Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/64975/Gau-13048.inp -scrdir=/home/scan-user-1/run/64975/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 13049. 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. 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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: EM64L-G09RevC.01 23-Sep-2011 30-Oct-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2851587.cx1b/rwf --------------------------------------- # opt=(calcfc,ts,modredundant) freq am1 --------------------------------------- 1/5=1,10=4,14=-1,18=120,26=1,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=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=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,14=-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 opt+freq ------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.3105 -1.36107 0.30902 C 1.31152 1.36012 0.30865 C -0.28027 -0.70029 -1.03491 H 0.165 -1.35753 -1.78536 C -0.27928 0.6991 -1.03544 H 0.16684 1.35486 -1.78669 H 1.16154 2.4466 0.19656 H 1.16008 -2.44754 0.19745 C 2.40334 0.76035 -0.50854 H 2.35346 1.1435 -1.56239 H 3.37979 1.1271 -0.0834 C 2.40243 -0.76227 -0.50877 H 2.35129 -1.14502 -1.5627 H 3.37878 -1.13031 -0.08449 C 0.82983 -0.70299 1.42828 H 0.30522 -1.25113 2.22579 C 0.83005 0.7026 1.42796 H 0.30616 1.25135 2.22553 C -1.46538 -1.13864 -0.24497 O -1.9465 -2.21896 0.05596 O -2.15177 0.0013 0.21901 C -1.46343 1.13983 -0.24548 O -1.94222 2.22113 0.05565 The following ModRedundant input section has been read: B 1 3 D B 2 5 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.1848 calculate D2E/DX2 analytically ! ! R2 R(1,4) 2.3872 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.1025 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.4898 calculate D2E/DX2 analytically ! ! R5 R(1,15) 1.3845 calculate D2E/DX2 analytically ! ! R6 R(1,19) 2.8393 calculate D2E/DX2 analytically ! ! R7 R(2,5) 2.185 calculate D2E/DX2 analytically ! ! R8 R(2,6) 2.3876 calculate D2E/DX2 analytically ! ! R9 R(2,7) 1.1025 calculate D2E/DX2 analytically ! ! R10 R(2,9) 1.4898 calculate D2E/DX2 analytically ! ! R11 R(2,17) 1.3846 calculate D2E/DX2 analytically ! ! R12 R(2,22) 2.8383 calculate D2E/DX2 analytically ! ! R13 R(3,4) 1.0924 calculate D2E/DX2 analytically ! ! R14 R(3,5) 1.3994 calculate D2E/DX2 analytically ! ! R15 R(3,8) 2.578 calculate D2E/DX2 analytically ! ! R16 R(3,12) 2.7345 calculate D2E/DX2 analytically ! ! R17 R(3,13) 2.7206 calculate D2E/DX2 analytically ! ! R18 R(3,15) 2.7018 calculate D2E/DX2 analytically ! ! R19 R(3,19) 1.4902 calculate D2E/DX2 analytically ! ! R20 R(4,12) 2.6439 calculate D2E/DX2 analytically ! ! R21 R(5,6) 1.0924 calculate D2E/DX2 analytically ! ! R22 R(5,7) 2.5783 calculate D2E/DX2 analytically ! ! R23 R(5,9) 2.7346 calculate D2E/DX2 analytically ! ! R24 R(5,10) 2.7215 calculate D2E/DX2 analytically ! ! R25 R(5,17) 2.7017 calculate D2E/DX2 analytically ! ! R26 R(5,22) 1.4901 calculate D2E/DX2 analytically ! ! R27 R(6,9) 2.6437 calculate D2E/DX2 analytically ! ! R28 R(9,10) 1.1224 calculate D2E/DX2 analytically ! ! R29 R(9,11) 1.1264 calculate D2E/DX2 analytically ! ! R30 R(9,12) 1.5226 calculate D2E/DX2 analytically ! ! R31 R(12,13) 1.1224 calculate D2E/DX2 analytically ! ! R32 R(12,14) 1.1264 calculate D2E/DX2 analytically ! ! R33 R(15,16) 1.1008 calculate D2E/DX2 analytically ! ! R34 R(15,17) 1.4056 calculate D2E/DX2 analytically ! ! R35 R(17,18) 1.1008 calculate D2E/DX2 analytically ! ! R36 R(19,20) 1.2203 calculate D2E/DX2 analytically ! ! R37 R(19,21) 1.4092 calculate D2E/DX2 analytically ! ! R38 R(21,22) 1.4092 calculate D2E/DX2 analytically ! ! R39 R(22,23) 1.2203 calculate D2E/DX2 analytically ! ! A1 A(4,1,8) 81.2112 calculate D2E/DX2 analytically ! ! A2 A(4,1,15) 122.8175 calculate D2E/DX2 analytically ! ! A3 A(4,1,19) 50.1765 calculate D2E/DX2 analytically ! ! A4 A(8,1,12) 116.1376 calculate D2E/DX2 analytically ! ! A5 A(8,1,15) 120.189 calculate D2E/DX2 analytically ! ! A6 A(8,1,19) 85.6453 calculate D2E/DX2 analytically ! ! A7 A(12,1,15) 120.4744 calculate D2E/DX2 analytically ! ! A8 A(12,1,19) 125.3062 calculate D2E/DX2 analytically ! ! A9 A(15,1,19) 77.3544 calculate D2E/DX2 analytically ! ! A10 A(6,2,7) 81.2417 calculate D2E/DX2 analytically ! ! A11 A(6,2,17) 122.7995 calculate D2E/DX2 analytically ! ! A12 A(6,2,22) 50.1914 calculate D2E/DX2 analytically ! ! A13 A(7,2,9) 116.1457 calculate D2E/DX2 analytically ! ! A14 A(7,2,17) 120.1908 calculate D2E/DX2 analytically ! ! A15 A(7,2,22) 85.6207 calculate D2E/DX2 analytically ! ! A16 A(9,2,17) 120.4702 calculate D2E/DX2 analytically ! ! A17 A(9,2,22) 125.3214 calculate D2E/DX2 analytically ! ! A18 A(17,2,22) 77.3494 calculate D2E/DX2 analytically ! ! A19 A(1,3,5) 107.5878 calculate D2E/DX2 analytically ! ! A20 A(1,3,13) 50.6247 calculate D2E/DX2 analytically ! ! A21 A(4,3,5) 126.9471 calculate D2E/DX2 analytically ! ! A22 A(4,3,8) 72.1154 calculate D2E/DX2 analytically ! ! A23 A(4,3,13) 51.2528 calculate D2E/DX2 analytically ! ! A24 A(4,3,15) 117.2719 calculate D2E/DX2 analytically ! ! A25 A(4,3,19) 120.7527 calculate D2E/DX2 analytically ! ! A26 A(5,3,8) 132.6514 calculate D2E/DX2 analytically ! ! A27 A(5,3,12) 91.2633 calculate D2E/DX2 analytically ! ! A28 A(5,3,13) 99.3644 calculate D2E/DX2 analytically ! ! A29 A(5,3,15) 90.0605 calculate D2E/DX2 analytically ! ! A30 A(5,3,19) 107.153 calculate D2E/DX2 analytically ! ! A31 A(8,3,12) 49.0458 calculate D2E/DX2 analytically ! ! A32 A(8,3,13) 56.0492 calculate D2E/DX2 analytically ! ! A33 A(8,3,15) 48.2375 calculate D2E/DX2 analytically ! ! A34 A(8,3,19) 89.5163 calculate D2E/DX2 analytically ! ! A35 A(12,3,15) 54.6527 calculate D2E/DX2 analytically ! ! A36 A(12,3,19) 132.1865 calculate D2E/DX2 analytically ! ! A37 A(13,3,15) 77.2481 calculate D2E/DX2 analytically ! ! A38 A(13,3,19) 145.4885 calculate D2E/DX2 analytically ! ! A39 A(15,3,19) 80.9777 calculate D2E/DX2 analytically ! ! A40 A(2,5,3) 107.6262 calculate D2E/DX2 analytically ! ! A41 A(2,5,10) 50.6089 calculate D2E/DX2 analytically ! ! A42 A(3,5,6) 126.9291 calculate D2E/DX2 analytically ! ! A43 A(3,5,7) 132.6865 calculate D2E/DX2 analytically ! ! A44 A(3,5,9) 91.3189 calculate D2E/DX2 analytically ! ! A45 A(3,5,10) 99.442 calculate D2E/DX2 analytically ! ! A46 A(3,5,17) 90.0707 calculate D2E/DX2 analytically ! ! A47 A(3,5,22) 107.1574 calculate D2E/DX2 analytically ! ! A48 A(6,5,7) 72.1538 calculate D2E/DX2 analytically ! ! A49 A(6,5,10) 51.2275 calculate D2E/DX2 analytically ! ! A50 A(6,5,17) 117.2949 calculate D2E/DX2 analytically ! ! A51 A(6,5,22) 120.7665 calculate D2E/DX2 analytically ! ! A52 A(7,5,9) 49.0449 calculate D2E/DX2 analytically ! ! A53 A(7,5,10) 56.0298 calculate D2E/DX2 analytically ! ! A54 A(7,5,17) 48.238 calculate D2E/DX2 analytically ! ! A55 A(7,5,22) 89.4444 calculate D2E/DX2 analytically ! ! A56 A(9,5,17) 54.6527 calculate D2E/DX2 analytically ! ! A57 A(9,5,22) 132.1285 calculate D2E/DX2 analytically ! ! A58 A(10,5,17) 77.239 calculate D2E/DX2 analytically ! ! A59 A(10,5,22) 145.3961 calculate D2E/DX2 analytically ! ! A60 A(17,5,22) 80.9403 calculate D2E/DX2 analytically ! ! A61 A(2,9,10) 110.1817 calculate D2E/DX2 analytically ! ! A62 A(2,9,11) 107.2893 calculate D2E/DX2 analytically ! ! A63 A(2,9,12) 113.7169 calculate D2E/DX2 analytically ! ! A64 A(5,9,11) 158.5058 calculate D2E/DX2 analytically ! ! A65 A(5,9,12) 88.6813 calculate D2E/DX2 analytically ! ! A66 A(6,9,10) 55.3692 calculate D2E/DX2 analytically ! ! A67 A(6,9,11) 147.4205 calculate D2E/DX2 analytically ! ! A68 A(6,9,12) 102.9618 calculate D2E/DX2 analytically ! ! A69 A(10,9,11) 106.3654 calculate D2E/DX2 analytically ! ! A70 A(10,9,12) 109.9491 calculate D2E/DX2 analytically ! ! A71 A(11,9,12) 109.0369 calculate D2E/DX2 analytically ! ! A72 A(1,12,9) 113.7207 calculate D2E/DX2 analytically ! ! A73 A(1,12,13) 110.179 calculate D2E/DX2 analytically ! ! A74 A(1,12,14) 107.2898 calculate D2E/DX2 analytically ! ! A75 A(3,12,9) 88.7365 calculate D2E/DX2 analytically ! ! A76 A(3,12,14) 158.4761 calculate D2E/DX2 analytically ! ! A77 A(4,12,9) 103.0455 calculate D2E/DX2 analytically ! ! A78 A(4,12,13) 55.34 calculate D2E/DX2 analytically ! ! A79 A(4,12,14) 147.3374 calculate D2E/DX2 analytically ! ! A80 A(9,12,13) 109.9479 calculate D2E/DX2 analytically ! ! A81 A(9,12,14) 109.0363 calculate D2E/DX2 analytically ! ! A82 A(13,12,14) 106.3653 calculate D2E/DX2 analytically ! ! A83 A(1,15,16) 120.9617 calculate D2E/DX2 analytically ! ! A84 A(1,15,17) 118.3645 calculate D2E/DX2 analytically ! ! A85 A(3,15,16) 117.7231 calculate D2E/DX2 analytically ! ! A86 A(3,15,17) 89.9344 calculate D2E/DX2 analytically ! ! A87 A(16,15,17) 119.8813 calculate D2E/DX2 analytically ! ! A88 A(2,17,15) 118.3682 calculate D2E/DX2 analytically ! ! A89 A(2,17,18) 120.9645 calculate D2E/DX2 analytically ! ! A90 A(5,17,15) 89.9343 calculate D2E/DX2 analytically ! ! A91 A(5,17,18) 117.7668 calculate D2E/DX2 analytically ! ! A92 A(15,17,18) 119.8855 calculate D2E/DX2 analytically ! ! A93 A(1,19,20) 105.5445 calculate D2E/DX2 analytically ! ! A94 A(1,19,21) 118.3802 calculate D2E/DX2 analytically ! ! A95 A(3,19,20) 134.8047 calculate D2E/DX2 analytically ! ! A96 A(3,19,21) 108.9015 calculate D2E/DX2 analytically ! ! A97 A(20,19,21) 116.289 calculate D2E/DX2 analytically ! ! A98 A(19,21,22) 107.8851 calculate D2E/DX2 analytically ! ! A99 A(2,22,21) 118.419 calculate D2E/DX2 analytically ! ! A100 A(2,22,23) 105.465 calculate D2E/DX2 analytically ! ! A101 A(5,22,21) 108.9018 calculate D2E/DX2 analytically ! ! A102 A(5,22,23) 134.8039 calculate D2E/DX2 analytically ! ! A103 A(21,22,23) 116.29 calculate D2E/DX2 analytically ! ! D1 D(8,1,12,9) 169.5827 calculate D2E/DX2 analytically ! ! D2 D(8,1,12,13) 45.6304 calculate D2E/DX2 analytically ! ! D3 D(8,1,12,14) -69.7603 calculate D2E/DX2 analytically ! ! D4 D(15,1,12,9) -30.5877 calculate D2E/DX2 analytically ! ! D5 D(15,1,12,13) -154.54 calculate D2E/DX2 analytically ! ! D6 D(15,1,12,14) 90.0693 calculate D2E/DX2 analytically ! ! D7 D(19,1,12,9) 65.4671 calculate D2E/DX2 analytically ! ! D8 D(19,1,12,13) -58.4852 calculate D2E/DX2 analytically ! ! D9 D(19,1,12,14) -173.8759 calculate D2E/DX2 analytically ! ! D10 D(4,1,15,16) 100.3009 calculate D2E/DX2 analytically ! ! D11 D(4,1,15,17) -69.4911 calculate D2E/DX2 analytically ! ! D12 D(8,1,15,16) 0.8134 calculate D2E/DX2 analytically ! ! D13 D(8,1,15,17) -168.9785 calculate D2E/DX2 analytically ! ! D14 D(12,1,15,16) -158.2016 calculate D2E/DX2 analytically ! ! D15 D(12,1,15,17) 32.0065 calculate D2E/DX2 analytically ! ! D16 D(19,1,15,16) 78.0718 calculate D2E/DX2 analytically ! ! D17 D(19,1,15,17) -91.7201 calculate D2E/DX2 analytically ! ! D18 D(4,1,19,20) 105.6902 calculate D2E/DX2 analytically ! ! D19 D(4,1,19,21) -122.027 calculate D2E/DX2 analytically ! ! D20 D(8,1,19,20) 23.5078 calculate D2E/DX2 analytically ! ! D21 D(8,1,19,21) 155.7906 calculate D2E/DX2 analytically ! ! D22 D(12,1,19,20) 142.6807 calculate D2E/DX2 analytically ! ! D23 D(12,1,19,21) -85.0365 calculate D2E/DX2 analytically ! ! D24 D(15,1,19,20) -98.7638 calculate D2E/DX2 analytically ! ! D25 D(15,1,19,21) 33.519 calculate D2E/DX2 analytically ! ! D26 D(7,2,9,10) -45.5615 calculate D2E/DX2 analytically ! ! D27 D(7,2,9,11) 69.8304 calculate D2E/DX2 analytically ! ! D28 D(7,2,9,12) -169.5145 calculate D2E/DX2 analytically ! ! D29 D(17,2,9,10) 154.5916 calculate D2E/DX2 analytically ! ! D30 D(17,2,9,11) -90.0166 calculate D2E/DX2 analytically ! ! D31 D(17,2,9,12) 30.6385 calculate D2E/DX2 analytically ! ! D32 D(22,2,9,10) 58.5369 calculate D2E/DX2 analytically ! ! D33 D(22,2,9,11) 173.9288 calculate D2E/DX2 analytically ! ! D34 D(22,2,9,12) -65.4162 calculate D2E/DX2 analytically ! ! D35 D(6,2,17,15) 69.4642 calculate D2E/DX2 analytically ! ! D36 D(6,2,17,18) -100.3964 calculate D2E/DX2 analytically ! ! D37 D(7,2,17,15) 168.9826 calculate D2E/DX2 analytically ! ! D38 D(7,2,17,18) -0.878 calculate D2E/DX2 analytically ! ! D39 D(9,2,17,15) -31.9832 calculate D2E/DX2 analytically ! ! D40 D(9,2,17,18) 158.1562 calculate D2E/DX2 analytically ! ! D41 D(22,2,17,15) 91.7577 calculate D2E/DX2 analytically ! ! D42 D(22,2,17,18) -78.1029 calculate D2E/DX2 analytically ! ! D43 D(6,2,22,21) 121.9981 calculate D2E/DX2 analytically ! ! D44 D(6,2,22,23) -105.7622 calculate D2E/DX2 analytically ! ! D45 D(7,2,22,21) -155.7588 calculate D2E/DX2 analytically ! ! D46 D(7,2,22,23) -23.5191 calculate D2E/DX2 analytically ! ! D47 D(9,2,22,21) 85.0723 calculate D2E/DX2 analytically ! ! D48 D(9,2,22,23) -142.688 calculate D2E/DX2 analytically ! ! D49 D(17,2,22,21) -33.4765 calculate D2E/DX2 analytically ! ! D50 D(17,2,22,23) 98.7632 calculate D2E/DX2 analytically ! ! D51 D(12,3,4,1) 30.7114 calculate D2E/DX2 analytically ! ! D52 D(1,3,5,2) -0.0302 calculate D2E/DX2 analytically ! ! D53 D(1,3,5,6) 99.4923 calculate D2E/DX2 analytically ! ! D54 D(1,3,5,7) -0.394 calculate D2E/DX2 analytically ! ! D55 D(1,3,5,9) 29.0655 calculate D2E/DX2 analytically ! ! D56 D(1,3,5,10) 51.4944 calculate D2E/DX2 analytically ! ! D57 D(1,3,5,17) -25.5784 calculate D2E/DX2 analytically ! ! D58 D(1,3,5,22) -106.115 calculate D2E/DX2 analytically ! ! D59 D(4,3,5,2) -99.5081 calculate D2E/DX2 analytically ! ! D60 D(4,3,5,6) 0.0143 calculate D2E/DX2 analytically ! ! D61 D(4,3,5,7) -99.872 calculate D2E/DX2 analytically ! ! D62 D(4,3,5,9) -70.4124 calculate D2E/DX2 analytically ! ! D63 D(4,3,5,10) -47.9836 calculate D2E/DX2 analytically ! ! D64 D(4,3,5,17) -125.0563 calculate D2E/DX2 analytically ! ! D65 D(4,3,5,22) 154.407 calculate D2E/DX2 analytically ! ! D66 D(8,3,5,2) 0.3019 calculate D2E/DX2 analytically ! ! D67 D(8,3,5,6) 99.8244 calculate D2E/DX2 analytically ! ! D68 D(8,3,5,7) -0.0619 calculate D2E/DX2 analytically ! ! D69 D(8,3,5,9) 29.3976 calculate D2E/DX2 analytically ! ! D70 D(8,3,5,10) 51.8265 calculate D2E/DX2 analytically ! ! D71 D(8,3,5,17) -25.2463 calculate D2E/DX2 analytically ! ! D72 D(8,3,5,22) -105.7829 calculate D2E/DX2 analytically ! ! D73 D(12,3,5,2) -29.113 calculate D2E/DX2 analytically ! ! D74 D(12,3,5,6) 70.4094 calculate D2E/DX2 analytically ! ! D75 D(12,3,5,7) -29.4769 calculate D2E/DX2 analytically ! ! D76 D(12,3,5,9) -0.0173 calculate D2E/DX2 analytically ! ! D77 D(12,3,5,10) 22.4115 calculate D2E/DX2 analytically ! ! D78 D(12,3,5,17) -54.6612 calculate D2E/DX2 analytically ! ! D79 D(12,3,5,22) -135.1979 calculate D2E/DX2 analytically ! ! D80 D(13,3,5,2) -51.5517 calculate D2E/DX2 analytically ! ! D81 D(13,3,5,6) 47.9707 calculate D2E/DX2 analytically ! ! D82 D(13,3,5,7) -51.9156 calculate D2E/DX2 analytically ! ! D83 D(13,3,5,9) -22.456 calculate D2E/DX2 analytically ! ! D84 D(13,3,5,10) -0.0272 calculate D2E/DX2 analytically ! ! D85 D(13,3,5,17) -77.0999 calculate D2E/DX2 analytically ! ! D86 D(13,3,5,22) -157.6366 calculate D2E/DX2 analytically ! ! D87 D(15,3,5,2) 25.5314 calculate D2E/DX2 analytically ! ! D88 D(15,3,5,6) 125.0538 calculate D2E/DX2 analytically ! ! D89 D(15,3,5,7) 25.1675 calculate D2E/DX2 analytically ! ! D90 D(15,3,5,9) 54.6271 calculate D2E/DX2 analytically ! ! D91 D(15,3,5,10) 77.0559 calculate D2E/DX2 analytically ! ! D92 D(15,3,5,17) -0.0168 calculate D2E/DX2 analytically ! ! D93 D(15,3,5,22) -80.5535 calculate D2E/DX2 analytically ! ! D94 D(19,3,5,2) 106.1043 calculate D2E/DX2 analytically ! ! D95 D(19,3,5,6) -154.3732 calculate D2E/DX2 analytically ! ! D96 D(19,3,5,7) 105.7405 calculate D2E/DX2 analytically ! ! D97 D(19,3,5,9) 135.2 calculate D2E/DX2 analytically ! ! D98 D(19,3,5,10) 157.6289 calculate D2E/DX2 analytically ! ! D99 D(19,3,5,17) 80.5561 calculate D2E/DX2 analytically ! ! D100 D(19,3,5,22) 0.0194 calculate D2E/DX2 analytically ! ! D101 D(5,3,12,9) 0.0311 calculate D2E/DX2 analytically ! ! D102 D(5,3,12,14) 146.4701 calculate D2E/DX2 analytically ! ! D103 D(8,3,12,9) -151.395 calculate D2E/DX2 analytically ! ! D104 D(8,3,12,14) -4.956 calculate D2E/DX2 analytically ! ! D105 D(15,3,12,9) -89.1469 calculate D2E/DX2 analytically ! ! D106 D(15,3,12,14) 57.2921 calculate D2E/DX2 analytically ! ! D107 D(19,3,12,9) -114.6843 calculate D2E/DX2 analytically ! ! D108 D(19,3,12,14) 31.7547 calculate D2E/DX2 analytically ! ! D109 D(4,3,15,16) -103.1653 calculate D2E/DX2 analytically ! ! D110 D(4,3,15,17) 132.6258 calculate D2E/DX2 analytically ! ! D111 D(5,3,15,16) 124.2412 calculate D2E/DX2 analytically ! ! D112 D(5,3,15,17) 0.0323 calculate D2E/DX2 analytically ! ! D113 D(8,3,15,16) -80.6116 calculate D2E/DX2 analytically ! ! D114 D(8,3,15,17) 155.1795 calculate D2E/DX2 analytically ! ! D115 D(12,3,15,16) -144.2529 calculate D2E/DX2 analytically ! ! D116 D(12,3,15,17) 91.5382 calculate D2E/DX2 analytically ! ! D117 D(13,3,15,16) -136.1692 calculate D2E/DX2 analytically ! ! D118 D(13,3,15,17) 99.6219 calculate D2E/DX2 analytically ! ! D119 D(19,3,15,16) 16.8766 calculate D2E/DX2 analytically ! ! D120 D(19,3,15,17) -107.3323 calculate D2E/DX2 analytically ! ! D121 D(4,3,19,20) 22.6193 calculate D2E/DX2 analytically ! ! D122 D(4,3,19,21) -156.523 calculate D2E/DX2 analytically ! ! D123 D(5,3,19,20) 178.9157 calculate D2E/DX2 analytically ! ! D124 D(5,3,19,21) -0.2265 calculate D2E/DX2 analytically ! ! D125 D(8,3,19,20) -46.1338 calculate D2E/DX2 analytically ! ! D126 D(8,3,19,21) 134.7239 calculate D2E/DX2 analytically ! ! D127 D(12,3,19,20) -72.9722 calculate D2E/DX2 analytically ! ! D128 D(12,3,19,21) 107.8856 calculate D2E/DX2 analytically ! ! D129 D(13,3,19,20) -42.5408 calculate D2E/DX2 analytically ! ! D130 D(13,3,19,21) 138.3169 calculate D2E/DX2 analytically ! ! D131 D(15,3,19,20) -93.8292 calculate D2E/DX2 analytically ! ! D132 D(15,3,19,21) 87.0286 calculate D2E/DX2 analytically ! ! D133 D(9,5,6,2) -30.6976 calculate D2E/DX2 analytically ! ! D134 D(3,5,9,11) -146.272 calculate D2E/DX2 analytically ! ! D135 D(3,5,9,12) 0.0311 calculate D2E/DX2 analytically ! ! D136 D(7,5,9,11) 5.1282 calculate D2E/DX2 analytically ! ! D137 D(7,5,9,12) 151.4313 calculate D2E/DX2 analytically ! ! D138 D(17,5,9,11) -57.1209 calculate D2E/DX2 analytically ! ! D139 D(17,5,9,12) 89.1822 calculate D2E/DX2 analytically ! ! D140 D(22,5,9,11) -31.5199 calculate D2E/DX2 analytically ! ! D141 D(22,5,9,12) 114.7832 calculate D2E/DX2 analytically ! ! D142 D(3,5,17,15) 0.0323 calculate D2E/DX2 analytically ! ! D143 D(3,5,17,18) -124.197 calculate D2E/DX2 analytically ! ! D144 D(6,5,17,15) -132.5573 calculate D2E/DX2 analytically ! ! D145 D(6,5,17,18) 103.2134 calculate D2E/DX2 analytically ! ! D146 D(7,5,17,15) -155.1744 calculate D2E/DX2 analytically ! ! D147 D(7,5,17,18) 80.5963 calculate D2E/DX2 analytically ! ! D148 D(9,5,17,15) -91.5345 calculate D2E/DX2 analytically ! ! D149 D(9,5,17,18) 144.2361 calculate D2E/DX2 analytically ! ! D150 D(10,5,17,15) -99.6349 calculate D2E/DX2 analytically ! ! D151 D(10,5,17,18) 136.1358 calculate D2E/DX2 analytically ! ! D152 D(22,5,17,15) 107.4015 calculate D2E/DX2 analytically ! ! D153 D(22,5,17,18) -16.8278 calculate D2E/DX2 analytically ! ! D154 D(3,5,22,21) 0.1937 calculate D2E/DX2 analytically ! ! D155 D(3,5,22,23) -178.9891 calculate D2E/DX2 analytically ! ! D156 D(6,5,22,21) 156.4853 calculate D2E/DX2 analytically ! ! D157 D(6,5,22,23) -22.6976 calculate D2E/DX2 analytically ! ! D158 D(7,5,22,21) -134.7655 calculate D2E/DX2 analytically ! ! D159 D(7,5,22,23) 46.0517 calculate D2E/DX2 analytically ! ! D160 D(9,5,22,21) -107.9696 calculate D2E/DX2 analytically ! ! D161 D(9,5,22,23) 72.8476 calculate D2E/DX2 analytically ! ! D162 D(10,5,22,21) -138.3795 calculate D2E/DX2 analytically ! ! D163 D(10,5,22,23) 42.4377 calculate D2E/DX2 analytically ! ! D164 D(17,5,22,21) -87.0596 calculate D2E/DX2 analytically ! ! D165 D(17,5,22,23) 93.7575 calculate D2E/DX2 analytically ! ! D166 D(2,9,12,1) -0.0416 calculate D2E/DX2 analytically ! ! D167 D(2,9,12,3) 47.8976 calculate D2E/DX2 analytically ! ! D168 D(2,9,12,4) 66.5111 calculate D2E/DX2 analytically ! ! D169 D(2,9,12,13) 124.0357 calculate D2E/DX2 analytically ! ! D170 D(2,9,12,14) -119.7127 calculate D2E/DX2 analytically ! ! D171 D(5,9,12,1) -47.9552 calculate D2E/DX2 analytically ! ! D172 D(5,9,12,3) -0.0159 calculate D2E/DX2 analytically ! ! D173 D(5,9,12,4) 18.5975 calculate D2E/DX2 analytically ! ! D174 D(5,9,12,13) 76.1222 calculate D2E/DX2 analytically ! ! D175 D(5,9,12,14) -167.6262 calculate D2E/DX2 analytically ! ! D176 D(6,9,12,1) -66.5884 calculate D2E/DX2 analytically ! ! D177 D(6,9,12,3) -18.6492 calculate D2E/DX2 analytically ! ! D178 D(6,9,12,4) -0.0357 calculate D2E/DX2 analytically ! ! D179 D(6,9,12,13) 57.4889 calculate D2E/DX2 analytically ! ! D180 D(6,9,12,14) 173.7405 calculate D2E/DX2 analytically ! ! D181 D(10,9,12,1) -124.1206 calculate D2E/DX2 analytically ! ! D182 D(10,9,12,3) -76.1813 calculate D2E/DX2 analytically ! ! D183 D(10,9,12,4) -57.5679 calculate D2E/DX2 analytically ! ! D184 D(10,9,12,13) -0.0432 calculate D2E/DX2 analytically ! ! D185 D(10,9,12,14) 