 6 -0.01 0.00 -0.02 0.02 0.00 -0.03 -0.01 -0.12 -0.03 3 8 0.00 0.01 0.00 0.01 0.00 0.02 0.00 0.55 0.00 4 8 0.00 -0.01 0.00 -0.01 0.00 0.01 0.00 -0.17 0.03 5 8 0.00 -0.01 0.00 -0.01 0.00 0.01 0.00 -0.17 -0.03 6 6 -0.08 0.05 -0.09 0.05 0.00 -0.01 0.00 -0.01 0.01 7 6 0.08 0.05 0.09 0.05 0.00 -0.01 0.00 -0.01 -0.01 8 1 -0.27 0.20 -0.16 -0.09 -0.17 0.05 0.06 -0.02 0.01 9 1 -0.07 0.18 0.01 0.03 0.20 0.12 -0.01 -0.04 -0.04 10 1 0.27 0.21 0.16 -0.09 0.17 0.05 -0.06 -0.02 -0.02 11 1 0.07 0.17 0.00 0.03 -0.21 0.12 0.01 -0.04 0.04 12 6 -0.04 0.07 0.01 -0.04 -0.01 0.03 -0.02 -0.01 -0.01 13 1 0.13 0.20 -0.21 0.32 -0.06 -0.19 -0.02 -0.02 -0.01 14 6 0.04 0.07 -0.01 -0.04 0.01 0.03 0.02 -0.01 0.01 15 1 -0.12 0.20 0.20 0.32 0.06 -0.19 0.02 -0.02 0.01 16 6 -0.11 -0.16 0.00 -0.05 0.00 0.01 0.01 0.03 0.00 17 1 0.09 -0.22 -0.31 -0.04 0.00 0.02 0.05 0.03 0.03 18 6 0.10 -0.16 0.01 -0.05 0.00 0.01 -0.01 0.03 0.00 19 1 -0.09 -0.22 0.31 -0.04 0.00 0.01 -0.05 0.03 -0.03 20 6 -0.02 0.01 0.00 -0.03 -0.02 0.00 -0.15 -0.04 -0.12 21 1 0.05 0.06 -0.08 0.37 0.08 -0.32 -0.26 0.27 -0.34 22 6 0.02 0.01 0.00 -0.04 0.02 0.00 0.15 -0.05 0.12 23 1 -0.03 0.06 0.07 0.37 -0.08 -0.32 0.26 0.27 0.34 28 29 30 A A A Frequencies -- 1072.6399 1073.5208 1105.5646 Red. masses -- 2.8687 1.5562 2.1438 Frc consts -- 1.9446 1.0566 1.5438 IR Inten -- 9.6555 16.0321 30.9418 Raman Activ -- 8.8480 8.9848 0.0222 Depolar (P) -- 0.2969 0.7500 0.7464 Depolar (U) -- 0.4578 0.8571 0.8548 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.05 0.03 0.04 0.04 0.03 0.04 2 6 0.01 0.00 -0.01 -0.05 0.03 -0.04 -0.04 0.03 -0.04 3 8 0.00 0.00 0.01 0.00 -0.06 0.00 0.00 -0.03 0.00 4 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 6 6 -0.04 0.18 -0.05 -0.05 -0.03 0.02 0.06 0.04 0.07 7 6 -0.04 -0.18 -0.05 0.05 -0.03 -0.02 -0.06 0.04 -0.07 8 1 -0.19 0.24 -0.08 0.15 -0.03 0.03 0.10 0.06 0.07 9 1 -0.05 0.25 -0.03 -0.10 -0.06 -0.12 0.01 0.06 -0.03 10 1 -0.19 -0.24 -0.08 -0.15 -0.03 -0.03 -0.10 0.06 -0.07 11 1 -0.05 -0.25 -0.03 0.10 -0.06 0.12 -0.01 0.06 0.03 12 6 0.05 0.12 0.10 -0.05 -0.03 -0.03 0.13 0.05 0.04 13 1 0.04 0.13 0.13 0.07 -0.03 -0.12 -0.33 0.11 0.32 14 6 0.05 -0.12 0.10 0.05 -0.03 0.03 -0.13 0.05 -0.04 15 1 0.04 -0.13 0.13 -0.07 -0.03 0.12 0.32 0.11 -0.32 16 6 0.01 0.14 -0.02 -0.01 0.06 0.02 0.01 -0.11 0.00 17 1 0.04 0.11 -0.44 0.28 0.01 -0.09 -0.21 -0.07 0.07 18 6 0.01 -0.14 -0.02 0.01 0.06 -0.02 -0.01 -0.11 0.00 19 1 0.04 -0.11 -0.44 -0.28 0.01 0.09 0.21 -0.07 -0.08 20 6 -0.01 0.01 0.01 -0.07 -0.01 0.01 -0.07 -0.02 0.00 21 1 0.01 0.08 -0.07 0.38 0.15 -0.39 0.22 0.14 -0.30 22 6 -0.01 -0.01 0.01 0.07 -0.01 -0.01 0.07 -0.02 0.00 23 1 0.02 -0.09 -0.07 -0.38 0.15 0.39 -0.22 0.14 0.30 31 32 33 A A A Frequencies -- 1119.9415 1148.3914 1164.4419 Red. masses -- 1.3557 1.5185 1.4036 Frc consts -- 1.0019 1.1799 1.1213 IR Inten -- 5.4706 0.3481 18.3518 Raman Activ -- 1.4143 0.9216 18.1372 Depolar (P) -- 0.1765 0.7500 0.3010 Depolar (U) -- 0.3001 0.8571 0.4628 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.02 0.02 0.02 -0.05 -0.02 -0.03 2 6 0.00 0.00 -0.02 -0.02 0.02 -0.02 -0.05 0.02 -0.03 3 8 0.01 0.00 0.02 0.00 -0.02 0.00 0.05 0.00 0.04 4 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.02 0.00 5 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.02 0.00 6 6 0.02 -0.05 0.02 -0.02 0.02 0.10 -0.02 0.03 -0.01 7 6 0.02 0.05 0.02 0.02 0.02 -0.10 -0.02 -0.03 -0.02 8 1 0.08 -0.12 0.05 0.25 0.07 0.08 -0.04 0.07 -0.03 9 1 -0.02 0.03 -0.01 -0.14 -0.03 -0.20 0.02 -0.05 0.00 10 1 0.08 0.12 0.05 -0.25 0.07 -0.08 -0.04 -0.07 -0.03 11 1 -0.02 -0.03 -0.01 0.14 -0.03 0.20 0.02 0.05 0.01 12 6 0.05 0.01 -0.03 -0.03 0.03 0.08 -0.02 -0.02 -0.01 13 1 -0.33 0.14 0.15 0.45 -0.07 -0.18 0.09 -0.10 -0.04 14 6 0.05 -0.01 -0.03 0.03 0.03 -0.08 -0.02 0.02 -0.01 15 1 -0.33 -0.14 0.15 -0.45 -0.07 0.18 0.09 0.10 -0.04 16 6 -0.07 -0.02 0.02 0.00 -0.04 0.00 0.05 -0.01 0.01 17 1 0.30 -0.11 -0.29 -0.24 0.01 0.12 -0.09 0.03 0.20 18 6 -0.07 0.02 0.02 0.00 -0.04 0.00 0.05 0.01 0.01 19 1 0.30 0.11 -0.29 0.24 0.01 -0.12 -0.09 -0.03 0.20 20 6 -0.02 0.04 0.02 -0.01 -0.02 -0.03 0.03 0.07 0.02 21 1 0.04 0.27 -0.21 -0.17 0.01 0.04 -0.24 0.54 -0.22 22 6 -0.02 -0.04 0.02 0.01 -0.02 0.03 0.03 -0.07 0.02 23 1 0.04 -0.27 -0.21 0.17 0.01 -0.04 -0.25 -0.54 -0.22 34 35 36 A A A Frequencies -- 1167.2437 1181.8980 1185.9943 Red. masses -- 2.4006 1.8486 1.6200 Frc consts -- 1.9270 1.5214 1.3425 IR Inten -- 64.6997 1.5857 1.9347 Raman Activ -- 0.9687 9.8091 1.3214 Depolar (P) -- 0.7487 0.3924 0.7499 Depolar (U) -- 0.8563 0.5636 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.09 0.12 -0.01 -0.01 0.00 0.01 0.01 0.00 2 6 -0.10 0.09 -0.12 -0.01 0.01 0.00 -0.01 0.01 0.00 3 8 0.00 -0.09 0.00 0.01 0.00 0.01 0.00 -0.01 0.00 4 8 0.01 0.01 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 5 8 -0.01 0.01 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 6 6 0.02 -0.01 -0.05 0.03 -0.11 0.03 0.07 0.00 -0.08 7 6 -0.02 -0.01 0.05 0.03 0.11 0.03 -0.07 0.00 0.08 8 1 -0.14 -0.03 -0.04 0.07 -0.08 0.02 -0.23 -0.11 -0.04 9 1 0.07 0.01 0.08 0.09 -0.25 0.04 0.16 0.09 0.21 10 1 0.14 -0.04 0.04 0.07 0.08 0.02 0.23 -0.11 0.04 11 1 -0.07 0.01 -0.08 0.09 0.25 0.04 -0.16 0.10 -0.21 12 6 0.00 -0.02 -0.03 0.00 0.11 0.07 -0.06 0.01 0.02 13 1 -0.11 -0.01 0.04 0.07 0.37 -0.15 0.23 -0.03 -0.16 14 6 