116.2083 calculate D2E/DX2 analytically ! ! D186 D(11,9,12,1) 119.6268 calculate D2E/DX2 analytically ! ! D187 D(11,9,12,3) 167.566 calculate D2E/DX2 analytically ! ! D188 D(11,9,12,4) -173.8205 calculate D2E/DX2 analytically ! ! D189 D(11,9,12,13) -116.2959 calculate D2E/DX2 analytically ! ! D190 D(11,9,12,14) -0.0443 calculate D2E/DX2 analytically ! ! D191 D(1,15,17,2) -0.0303 calculate D2E/DX2 analytically ! ! D192 D(1,15,17,5) 47.4859 calculate D2E/DX2 analytically ! ! D193 D(1,15,17,18) 169.943 calculate D2E/DX2 analytically ! ! D194 D(3,15,17,2) -47.5329 calculate D2E/DX2 analytically ! ! D195 D(3,15,17,5) -0.0167 calculate D2E/DX2 analytically ! ! D196 D(3,15,17,18) 122.4404 calculate D2E/DX2 analytically ! ! D197 D(16,15,17,2) -169.9358 calculate D2E/DX2 analytically ! ! D198 D(16,15,17,5) -122.4196 calculate D2E/DX2 analytically ! ! D199 D(16,15,17,18) 0.0375 calculate D2E/DX2 analytically ! ! D200 D(1,19,21,22) 53.6809 calculate D2E/DX2 analytically ! ! D201 D(3,19,21,22) 0.3471 calculate D2E/DX2 analytically ! ! D202 D(20,19,21,22) -178.9741 calculate D2E/DX2 analytically ! ! D203 D(19,21,22,2) -53.7177 calculate D2E/DX2 analytically ! ! D204 D(19,21,22,5) -0.335 calculate D2E/DX2 analytically ! ! D205 D(19,21,22,23) 179.0183 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 1.310499 -1.361074 0.309016 2 6 0 1.311517 1.360117 0.308645 3 6 0 -0.280274 -0.700289 -1.034910 4 1 0 0.165003 -1.357528 -1.785361 5 6 0 -0.279284 0.699103 -1.035445 6 1 0 0.166839 1.354862 -1.786686 7 1 0 1.161542 2.446596 0.196562 8 1 0 1.160077 -2.447543 0.197446 9 6 0 2.403340 0.760349 -0.508543 10 1 0 2.353455 1.143498 -1.562390 11 1 0 3.379790 1.127096 -0.083399 12 6 0 2.402427 -0.762273 -0.508771 13 1 0 2.351287 -1.145025 -1.562703 14 1 0 3.378775 -1.130308 -0.084488 15 6 0 0.829832 -0.702987 1.428284 16 1 0 0.305224 -1.251130 2.225792 17 6 0 0.830053 0.702596 1.427960 18 1 0 0.306157 1.251346 2.225532 19 6 0 -1.465377 -1.138639 -0.244968 20 8 0 -1.946503 -2.218961 0.055960 21 8 0 -2.151768 0.001300 0.219012 22 6 0 -1.463431 1.139828 -0.245481 23 8 0 -1.942224 2.221132 0.055649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.721191 0.000000 3 C 2.184796 2.929883 0.000000 4 H 2.387172 3.617313 1.092434 0.000000 5 C 2.929047 2.184986 1.399392 2.233718 0.000000 6 H 3.616107 2.387620 2.233545 2.712391 1.092432 7 H 3.812241 1.102493 3.673995 4.403688 2.578285 8 H 1.102492 3.812292 2.578024 2.471807 3.673304 9 C 2.522526 1.489831 3.100373 3.335539 2.734565 10 H 3.295876 2.152517 3.257962 3.330791 2.721484 11 H 3.259899 2.117959 4.200093 4.405098 3.805048 12 C 1.489847 2.522458 2.734511 2.643875 3.099126 13 H 2.152498 3.295270 2.720564 2.207843 3.255566 14 H 2.117986 3.260418 3.804847 3.643203 4.199102 15 C 1.384514 2.396249 2.701790 3.346332 3.044003 16 H 2.167186 3.392151 3.358335 4.015013 3.844571 17 C 2.396163 1.384560 3.044116 3.874511 2.701667 18 H 3.392119 2.167265 3.844901 4.786795 3.358822 19 C 2.839342 3.776428 1.490177 2.253633 2.325718 20 O 3.377583 4.846477 2.504532 2.931039 3.533537 21 O 3.721754 3.721392 2.359457 3.351321 2.359404 22 C 3.775800 2.838295 2.325745 3.355565 1.490129 23 O 4.845266 3.375231 3.533567 4.542745 2.504482 6 7 8 9 10 6 H 0.000000 7 H 2.472770 0.000000 8 H 4.402452 4.894139 0.000000 9 C 2.643678 2.209675 3.512078 0.000000 10 H 2.208228 2.492515 4.173338 1.122446 0.000000 11 H 3.643641 2.596167 4.217113 1.126368 1.800291 12 C 3.333644 3.511998 2.209595 1.522622 2.178181 13 H 3.327374 4.172559 2.492721 2.178167 2.288524 14 H 4.403417 4.217743 2.595615 2.169304 2.899253 15 C 3.874317 3.398094 2.160440 2.892850 3.830805 16 H 4.786473 4.303979 2.505267 3.990580 4.927455 17 C 3.346528 2.160500 3.398008 2.495719 3.384869 18 H 4.015970 2.505399 4.303962 3.480578 4.307135 19 C 3.355379 4.466493 2.966811 4.317708 4.639744 20 O 4.542441 5.607774 3.118190 5.302460 5.693402 21 O 3.351252 4.118009 4.118934 4.674880 4.977454 22 C 2.253738 2.965388 4.466342 3.894242 4.037683 23 O 2.931342 3.115133 5.607219 4.619104 4.715104 11 12 13 14 15 11 H 0.000000 12 C 2.169307 0.000000 13 H 2.899775 1.122447 0.000000 14 H 2.257404 1.126375 1.800297 0.000000 15 C 3.483773 2.495747 3.384705 2.994694 0.000000 16 H 4.521203 3.480672 4.307009 3.846909 1.100769 17 C 2.994255 2.892945 3.830394 3.484684 1.405583 18 H 3.846274 3.990667 4.927055 4.522107 2.174686 19 C 5.351196 3.895016 4.037746 4.846817 2.873595 20 O 6.291654 4.621045 4.716398 5.437231 3.448113 21 O 5.653053 4.674762 4.976552 5.653278 3.293675 22 C 4.845949 4.316499 4.637640 5.350364 3.384747 23 O 5.435079 5.300497 5.690722 6.290057 4.256629 16 17 18 19 20 16 H 0.000000 17 C 2.174633 0.000000 18 H 2.502476 1.100779 0.000000 19 C 3.041765 3.384942 3.867005 0.000000 20 O 3.273399 4.257598 4.671675 1.220301 0.000000 21 O 3.410653 3.293118 3.410298 1.409209 2.235683 22 C 3.866783 2.872568 3.041346 2.278468 3.406712 23 O 4.670883 3.445970 3.271711 3.406731 4.440095 21 22 23 21 O 0.000000 22 C 1.409187 0.000000 23 O 2.235677 1.220303 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 1.310499 -1.361074 0.309016 2 6 0 1.311517 1.360117 0.308645 3 6 0 -0.280274 -0.700289 -1.034910 4 1 0 0.165003 -1.357528 -1.785361 5 6 0 -0.279284 0.699103 -1.035445 6 1 0 0.166839 1.354862 -1.786686 7 1 0 1.161542 2.446596 0.196562 8 1 0 1.160077 -2.447543 0.197446 9 6 0 2.403340 0.760349 -0.508543 10 1 0 2.353455 1.143498 -1.562390 11 1 0 3.379790 1.127096 -0.083399 12 6 0 2.402427 -0.762273 -0.508771 13 1 0 2.351287 -1.145025 -1.562703 14 1 0 3.378775 -1.130308 -0.084488 15 6 0 0.829832 -0.702987 1.428284 16 1 0 0.305224 -1.251130 2.225792 17 6 0 0.830053 0.702596 1.427960 18 1 0 0.306157 1.251346 2.225532 19 6 0 -1.465377 -1.138639 -0.244968 20 8 0 -1.946503 -2.218961 0.055960 21 8 0 -2.151768 0.001300 0.219012 22 6 0 -1.463431 1.139828 -0.245481 23 8 0 -1.942224 2.221132 0.055649 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2582430 0.8601965 0.6515507 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8183348168 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Simple Huckel Guess. 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = -0.518444106729E-01 A.U. after 17 cycles Convg = 0.3567D-08 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.73D-02 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=3.70D-02 LinEq1: Iter= 2 NonCon= 69 RMS=6.09D-04 Max=7.00D-03 LinEq1: Iter= 3 NonCon= 69 RMS=1.13D-04 Max=1.91D-03 LinEq1: Iter= 4 NonCon= 69 RMS=2.63D-05 Max=3.67D-04 LinEq1: Iter= 5 NonCon= 39 RMS=5.78D-06 Max=7.65D-05 LinEq1: Iter= 6 NonCon= 9 RMS=1.29D-06 Max=2.06D-05 LinEq1: Iter= 7 NonCon= 0 RMS=2.60D-07 Max=3.37D-06 Linear equations converged to 1.000D-06 1.000D-05 after 7 iterations. 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55434 -1.45865 -1.44245 -1.36801 -1.23290 Alpha occ. eigenvalues -- -1.19207 -1.18463 -0.97032 -0.89474 -0.86828 Alpha occ. eigenvalues -- -0.83278 -0.81271 -0.68163 -0.66098 -0.64719 Alpha occ. eigenvalues -- -0.64422 -0.62991 -0.60013 -0.58746 -0.57202 Alpha occ. eigenvalues -- -0.55303 -0.54748 -0.54215 -0.53036 -0.52352 Alpha occ. eigenvalues -- -0.47900 -0.47251 -0.45814 -0.45368 -0.44521 Alpha occ. eigenvalues -- -0.43026 -0.42426 -0.37002 -0.34425 Alpha virt. eigenvalues -- -0.03672 -0.01961 0.02984 0.05487 0.06782 Alpha virt. eigenvalues -- 0.06802 0.09176 0.10503 0.11457 0.11665 Alpha virt. eigenvalues -- 0.11800 0.12906 0.13549 0.13845 0.14113 Alpha virt. eigenvalues -- 0.14370 0.14585 0.15083 0.15275 0.15506 Alpha virt. eigenvalues -- 0.15968 0.16310 0.17690 0.18433 0.19268 Alpha virt. eigenvalues -- 0.19665 0.22798 0.23126 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.093717 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.093698 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.201991 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.824038 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.202048 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824043 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.861313 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861368 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.138868 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.910885 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.900471 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138878 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.910898 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.900471 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.150093 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.847619 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.150116 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847584 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.678531 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.263204 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.258419 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 3.678492 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263258 Mulliken atomic charges: 1 1 C -0.093717 2 C -0.093698 3 C -0.201991 4 H 0.175962 5 C -0.202048 6 H 0.175957 7 H 0.138687 8 H 0.138632 9 C -0.138868 10 H 0.089115 11 H 0.099529 12 C -0.138878 13 H 0.089102 14 H 0.099529 15 C -0.150093 16 H 0.152381 17 C -0.150116 18 H 0.152416 19 C 0.321469 20 O -0.263204 21 O -0.258419 22 C 0.321508 23 O -0.263258 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.044916 2 C 0.044989 3 C -0.026029 5 C -0.026091 9 C 0.049777 12 C 0.049754 15 C 0.002288 17 C 0.002301 19 C 0.321469 20 O -0.263204 21 O -0.258419 22 C 0.321508 23 O -0.263258 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.093717 2 C -0.093698 3 C -0.201991 4 H 0.175962 5 C -0.202048 6 H 0.175957 7 H 0.138687 8 H 0.138632 9 C -0.138868 10 H 0.089115 11 H 0.099529 12 C -0.138878 13 H 0.089102 14 H 0.099529 15 C -0.150093 16 H 0.152381 17 C -0.150116 18 H 0.152416 19 C 0.321469 20 O -0.263204 21 O -0.258419 22 C 0.321508 23 O -0.263258 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.044916 2 C 0.044989 3 C -0.026029 4 H 0.000000 5 C -0.026091 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.049777 10 H 0.000000 11 H 0.000000 12 C 0.049754 13 H 0.000000 14 H 0.000000 15 C 0.002288 16 H 0.000000 17 C 0.002301 18 H 0.000000 19 C 0.321469 20 O -0.263204 21 O -0.258419 22 C 0.321508 23 O -0.263258 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.7257 Y= -0.0044 Z= -1.9948 Tot= 6.0632 N-N= 4.688183348168D+02 E-N=-8.397968376803D+02 