0.00 -0.02 0.03 0.00 -0.11 0.07 0.06 0.01 -0.02 15 1 0.11 -0.01 -0.04 0.08 -0.37 -0.15 -0.23 -0.03 0.16 16 6 0.01 0.03 -0.01 -0.02 0.01 -0.08 0.09 -0.01 -0.05 17 1 0.05 0.02 -0.05 -0.42 0.07 -0.11 -0.32 0.08 0.24 18 6 -0.01 0.03 0.01 -0.01 -0.01 -0.08 -0.09 -0.01 0.05 19 1 -0.06 0.02 0.05 -0.43 -0.07 -0.11 0.32 0.08 -0.24 20 6 -0.05 -0.05 -0.12 0.01 0.01 0.00 -0.04 -0.01 0.02 21 1 -0.61 0.15 0.02 -0.09 0.09 -0.01 0.19 0.08 -0.19 22 6 0.05 -0.05 0.12 0.01 -0.01 0.00 0.04 -0.01 -0.02 23 1 0.60 0.13 -0.02 -0.09 -0.10 -0.01 -0.20 0.07 0.19 37 38 39 A A A Frequencies -- 1301.7871 1310.5432 1324.9301 Red. masses -- 1.2277 2.4293 1.4246 Frc consts -- 1.2258 2.4583 1.4734 IR Inten -- 1.7937 234.9866 84.3857 Raman Activ -- 12.0414 49.5998 2.6904 Depolar (P) -- 0.7500 0.2581 0.2457 Depolar (U) -- 0.8571 0.4104 0.3945 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.14 0.07 0.12 -0.08 -0.04 -0.08 2 6 0.00 0.00 0.00 0.14 -0.07 0.12 -0.08 0.04 -0.08 3 8 0.00 0.00 0.00 -0.09 0.00 -0.08 0.05 0.00 0.05 4 8 0.00 0.00 0.00 -0.02 0.03 -0.02 0.01 -0.01 0.01 5 8 0.00 0.00 0.00 -0.02 -0.03 -0.02 0.01 0.01 0.01 6 6 0.01 -0.01 0.01 0.00 0.02 -0.01 0.01 0.00 0.00 7 6 -0.01 -0.01 -0.01 0.00 -0.02 -0.01 0.01 0.00 0.00 8 1 0.02 -0.04 0.02 -0.11 0.19 -0.08 -0.14 0.25 -0.10 9 1 0.03 -0.09 0.00 0.05 -0.05 0.04 0.02 0.02 0.03 10 1 -0.02 -0.03 -0.02 -0.11 -0.19 -0.08 -0.14 -0.25 -0.10 11 1 -0.03 -0.09 0.00 0.05 0.05 0.04 0.02 -0.02 0.03 12 6 -0.01 0.04 -0.03 -0.02 0.04 -0.02 0.00 0.02 -0.01 13 1 -0.07 0.35 -0.21 -0.06 0.37 -0.22 -0.09 0.39 -0.20 14 6 0.01 0.04 0.03 -0.02 -0.04 -0.02 0.00 -0.02 -0.01 15 1 0.07 0.35 0.21 -0.06 -0.37 -0.22 -0.09 -0.38 -0.20 16 6 0.03 -0.04 0.06 0.02 -0.01 0.03 -0.01 0.00 0.01 17 1 0.29 -0.06 0.46 0.18 -0.02 0.31 0.26 -0.02 0.29 18 6 -0.03 -0.04 -0.06 0.02 0.01 0.03 -0.01 0.00 0.01 19 1 -0.29 -0.06 -0.46 0.18 0.02 0.31 0.26 0.02 0.29 20 6 0.01 0.00 0.00 -0.07 0.05 -0.03 0.02 -0.02 0.03 21 1 -0.05 -0.01 0.03 -0.02 0.17 -0.16 0.14 -0.14 0.06 22 6 -0.01 0.00 0.00 -0.07 -0.05 -0.03 0.02 0.02 0.03 23 1 0.05 -0.01 -0.03 -0.02 -0.18 -0.16 0.14 0.14 0.06 40 41 42 A A A Frequencies -- 1381.9259 1411.5999 1430.0443 Red. masses -- 1.1093 1.7969 1.0827 Frc consts -- 1.2482 2.1095 1.3046 IR Inten -- 4.0226 17.9433 1.2351 Raman Activ -- 10.0237 39.6666 5.5569 Depolar (P) -- 0.6896 0.2822 0.7500 Depolar (U) -- 0.8163 0.4402 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.01 0.01 0.03 0.00 0.00 0.00 2 6 0.00 0.00 0.01 0.01 -0.01 0.03 0.00 0.00 0.00 3 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 4 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 5 8 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 6 6 -0.02 0.00 0.04 0.05 -0.09 0.02 -0.03 0.00 0.04 7 6 -0.02 0.00 0.04 0.06 0.09 0.02 0.03 0.00 -0.04 8 1 0.18 -0.22 0.13 -0.26 0.44 -0.19 -0.13 0.45 -0.13 9 1 -0.30 0.43 -0.23 -0.12 0.25 -0.09 0.18 -0.45 0.12 10 1 0.18 0.22 0.13 -0.26 -0.44 -0.19 0.13 0.45 0.13 11 1 -0.30 -0.43 -0.23 -0.12 -0.25 -0.09 -0.18 -0.45 -0.12 12 6 -0.01 0.01 0.00 0.04 -0.07 0.07 -0.01 0.00 -0.01 13 1 -0.02 0.16 -0.09 0.05 -0.13 0.10 0.00 -0.03 0.01 14 6 -0.01 -0.01 0.00 0.04 0.07 0.07 0.01 0.00 0.01 15 1 -0.02 -0.16 -0.09 0.05 0.13 0.10 0.00 -0.03 -0.01 16 6 0.03 0.01 -0.03 -0.08 0.00 -0.07 0.02 0.00 -0.02 17 1 0.01 0.03 0.14 0.02 0.00 0.04 -0.03 0.01 -0.01 18 6 0.03 -0.01 -0.03 -0.08 0.00 -0.07 -0.02 0.00 0.02 19 1 0.01 -0.03 0.14 0.02 0.00 0.04 0.03 0.01 0.01 20 6 0.02 -0.01 -0.01 0.02 -0.03 -0.02 0.00 -0.01 0.01 21 1 -0.09 0.04 0.01 -0.18 0.10 -0.02 0.00 0.06 -0.04 22 6 0.02 0.01 -0.01 0.02 0.03 -0.02 0.00 -0.01 -0.01 23 1 -0.09 -0.04 0.01 -0.18 -0.10 -0.02 0.00 0.06 0.04 43 44 45 A A A Frequencies -- 1457.0066 1517.2711 1533.1782 Red. masses -- 1.6118 1.3735 1.4124 Frc consts -- 2.0159 1.8630 1.9561 IR Inten -- 0.0005 5.6814 2.7697 Raman Activ -- 0.5610 0.2043 0.5697 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 8 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.01 -0.01 -0.07 0.09 -0.05 0.04 -0.01 0.03 7 6 0.01 0.01 0.01 0.07 0.09 0.05 -0.04 -0.01 -0.03 8 1 0.03 -0.08 0.03 0.21 -0.40 0.15 -0.03 0.07 0.00 9 1 -0.02 0.03 -0.01 0.20 -0.41 0.14 -0.03 0.06 -0.05 10 1 -0.03 -0.08 -0.03 -0.21 -0.40 -0.15 0.03 0.07 0.00 11 1 0.02 0.03 0.01 -0.20 -0.41 -0.14 0.03 0.06 0.05 12 6 0.00 0.00 0.00 0.01 -0.01 0.02 0.00 -0.06 0.01 13 1 0.01 -0.02 0.01 -0.02 0.11 -0.04 -0.09 0.42 -0.26 14 6 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.00 -0.06 -0.01 15 1 -0.01 -0.02 -0.01 0.02 0.11 0.04 0.09 0.42 0.26 16 6 -0.01 0.00 0.00 0.00 -0.02 0.00 0.07 0.02 0.08 17 1 0.02 0.00 0.00 -0.09 -0.02 -0.11 -0.25 0.03 -0.39 18 6 0.01 0.00 0.00 0.00 -0.02 0.00 -0.07 0.02 -0.08 19 1 -0.02 0.00 0.00 0.09 -0.02 0.11 0.25 0.03 0.39 20 6 0.10 -0.07 0.10 -0.01 0.00 -0.01 0.01 0.00 0.01 21 1 -0.26 0.58 -0.24 0.01 -0.02 0.01 -0.02 0.02 0.00 22 6 -0.10 -0.07 -0.10 0.01 0.00 0.01 -0.01 0.00 -0.01 23 1 0.26 0.58 0.24 -0.01 -0.02 -0.01 0.02 0.02 0.00 46 47 48 A A A Frequencies -- 1549.2011 1606.6378 1653.2399 Red. masses -- 2.4002 1.7344 1.1184 Frc consts -- 3.3940 2.6377 1.8010 IR Inten -- 40.8386 5.1289 7.5861 Raman Activ -- 84.4723 2.3599 19.2119 Depolar (P) -- 0.3088 0.7375 0.7500 Depolar (U) -- 0.4719 0.8489 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.01 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 5 8 0.01 -0.02 0.01 0.00 0.01 0.00 0.00 0.00 0.00 6 6 0.00 -0.07 0.01 -0.01 -0.03 -0.01 -0.04 -0.04 -0.03 7 6 0.00 0.07 0.01 -0.01 0.03 -0.01 0.03 -0.04 0.03 8 1 -0.08 0.24 -0.11 -0.09 0.15 -0.09 0.44 0.21 -0.08 9 1 -0.17 0.30 -0.07 -0.07 0.11 -0.02 0.10 0.24 0.42 10 1 -0.09 -0.24 -0.11 -0.09 -0.15 -0.09 -0.44 0.21 0.08 11 1 -0.17 -0.31 -0.07 -0.07 -0.11 -0.02 -0.10 0.24 -0.42 12 6 -0.01 0.08 -0.04 -0.02 -0.09 -0.03 0.01 -0.02 0.03 13 1 0.02 -0.17 0.12 -0.10 0.25 -0.24 -0.01 0.09 -0.03 14 6 -0.01 -0.08 -0.04 -0.02 0.09 -0.03 -0.01 -0.02 -0.03 15 1 0.02 0.17 0.12 -0.10 -0.25 -0.24 0.01 0.10 0.03 16 6 0.06 -0.06 0.03 0.07 0.00 0.11 0.00 0.01 -0.02 17 1 -0.21 -0.04 -0.07 -0.28 0.00 -0.44 0.02 0.01 0.03 18 6 0.06 0.06 0.03 0.07 0.00 0.11 0.00 0.01 0.02 19 1 -0.21 0.04 -0.07 -0.28 0.00 -0.44 -0.02 0.01 -0.03 20 6 -0.04 0.19 0.01 0.01 -0.06 0.00 0.00 0.00 0.00 21 1 0.32 -0.15 0.13 -0.04 0.03 -0.05 -0.01 0.00 0.00 22 6 -0.04 -0.19 0.01 0.01 0.06 0.00 0.00 0.00 0.00 23 1 0.32 0.15 0.13 -0.04 -0.03 -0.05 0.01 0.00 0.00 49 50 51 A A A Frequencies -- 1661.5126 1685.2366 1721.6127 Red. masses -- 2.7276 1.2854 2.9314 Frc consts -- 4.4364 2.1509 5.1192 IR Inten -- 12.8381 4.9431 12.9174 Raman Activ -- 16.8546 18.4844 7.8278 Depolar (P) -- 0.5642 0.6612 0.7500 Depolar (U) -- 0.7214 0.7960 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.03 0.05 0.02 -0.04 -0.01 -0.03 0.00 -0.01 -0.01 7 6 0.03 -0.05 0.02 -0.04 0.01 -0.03 0.00 -0.01 0.01 8 1 -0.26 -0.24 0.10 0.47 0.15 -0.05 -0.27 0.00 -0.03 9 1 -0.03 -0.25 -0.29 0.12 0.18 0.42 -0.06 -0.06 -0.17 10 1 -0.26 0.24 0.10 0.47 -0.15 -0.05 0.27 0.00 0.03 11 1 -0.03 0.25 -0.29 0.12 -0.18 0.42 0.06 -0.06 0.17 12 6 0.02 -0.18 0.07 0.01 -0.07 0.03 0.08 -0.11 0.17 13 1 -0.05 0.22 -0.17 -0.01 0.08 -0.06 -0.01 0.46 -0.13 14 6 0.02 0.18 0.07 0.01 0.07 0.03 -0.08 -0.11 -0.17 15 1 -0.05 -0.22 -0.17 -0.01 -0.08 -0.06 0.01 0.46 0.13 16 6 -0.02 0.07 -0.05 -0.02 0.03 -0.03 -0.09 0.07 -0.16 17 1 0.00 0.07 -0.07 0.00 0.04 -0.01 0.16 0.09 0.20 18 6 -0.02 -0.07 -0.05 -0.02 -0.03 -0.03 0.09 0.07 0.16 19 1 0.00 -0.07 -0.07 0.00 -0.04 -0.01 -0.16 0.09 -0.20 20 6 -0.01 0.17 -0.01 0.00 0.05 -0.01 -0.01 0.00 0.00 21 1 0.12 -0.07 0.15 0.01 -0.01 0.05 0.03 0.00 -0.02 22 6 -0.01 -0.17 -0.01 0.00 -0.05 -0.01 0.01 0.00 0.00 23 1 0.12 0.07 0.15 0.01 0.01 0.05 -0.03 0.00 0.02 52 53 54 A A A Frequencies -- 1979.9069 2064.4468 3204.0030 Red. masses -- 12.7493 12.3281 1.0681 Frc consts -- 29.4459 30.9566 6.4603 IR Inten -- 655.9555 253.3928 14.9252 Raman Activ -- 21.6723 81.6271 53.2672 Depolar (P) -- 0.7500 0.1510 0.7500 Depolar (U) -- 0.8571 0.2624 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.24 0.51 -0.15 -0.21 0.54 -0.12 0.00 0.00 0.00 2 6 0.24 0.51 0.15 -0.20 -0.54 -0.12 0.00 0.00 0.00 3 8 0.00 -0.02 0.00 0.02 0.00 0.02 0.00 0.00 0.00 4 8 -0.14 -0.34 -0.08 0.12 0.31 0.07 0.00 0.00 0.00 5 8 0.14 -0.34 0.08 0.12 -0.31 0.07 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.02 0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 -0.01 8 1 0.00 0.00 0.00 0.00 0.01 -0.01 -0.02 0.06 0.19 9 1 -0.01 0.01 -0.01 -0.01 0.02 0.00 0.58 0.20 -0.28 10 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.02 0.06 -0.19 11 1 0.01 0.01 0.01 -0.01 -0.02 0.00 -0.58 0.20 0.28 12 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 13 1 0.01 0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 15 1 -0.01 0.01 0.01 0.00 0.02 0.00 0.00 0.00 0.00 16 6 -0.01 0.00 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 17 1 0.05 0.00 0.00 -0.04 -0.01 0.00 0.00 -0.02 0.00 18 6 0.01 0.00 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 19 1 -0.05 0.00 0.00 -0.04 0.01 0.00 0.00 -0.02 0.00 20 6 0.02 -0.06 0.02 0.04 -0.05 0.02 0.00 0.00 0.00 21 1 -0.06 0.09 -0.05 -0.08 0.13 -0.03 0.00 0.00 0.00 22 6 -0.02 -0.06 -0.02 0.04 0.05 0.02 0.00 0.00 0.00 23 1 0.06 0.09 0.05 -0.08 -0.13 -0.03 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3223.1302 3245.8104 3268.1812 Red. masses -- 1.0643 1.0941 1.0987 Frc consts -- 6.5143 6.7916 6.9140 IR Inten -- 28.1657 8.5176 27.0051 Raman Activ -- 207.2371 32.5541 78.8976 Depolar (P) -- 0.1382 0.7500 0.7163 Depolar (U) -- 0.2428 0.8571 0.8347 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.04 -0.02 0.00 0.01 -0.01 -0.06 0.02 -0.01 -0.06 7 6 -0.04 0.02 0.00 -0.02 -0.01 0.06 0.02 0.01 -0.06 8 1 -0.03 0.09 0.26 -0.03 0.24 0.63 -0.03 0.23 0.61 9 1 0.56 0.19 -0.27 -0.16 -0.06 0.06 -0.23 -0.09 0.10 10 1 -0.03 -0.09 0.26 0.03 0.24 -0.64 -0.03 -0.23 0.61 11 1 0.55 -0.19 -0.27 0.16 -0.06 -0.06 -0.23 0.09 0.10 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 22 6 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 0.01 -0.01 0.01 -0.01 0.01 -0.01 58 59 60 A A A Frequencies -- 3351.7311 3356.0125 3370.0179 Red. masses -- 1.0867 1.0884 1.0930 Frc consts -- 7.1929 7.2226 7.3136 IR Inten -- 0.5834 0.6228 5.4239 Raman Activ -- 18.2902 97.8685 28.2796 Depolar (P) -- 0.7495 0.5660 0.7500 Depolar (U) -- 0.8568 0.7229 0.8571 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 0.02 0.00 -0.01 -0.03 0.00 0.00 0.01 9 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 10 1 0.00 0.01 -0.02 0.00 0.01 -0.03 0.00 0.00 -0.01 11 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 12 6 0.02 0.02 0.03 0.01 0.01 0.01 -0.02 -0.02 -0.04 