KE=-4.712493505730D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 63.876 0.048 116.793 -2.373 0.005 71.471 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 0.005507406 -0.002375438 0.004638062 2 6 0.005451897 0.002318122 0.004658454 3 6 -0.005528702 0.002260079 -0.004661088 4 1 -0.000000797 -0.000008679 -0.000015593 5 6 -0.005518584 -0.002258705 -0.004707009 6 1 0.000008395 0.000027852 0.000006833 7 1 0.000004424 -0.000014280 0.000001228 8 1 0.000003420 0.000007209 0.000000428 9 6 0.000017184 -0.000012054 0.000018455 10 1 -0.000007571 0.000003310 -0.000007037 11 1 0.000002077 -0.000000274 0.000004084 12 6 0.000030621 0.000005562 0.000019642 13 1 -0.000004357 -0.000005014 -0.000008379 14 1 -0.000002499 0.000003810 0.000001812 15 6 -0.000060640 -0.000020975 -0.000010162 16 1 0.000022395 0.000004519 0.000019205 17 6 0.000062775 0.000067999 0.000019242 18 1 -0.000006006 -0.000011106 -0.000009783 19 6 0.000008216 0.000008019 -0.000004935 20 8 0.000017435 -0.000001546 0.000009845 21 8 -0.000015219 -0.000016322 0.000020993 22 6 0.000015471 0.000006040 0.000014672 23 8 -0.000007341 0.000011871 -0.000008969 ------------------------------------------------------------------- Cartesian Forces: Max 0.005528702 RMS 0.001823427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001757978 RMS 0.000277055 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 --- -0.02022 0.00032 0.00118 0.00250 0.00293 Eigenvalues --- 0.00377 0.00490 0.00518 0.00659 0.00686 Eigenvalues --- 0.00796 0.00903 0.00936 0.00969 0.01068 Eigenvalues --- 0.01140 0.01382 0.01437 0.01444 0.01530 Eigenvalues --- 0.01556 0.01998 0.02037 0.02245 0.02307 Eigenvalues --- 0.03077 0.03084 0.03354 0.03601 0.03740 Eigenvalues --- 0.04440 0.04553 0.05490 0.05657 0.06292 Eigenvalues --- 0.06448 0.07428 0.07889 0.08092 0.11870 Eigenvalues --- 0.14653 0.16650 0.17275 0.22032 0.22059 Eigenvalues --- 0.24495 0.25581 0.25691 0.27185 0.27736 Eigenvalues --- 0.29034 0.32495 0.32783 0.33434 0.33536 Eigenvalues --- 0.35366 0.35458 0.38286 0.38987 0.45679 Eigenvalues --- 0.62155 1.16537 1.17601 Eigenvectors required to have negative eigenvalues: R1 R7 R22 R15 R6 1 0.30859 0.30855 0.21114 0.21107 0.17820 R12 R2 R8 D65 D95 1 0.17797 0.13109 0.13105 0.12484 -0.12473 RFO step: Lambda0=1.028557845D-03 Lambda=-2.93447795D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00811230 RMS(Int)= 0.00018271 Iteration 2 RMS(Cart)= 0.00010978 RMS(Int)= 0.00012069 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00012069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12867 0.00176 0.00000 -0.04842 -0.04856 4.08011 R2 4.51110 0.00102 0.00000 0.02174 0.02170 4.53280 R3 2.08341 -0.00041 0.00000 -0.00028 -0.00022 2.08319 R4 2.81540 -0.00013 0.00000 0.00132 0.00131 2.81671 R5 2.61635 -0.00005 0.00000 0.01624 0.01635 2.63270 R6 5.36558 0.00094 0.00000 -0.02087 -0.02101 5.34457 R7 4.12903 0.00176 0.00000 -0.04869 -0.04883 4.08020 R8 4.51195 0.00102 0.00000 0.02105 0.02101 4.53296 R9 2.08341 -0.00041 0.00000 -0.00028 -0.00022 2.08319 R10 2.81537 -0.00013 0.00000 0.00135 0.00133 2.81671 R11 2.61644 -0.00008 0.00000 0.01616 0.01626 2.63270 R12 5.36360 0.00094 0.00000 -0.01920 -0.01935 5.34425 R13 2.06440 -0.00032 0.00000 0.00081 0.00108 2.06548 R14 2.64447 -0.00041 0.00000 0.01739 0.01732 2.66178 R15 4.87176 0.00105 0.00000 -0.03882 -0.03891 4.83285 R16 5.16748 0.00069 0.00000 -0.01783 -0.01794 5.14954 R17 5.14112 0.00023 0.00000 -0.00250 -0.00258 5.13854 R18 5.10564 0.00112 0.00000 0.00699 0.00709 5.11274 R19 2.81603 -0.00039 0.00000 -0.00202 -0.00189 2.81413 R20 4.99620 0.00037 0.00000 0.03981 0.04006 5.03626 R21 2.06440 -0.00032 0.00000 0.00081 0.00107 2.06547 R22 4.87225 0.00105 0.00000 -0.03933 -0.03943 4.83282 R23 5.16758 0.00068 0.00000 -0.01778 -0.01789 5.14969 R24 5.14286 0.00023 0.00000 -0.00352 -0.00359 5.13927 R25 5.10541 0.00111 0.00000 0.00738 0.00748 5.11289 R26 2.81594 -0.00038 0.00000 -0.00195 -0.00181 2.81412 R27 4.99583 0.00037 0.00000 0.04015 0.04038 5.03621 R28 2.12112 0.00017 0.00000 -0.00002 -0.00002 2.12109 R29 2.12853 0.00000 0.00000 -0.00049 -0.00049 2.12804 R30 2.87734 0.00021 0.00000 0.00067 0.00072 2.87806 R31 2.12112 0.00016 0.00000 -0.00002 -0.00001 2.12111 R32 2.12854 0.00000 0.00000 -0.00050 -0.00050 2.12804 R33 2.08015 0.00000 0.00000 -0.00024 -0.00024 2.07991 R34 2.65617 0.00042 0.00000 -0.01638 -0.01622 2.63995 R35 2.08017 -0.00001 0.00000 -0.00026 -0.00026 2.07991 R36 2.30604 0.00000 0.00000 0.00055 0.00055 2.30659 R37 2.66302 -0.00007 0.00000 -0.00045 -0.00057 2.66245 R38 2.66298 -0.00006 0.00000 -0.00040 -0.00052 2.66246 R39 2.30604 0.00001 0.00000 0.00055 0.00055 2.30659 A1 1.41740 -0.00005 0.00000 0.00615 0.00624 1.42365 A2 2.14357 -0.00037 0.00000 0.01765 0.01750 2.16107 A3 0.87575 -0.00034 0.00000 0.00013 -0.00002 0.87573 A4 2.02698 0.00016 0.00000 0.00221 0.00202 2.02900 A5 2.09769 0.00010 0.00000 -0.00381 -0.00392 2.09377 A6 1.49479 -0.00013 0.00000 -0.00042 -0.00038 1.49441 A7 2.10268 -0.00002 0.00000 -0.00966 -0.00993 2.09275 A8 2.18701 -0.00049 0.00000 0.01074 0.01079 2.19780 A9 1.35009 -0.00001 0.00000 0.01899 0.01903 1.36912 A10 1.41794 -0.00006 0.00000 0.00569 0.00578 1.42372 A11 2.14326 -0.00036 0.00000 0.01799 0.01785 2.16111 A12 0.87601 -0.00034 0.00000 -0.00010 -0.00024 0.87576 A13 2.02712 0.00015 0.00000 0.00211 0.00192 2.02904 A14 2.09772 0.00010 0.00000 -0.00382 -0.00394 2.09378 A15 1.49436 -0.00013 0.00000 -0.00021 -0.00017 1.49420 A16 2.10260 -0.00002 0.00000 -0.00963 -0.00990 2.09270 A17 2.18727 -0.00049 0.00000 0.01058 0.01063 2.19790 A18 1.35000 0.00000 0.00000 0.01920 0.01924 1.36924 A19 1.87776 0.00003 0.00000 0.00003 0.00000 1.87777 A20 0.88357 -0.00010 0.00000 0.00270 0.00269 0.88626 A21 2.21564 0.00012 0.00000 -0.01410 -0.01454 2.20110 A22 1.25865 -0.00011 0.00000 0.03259 0.03275 1.29140 A23 0.89453 -0.00008 0.00000 0.02332 0.02362 0.91815 A24 2.04678 -0.00035 0.00000 0.03632 0.03644 2.08323 A25 2.10753 -0.00006 0.00000 -0.00419 -0.00496 2.10258 A26 2.31520 -0.00015 0.00000 0.00348 0.00350 2.31870 A27 1.59284 0.00006 0.00000 -0.00114 -0.00113 1.59171 A28 1.73424 0.00004 0.00000 -0.00105 -0.00101 1.73323 A29 1.57185 0.00008 0.00000 -0.00317 -0.00313 1.56872 A30 1.87017 0.00009 0.00000 -0.00271 -0.00277 1.86740 A31 0.85601 -0.00021 0.00000 0.00571 0.00571 0.86172 A32 0.97824 -0.00014 0.00000 0.00553 0.00549 0.98373 A33 0.84190 -0.00026 0.00000 0.00457 0.00454 0.84644 A34 1.56235 -0.00009 0.00000 0.00583 0.00583 1.56818 A35 0.95387 -0.00022 0.00000 0.00161 0.00151 0.95538 A36 2.30709 -0.00025 0.00000 0.01233 0.01231 2.31940 A37 1.34823 -0.00023 0.00000 0.00284 0.00274 1.35097 A38 2.53925 -0.00023 0.00000 0.01103 0.01098 2.55023 A39 1.41333 -0.00001 0.00000 0.01091 0.01095 1.42428 A40 1.87843 0.00003 0.00000 -0.00061 -0.00065 1.87778 A41 0.88329 -0.00010 0.00000 0.00286 0.00285 0.88614 A42 2.21533 0.00012 0.00000 -0.01381 -0.01423 2.20110 A43 2.31582 -0.00016 0.00000 0.00290 0.00291 2.31872 A44 1.59382 0.00006 0.00000 -0.00194 -0.00193 1.59188 A45 1.73559 0.00004 0.00000 -0.00205 -0.00202 1.73357 A46 1.57203 0.00008 0.00000 -0.00345 -0.00343 1.56860 A47 1.87025 0.00010 0.00000 -0.00277 -0.00283 1.86741 A48 1.25932 -0.00012 0.00000 0.03207 0.03223 1.29156 A49 0.89409 -0.00008 0.00000 0.02366 0.02393 0.91802 A50 2.04718 -0.00036 0.00000 0.03597 0.03609 2.08327 A51 2.10777 -0.00007 0.00000 -0.00438 -0.00515 2.10262 A52 0.85599 -0.00021 0.00000 0.00572 0.00572 0.86171 A53 0.97790 -0.00014 0.00000 0.00574 0.00571 0.98361 A54 0.84191 -0.00026 0.00000 0.00455 0.00451 0.84643 A55 1.56110 -0.00009 0.00000 0.00680 0.00681 1.56791 A56 0.95387 -0.00023 0.00000 0.00156 0.00146 0.95533 A57 2.30608 -0.00024 0.00000 0.01315 0.01313 2.31921 A58 1.34807 -0.00023 0.00000 0.00289 0.00278 1.35086 A59 2.53764 -0.00023 0.00000 0.01223 0.01218 2.54982 A60 1.41267 -0.00001 0.00000 0.01153 0.01157 1.42425 A61 1.92303 0.00008 0.00000 -0.00156 -0.00154 1.92149 A62 1.87255 -0.00024 0.00000 0.00289 0.00292 1.87547 A63 1.98473 0.00015 0.00000 -0.00308 -0.00316 1.98158 A64 2.76645 0.00018 0.00000 -0.00740 -0.00742 2.75903 A65 1.54778 -0.00006 0.00000 0.00189 0.00188 1.54966 A66 0.96638 -0.00008 0.00000 0.00334 0.00352 0.96990 A67 2.57297 0.00015 0.00000 0.00422 0.00444 2.57742 A68 1.79702 -0.00008 0.00000 -0.00424 -0.00437 1.79266 A69 1.85643 0.00015 0.00000 0.00136 0.00142 1.85784 A70 1.91897 -0.00007 0.00000 0.00001 0.00005 1.91903 A71 1.90305 -0.00007 0.00000 0.00078 0.00071 1.90376 A72 1.98480 0.00015 0.00000 -0.00313 -0.00321 1.98159 A73 1.92299 0.00008 0.00000 -0.00153 -0.00152 1.92147 A74 1.87256 -0.00024 0.00000 0.00291 0.00294 1.87550 A75 1.54874 -0.00006 0.00000 0.00119 0.00118 1.54993 A76 2.76593 0.00018 0.00000 -0.00697 -0.00699 2.75894 A77 1.79848 -0.00008 0.00000 -0.00528 -0.00540 1.79308 A78 0.96587 -0.00008 0.00000 0.00363 0.00382 0.96968 A79 2.57152 0.00015 0.00000 0.00522 0.00544 2.57696 A80 1.91895 -0.00007 0.00000 0.00001 0.00006 1.91902 A81 1.90304 -0.00007 0.00000 0.00080 0.00073 1.90377 A82 1.85643 0.00015 0.00000 0.00133 0.00139 1.85782 A83 2.11118 -0.00014 0.00000 -0.00423 -0.00388 2.10730 A84 2.06585 0.00011 0.00000 -0.00284 -0.00296 2.06289 A85 2.05466 -0.00010 0.00000 0.01807 0.01793 2.07258 A86 1.56965 -0.00008 0.00000 0.00331 0.00328 1.57293 A87 2.09232 0.00004 0.00000 0.00805 0.00781 2.10014 A88 2.06592 0.00011 0.00000 -0.00292 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1.16084 0.00026 0.00000 -0.00625 -0.00639 1.15444 D169 2.16483 0.00016 0.00000 -0.00388 -0.00386 2.16097 D170 -2.08938 0.00026 0.00000 -0.00181 -0.00174 -2.09112 D171 -0.83698 -0.00039 0.00000 0.01202 0.01201 -0.82497 D172 -0.00028 0.00000 0.00000 0.00015 0.00015 -0.00012 D173 0.32459 -0.00013 0.00000 0.00534 0.00519 0.32977 D174 1.32858 -0.00024 0.00000 0.00771 0.00771 1.33630 D175 -2.92563 -0.00013 0.00000 0.00978 0.00984 -2.91579 D176 -1.16219 -0.00026 0.00000 0.00709 0.00723 -1.15496 D177 -0.32549 0.00013 0.00000 -0.00477 -0.00463 -0.33012 D178 -0.00062 0.00000 0.00000 0.00041 0.00041 -0.00022 D179 1.00337 -0.00011 0.00000 0.00278 0.00293 1.00630 D180 3.03234 0.00000 0.00000 0.00485 0.00506 3.03741 D181 -2.16631 -0.00016 0.00000 0.00474 0.00472 -2.16159 D182 -1.32962 0.00023 0.00000 -0.00713 -0.00713 -1.33675 D183 -1.00475 0.00011 0.00000 -0.00194 -0.00210 -1.00685 D184 -0.00075 0.00000 0.00000 0.00043 0.00043 -0.00033 D185 2.02822 0.00010 0.00000 0.00250 0.00256 2.03078 D186 2.08788 -0.00026 0.00000 0.00265 0.00258 2.09046 D187 2.92458 0.00013 0.00000 -0.00921 -0.00927 2.91531 D188 -3.03374 0.00000 0.00000 -0.00403 -0.00424 -3.03798 D189 -2.02975 -0.00010 0.00000 -0.00166 -0.00171 -2.03146 D190 -0.00077 0.00000 0.00000 0.00041 0.00042 -0.00036 D191 -0.00053 0.00001 0.00000 0.00047 0.00047 -0.00006 D192 0.82879 0.00027 0.00000 -0.02110 -0.02105 0.80774 D193 2.96607 0.00010 0.00000 0.00505 0.00513 2.97119 D194 -0.82961 -0.00026 0.00000 0.02178 0.02172 -0.80788 D195 -0.00029 0.00000 0.00000 0.00021 0.00021 -0.00008 D196 2.13699 -0.00017 0.00000 0.02637 0.02639 2.16337 D197 -2.96594 -0.00010 0.00000 -0.00525 -0.00533 -2.97127 D198 -2.13662 0.00016 0.00000 -0.02682 -0.02684 -2.16347 D199 0.00065 -0.00001 0.00000 -0.00066 -0.00067 -0.00001 D200 0.93691 0.00016 0.00000 -0.00825 -0.00822 0.92869 D201 0.00606 -0.00017 0.00000 0.00348 0.00349 0.00955 D202 -3.12369 -0.00012 0.00000 -0.00026 -0.00023 -3.12392 D203 -0.93755 -0.00016 0.00000 0.00875 0.00872 -0.92883 D204 -0.00585 0.00017 0.00000 -0.00369 -0.00371 -0.00956 D205 3.12446 0.00012 0.00000 -0.00046 -0.00049 3.12397 Item Value Threshold Converged? Maximum Force 0.001758 0.000450 NO RMS Force 0.000277 0.000300 YES Maximum Displacement 0.059502 0.001800 NO RMS Displacement 0.008144 0.001200 NO Predicted change in Energy= 3.879430D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.298800 -1.357335 0.300985 2 6 0 1.299988 1.356104 0.300601 3 6 0 -0.272123 -0.704443 -1.028545 4 1 0 0.149151 -1.349081 -1.804194 5 6 0 -0.271380 0.704112 -1.028919 6 1 0 0.150667 1.347886 -1.804855 7 1 0 1.150148 2.443043 0.194098 8 1 0 1.148094 -2.444192 0.194861 9 6 0 2.402545 0.760295 -0.506293 10 1 0 2.359342 1.143309 -1.560471 11 1 0 3.374860 1.127854 -0.073129 12 6 0 2.401740 -0.762708 -0.506260 13 1 0 2.357789 -1.145714 -1.560421 14 1 0 3.373816 -1.131286 -0.073429 15 6 0 0.837833 -0.698750 1.438828 16 1 0 0.336619 -1.254208 2.246086 17 6 0 0.838407 0.698253 1.438621 18 1 0 0.337644 1.254376 2.245699 19 6 0 -1.466222 -1.138857 -0.251980 20 8 0 -1.951105 -2.218479 0.046607 21 8 0 -2.155898 0.001165 0.205971 22 6 0 -1.465019 1.140215 -0.252601 23 8 0 -1.948739 2.220507 0.045453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.713440 0.000000 3 C 2.159101 2.912733 0.000000 4 H 2.398653 3.615607 1.093005 0.000000 5 C 2.912675 2.159147 1.408555 2.234614 0.000000 6 H 3.615383 2.398740 2.234606 2.696968 1.092998 7 H 3.804786 1.102375 3.663929 4.401746 2.557420 8 H 1.102375 3.804799 2.557434 2.488649 3.663928 9 C 2.520776 1.490536 3.093874 3.348403 2.725100 10 H 3.292870 2.152000 3.259101 3.340113 2.719585 11 H 3.259779 2.120581 4.191732 4.420067 3.793173 12 C 1.490538 2.520763 2.725018 2.665075 3.093592 13 H 2.151993 3.292634 2.719200 2.231337 3.258356 14 H 2.120607 3.260025 3.793061 3.666257 4.191551 15 C 1.393166 2.394070 2.705543 3.378521 3.047647 16 H 2.172520 3.395102 3.375799 4.055725 3.863980 17 C 2.394080 1.393167 3.047579 3.896472 2.705627 18 H 3.395110 2.172524 3.863866 4.818210 3.375919 19 C 2.828223 3.765912 1.489175 2.250109 2.329768 20 O 3.371670 4.838570 2.503445 2.931278 3.538329 21 O 3.713419 3.713214 2.360195 3.343228 2.360190 22 C 3.766020 2.828057 2.329775 3.348071 1.489171 23 O 4.838673 3.371427 3.538339 4.534786 2.503449 6 7 8 9 10 6 H 0.000000 7 H 2.488804 0.000000 8 H 4.401543 4.887235 0.000000 9 C 2.665048 2.211490 3.511980 0.000000 10 H 2.231551 2.495991 4.173545 1.122434 0.000000 11 H 3.666431 2.598167 4.217798 1.126112 1.801029 12 C 3.347878 3.511955 2.211467 1.523004 2.178546 13 H 3.339038 4.173237 2.496081 2.178545 2.289024 14 H 4.419595 4.218068 2.597987 2.169981 2.900730 15 C 3.896459 3.393781 2.165706 2.891476 3.834575 16 H 4.818256 4.306059 2.506407 3.987714 4.932481 17 C 3.378631 2.165713 3.393789 2.496612 3.392031 18 H 4.055946 2.506423 4.306062 3.475830 4.311210 19 C 3.348080 4.458070 2.956048 4.317269 4.642776 20 O 4.534790 5.600831 3.110943 5.304061 5.697743 21 O 3.343250 4.110091 4.110505 4.675789 4.981184 22 C 2.250125 2.955673 4.458313 3.894452 4.041816 23 O 2.931315 3.110421 5.601081 4.622804 4.722172 11 12 13 14 15 11 H 0.000000 12 C 2.169975 0.000000 13 H 2.900963 1.122444 0.000000 14 H 2.259140 1.126109 1.801017 0.000000 15 C 3.472608 2.496651 3.391981 2.984161 0.000000 16 H 4.503763 3.475875 4.311193 3.823587 1.100642 17 C 2.983880 2.891536 3.834447 3.473011 1.397002 18 H 3.823304 3.987782 4.932339 4.504229 2.171619 19 C 5.348462 3.894519 4.041673 4.843336 2.891573 20 O 6.291120 4.623007 4.722280 5.436100 3.467857 21 O 5.651248 4.675772 4.980847 5.651392 3.312436 22 C 4.843221 4.317093 4.642168 5.348471 3.397918 23 O 5.435868 5.303832 5.697056 6.291123 4.269488 16 17 18 19 20 16 H 0.000000 17 C 2.171610 0.000000 18 H 2.508584 1.100642 0.000000 19 C 3.082836 3.397708 3.901269 0.000000 20 O 3.316807 4.269239 4.704796 1.220594 0.000000 21 O 3.456974 3.312283 3.456701 1.408908 2.234761 22 C 3.901615 2.891597 3.082877 2.279072 3.406850 23 O 4.705241 3.467904 3.316933 3.406848 4.438986 21 22 23 21 O 0.000000 22 C 1.408913 0.000000 23 O 2.234761 1.220595 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 1.301746 -1.356769 0.296387 2 6 0 1.301624 1.356671 0.296668 3 6 0 -0.275843 -0.704310 -1.025441 4 1 0 0.142021 -1.348555 -1.803258 5 6 0 -0.275781 0.704245 -1.025471 6 1 0 0.142233 1.348413 -1.803260 7 1 0 1.150751 2.443563 0.191153 8 1 0 1.151058 -2.443672 0.190718 9 6 0 2.400590 0.761593 -0.515646 10 1 0 2.352152 1.144844 -1.569511 11 1 0 3.374791 1.129516 -0.087054 12 6 0 2.400520 -0.761411 -0.515986 13 1 0 2.351703 -1.144180 -1.570018 14 1 0 3.374835 -1.129624 -0.087908 15 6 0 0.845918 -0.698684 1.436588 16 1 0 0.348845 -1.254582 2.246100 17 6 0 0.845817 0.698318 1.436723 18 1 0 0.348658 1.254002 2.246329 19 6 0 -1.465998 -1.139492 -0.243272 20 8 0 -1.948925 -2.219421 0.057368 21 8 0 -2.154022 0.000084 0.218260 22 6 0 -1.465898 1.139580 -0.243335 23 8 0 -1.948705 2.219565 0.057299 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579723 0.8588600 0.6514490 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7002061021 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = -0.515074889744E-01 A.U. after 14 cycles Convg = 0.3805D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000256547 -0.000209253 -0.000851241 2 6 -0.000258353 0.000210934 -0.000852273 3 6 0.000385565 -0.000930094 0.000307990 4 1 -0.000051199 0.000018696 -0.000070610 5 6 0.000387167 0.000929062 0.000315000 6 1 -0.000049763 -0.000016181 -0.000071627 7 1 0.000050042 0.000048124 0.000048918 8 1 0.000047798 -0.000048727 0.000048426 9 6 0.000183751 -0.000022033 0.000044490 10 1 -0.000002675 -0.000005263 0.000020785 11 1 0.000016281 -0.000004708 -0.000023266 12 6 0.000186382 0.000019281 0.000039396 13 1 -0.000001768 0.000006099 0.000024685 14 1 0.000015661 0.000005960 -0.000020762 15 6 -0.000280652 0.000639120 0.000494270 16 1 0.000080317 -0.000023685 0.000028479 17 6 -0.000278057 -0.000637880 0.000492905 18 1 0.000078891 0.000022644 0.000027856 19 6 -0.000139863 -0.000099902 -0.000027170 20 8 0.000019124 0.000006379 0.000012374 21 8 -0.000013806 0.000001049 0.000025393 22 6 -0.000137156 0.000097685 -0.000023550 23 8 0.000018858 -0.000007308 0.000009533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930094 RMS 0.000283186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000533989 RMS 0.000061611 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.02332 0.00032 0.00118 0.00252 0.00293 Eigenvalues --- 0.00377 0.00503 0.00518 0.00659 0.00693 Eigenvalues --- 0.00796 0.00903 0.00963 0.00991 0.01081 Eigenvalues --- 0.01139 0.01381 0.01437 0.01444 0.01534 Eigenvalues --- 0.01556 0.01998 0.02037 0.02244 0.02306 Eigenvalues --- 0.03075 0.03082 0.03353 0.03600 0.03740 Eigenvalues --- 0.04439 0.04551 0.05489 0.05657 0.06291 Eigenvalues --- 0.06446 0.07427 0.07888 0.08090 0.11864 Eigenvalues --- 0.14652 0.16649 0.17272 0.22030 0.22056 Eigenvalues --- 0.24489 0.25578 0.25683 0.27173 0.27731 Eigenvalues --- 0.29022 0.32446 0.32781 0.33433 0.33535 Eigenvalues --- 0.35364 0.35429 0.38282 0.38981 0.45676 Eigenvalues --- 0.62130 1.16536 1.17601 Eigenvectors required to have negative eigenvalues: R7 R1 R22 R15 R6 1 0.30829 0.30829 0.20895 0.20887 0.17559 R12 R8 R2 D65 D95 1 0.17526 0.12938 0.12929 0.12434 -0.12420 RFO step: Lambda0=1.149479045D-05 Lambda=-5.43863070D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00073092 RMS(Int)= 0.00000099 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.08011 -0.00016 0.00000 0.00668 0.00668 4.08679 R2 4.53280 -0.00009 0.00000 0.00087 0.00087 4.53367 R3 2.08319 0.00005 0.00000 -0.00001 -0.00001 2.08318 R4 2.81671 0.00008 0.00000 0.00000 0.00000 2.81671 R5 2.63270 0.00043 0.00000 -0.00033 -0.00033 2.63238 R6 5.34457 -0.00001 0.00000 0.00606 0.00606 5.35063 R7 4.08020 -0.00016 0.00000 0.00661 0.00661 4.08681 R8 4.53296 -0.00009 0.00000 0.00072 0.00072 4.53368 R9 2.08319 0.00005 0.00000 -0.00001 -0.00001 2.08318 R10 2.81671 0.00008 0.00000 0.00000 0.00000 2.81671 R11 2.63270 0.00043 0.00000 -0.00033 -0.00033 2.63238 R12 5.34425 -0.00001 0.00000 0.00639 0.00639 5.35064 R13 2.06548 0.00005 0.00000 -0.00015 -0.00015 2.06533 R14 2.66178 0.00053 0.00000 -0.00023 -0.00023 2.66155 R15 4.83285 -0.00006 0.00000 0.00707 0.00707 4.83992 R16 5.14954 0.00001 0.00000 0.00567 0.00567 5.15520 R17 5.13854 0.00001 0.00000 0.00415 0.00415 5.14269 R18 5.11274 0.00011 0.00000 0.00150 0.00150 5.11423 R19 2.81413 0.00003 0.00000 0.00013 0.00013 2.81426 R20 5.03626 0.00004 0.00000 0.00093 0.00093 5.03719 R21 2.06547 0.00006 0.00000 -0.00014 -0.00014 2.06533 R22 4.83282 -0.00006 0.00000 0.00712 0.00712 4.83994 R23 5.14969 0.00001 0.00000 0.00552 0.00551 5.15521 R24 5.13927 0.00001 0.00000 0.00342 0.00342 5.14269 R25 5.11289 0.00010 0.00000 0.00135 0.00135 5.11425 R26 2.81412 0.00003 0.00000 0.00014 0.00014 2.81426 R27 5.03621 0.00004 0.00000 0.00096 0.00097 5.03718 R28 2.12109 -0.00004 0.00000 0.00000 0.00000 2.12109 R29 2.12804 0.00000 0.00000 0.00001 0.00001 2.12805 R30 2.87806 0.00015 0.00000 -0.00007 -0.00007 2.87799 R31 2.12111 -0.00004 0.00000 -0.00002 -0.00002 2.12109 R32 2.12804 0.00000 0.00000 0.00001 0.00001 2.12805 R33 2.07991 0.00000 0.00000 -0.00002 -0.00002 2.07989 R34 2.63995 -0.00027 0.00000 0.00053 0.00053 2.64048 R35 2.07991 0.00000 0.00000 -0.00002 -0.00002 2.07989 R36 2.30659 -0.00001 0.00000 -0.00006 -0.00006 2.30653 R37 2.66245 0.00017 0.00000 0.00011 0.00011 2.66256 R38 2.66246 0.00017 0.00000 0.00010 0.00010 2.66256 R39 2.30659 -0.00001 0.00000 -0.00006 -0.00006 2.30653 A1 1.42365 0.00002 0.00000 0.00072 0.00072 