13 1 -0.22 -0.22 -0.31 -0.13 -0.13 -0.19 0.28 0.27 0.40 14 6 -0.02 0.02 -0.03 0.01 -0.01 0.02 0.02 -0.02 0.04 15 1 0.22 -0.21 0.31 -0.14 0.14 -0.20 -0.28 0.27 -0.39 16 6 -0.01 -0.05 0.00 -0.01 -0.05 0.00 0.00 -0.04 0.01 17 1 0.09 0.56 -0.04 0.10 0.63 -0.05 0.06 0.43 -0.04 18 6 0.01 -0.05 0.00 -0.01 0.06 0.01 0.00 -0.04 -0.01 19 1 -0.08 0.53 0.04 0.10 -0.65 -0.05 -0.07 0.43 0.04 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.01 -0.01 -0.01 0.01 0.01 0.01 -0.01 -0.01 -0.01 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.01 -0.01 0.01 0.01 -0.01 0.01 0.01 -0.01 0.01 61 62 63 A A A Frequencies -- 3384.8420 3454.7992 3473.1705 Red. masses -- 1.0979 1.0907 1.1004 Frc consts -- 7.4111 7.6699 7.8207 IR Inten -- 3.2171 0.5696 2.0900 Raman Activ -- 150.3910 43.0098 76.3571 Depolar (P) -- 0.1574 0.7500 0.1333 Depolar (U) -- 0.2720 0.8571 0.2353 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.01 9 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 11 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.33 0.32 0.46 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.33 -0.32 0.46 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.04 0.27 -0.02 0.00 0.02 0.00 0.00 0.01 0.00 18 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.04 -0.27 -0.02 0.00 0.02 0.00 0.00 -0.01 0.00 20 6 0.00 0.00 0.00 -0.03 -0.04 -0.04 0.02 0.04 0.04 21 1 0.00 0.00 0.00 0.28 0.42 0.49 -0.28 -0.42 -0.49 22 6 0.00 0.00 0.00 0.03 -0.04 0.04 0.02 -0.04 0.04 23 1 0.00 0.00 0.00 -0.28 0.42 -0.49 -0.27 0.42 -0.49 ------------------- - 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 8 and mass 15.99491 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 8 and mass 15.99491 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 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 6 and mass 12.00000 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 -- 1459.436362016.364632683.43346 X 0.99983 0.00001 0.01856 Y -0.00001 1.00000 0.00000 Z -0.01856 0.00000 0.99983 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05935 0.04296 0.03228 Rotational constants (GHZ): 1.23660 0.89505 0.67255 1 imaginary frequencies ignored. Zero-point vibrational energy 513195.8 (Joules/Mol) 122.65673 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 93.48 204.47 219.50 275.95 288.46 (Kelvin) 375.05 378.41 583.02 630.84 708.13 855.13 889.82 915.33 934.66 984.95 1150.71 1174.13 1197.17 1215.17 1240.48 1276.02 1341.19 1370.97 1382.57 1384.14 1458.91 1543.29 1544.56 1590.66 1611.34 1652.28 1675.37 1679.40 1700.49 1706.38 1872.98 1885.58 1906.28 1988.28 2030.97 2057.51 2096.30 2183.01 2205.90 2228.95 2311.59 2378.64 2390.54 2424.68 2477.01 2848.64 2970.27 4609.84 4637.36 4669.99 4702.18 4822.39 4828.55 4848.70 4870.03 4970.68 4997.11 Zero-point correction= 0.195466 (Hartree/Particle) Thermal correction to Energy= 0.204891 Thermal correction to Enthalpy= 0.205836 Thermal correction to Gibbs Free Energy= 0.160238 Sum of electronic and zero-point Energies= -605.414902 Sum of electronic and thermal Energies= -605.405477 Sum of electronic and thermal Enthalpies= -605.404533 Sum of electronic and thermal Free Energies= -605.450130 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 128.571 36.964 95.968 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.447 Vibrational 126.794 31.002 24.083 Vibration 1 0.597 1.971 4.300 Vibration 2 0.616 1.911 2.775 Vibration 3 0.619 1.900 2.640 Vibration 4 0.634 1.851 2.210 Vibration 5 0.638 1.839 2.129 Vibration 6 0.669 1.745 1.657 Vibration 7 0.670 1.741 1.642 Vibration 8 0.770 1.459 0.944 Vibration 9 0.799 1.386 0.831 Vibration 10 0.848 1.267 0.678 Vibration 11 0.952 1.044 0.459 Vibration 12 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.197556D-73 -73.704309 -169.710443 Total V=0 0.159806D+17 16.203593 37.310152 Vib (Bot) 0.210284D-87 -87.677194 -201.884199 Vib (Bot) 1 0.317635D+01 0.501929 1.155733 Vib (Bot) 2 0.142998D+01 0.155329 0.357659 Vib (Bot) 3 0.132810D+01 0.123232 0.283752 Vib (Bot) 4 0.104282D+01 0.018207 0.041924 Vib (Bot) 5 0.994353D+00 -0.002459 -0.005663 Vib (Bot) 6 0.744880D+00 -0.127914 -0.294532 Vib (Bot) 7 0.737412D+00 -0.132290 -0.304608 Vib (Bot) 8 0.438168D+00 -0.358360 -0.825153 Vib (Bot) 9 0.394757D+00 -0.403670 -0.929484 Vib (Bot) 10 0.336240D+00 -0.473350 -1.089929 Vib (Bot) 11 0.252696D+00 -0.597402 -1.375569 Vib (Bot) 12 0.236846D+00 -0.625534 -1.440345 Vib (V=0) 0.170102D+03 2.230709 5.136396 Vib (V=0) 1 0.371546D+01 0.570013 1.312504 Vib (V=0) 2 0.201487D+01 0.304247 0.700555 Vib (V=0) 3 0.191910D+01 0.283099 0.651859 Vib (V=0) 4 0.165649D+01 0.219188 0.504699 Vib (V=0) 5 0.161299D+01 0.207631 0.478087 Vib (V=0) 6 0.139713D+01 0.145238 0.334422 Vib (V=0) 7 0.139094D+01 0.143309 0.329981 Vib (V=0) 8 0.116482D+01 0.066260 0.152570 Vib (V=0) 9 0.113705D+01 0.055780 0.128438 Vib (V=0) 10 0.110254D+01 0.042395 0.097619 Vib (V=0) 11 0.106023D+01 0.025399 0.058484 Vib (V=0) 12 0.105326D+01 0.022535 0.051890 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.100593D+07 6.002569 13.821426 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000678 0.000047392 -0.000030159 2 6 0.000079145 0.000132152 0.000039199 3 8 0.000011339 -0.000010894 0.000010750 4 8 -0.000045112 -0.000134716 -0.000023192 5 8 -0.000003911 -0.000000080 0.000009206 6 6 -0.000000955 -0.000075659 -0.000012563 7 6 0.000014371 0.000030211 0.000031369 8 1 -0.000000812 -0.000001335 -0.000019187 9 1 -0.000008222 0.000017539 0.000005784 10 1 0.000002063 0.000001770 0.000003388 11 1 -0.000003794 -0.000008828 -0.000000193 12 6 0.000011300 0.000045298 0.000008282 13 1 0.000000357 0.000001117 -0.000001413 14 6 0.000010465 -0.000069522 0.000003522 15 1 -0.000006680 -0.000000307 0.000005055 16 6 -0.000023895 0.000005182 -0.000046836 17 1 -0.000001325 0.000002654 0.000000689 18 6 0.000024869 0.000059869 0.000013428 19 1 -0.000009078 -0.000017215 -0.000021431 20 6 -0.000039111 -0.000067942 0.000053261 21 1 -0.000004222 0.000008556 -0.000007074 22 6 -0.000011413 0.000038681 -0.000019801 23 1 0.000003944 -0.000003924 -0.000002083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134716 RMS 0.000035089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000143755 RMS 0.000009076 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01782 0.00032 0.00146 0.00310 0.00339 Eigenvalues --- 0.00405 0.00601 0.00695 0.00704 0.00762 Eigenvalues --- 0.00943 0.00969 0.01176 0.01210 0.01350 Eigenvalues --- 0.01407 0.01563 0.01760 0.01947 0.02305 Eigenvalues --- 0.02357 0.02439 0.02532 0.02659 0.02679 Eigenvalues --- 0.02983 0.03399 0.03956 0.04167 0.04311 Eigenvalues --- 0.05212 0.05301 0.06614 0.07018 0.07318 Eigenvalues --- 0.07334 0.08376 0.08384 0.09085 0.11446 Eigenvalues --- 0.12136 0.13925 0.15249 0.17711 0.20069 Eigenvalues --- 0.25720 0.26062 0.26819 0.27189 0.28141 Eigenvalues --- 0.28538 0.29401 0.29481 0.29649 0.33046 Eigenvalues --- 0.34005 0.36598 0.36998 0.40042 0.40190 Eigenvalues --- 0.47460 1.00733 1.02292 Eigenvectors required to have negative eigenvalues: R34 R38 R36 R40 R39 1 -0.31162 -0.31154 -0.20850 -0.20845 -0.16319 R35 R4 R10 R29 R32 1 -0.16319 -0.13864 -0.13861 -0.13162 -0.13161 Angle between quadratic step and forces= 79.19 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011442 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63458 0.00000 0.00000 -0.00008 -0.00008 2.63450 R2 2.25204 0.00000 0.00000 0.00001 0.00001 2.25205 R3 5.38139 -0.00001 0.00000 0.00007 0.00007 5.38145 R4 5.23608 0.00000 0.00000 -0.00012 -0.00012 5.23597 R5 5.45377 0.00001 0.00000 -0.00029 -0.00029 5.45348 R6 2.79828 -0.00001 0.00000 -0.00003 -0.00003 2.79825 R7 2.63446 0.00000 0.00000 0.00004 0.00004 2.63450 R8 2.25221 -0.00014 0.00000 -0.00016 -0.00016 2.25205 R9 5.38099 0.00000 0.00000 0.00046 0.00046 5.38145 R10 5.23486 0.00001 0.00000 0.00111 0.00111 5.23597 R11 5.45218 0.00001 0.00000 0.00130 0.00130 5.45348 R12 2.79813 0.00001 0.00000 0.00013 0.00013 2.79825 R13 2.94815 0.00003 0.00000 0.00016 0.00016 2.94830 R14 2.04403 0.00001 0.00000 0.00004 0.00004 2.04407 R15 2.05031 0.00000 0.00000 0.00000 0.00000 2.05031 R16 2.86806 0.00000 0.00000 -0.00003 -0.00003 2.86804 R17 5.25794 0.00000 0.00000 -0.00028 -0.00028 5.25767 R18 5.13969 -0.00001 0.00000 -0.00067 -0.00067 5.13902 R19 2.04407 0.00000 0.00000 0.00000 0.00000 2.04407 R20 2.05031 0.00000 0.00000 0.00000 0.00000 2.05031 R21 2.86814 -0.00001 0.00000 -0.00010 -0.00010 2.86804 R22 5.25708 0.00000 0.00000 0.00059 0.00059 5.25767 R23 5.13849 0.00000 0.00000 0.00053 0.00053 5.13902 R24 5.22654 0.00000 0.00000 -0.00025 -0.00025 5.22629 R25 5.22566 0.00000 0.00000 0.00063 0.00063 5.22629 R26 2.02614 0.00000 0.00000 0.00000 0.00000 2.02614 R27 2.63823 0.00004 0.00000 0.00019 0.00019 2.63842 R28 2.59038 0.00001 0.00000 -0.00004 -0.00004 2.59034 R29 5.24341 0.00000 0.00000 0.00020 0.00020 5.24361 R30 2.02615 0.00000 0.00000 0.00000 0.00000 2.02614 R31 2.59040 -0.00001 0.00000 -0.00006 -0.00006 2.59034 R32 5.24383 0.00000 0.00000 -0.00022 -0.00022 5.24361 R33 2.02961 0.00000 0.00000 0.00001 0.00001 2.02961 R34 4.21521 0.00000 0.00000 0.00074 0.00074 4.21595 R35 4.64949 0.00000 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-0.02440 D198 0.00030 0.00000 0.00000 -0.00030 -0.00030 0.00000 D199 -1.82025 0.00000 0.00000 0.00018 0.00018 -1.82007 D200 -2.72659 0.00000 0.00000 -0.00001 -0.00001 -2.72660 D201 1.27978 0.00000 0.00000 0.00003 0.00003 1.27981 D202 0.91142 0.00000 0.00000 0.00011 0.00011 0.91152 D203 2.21461 0.00000 0.00000 -0.00006 -0.00006 2.21455 D204 1.79578 0.00000 0.00000 -0.00011 -0.00011 1.79567 D205 1.82029 0.00000 0.00000 -0.00022 -0.00022 1.82007 D206 -0.00025 0.00000 0.00000 0.00025 0.00025 0.00000 Item Value Threshold Converged? Maximum Force 0.000144 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000832 0.001800 YES RMS Displacement 0.000114 0.001200 YES Predicted change in Energy=-5.929735D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.3942 -DE/DX = 0.0 ! ! R2 R(1,5) 1.1917 -DE/DX = 0.0 ! ! R3 R(1,14) 2.8477 -DE/DX = 0.0 ! ! R4 R(1,18) 2.7708 -DE/DX = 0.0 ! ! R5 R(1,19) 2.886 -DE/DX = 0.0 ! ! R6 R(1,20) 1.4808 -DE/DX = 0.0 ! ! R7 R(2,3) 1.3941 -DE/DX = 0.0 ! ! R8 R(2,4) 1.1918 -DE/DX = -0.0001 ! ! R9 R(2,12) 2.8475 -DE/DX = 0.0 ! ! R10 R(2,16) 2.7702 -DE/DX = 0.0 ! ! R11 R(2,17) 2.8852 -DE/DX = 0.0 ! ! R12 R(2,22) 1.4807 -DE/DX = 0.0 ! ! R13 R(6,7) 1.5601 -DE/DX = 0.0 ! ! R14 R(6,8) 1.0817 -DE/DX = 0.0 ! ! R15 R(6,9) 1.085 -DE/DX = 0.0 ! ! R16 R(6,18) 1.5177 -DE/DX = 0.0 ! ! R17 R(6,20) 2.7824 -DE/DX = 0.0 ! ! R18 R(6,21) 2.7198 -DE/DX = 0.0 ! ! R19 R(7,10) 