1.42437 A2 2.16107 0.00001 0.00000 -0.00210 -0.00210 2.15897 A3 0.87573 0.00003 0.00000 -0.00065 -0.00065 0.87507 A4 2.02900 0.00003 0.00000 0.00004 0.00004 2.02904 A5 2.09377 -0.00001 0.00000 0.00014 0.00015 2.09392 A6 1.49441 0.00002 0.00000 0.00081 0.00081 1.49522 A7 2.09275 -0.00005 0.00000 0.00035 0.00035 2.09310 A8 2.19780 0.00004 0.00000 -0.00065 -0.00065 2.19715 A9 1.36912 -0.00001 0.00000 -0.00146 -0.00146 1.36765 A10 1.42372 0.00002 0.00000 0.00066 0.00066 1.42437 A11 2.16111 0.00001 0.00000 -0.00214 -0.00214 2.15897 A12 0.87576 0.00003 0.00000 -0.00069 -0.00069 0.87507 A13 2.02904 0.00003 0.00000 0.00001 0.00001 2.02905 A14 2.09378 0.00000 0.00000 0.00013 0.00014 2.09392 A15 1.49420 0.00002 0.00000 0.00101 0.00102 1.49521 A16 2.09270 -0.00005 0.00000 0.00040 0.00040 2.09310 A17 2.19790 0.00004 0.00000 -0.00076 -0.00076 2.19714 A18 1.36924 -0.00001 0.00000 -0.00159 -0.00159 1.36766 A19 1.87777 -0.00002 0.00000 -0.00019 -0.00019 1.87757 A20 0.88626 0.00000 0.00000 -0.00106 -0.00106 0.88520 A21 2.20110 -0.00001 0.00000 0.00070 0.00070 2.20180 A22 1.29140 0.00001 0.00000 -0.00205 -0.00205 1.28935 A23 0.91815 0.00002 0.00000 -0.00155 -0.00155 0.91660 A24 2.08323 0.00010 0.00000 -0.00280 -0.00280 2.08043 A25 2.10258 0.00002 0.00000 0.00073 0.00073 2.10330 A26 2.31870 -0.00001 0.00000 -0.00092 -0.00092 2.31778 A27 1.59171 -0.00004 0.00000 0.00008 0.00008 1.59179 A28 1.73323 -0.00003 0.00000 0.00001 0.00001 1.73323 A29 1.56872 -0.00008 0.00000 0.00002 0.00002 1.56874 A30 1.86740 -0.00003 0.00000 0.00009 0.00009 1.86749 A31 0.86172 0.00004 0.00000 -0.00114 -0.00114 0.86057 A32 0.98373 0.00002 0.00000 -0.00115 -0.00115 0.98258 A33 0.84644 0.00009 0.00000 -0.00074 -0.00074 0.84570 A34 1.56818 0.00004 0.00000 0.00043 0.00043 1.56862 A35 0.95538 0.00007 0.00000 -0.00069 -0.00069 0.95470 A36 2.31940 0.00006 0.00000 -0.00060 -0.00060 2.31880 A37 1.35097 0.00007 0.00000 -0.00108 -0.00108 1.34989 A38 2.55023 0.00006 0.00000 -0.00070 -0.00070 2.54953 A39 1.42428 0.00000 0.00000 0.00009 0.00009 1.42437 A40 1.87778 -0.00002 0.00000 -0.00021 -0.00021 1.87757 A41 0.88614 0.00000 0.00000 -0.00095 -0.00095 0.88520 A42 2.20110 -0.00001 0.00000 0.00071 0.00070 2.20180 A43 2.31872 0.00000 0.00000 -0.00095 -0.00095 2.31778 A44 1.59188 -0.00004 0.00000 -0.00009 -0.00009 1.59179 A45 1.73357 -0.00003 0.00000 -0.00033 -0.00033 1.73324 A46 1.56860 -0.00008 0.00000 0.00013 0.00013 1.56873 A47 1.86741 -0.00003 0.00000 0.00008 0.00008 1.86749 A48 1.29156 0.00001 0.00000 -0.00220 -0.00220 1.28936 A49 0.91802 0.00002 0.00000 -0.00143 -0.00143 0.91659 A50 2.08327 0.00010 0.00000 -0.00285 -0.00285 2.08042 A51 2.10262 0.00002 0.00000 0.00069 0.00069 2.10331 A52 0.86171 0.00004 0.00000 -0.00114 -0.00114 0.86057 A53 0.98361 0.00002 0.00000 -0.00103 -0.00103 0.98258 A54 0.84643 0.00009 0.00000 -0.00073 -0.00073 0.84570 A55 1.56791 0.00004 0.00000 0.00071 0.00071 1.56861 A56 0.95533 0.00007 0.00000 -0.00064 -0.00064 0.95469 A57 2.31921 0.00006 0.00000 -0.00041 -0.00041 2.31880 A58 1.35086 0.00007 0.00000 -0.00097 -0.00097 1.34988 A59 2.54982 0.00006 0.00000 -0.00029 -0.00030 2.54953 A60 1.42425 0.00000 0.00000 0.00012 0.00012 1.42437 A61 1.92149 -0.00005 0.00000 -0.00020 -0.00020 1.92129 A62 1.87547 0.00004 0.00000 -0.00001 -0.00001 1.87546 A63 1.98158 0.00001 0.00000 0.00045 0.00045 1.98203 A64 2.75903 -0.00001 0.00000 0.00044 0.00044 2.75947 A65 1.54966 0.00004 0.00000 0.00014 0.00014 1.54980 A66 0.96990 -0.00001 0.00000 -0.00026 -0.00026 0.96963 A67 2.57742 -0.00001 0.00000 -0.00047 -0.00047 2.57694 A68 1.79266 0.00004 0.00000 0.00037 0.00037 1.79303 A69 1.85784 0.00000 0.00000 -0.00016 -0.00015 1.85769 A70 1.91903 0.00003 0.00000 -0.00015 -0.00015 1.91888 A71 1.90376 -0.00003 0.00000 0.00003 0.00003 1.90379 A72 1.98159 0.00001 0.00000 0.00044 0.00044 1.98203 A73 1.92147 -0.00005 0.00000 -0.00018 -0.00018 1.92129 A74 1.87550 0.00004 0.00000 -0.00004 -0.00004 1.87546 A75 1.54993 0.00004 0.00000 -0.00012 -0.00012 1.54981 A76 2.75894 -0.00001 0.00000 0.00053 0.00053 2.75947 A77 1.79308 0.00004 0.00000 -0.00004 -0.00005 1.79303 A78 0.96968 0.00000 0.00000 -0.00005 -0.00005 0.96964 A79 2.57696 -0.00001 0.00000 -0.00002 -0.00002 2.57694 A80 1.91902 0.00003 0.00000 -0.00014 -0.00014 1.91888 A81 1.90377 -0.00003 0.00000 0.00001 0.00001 1.90378 A82 1.85782 0.00000 0.00000 -0.00012 -0.00012 1.85769 A83 2.10730 0.00001 0.00000 -0.00012 -0.00012 2.10717 A84 2.06289 0.00003 0.00000 0.00042 0.00042 2.06331 A85 2.07258 0.00002 0.00000 -0.00050 -0.00050 2.07209 A86 1.57293 0.00008 0.00000 -0.00007 -0.00007 1.57286 A87 2.10014 -0.00003 0.00000 -0.00005 -0.00005 2.10008 A88 2.06287 0.00003 0.00000 0.00044 0.00044 2.06331 A89 2.10730 0.00001 0.00000 -0.00013 -0.00013 2.10717 A90 1.57293 0.00008 0.00000 -0.00007 -0.00007 1.57285 A91 2.07264 0.00002 0.00000 -0.00054 -0.00054 2.07209 A92 2.10015 -0.00003 0.00000 -0.00007 -0.00007 2.10008 A93 1.84649 0.00003 0.00000 -0.00046 -0.00046 1.84604 A94 2.06863 -0.00003 0.00000 -0.00002 -0.00002 2.06861 A95 2.35199 0.00000 0.00000 0.00005 0.00005 2.35204 A96 1.90284 -0.00002 0.00000 -0.00013 -0.00013 1.90270 A97 2.02832 0.00002 0.00000 0.00009 0.00009 2.02841 A98 1.88424 0.00009 0.00000 0.00009 0.00009 1.88433 A99 2.06858 -0.00002 0.00000 0.00002 0.00002 2.06860 A100 1.84641 0.00003 0.00000 -0.00037 -0.00037 1.84604 A101 1.90283 -0.00002 0.00000 -0.00013 -0.00013 1.90270 A102 2.35200 0.00000 0.00000 0.00004 0.00004 2.35204 A103 2.02831 0.00002 0.00000 0.00009 0.00009 2.02841 D1 2.96433 0.00006 0.00000 0.00061 0.00061 2.96494 D2 0.80441 0.00004 0.00000 0.00060 0.00060 0.80501 D3 -1.21203 0.00005 0.00000 0.00087 0.00087 -1.21117 D4 -0.56403 0.00000 0.00000 0.00210 0.00210 -0.56193 D5 -2.72395 -0.00002 0.00000 0.00209 0.00209 -2.72186 D6 1.54279 -0.00001 0.00000 0.00236 0.00236 1.54515 D7 1.13851 -0.00003 0.00000 -0.00012 -0.00012 1.13839 D8 -1.02142 -0.00004 0.00000 -0.00012 -0.00012 -1.02154 D9 -3.03786 -0.00003 0.00000 0.00014 0.00014 -3.03772 D10 1.77198 0.00001 0.00000 0.00036 0.00036 1.77234 D11 -1.19850 -0.00001 0.00000 -0.00124 -0.00124 -1.19974 D12 0.01762 -0.00003 0.00000 0.00073 0.00073 0.01836 D13 -2.95286 -0.00005 0.00000 -0.00087 -0.00087 -2.95373 D14 -2.72282 0.00003 0.00000 -0.00079 -0.00079 -2.72361 D15 0.58989 0.00001 0.00000 -0.00240 -0.00240 0.58749 D16 1.37911 -0.00001 0.00000 0.00073 0.00073 1.37984 D17 -1.59137 -0.00003 0.00000 -0.00088 -0.00088 -1.59225 D18 1.84721 -0.00001 0.00000 0.00018 0.00018 1.84739 D19 -2.12253 0.00003 0.00000 -0.00017 -0.00017 -2.12269 D20 0.40441 -0.00003 0.00000 -0.00007 -0.00006 0.40434 D21 2.71785 0.00001 0.00000 -0.00042 -0.00042 2.71744 D22 2.49003 0.00004 0.00000 0.00042 0.00042 2.49045 D23 -1.47971 0.00008 0.00000 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0.00059 0.00058 1.85457 D97 2.37193 0.00004 0.00000 -0.00046 -0.00046 2.37147 D98 2.76431 0.00003 0.00000 -0.00078 -0.00078 2.76353 D99 1.41682 -0.00003 0.00000 0.00017 0.00017 1.41699 D100 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D101 0.00024 0.00000 0.00000 -0.00023 -0.00023 0.00001 D102 2.53897 -0.00003 0.00000 0.00121 0.00121 2.54018 D103 -2.64295 0.00000 0.00000 0.00001 0.00001 -2.64294 D104 -0.10422 -0.00003 0.00000 0.00145 0.00145 -0.10277 D105 -1.55322 0.00007 0.00000 -0.00018 -0.00018 -1.55340 D106 0.98551 0.00004 0.00000 0.00126 0.00126 0.98677 D107 -2.00230 0.00005 0.00000 -0.00017 -0.00017 -2.00248 D108 0.53643 0.00002 0.00000 0.00127 0.00127 0.53770 D109 -1.78514 0.00000 0.00000 -0.00100 -0.00100 -1.78613 D110 2.31203 -0.00002 0.00000 -0.00069 -0.00069 2.31134 D111 2.18617 0.00002 0.00000 -0.00046 -0.00046 2.18571 D112 0.00015 0.00000 0.00000 -0.00015 -0.00015 0.00000 D113 -1.38305 0.00001 0.00000 -0.00125 -0.00125 -1.38430 D114 2.71411 -0.00001 0.00000 -0.00094 -0.00094 2.71317 D115 -2.49913 0.00003 0.00000 -0.00037 -0.00037 -2.49950 D116 1.59804 0.00001 0.00000 -0.00006 -0.00006 1.59798 D117 -2.35927 0.00001 0.00000 -0.00042 -0.00042 -2.35969 D118 1.73790 -0.00001 0.00000 -0.00011 -0.00011 1.73779 D119 0.31514 0.00004 0.00000 -0.00055 -0.00055 0.31459 D120 -1.87088 0.00001 0.00000 -0.00024 -0.00024 -1.87112 D121 0.44657 0.00006 0.00000 -0.00277 -0.00277 0.44380 D122 -2.68476 0.00003 0.00000 -0.00286 -0.00286 -2.68762 D123 3.12546 0.00002 0.00000 0.00031 0.00031 3.12576 D124 -0.00587 -0.00001 0.00000 0.00022 0.00022 -0.00565 D125 -0.79692 0.00003 0.00000 -0.00048 -0.00048 -0.79740 D126 2.35494 -0.00001 0.00000 -0.00057 -0.00057 2.35437 D127 -1.26777 -0.00002 0.00000 0.00014 0.00014 -1.26763 D128 1.88409 -0.00005 0.00000 0.00005 0.00005 1.88414 D129 -0.72601 0.00001 0.00000 -0.00097 -0.00097 -0.72698 D130 2.42585 -0.00003 0.00000 -0.00106 -0.00106 2.42479 D131 -1.63425 -0.00006 0.00000 0.00034 0.00034 -1.63391 D132 1.51761 -0.00009 0.00000 0.00025 0.00025 1.51786 D133 -0.53251 -0.00002 0.00000 0.00025 0.00025 -0.53226 D134 -2.53763 0.00003 0.00000 -0.00254 -0.00255 -2.54018 D135 0.00024 0.00000 0.00000 -0.00023 -0.00023 0.00001 D136 0.10532 0.00003 0.00000 -0.00256 -0.00256 0.10276 D137 2.64319 0.00000 0.00000 -0.00024 -0.00024 2.64294 D138 -0.98443 -0.00004 0.00000 -0.00234 -0.00235 -0.98678 D139 1.55344 -0.00007 0.00000 -0.00003 -0.00003 1.55341 D140 -0.53498 -0.00002 0.00000 -0.00271 -0.00271 -0.53769 D141 2.00289 -0.00005 0.00000 -0.00040 -0.00040 2.00249 D142 0.00015 0.00000 0.00000 -0.00015 -0.00015 0.00000 D143 -2.18590 -0.00002 0.00000 0.00019 0.00019 -2.18571 D144 -2.31166 0.00002 0.00000 0.00032 0.00032 -2.31134 D145 1.78548 0.00000 0.00000 0.00066 0.00066 1.78614 D146 -2.71412 0.00001 0.00000 0.00095 0.00095 -2.71318 D147 1.38301 -0.00001 0.00000 0.00129 0.00129 1.38430 D148 -1.59802 -0.00001 0.00000 0.00004 0.00004 -1.59798 D149 2.49912 -0.00003 0.00000 0.00038 0.00038 2.49949 D150 -1.73797 0.00001 0.00000 0.00018 0.00018 -1.73779 D151 2.35916 -0.00001 0.00000 0.00052 0.00052 2.35968 D152 1.87122 -0.00001 0.00000 -0.00010 -0.00010 1.87112 D153 -0.31483 -0.00004 0.00000 0.00025 0.00025 -0.31459 D154 0.00588 0.00001 0.00000 -0.00023 -0.00023 0.00565 D155 -3.12552 -0.00002 0.00000 -0.00025 -0.00025 -3.12577 D156 2.68487 -0.00003 0.00000 0.00276 0.00276 2.68763 D157 -0.44654 -0.00006 0.00000 0.00275 0.00275 -0.44379 D158 -2.35483 0.00001 0.00000 0.00048 0.00047 -2.35436 D159 0.79695 -0.00003 0.00000 0.00046 0.00046 0.79741 D160 -1.88422 0.00005 0.00000 0.00008 0.00008 -1.88414 D161 1.26756 0.00002 0.00000 0.00006 0.00006 1.26762 D162 -2.42593 0.00003 0.00000 0.00114 0.00114 -2.42479 D163 0.72585 -0.00001 