1.0817 -DE/DX = 0.0 ! ! R20 R(7,11) 1.085 -DE/DX = 0.0 ! ! R21 R(7,16) 1.5178 -DE/DX = 0.0 ! ! R22 R(7,22) 2.7819 -DE/DX = 0.0 ! ! R23 R(7,23) 2.7192 -DE/DX = 0.0 ! ! R24 R(8,20) 2.7658 -DE/DX = 0.0 ! ! R25 R(10,22) 2.7653 -DE/DX = 0.0 ! ! R26 R(12,13) 1.0722 -DE/DX = 0.0 ! ! R27 R(12,14) 1.3961 -DE/DX = 0.0 ! ! R28 R(12,16) 1.3708 -DE/DX = 0.0 ! ! R29 R(12,22) 2.7747 -DE/DX = 0.0 ! ! R30 R(14,15) 1.0722 -DE/DX = 0.0 ! ! R31 R(14,18) 1.3708 -DE/DX = 0.0 ! ! R32 R(14,20) 2.7749 -DE/DX = 0.0 ! ! R33 R(16,17) 1.074 -DE/DX = 0.0 ! ! R34 R(16,22) 2.2306 -DE/DX = 0.0 ! ! R35 R(16,23) 2.4604 -DE/DX = 0.0 ! ! R36 R(17,22) 2.613 -DE/DX = 0.0 ! ! R37 R(18,19) 1.074 -DE/DX = 0.0 ! ! R38 R(18,20) 2.2311 -DE/DX = 0.0 ! ! R39 R(18,21) 2.4608 -DE/DX = 0.0 ! ! R40 R(19,20) 2.6136 -DE/DX = 0.0 ! ! R41 R(20,21) 1.0651 -DE/DX = 0.0 ! ! R42 R(20,22) 1.3702 -DE/DX = 0.0 ! ! R43 R(22,23) 1.0651 -DE/DX = 0.0 ! ! A1 A(3,1,5) 122.5283 -DE/DX = 0.0 ! ! A2 A(3,1,14) 86.7952 -DE/DX = 0.0 ! ! A3 A(3,1,18) 111.5291 -DE/DX = 0.0 ! ! A4 A(3,1,19) 130.0499 -DE/DX = 0.0 ! ! A5 A(3,1,20) 106.1137 -DE/DX = 0.0 ! ! A6 A(5,1,14) 107.8779 -DE/DX = 0.0 ! ! A7 A(5,1,18) 103.3172 -DE/DX = 0.0 ! ! A8 A(5,1,19) 82.5621 -DE/DX = 0.0 ! ! A9 A(5,1,20) 131.3553 -DE/DX = 0.0 ! ! A10 A(14,1,19) 43.2562 -DE/DX = 0.0 ! ! A11 A(3,2,4) 122.5285 -DE/DX = 0.0 ! ! A12 A(3,2,12) 86.7963 -DE/DX = 0.0 ! ! A13 A(3,2,16) 111.5369 -DE/DX = 0.0 ! ! A14 A(3,2,17) 130.061 -DE/DX = 0.0 ! ! A15 A(3,2,22) 106.1198 -DE/DX = 0.0 ! ! A16 A(4,2,12) 107.8704 -DE/DX = 0.0 ! ! A17 A(4,2,16) 103.3031 -DE/DX = 0.0 ! ! A18 A(4,2,17) 82.5413 -DE/DX = 0.0 ! ! A19 A(4,2,22) 131.3488 -DE/DX = 0.0 ! ! A20 A(12,2,17) 43.2661 -DE/DX = 0.0 ! ! A21 A(1,3,2) 110.7108 -DE/DX = 0.0 ! ! A22 A(7,6,8) 111.0758 -DE/DX = 0.0 ! ! A23 A(7,6,9) 108.7842 -DE/DX = 0.0 ! ! A24 A(7,6,18) 112.4772 -DE/DX = 0.0 ! ! A25 A(7,6,20) 88.0411 -DE/DX = 0.0 ! ! A26 A(7,6,21) 101.5614 -DE/DX = 0.0 ! ! A27 A(8,6,9) 106.7499 -DE/DX = 0.0 ! ! A28 A(8,6,18) 110.6451 -DE/DX = 0.0 ! ! A29 A(8,6,21) 56.5665 -DE/DX = 0.0 ! ! A30 A(9,6,18) 106.8347 -DE/DX = 0.0 ! ! A31 A(9,6,20) 158.6336 -DE/DX = 0.0 ! ! A32 A(9,6,21) 149.3489 -DE/DX = 0.0 ! ! A33 A(6,7,10) 111.076 -DE/DX = 0.0 ! ! A34 A(6,7,11) 108.7804 -DE/DX = 0.0 ! ! A35 A(6,7,16) 112.4666 -DE/DX = 0.0 ! ! A36 A(6,7,22) 88.0469 -DE/DX = 0.0 ! ! A37 A(6,7,23) 101.5675 -DE/DX = 0.0 ! ! A38 A(10,7,11) 106.7554 -DE/DX = 0.0 ! ! A39 A(10,7,16) 110.6519 -DE/DX = 0.0 ! ! A40 A(10,7,23) 56.5592 -DE/DX = 0.0 ! ! A41 A(11,7,16) 106.8374 -DE/DX = 0.0 ! ! A42 A(11,7,22) 158.6293 -DE/DX = 0.0 ! ! A43 A(11,7,23) 149.3464 -DE/DX = 0.0 ! ! A44 A(2,12,13) 85.8865 -DE/DX = 0.0 ! ! A45 A(2,12,14) 99.0749 -DE/DX = 0.0 ! ! A46 A(13,12,14) 119.5023 -DE/DX = 0.0 ! ! A47 A(13,12,16) 120.0284 -DE/DX = 0.0 ! ! A48 A(13,12,22) 115.5695 -DE/DX = 0.0 ! ! A49 A(14,12,16) 118.8817 -DE/DX = 0.0 ! ! A50 A(14,12,22) 89.733 -DE/DX = 0.0 ! ! A51 A(1,14,12) 99.0649 -DE/DX = 0.0 ! ! A52 A(1,14,15) 85.8784 -DE/DX = 0.0 ! ! A53 A(12,14,15) 119.5014 -DE/DX = 0.0 ! ! A54 A(12,14,18) 118.8852 -DE/DX = 0.0 ! ! A55 A(12,14,20) 89.7319 -DE/DX = 0.0 ! ! A56 A(15,14,18) 120.0263 -DE/DX = 0.0 ! ! A57 A(15,14,20) 115.5593 -DE/DX = 0.0 ! ! A58 A(2,16,7) 125.9892 -DE/DX = 0.0 ! ! A59 A(2,16,23) 49.792 -DE/DX = 0.0 ! ! A60 A(7,16,12) 120.1349 -DE/DX = 0.0 ! ! A61 A(7,16,17) 116.6072 -DE/DX = 0.0 ! ! A62 A(12,16,17) 119.1712 -DE/DX = 0.0 ! ! A63 A(12,16,23) 123.4718 -DE/DX = 0.0 ! ! A64 A(17,16,23) 83.0133 -DE/DX = 0.0 ! ! A65 A(1,18,6) 125.9828 -DE/DX = 0.0 ! ! A66 A(1,18,21) 49.7823 -DE/DX = 0.0 ! ! A67 A(6,18,14) 120.1304 -DE/DX = 0.0 ! ! A68 A(6,18,19) 116.6192 -DE/DX = 0.0 ! ! A69 A(14,18,19) 119.1661 -DE/DX = 0.0 ! ! A70 A(14,18,21) 123.4533 -DE/DX = 0.0 ! ! A71 A(19,18,21) 83.0176 -DE/DX = 0.0 ! ! A72 A(1,20,6) 127.2526 -DE/DX = 0.0 ! ! A73 A(1,20,8) 140.1638 -DE/DX = 0.0 ! ! A74 A(1,20,21) 120.4931 -DE/DX = 0.0 ! ! A75 A(1,20,22) 108.175 -DE/DX = 0.0 ! ! A76 A(6,20,14) 53.5666 -DE/DX = 0.0 ! ! A77 A(6,20,19) 48.4066 -DE/DX = 0.0 ! ! A78 A(6,20,22) 91.9402 -DE/DX = 0.0 ! ! A79 A(8,20,14) 74.8458 -DE/DX = 0.0 ! ! A80 A(8,20,18) 49.615 -DE/DX = 0.0 ! ! A81 A(8,20,19) 55.3157 -DE/DX = 0.0 ! ! A82 A(8,20,21) 54.0558 -DE/DX = 0.0 ! ! A83 A(8,20,22) 100.0645 -DE/DX = 0.0 ! ! A84 A(14,20,19) 46.0683 -DE/DX = 0.0 ! ! A85 A(14,20,21) 118.4845 -DE/DX = 0.0 ! ! A86 A(14,20,22) 90.2588 -DE/DX = 0.0 ! ! A87 A(18,20,22) 107.6008 -DE/DX = 0.0 ! ! A88 A(19,20,21) 75.4482 -DE/DX = 0.0 ! ! A89 A(19,20,22) 131.5576 -DE/DX = 0.0 ! ! A90 A(21,20,22) 126.9477 -DE/DX = 0.0 ! ! A91 A(2,22,7) 127.254 -DE/DX = 0.0 ! ! A92 A(2,22,10) 140.1621 -DE/DX = 0.0 ! ! A93 A(2,22,20) 108.1733 -DE/DX = 0.0 ! ! A94 A(2,22,23) 120.4935 -DE/DX = 0.0 ! ! A95 A(7,22,12) 53.5756 -DE/DX = 0.0 ! ! A96 A(7,22,17) 48.4143 -DE/DX = 0.0 ! ! A97 A(7,22,20) 91.9718 -DE/DX = 0.0 ! ! A98 A(10,22,12) 74.8602 -DE/DX = 0.0 ! ! A99 A(10,22,16) 49.6289 -DE/DX = 0.0 ! ! A100 A(10,22,17) 55.3277 -DE/DX = 0.0 ! ! A101 A(10,22,20) 100.0913 -DE/DX = 0.0 ! ! A102 A(10,22,23) 54.0396 -DE/DX = 0.0 ! ! A103 A(12,22,17) 46.0765 -DE/DX = 0.0 ! ! A104 A(12,22,20) 90.2763 -DE/DX = 0.0 ! ! A105 A(12,22,23) 118.4913 -DE/DX = 0.0 ! ! A106 A(16,22,20) 107.6283 -DE/DX = 0.0 ! ! A107 A(17,22,20) 131.5914 -DE/DX = 0.0 ! ! A108 A(17,22,23) 75.453 -DE/DX = 0.0 ! ! A109 A(20,22,23) 126.9384 -DE/DX = 0.0 ! ! D1 D(5,1,3,2) 172.1418 -DE/DX = 0.0 ! ! D2 D(14,1,3,2) -78.6519 -DE/DX = 0.0 ! ! D3 D(18,1,3,2) -64.814 -DE/DX = 0.0 ! ! D4 D(19,1,3,2) -78.254 -DE/DX = 0.0 ! ! D5 D(20,1,3,2) -8.3961 -DE/DX = 0.0 ! ! D6 D(3,1,14,12) 34.3521 -DE/DX = 0.0 ! ! D7 D(3,1,14,15) -84.888 -DE/DX = 0.0 ! ! D8 D(5,1,14,12) 157.5698 -DE/DX = 0.0 ! ! D9 D(5,1,14,15) 38.3298 -DE/DX = 0.0 ! ! D10 D(19,1,14,12) -145.2034 -DE/DX = 0.0 ! ! D11 D(19,1,14,15) 95.5566 -DE/DX = 0.0 ! ! D12 D(3,1,18,6) 89.0526 -DE/DX = 0.0 ! ! D13 D(3,1,18,21) 123.7337 -DE/DX = 0.0 ! ! D14 D(5,1,18,6) -137.5229 -DE/DX = 0.0 ! ! D15 D(5,1,18,21) -102.8417 -DE/DX = 0.0 ! ! D16 D(3,1,20,6) -102.1198 -DE/DX = 0.0 ! ! D17 D(3,1,20,8) -127.8914 -DE/DX = 0.0 ! ! D18 D(3,1,20,21) 163.0565 -DE/DX = 0.0 ! ! D19 D(3,1,20,22) 5.004 -DE/DX = 0.0 ! ! D20 D(5,1,20,6) 77.276 -DE/DX = 0.0 ! ! D21 D(5,1,20,8) 51.5043 -DE/DX = 0.0 ! ! D22 D(5,1,20,21) -17.5478 -DE/DX = 0.0 ! ! D23 D(5,1,20,22) -175.6003 -DE/DX = 0.0 ! ! D24 D(4,2,3,1) -172.1439 -DE/DX = 0.0 ! ! D25 D(12,2,3,1) 78.6581 -DE/DX = 0.0 ! ! D26 D(16,2,3,1) 64.8246 -DE/DX = 0.0 ! ! D27 D(17,2,3,1) 78.2748 -DE/DX = 0.0 ! ! D28 D(22,2,3,1) 8.404 -DE/DX = 0.0 ! ! D29 D(3,2,12,13) 84.8683 -DE/DX = 0.0 ! ! D30 D(3,2,12,14) -34.3738 -DE/DX = 0.0 ! ! D31 D(4,2,12,13) -38.3489 -DE/DX = 0.0 ! ! D32 D(4,2,12,14) -157.5911 -DE/DX = 0.0 ! ! D33 D(17,2,12,13) -95.5597 -DE/DX = 0.0 ! ! D34 D(17,2,12,14) 145.1981 -DE/DX = 0.0 ! ! D35 D(3,2,16,7) -89.0856 -DE/DX = 0.0 ! ! D36 D(3,2,16,23) -123.7368 -DE/DX = 0.0 ! ! D37 D(4,2,16,7) 137.4949 -DE/DX = 0.0 ! ! D38 D(4,2,16,23) 102.8437 -DE/DX = 0.0 ! ! D39 D(3,2,22,7) 102.1418 -DE/DX = 0.0 ! ! D40 D(3,2,22,10) 127.9236 -DE/DX = 0.0 ! ! D41 D(3,2,22,20) -5.0249 -DE/DX = 0.0 ! ! D42 D(3,2,22,23) -163.0497 -DE/DX = 0.0 ! ! D43 D(4,2,22,7) -77.2429 -DE/DX = 0.0 ! ! D44 D(4,2,22,10) -51.4611 -DE/DX = 0.0 ! ! D45 D(4,2,22,20) 175.5904 -DE/DX = 0.0 ! ! D46 D(4,2,22,23) 17.5656 -DE/DX = 0.0 ! ! D47 D(8,6,7,10) -0.0029 -DE/DX = 0.0 ! ! D48 D(8,6,7,11) 117.215 -DE/DX = 0.0 ! ! D49 D(8,6,7,16) -124.6408 -DE/DX = 0.0 ! ! D50 D(8,6,7,22) -76.2318 -DE/DX = 0.0 ! ! D51 D(8,6,7,23) -58.4056 -DE/DX = 0.0 ! ! D52 D(9,6,7,10) -117.2164 -DE/DX = 0.0 ! ! D53 D(9,6,7,11) 0.0015 -DE/DX = 0.0 ! ! D54 D(9,6,7,16) 118.1458 -DE/DX = 0.0 ! ! D55 D(9,6,7,22) 166.5547 -DE/DX = 0.0 ! ! D56 D(9,6,7,23) -175.6191 -DE/DX = 0.0 ! ! D57 D(18,6,7,10) 124.6338 -DE/DX = 0.0 ! ! D58 D(18,6,7,11) -118.1483 -DE/DX = 0.0 ! ! D59 D(18,6,7,16) -0.0041 -DE/DX = 0.0 ! ! D60 D(18,6,7,22) 48.4049 -DE/DX = 0.0 ! ! D61 D(18,6,7,23) 66.231 -DE/DX = 0.0 ! ! D62 D(20,6,7,10) 76.2262 -DE/DX = 0.0 ! ! D63 D(20,6,7,11) -166.5558 -DE/DX = 0.0 ! ! D64 D(20,6,7,16) -48.4116 -DE/DX = 0.0 ! ! D65 D(20,6,7,22) -0.0026 -DE/DX = 0.0 ! ! D66 D(20,6,7,23) 17.8235 -DE/DX = 0.0 ! ! D67 D(21,6,7,10) 58.4056 -DE/DX = 0.0 ! ! D68 D(21,6,7,11) 175.6235 -DE/DX = 0.0 ! ! D69 D(21,6,7,16) -66.2322 -DE/DX = 0.0 ! ! D70 D(21,6,7,22) -17.8232 -DE/DX = 0.0 ! ! D71 D(21,6,7,23) 0.0029 -DE/DX = 0.0 ! ! D72 D(7,6,18,1) -66.1998 -DE/DX = 0.0 ! ! D73 D(7,6,18,14) 32.3825 -DE/DX = 0.0 ! ! D74 D(7,6,18,19) -170.5204 -DE/DX = 0.0 ! ! D75 D(8,6,18,1) 58.6734 -DE/DX = 0.0 ! ! D76 D(8,6,18,14) 157.2557 -DE/DX = 0.0 ! ! D77 D(8,6,18,19) -45.6471 -DE/DX = 0.0 ! ! D78 D(9,6,18,1) 174.5074 -DE/DX = 0.0 ! ! D79 D(9,6,18,14) -86.9104 -DE/DX = 0.0 ! ! D80 D(9,6,18,19) 70.1868 -DE/DX = 0.0 ! ! D81 D(7,6,20,1) 114.7049 -DE/DX = 0.0 ! ! D82 D(7,6,20,14) 88.8945 -DE/DX = 0.0 ! ! D83 D(7,6,20,19) 149.0369 -DE/DX = 0.0 ! ! D84 D(7,6,20,22) 0.0054 -DE/DX = 0.0 ! ! D85 D(9,6,20,1) -28.1316 -DE/DX = 0.0 ! ! D86 D(9,6,20,14) -53.942 -DE/DX = 0.0 ! ! D87 D(9,6,20,19) 6.2005 -DE/DX = 0.0 ! ! D88 D(9,6,20,22) -142.8311 -DE/DX = 0.0 ! ! D89 D(6,7,16,2) 66.2303 -DE/DX = 0.0 ! ! D90 D(6,7,16,12) -32.3829 -DE/DX = 0.0 ! ! D91 D(6,7,16,17) 170.5252 -DE/DX = 0.0 ! ! D92 D(10,7,16,2) -58.6405 -DE/DX = 0.0 ! ! D93 D(10,7,16,12) -157.2537 -DE/DX = 0.0 ! ! D94 D(10,7,16,17) 45.6544 -DE/DX = 0.0 ! ! D95 D(11,7,16,2) -174.486 -DE/DX = 0.0 ! ! D96 D(11,7,16,12) 86.9008 -DE/DX = 0.0 ! ! D97 D(11,7,16,17) -70.1911 -DE/DX = 0.0 ! ! D98 D(6,7,22,2) -114.7194 -DE/DX = 0.0 ! ! D99 D(6,7,22,12) -88.8826 -DE/DX = 0.0 ! ! D100 D(6,7,22,17) -149.0283 -DE/DX = 0.0 ! ! D101 D(6,7,22,20) 0.0054 -DE/DX = 0.0 ! ! D102 D(11,7,22,2) 28.1111 -DE/DX = 0.0 ! ! D103 D(11,7,22,12) 53.9479 -DE/DX = 0.0 ! ! D104 D(11,7,22,17) -6.1978 -DE/DX = 0.0 ! ! D105 D(11,7,22,20) 142.8359 -DE/DX = 0.0 ! ! D106 D(2,12,14,1) 0.0079 -DE/DX = 0.0 ! ! D107 D(2,12,14,15) 90.3888 -DE/DX = 0.0 ! ! D108 D(2,12,14,18) -75.2581 -DE/DX = 0.0 ! ! D109 D(2,12,14,20) -29.1541 -DE/DX = 0.0 ! ! D110 D(13,12,14,1) -90.3882 -DE/DX = 0.0 ! ! D111 D(13,12,14,15) -0.0073 -DE/DX = 0.0 ! ! D112 D(13,12,14,18) -165.6541 -DE/DX = 0.0 ! ! D113 D(13,12,14,20) -119.5502 -DE/DX = 0.0 ! ! D114 D(16,12,14,1) 75.2565 -DE/DX = 0.0 ! ! D115 D(16,12,14,15) 165.6374 -DE/DX = 0.0 ! ! D116 D(16,12,14,18) -0.0094 -DE/DX = 0.0 ! ! D117 D(16,12,14,20) 46.0945 -DE/DX = 0.0 ! ! D118 D(22,12,14,1) 29.1679 -DE/DX = 0.0 ! ! D119 D(22,12,14,15) 119.5488 -DE/DX = 0.0 ! ! D120 D(22,12,14,18) -46.098 -DE/DX = 0.0 ! ! D121 D(22,12,14,20) 0.0059 -DE/DX = 0.0 ! ! D122 D(13,12,16,7) -160.0077 -DE/DX = 0.0 ! ! D123 D(13,12,16,17) -3.4974 -DE/DX = 0.0 ! ! D124 D(13,12,16,23) 98.1612 -DE/DX = 0.0 ! ! D125 D(14,12,16,7) 34.4249 -DE/DX = 0.0 ! ! D126 D(14,12,16,17) -169.0649 -DE/DX = 0.0 ! ! D127 D(14,12,16,23) -67.4063 -DE/DX = 0.0 ! ! D128 D(13,12,22,7) -144.8293 -DE/DX = 0.0 ! ! D129 D(13,12,22,10) -136.6939 -DE/DX = 0.0 ! ! D130 D(13,12,22,17) -80.5863 -DE/DX = 0.0 ! ! D131 D(13,12,22,20) 122.9239 -DE/DX = 0.0 ! ! D132 D(13,12,22,23) -103.7309 -DE/DX = 0.0 ! ! D133 D(14,12,22,7) 92.2347 -DE/DX = 0.0 ! ! D134 D(14,12,22,10) 100.3702 -DE/DX = 0.0 ! ! D135 D(14,12,22,17) 156.4777 -DE/DX = 0.0 ! ! D136 D(14,12,22,20) -0.012 -DE/DX = 0.0 ! ! D137 D(14,12,22,23) 133.3332 -DE/DX = 0.0 ! ! D138 D(12,14,18,6) -34.4095 -DE/DX = 0.0 ! ! D139 D(12,14,18,19) 169.0709 -DE/DX = 0.0 ! ! D140 D(12,14,18,21) 67.4234 -DE/DX = 0.0 ! ! D141 D(15,14,18,6) 160.0207 -DE/DX = 0.0 ! ! D142 D(15,14,18,19) 3.5011 -DE/DX = 0.0 ! ! D143 D(15,14,18,21) -98.1464 -DE/DX = 0.0 ! ! D144 D(12,14,20,6) -92.2326 -DE/DX = 0.0 ! ! D145 D(12,14,20,8) -100.372 -DE/DX = 0.0 ! ! D146 D(12,14,20,19) -156.4739 -DE/DX = 0.0 ! ! D147 D(12,14,20,21) -133.3523 -DE/DX = 0.0 ! ! D148 D(12,14,20,22) -0.012 -DE/DX = 0.0 ! ! D149 D(15,14,20,6) 144.8362 -DE/DX = 0.0 ! ! D150 D(15,14,20,8) 136.6968 -DE/DX = 0.0 ! ! D151 D(15,14,20,19) 80.5949 -DE/DX = 0.0 ! ! D152 D(15,14,20,21) 103.7165 -DE/DX = 0.0 ! ! D153 D(15,14,20,22) -122.9432 -DE/DX = 0.0 ! ! D154 D(22,16,17,2) -29.439 -DE/DX = 0.0 ! ! D155 D(22,16,23,7) 115.4126 -DE/DX = 0.0 ! ! D156 D(20,18,19,1) 29.4351 -DE/DX = 0.0 ! ! D157 D(20,18,21,6) -115.39 -DE/DX = 0.0 ! ! D158 D(1,20,22,2) 0.0125 -DE/DX = 0.0 ! ! D159 D(1,20,22,7) -130.4395 -DE/DX = 0.0 ! ! D160 D(1,20,22,10) -151.5449 -DE/DX = 0.0 ! ! D161 D(1,20,22,12) -76.8776 -DE/DX = 0.0 ! ! D162 D(1,20,22,16) -100.8744 -DE/DX = 0.0 ! ! D163 D(1,20,22,17) -99.4701 -DE/DX = 0.0 ! ! D164 D(1,20,22,23) 156.2203 -DE/DX = 0.0 ! ! D165 D(6,20,22,2) 130.449 -DE/DX = 0.0 ! ! D166 D(6,20,22,7) -0.003 -DE/DX = 0.0 ! ! D167 D(6,20,22,10) -21.1084 -DE/DX = 0.0 ! ! D168 D(6,20,22,12) 53.5589 -DE/DX = 0.0 ! ! D169 D(6,20,22,16) 29.5621 -DE/DX = 0.0 ! ! D170 D(6,20,22,17) 30.9664 -DE/DX = 0.0 ! ! D171 D(6,20,22,23) -73.3433 -DE/DX = 0.0 ! ! D172 D(8,20,22,2) 151.5468 -DE/DX = 0.0 ! ! D173 D(8,20,22,7) 21.0948 -DE/DX = 0.0 ! ! D174 D(8,20,22,10) -0.0106 -DE/DX = 0.0 ! ! D175 D(8,20,22,12) 74.6567 -DE/DX = 0.0 ! ! D176 D(8,20,22,16) 50.6599 -DE/DX = 0.0 ! ! D177 D(8,20,22,17) 52.0642 -DE/DX = 0.0 ! ! D178 D(8,20,22,23) -52.2455 -DE/DX = 0.0 ! ! D179 D(14,20,22,2) 76.8961 -DE/DX = 0.0 ! ! D180 D(14,20,22,7) -53.5558 -DE/DX = 0.0 ! ! D181 D(14,20,22,10) -74.6612 -DE/DX = 0.0 ! ! D182 D(14,20,22,12) 0.0061 -DE/DX = 0.0 ! ! D183 D(14,20,22,16) -23.9907 -DE/DX = 0.0 ! ! D184 D(14,20,22,17) -22.5865 -DE/DX = 0.0 ! ! D185 D(14,20,22,23) -126.8961 -DE/DX = 0.0 ! ! D186 D(18,20,22,2) 100.8971 -DE/DX = 0.0 ! ! D187 D(18,20,22,7) -29.5549 -DE/DX = 0.0 ! ! D188 D(18,20,22,10) -50.6603 -DE/DX = 0.0 ! ! D189 D(18,20,22,12) 24.007 -DE/DX = 0.0 ! ! D190 D(18,20,22,16) 0.0102 -DE/DX = 0.0 ! ! D191 D(18,20,22,17) 1.4145 -DE/DX = 0.0 ! ! D192 D(18,20,22,23) -102.8952 -DE/DX = 0.0 ! ! D193 D(19,20,22,2) 99.4996 -DE/DX = 0.0 ! ! D194 D(19,20,22,7) -30.9524 -DE/DX = 0.0 ! ! D195 D(19,20,22,10) -52.0578 -DE/DX = 0.0 ! ! D196 D(19,20,22,12) 22.6095 -DE/DX = 0.0 ! ! D197 D(19,20,22,16) -1.3873 -DE/DX = 0.0 ! ! D198 D(19,20,22,17) 0.017 -DE/DX = 0.0 ! ! D199 D(19,20,22,23) -104.2927 -DE/DX = 0.0 ! ! D200 D(21,20,22,2) -156.2223 -DE/DX = 0.0 ! ! D201 D(21,20,22,7) 73.3258 -DE/DX = 0.0 ! ! D202 D(21,20,22,10) 52.2203 -DE/DX = 0.0 ! ! D203 D(21,20,22,12) 126.8876 -DE/DX = 0.0 ! ! D204 D(21,20,22,16) 102.8909 -DE/DX = 0.0 ! ! D205 D(21,20,22,17) 104.2951 -DE/DX = 0.0 ! ! D206 D(21,20,22,23) -0.0145 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-269|Freq|RHF|3-21G|C10H10O3|NF710|14-Mar-2013|0||#N Geom =AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Endo TS HF 3- 21G op freq||0,1|C,1.455907,-1.146851,-0.221757|C,1.455493,1.147029,-0 .221713|O,2.002472,0.000215,0.351988|O,1.868343,2.240219,0.012629|O,1. 86917,-2.239801,0.012526|C,-2.377775,-0.780041,-0.523086|C,-2.377679,0 .780052,-0.52311|H,-2.340863,-1.169025,-1.531702|H,-3.307865,-1.129346 ,-0.087083|H,-2.340667,1.169011,-1.531753|H,-3.307736,1.129416,-0.0870 83|C,-0.81726,0.69781,1.433898|H,-0.273021,1.225745,2.191972|C,-0.8172 86,-0.69828,1.433782|H,-0.272965,-1.226348,2.191707|C,-1.253662,1.3599 96,0.315831|H,-1.092884,2.419097,0.238518|C,-1.253885,-1.360344,0.3157 07|H,-1.093183,-2.419432,0.238385|C,0.345472,-0.685106,-1.085736|H,-0. 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.00000505,0.00002390,-0.00000518,0.00004684,0.00000133,-0.00000265,-0. 00000069,-0.00002487,-0.00005987,-0.00001343,0.00000908,0.00001721,0.0 0002143,0.00003911,0.00006794,-0.00005326,0.00000422,-0.00000856,0.000 00707,0.00001141,-0.00003868,0.00001980,-0.00000394,0.00000392,0.00000 208|||@ When I told the people of Northern Ireland that I was an atheist, a woman in the audience stood up and said, "Yes, but is it the God of the Catholics or the God of the Protestants in whom you don't believe?" -- Quentin Crisp Job cpu time: 0 days 0 hours 0 minutes 31.0 seconds. 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