0.00000 0.00112 0.00112 0.72698 D164 -1.51747 0.00009 0.00000 -0.00039 -0.00039 -1.51786 D165 1.63432 0.00006 0.00000 -0.00041 -0.00041 1.63391 D166 -0.00030 0.00000 0.00000 0.00030 0.00030 0.00000 D167 0.82455 -0.00005 0.00000 0.00084 0.00084 0.82539 D168 1.15444 -0.00004 0.00000 0.00035 0.00034 1.15479 D169 2.16097 -0.00003 0.00000 0.00028 0.00028 2.16124 D170 -2.09112 -0.00003 0.00000 0.00006 0.00006 -2.09106 D171 -0.82497 0.00005 0.00000 -0.00042 -0.00042 -0.82539 D172 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 D173 0.32977 0.00001 0.00000 -0.00038 -0.00038 0.32940 D174 1.33630 0.00002 0.00000 -0.00044 -0.00044 1.33585 D175 -2.91579 0.00002 0.00000 -0.00066 -0.00066 -2.91645 D176 -1.15496 0.00004 0.00000 0.00017 0.00017 -1.15479 D177 -0.33012 -0.00001 0.00000 0.00071 0.00071 -0.32940 D178 -0.00022 0.00000 0.00000 0.00021 0.00021 0.00000 D179 1.00630 0.00001 0.00000 0.00015 0.00015 1.00645 D180 3.03741 0.00000 0.00000 -0.00007 -0.00007 3.03733 D181 -2.16159 0.00003 0.00000 0.00035 0.00035 -2.16124 D182 -1.33675 -0.00002 0.00000 0.00089 0.00089 -1.33586 D183 -1.00685 -0.00001 0.00000 0.00039 0.00039 -1.00646 D184 -0.00033 0.00000 0.00000 0.00032 0.00032 0.00000 D185 2.03078 0.00000 0.00000 0.00011 0.00011 2.03088 D186 2.09046 0.00003 0.00000 0.00060 0.00060 2.09106 D187 2.91531 -0.00002 0.00000 0.00114 0.00114 2.91645 D188 -3.03798 0.00000 0.00000 0.00064 0.00064 -3.03734 D189 -2.03146 0.00000 0.00000 0.00058 0.00058 -2.03088 D190 -0.00036 0.00000 0.00000 0.00036 0.00036 0.00000 D191 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D192 0.80774 -0.00005 0.00000 0.00236 0.00236 0.81010 D193 2.97119 0.00002 0.00000 0.00161 0.00161 2.97281 D194 -0.80788 0.00005 0.00000 -0.00222 -0.00222 -0.81010 D195 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D196 2.16337 0.00007 0.00000 -0.00066 -0.00066 2.16271 D197 -2.97127 -0.00002 0.00000 -0.00153 -0.00153 -2.97280 D198 -2.16347 -0.00007 0.00000 0.00076 0.00076 -2.16270 D199 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D200 0.92869 -0.00005 0.00000 0.00021 0.00021 0.92889 D201 0.00955 0.00002 0.00000 -0.00036 -0.00036 0.00919 D202 -3.12392 -0.00001 0.00000 -0.00043 -0.00043 -3.12435 D203 -0.92883 0.00005 0.00000 -0.00006 -0.00006 -0.92890 D204 -0.00956 -0.00002 0.00000 0.00037 0.00036 -0.00919 D205 3.12397 0.00001 0.00000 0.00038 0.00038 3.12435 Item Value Threshold Converged? Maximum Force 0.000534 0.000450 NO RMS Force 0.000062 0.000300 YES Maximum Displacement 0.004773 0.001800 NO RMS Displacement 0.000731 0.001200 YES Predicted change in Energy= 3.030893D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.300271 -1.357919 0.301586 2 6 0 1.301587 1.356692 0.301158 3 6 0 -0.274019 -0.704284 -1.029343 4 1 0 0.149278 -1.349395 -1.803383 5 6 0 -0.273337 0.704150 -1.029573 6 1 0 0.150592 1.348598 -1.803818 7 1 0 1.152674 2.443796 0.195094 8 1 0 1.150307 -2.444911 0.195866 9 6 0 2.403424 0.760208 -0.506223 10 1 0 2.359458 1.142923 -1.560477 11 1 0 3.376131 1.127903 -0.074041 12 6 0 2.402686 -0.762758 -0.505983 13 1 0 2.358349 -1.145763 -1.560118 14 1 0 3.375038 -1.131252 -0.073683 15 6 0 0.837489 -0.698850 1.438201 16 1 0 0.336072 -1.254206 2.245387 17 6 0 0.838166 0.698432 1.437980 18 1 0 0.337295 1.254529 2.244994 19 6 0 -1.467807 -1.138979 -0.252325 20 8 0 -1.952326 -2.218655 0.046536 21 8 0 -2.157492 0.001048 0.205771 22 6 0 -1.466704 1.140257 -0.252701 23 8 0 -1.950177 2.220499 0.045808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.714611 0.000000 3 C 2.162637 2.915542 0.000000 4 H 2.399115 3.616604 1.092926 0.000000 5 C 2.915537 2.162647 1.408434 2.234823 0.000000 6 H 3.616590 2.399121 2.234822 2.697994 1.092924 7 H 3.806068 1.102370 3.666756 4.403296 2.561188 8 H 1.102370 3.806069 2.561177 2.489822 3.666750 9 C 2.521104 1.490537 3.096303 3.348765 2.728019 10 H 3.292926 2.151853 3.260287 3.339993 2.721394 11 H 3.260307 2.120577 4.194413 4.420431 3.796211 12 C 1.490538 2.521103 2.728016 2.665566 3.096299 13 H 2.151855 3.292928 2.721393 2.231734 3.260279 14 H 2.120581 3.260302 3.796209 3.666739 4.194408 15 C 1.392994 2.394474 2.706335 3.377086 3.048320 16 H 2.172280 3.395443 3.376164 4.054195 3.864182 17 C 2.394475 1.392993 3.048319 3.895459 2.706343 18 H 3.395444 2.172278 3.864186 4.817170 3.376178 19 C 2.831432 3.768855 1.489244 2.250561 2.329807 20 O 3.374211 4.841063 2.503508 2.931647 3.538334 21 O 3.716463 3.716464 2.360185 3.343889 2.360185 22 C 3.768855 2.831438 2.329808 3.348789 1.489243 23 O 4.841065 3.374216 3.538334 4.535567 2.503508 6 7 8 9 10 6 H 0.000000 7 H 2.489834 0.000000 8 H 4.403281 4.888708 0.000000 9 C 2.665560 2.211490 3.512268 0.000000 10 H 2.231727 2.496123 4.173648 1.122433 0.000000 11 H 3.666733 2.597646 4.218073 1.126116 1.800927 12 C 3.348750 3.512267 2.211490 1.522966 2.178404 13 H 3.339972 4.173649 2.496123 2.178406 2.288686 14 H 4.420415 4.218069 2.597650 2.169964 2.900660 15 C 3.895454 3.394242 2.165636 2.891676 3.834135 16 H 4.817162 4.306478 2.506251 3.987877 4.932030 17 C 3.377089 2.165635 3.394243 2.496753 3.391555 18 H 4.054206 2.506249 4.306481 3.475980 4.310824 19 C 3.348789 4.461321 2.959875 4.319469 4.643953 20 O 4.535567 5.603707 3.114454 5.305820 5.698612 21 O 3.343889 4.113919 4.113922 4.678164 4.982605 22 C 2.250559 2.959878 4.461322 3.897000 4.043489 23 O 2.931647 3.114455 5.603711 4.625044 4.723799 11 12 13 14 15 11 H 0.000000 12 C 2.169969 0.000000 13 H 2.900665 1.122434 0.000000 14 H 2.259155 1.126116 1.800932 0.000000 15 C 3.473990 2.496753 3.391557 2.985284 0.000000 16 H 4.505124 3.475982 4.310827 3.824724 1.100630 17 C 2.985284 2.891676 3.834136 3.473987 1.397282 18 H 3.824720 3.987877 4.932031 4.505119 2.171820 19 C 5.351101 3.897000 4.043493 4.846145 2.892401 20 O 6.293364 4.625045 4.723806 5.438538 3.468371 21 O 5.654121 4.678165 4.982606 5.654121 3.313405 22 C 4.846145 4.319468 4.643948 5.351100 3.398643 23 O 5.438537 5.305819 5.698606 6.293363 4.269946 16 17 18 19 20 16 H 0.000000 17 C 2.171819 0.000000 18 H 2.508735 1.100630 0.000000 19 C 3.083152 3.398636 3.901779 0.000000 20 O 3.316907 4.269936 4.705166 1.220564 0.000000 21 O 3.457392 3.313405 3.457399 1.408964 2.234845 22 C 3.901782 2.892411 3.083172 2.279237 3.407002 23 O 4.705174 3.468385 3.316933 3.407001 4.439154 21 22 23 21 O 0.000000 22 C 1.408965 0.000000 23 O 2.234844 1.220564 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 1.303731 -1.357307 0.296986 2 6 0 1.303733 1.357305 0.297001 3 6 0 -0.277421 -0.704217 -1.026053 4 1 0 0.142365 -1.348997 -1.802279 5 6 0 -0.277421 0.704218 -1.026053 6 1 0 0.142372 1.348997 -1.802273 7 1 0 1.153772 2.444353 0.191853 8 1 0 1.153773 -2.444354 0.191827 9 6 0 2.401862 0.761486 -0.515904 10 1 0 2.352511 1.144352 -1.569865 11 1 0 3.376510 1.129582 -0.088465 12 6 0 2.401861 -0.761480 -0.515912 13 1 0 2.352509 -1.144334 -1.569879 14 1 0 3.376511 -1.129573 -0.088475 15 6 0 0.846242 -0.698648 1.435979 16 1 0 0.349082 -1.254378 2.245537 17 6 0 0.846243 0.698634 1.435986 18 1 0 0.349090 1.254357 2.245553 19 6 0 -1.467152 -1.139617 -0.243228 20 8 0 -1.949668 -2.219576 0.057841 21 8 0 -2.155120 0.000001 0.218453 22 6 0 -1.467152 1.139620 -0.243232 23 8 0 -1.949669 2.219578 0.057837 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578187 0.8579770 0.6508709 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6128969121 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = -0.515048264522E-01 A.U. after 12 cycles Convg = 0.5660D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050113 -0.000006421 0.000062839 2 6 0.000049695 0.000006582 0.000062483 3 6 -0.000048685 0.000044581 -0.000045639 4 1 0.000000440 -0.000000024 0.000001253 5 6 -0.000048831 -0.000045121 -0.000044779 6 1 0.000000830 0.000000776 0.000000367 7 1 -0.000005994 -0.000005553 -0.000007624 8 1 -0.000005978 0.000005552 -0.000007435 9 6 -0.000016722 -0.000000933 -0.000002756 10 1 0.000000512 0.000000126 0.000000198 11 1 -0.000001262 -0.000000749 0.000002579 12 6 -0.000016451 0.000001154 -0.000003250 13 1 0.000000733 0.000000266 0.000001501 14 1 -0.000001551 0.000000105 0.000002386 15 6 0.000011824 -0.000039742 -0.000014406 16 1 -0.000004906 0.000000051 -0.000000534 17 6 0.000012088 0.000039616 -0.000013917 18 1 -0.000005204 -0.000000195 -0.000000632 19 6 0.000016609 0.000009267 0.000004668 20 8 -0.000001916 -0.000001607 -0.000000066 21 8 -0.000000201 -0.000000037 -0.000002394 22 6 0.000016784 -0.000009345 0.000005471 23 8 -0.000001925 0.000001652 -0.000000312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062839 RMS 0.000021303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024284 RMS 0.000003842 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.02578 0.00033 0.00118 0.00252 0.00296 Eigenvalues --- 0.00377 0.00505 0.00518 0.00659 0.00710 Eigenvalues --- 0.00796 0.00903 0.00963 0.00987 0.01133 Eigenvalues --- 0.01139 0.01381 0.01438 0.01444 0.01533 Eigenvalues --- 0.01556 0.02000 0.02037 0.02246 0.02306 Eigenvalues --- 0.03075 0.03083 0.03353 0.03600 0.03740 Eigenvalues --- 0.04439 0.04552 0.05490 0.05657 0.06291 Eigenvalues --- 0.06446 0.07427 0.07888 0.08090 0.11867 Eigenvalues --- 0.14652 0.16649 0.17272 0.22030 0.22056 Eigenvalues --- 0.24490 0.25578 0.25684 0.27175 0.27729 Eigenvalues --- 0.29023 0.32447 0.32782 0.33433 0.33534 Eigenvalues --- 0.35365 0.35428 0.38283 0.38982 0.45673 Eigenvalues --- 0.62129 1.16536 1.17601 Eigenvectors required to have negative eigenvalues: R1 R7 R22 R15 R12 1 0.30941 0.30923 0.20889 0.20889 0.17514 R6 R2 R8 D65 D95 1 0.17509 0.13247 0.13233 0.12355 -0.12322 RFO step: Lambda0=9.599255800D-08 Lambda=-4.73274623D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010843 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.08679 0.00002 0.00000 -0.00048 -0.00048 4.08631 R2 4.53367 0.00001 0.00000 0.00031 0.00031 4.53398 R3 2.08318 -0.00001 0.00000 -0.00001 -0.00001 2.08317 R4 2.81671 -0.00001 0.00000 -0.00001 -0.00001 2.81670 R5 2.63238 -0.00002 0.00000 0.00011 0.00011 2.63249 R6 5.35063 0.00000 0.00000 -0.00084 -0.00084 5.34980 R7 4.08681 0.00002 0.00000 -0.00050 -0.00050 4.08631 R8 4.53368 0.00001 0.00000 0.00030 0.00030 4.53398 R9 2.08318 -0.00001 0.00000 -0.00001 -0.00001 2.08317 R10 2.81671 -0.00001 0.00000 -0.00001 -0.00001 2.81670 R11 2.63238 -0.00002 0.00000 0.00011 0.00011 2.63249 R12 5.35064 0.00000 0.00000 -0.00082 -0.00082 5.34982 R13 2.06533 0.00000 0.00000 0.00001 0.00001 2.06534 R14 2.66155 -0.00002 0.00000 0.00010 0.00010 2.66166 R15 4.83992 0.00001 0.00000 -0.00067 -0.00067 4.83925 R16 5.15520 0.00000 0.00000 -0.00037 -0.00037 5.15484 R17 5.14269 0.00000 0.00000 -0.00021 -0.00021 5.14247 R18 5.11423 0.00000 0.00000 0.00014 0.00014 5.11438 R19 2.81426 -0.00001 0.00000 -0.00003 -0.00003 2.81423 R20 5.03719 0.00000 0.00000 0.00034 0.00034 5.03753 R21 2.06533 0.00000 0.00000 0.00001 0.00001 2.06534 R22 4.83994 0.00001 0.00000 -0.00068 -0.00068 4.83926 R23 5.15521 0.00000 0.00000 -0.00038 -0.00038 5.15483 R24 5.14269 0.00000 0.00000 -0.00026 -0.00026 5.14243 R25 5.11425 0.00000 0.00000 0.00013 0.00013 5.11437 R26 2.81426 -0.00001 0.00000 -0.00003 -0.00003 2.81423 R27 5.03718 0.00000 0.00000 0.00035 0.00035 5.03753 R28 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 R29 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R30 2.87799 -0.00001 0.00000 0.00000 0.00000 2.87799 R31 2.12109 0.00000 0.00000 -0.00001 -0.00001 2.12109 R32 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R33 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R34 2.64048 0.00002 0.00000 -0.00008 -0.00008 2.64040 R35 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R36 2.30653 0.00000 0.00000 0.00001 0.00001 2.30654 R37 2.66256 -0.00001 0.00000 0.00000 0.00000 2.66255 R38 2.66256 -0.00001 0.00000 -0.00001 -0.00001 2.66255 R39 2.30653 0.00000 0.00000 0.00001 0.00001 2.30654 A1 1.42437 0.00000 0.00000 -0.00011 -0.00011 1.42426 A2 2.15897 0.00000 0.00000 0.00021 0.00021 2.15918 A3 0.87507 0.00000 0.00000 0.00008 0.00008 0.87516 A4 2.02904 0.00000 0.00000 0.00002 0.00002 2.02907 A5 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A6 1.49522 0.00000 0.00000 -0.00014 -0.00014 1.49508 A7 2.09310 0.00000 0.00000 -0.00007 -0.00007 2.09302 A8 2.19715 -0.00001 0.00000 0.00012 0.00012 2.19727 A9 1.36765 0.00000 0.00000 0.00014 0.00014 1.36779 A10 1.42437 0.00000 0.00000 -0.00012 -0.00012 1.42426 A11 2.15897 0.00000 0.00000 0.00021 0.00021 2.15918 A12 0.87507 0.00000 0.00000 0.00008 0.00008 0.87515 A13 2.02905 0.00000 0.00000 0.00002 0.00002 2.02907 A14 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A15 1.49521 0.00000 0.00000 -0.00012 -0.00012 1.49509 A16 2.09310 0.00000 0.00000 -0.00007 -0.00007 2.09303 A17 2.19714 -0.00001 0.00000 0.00012 0.00012 2.19726 A18 1.36766 0.00000 0.00000 0.00013 0.00013 1.36779 A19 1.87757 0.00000 0.00000 0.00000 0.00000 1.87758 A20 0.88520 0.00000 0.00000 0.00006 0.00006 0.88526 A21 2.20180 0.00000 0.00000 -0.00010 -0.00010 2.20170 A22 1.28935 0.00000 0.00000 0.00033 0.00033 1.28968 A23 0.91660 0.00000 0.00000 0.00028 0.00028 0.91688 A24 2.08043 -0.00001 0.00000 0.00039 0.00039 2.08082 A25 2.10330 0.00000 0.00000 -0.00001 -0.00001 2.10329 A26 2.31778 0.00000 0.00000 0.00007 0.00007 2.31786 A27 1.59179 0.00000 0.00000 0.00000 0.00000 1.59179 A28 1.73323 0.00000 0.00000 0.00002 0.00002 1.73325 A29 1.56874 0.00000 0.00000 -0.00002 -0.00002 1.56872 A30 1.86749 0.00000 0.00000 -0.00002 -0.00002 1.86748 A31 0.86057 0.00000 0.00000 0.00009 0.00009 0.86067 A32 0.98258 0.00000 0.00000 0.00008 0.00008 0.98266 A33 0.84570 -0.00001 0.00000 0.00006 0.00006 0.84576 A34 1.56862 0.00000 0.00000 -0.00019 -0.00019 1.56843 A35 0.95470 0.00000 0.00000 0.00002 0.00002 0.95472 A36 2.31880 -0.00001 0.00000 -0.00015 -0.00015 2.31865 A37 1.34989 0.00000 0.00000 0.00004 0.00004 1.34993 A38 2.54953 0.00000 0.00000 -0.00010 -0.00010 2.54943 A39 1.42437 0.00000 0.00000 -0.00018 -0.00018 1.42419 A40 1.87757 0.00000 0.00000 0.00000 0.00000 1.87757 A41 0.88520 0.00000 0.00000 0.00007 0.00007 0.88526 A42 2.20180 0.00000 0.00000 -0.00010 -0.00010 2.20170 A43 2.31778 0.00000 0.00000 0.00007 0.00007 2.31785 A44 1.59179 0.00000 0.00000 -0.00002 -0.00002 1.59177 A45 1.73324 0.00000 0.00000 -0.00001 -0.00001 1.73323 A46 1.56873 0.00000 0.00000 -0.00001 -0.00001 1.56872 A47 1.86749 0.00000 0.00000 -0.00002 -0.00002 1.86748 A48 1.28936 0.00000 0.00000 0.00032 0.00032 1.28967 A49 0.91659 0.00000 0.00000 0.00029 0.00029 0.91689 A50 2.08042 -0.00001 0.00000 0.00039 0.00039 2.08081 A51 2.10331 0.00000 0.00000 -0.00002 -0.00002 2.10329 A52 0.86057 0.00000 0.00000 0.00010 0.00010 0.86067 A53 0.98258 0.00000 0.00000 0.00009 0.00009 0.98266 A54 0.84570 -0.00001 0.00000 0.00006 0.00006 0.84576 A55 1.56861 0.00000 0.00000 -0.00016 -0.00016 1.56845 A56 0.95469 0.00000 0.00000 0.00002 0.00002 0.95472 A57 2.31880 -0.00001 0.00000 -0.00014 -0.00014 2.31866 A58 1.34988 0.00000 0.00000 0.00005 0.00005 1.34993 A59 2.54953 0.00000 0.00000 -0.00007 -0.00007 2.54946 A60 1.42437 0.00000 0.00000 -0.00018 -0.00018 1.42419 A61 1.92129 0.00000 0.00000 0.00001 0.00001 1.92130 A62 1.87546 0.00000 0.00000 0.00001 0.00001 1.87547 A63 1.98203 0.00000 0.00000 -0.00003 -0.00003 1.98199 A64 2.75947 0.00000 0.00000 -0.00004 -0.00004 2.75943 A65 1.54980 0.00000 0.00000 0.00002 0.00002 1.54982 A66 0.96963 0.00000 0.00000 0.00001 0.00001 0.96964 A67 2.57694 0.00000 0.00000 0.00003 0.00003 2.57698 A68 1.79303 0.00000 0.00000 -0.00002 -0.00002 1.79301 A69 1.85769 0.00000 0.00000 0.00001 0.00001 1.85770 A70 1.91888 0.00000 0.00000 0.00002 0.00002 1.91890 A71 1.90379 0.00000 0.00000 -0.00001 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0.00002 0.00002 1.57287 A91 2.07209 0.00000 0.00000 0.00011 0.00011 2.07220 A92 2.10008 0.00000 0.00000 0.00004 0.00004 2.10012 A93 1.84604 0.00000 0.00000 -0.00002 -0.00002 1.84602 A94 2.06861 0.00000 0.00000 -0.00006 -0.00006 2.06855 A95 2.35204 0.00000 0.00000 0.00000 0.00000 2.35203 A96 1.90270 0.00000 0.00000 0.00002 0.00002 1.90272 A97 2.02841 0.00000 0.00000 -0.00001 -0.00001 2.02839 A98 1.88433 0.00000 0.00000 0.00000 0.00000 1.88433 A99 2.06860 0.00000 0.00000 -0.00006 -0.00006 2.06855 A100 1.84604 0.00000 0.00000 -0.00002 -0.00002 1.84602 A101 1.90270 0.00000 0.00000 0.00002 0.00002 1.90272 A102 2.35204 0.00000 0.00000 0.00000 0.00000 2.35203 A103 2.02841 0.00000 0.00000 -0.00001 -0.00001 2.02839 D1 2.96494 -0.00001 0.00000 -0.00015 -0.00015 2.96479 D2 0.80501 -0.00001 0.00000 -0.00016 -0.00016 0.80485 D3 -1.21117 -0.00001 0.00000 -0.00018 -0.00018 -1.21134 D4 -0.56193 0.00000 0.00000 -0.00029 -0.00029 -0.56222 D5 -2.72186 0.00000 0.00000 -0.00029 -0.00029 -2.72216 D6 1.54515 0.00000 0.00000 -0.00032 -0.00032 1.54483 D7 1.13839 0.00000 0.00000 -0.00007 -0.00007 1.13832 D8 -1.02154 0.00000 0.00000 -0.00007 -0.00007 -1.02162 D9 -3.03772 0.00000 0.00000 -0.00009 -0.00009 -3.03781 D10 1.77234 0.00000 0.00000 0.00008 0.00008 1.77242 D11 -1.19974 0.00000 0.00000 0.00015 0.00015 -1.19959 D12 0.01836 0.00000 0.00000 0.00008 0.00008 0.01843 D13 -2.95373 0.00000 0.00000 0.00015 0.00015 -2.95358 D14 -2.72361 0.00000 0.00000 0.00022 0.00022 -2.72339 D15 0.58749 0.00000 0.00000 0.00029 0.00029 0.58778 D16 1.37984 0.00000 0.00000 0.00000 0.00000 1.37984 D17 -1.59225 0.00000 0.00000 0.00007 0.00007 -1.59218 D18 1.84739 0.00000 0.00000 0.00007 0.00007 1.84746 D19 -2.12269 0.00000 0.00000 -0.00003 -0.00003 -2.12272 D20 0.40434 0.00000 0.00000 0.00009 0.00009 0.40443 D21 2.71744 0.00000 0.00000 -0.00001 -0.00001 2.71743 D22 2.49045 0.00000 0.00000 0.00005 0.00005 2.49050 D23 -1.47964 0.00000 0.00000 -0.00005 -0.00005 -1.47969 D24 -1.72168 0.00000 0.00000 0.00008 0.00008 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0.00007 0.00007 -0.82532 D172 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D173 0.32940 0.00000 0.00000 0.00006 0.00006 0.32946 D174 1.33585 0.00000 0.00000 0.00007 0.00007 1.33592 D175 -2.91645 0.00000 0.00000 0.00009 0.00009 -2.91636 D176 -1.15479 0.00000 0.00000 0.00003 0.00003 -1.15477 D177 -0.32940 0.00000 0.00000 -0.00003 -0.00003 -0.32944 D178 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 D179 1.00645 0.00000 0.00000 0.00003 0.00003 1.00648 D180 3.03733 0.00000 0.00000 0.00005 0.00005 3.03738 D181 -2.16124 0.00000 0.00000 0.00002 0.00002 -2.16122 D182 -1.33586 0.00000 0.00000 -0.00004 -0.00004 -1.33589 D183 -1.00646 0.00000 0.00000 0.00001 0.00001 -1.00644 D184 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D185 2.03088 0.00000 0.00000 0.00004 0.00004 2.03093 D186 2.09106 0.00000 0.00000 0.00000 0.00000 2.09106 D187 2.91645 0.00000 0.00000 -0.00006 -0.00006 2.91639 D188 -3.03734 0.00000 0.00000 -0.00001 -0.00001 -3.03734 D189 -2.03088 0.00000 0.00000 0.00000 0.00000 -2.03088 D190 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D191 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D192 0.81010 0.00000 0.00000 -0.00024 -0.00024 0.80986 D193 2.97281 0.00000 0.00000 -0.00008 -0.00008 2.97273 D194 -0.81010 0.00000 0.00000 0.00025 0.00025 -0.80985 D195 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D196 2.16271 0.00000 0.00000 0.00017 0.00017 2.16288 D197 -2.97280 0.00000 0.00000 0.00008 0.00008 -2.97272 D198 -2.16270 0.00000 0.00000 -0.00017 -0.00017 -2.16287 D199 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D200 0.92889 0.00000 0.00000 0.00012 0.00012 0.92902 D201 0.00919 0.00000 0.00000 0.00002 0.00002 0.00921 D202 -3.12435 0.00000 0.00000 0.00001 0.00001 -3.12434 D203 -0.92890 0.00000 0.00000 -0.00011 -0.00011 -0.92901 D204 -0.00919 0.00000 0.00000 -0.00002 -0.00002 -0.00921 D205 3.12435 0.00000 0.00000 -0.00001 -0.00001 3.12434 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000602 0.001800 YES RMS Displacement 0.000108 0.001200 YES Predicted change in Energy= 2.433270D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.1626 -DE/DX = 0.0 ! ! R2 R(1,4) 2.3991 -DE/DX = 0.0 ! ! R3 R(1,8) 1.1024 -DE/DX = 0.0 ! ! R4 R(1,12) 1.4905 -DE/DX = 0.0 ! ! R5 R(1,15) 1.393 -DE/DX = 0.0 ! ! R6 R(1,19) 2.8314 -DE/DX = 0.0 ! ! R7 R(2,5) 2.1626 -DE/DX = 0.0 ! ! R8 R(2,6) 2.3991 -DE/DX = 0.0 ! ! R9 R(2,7) 1.1024 -DE/DX = 0.0 ! ! R10 R(2,9) 1.4905 -DE/DX = 0.0 ! ! R11 R(2,17) 1.393 -DE/DX = 0.0 ! ! R12 R(2,22) 2.8314 -DE/DX = 0.0 ! ! R13 R(3,4) 1.0929 -DE/DX = 0.0 ! ! R14 R(3,5) 1.4084 -DE/DX = 0.0 ! ! R15 R(3,8) 2.5612 -DE/DX = 0.0 ! ! R16 R(3,12) 2.728 -DE/DX = 0.0 ! ! R17 R(3,13) 2.7214 -DE/DX = 0.0 ! ! R18 R(3,15) 2.7063 -DE/DX = 0.0 ! ! R19 R(3,19) 1.4892 -DE/DX = 0.0 ! ! R20 R(4,12) 2.6656 -DE/DX = 0.0 ! ! R21 R(5,6) 1.0929 -DE/DX = 0.0 ! ! R22 R(5,7) 2.5612 -DE/DX = 0.0 ! ! R23 R(5,9) 2.728 -DE/DX = 0.0 ! ! R24 R(5,10) 2.7214 -DE/DX = 0.0 ! ! R25 R(5,17) 2.7063 -DE/DX = 0.0 ! ! R26 R(5,22) 1.4892 -DE/DX = 0.0 ! ! R27 R(6,9) 2.6656 -DE/DX = 0.0 ! ! R28 R(9,10) 1.1224 -DE/DX = 0.0 ! ! R29 R(9,11) 1.1261 -DE/DX = 0.0 ! ! R30 R(9,12) 1.523 -DE/DX = 0.0 ! ! R31 R(12,13) 1.1224 -DE/DX = 0.0 ! ! R32 R(12,14) 1.1261 -DE/DX = 0.0 ! ! R33 R(15,16) 1.1006 -DE/DX = 0.0 ! ! R34 R(15,17) 1.3973 -DE/DX = 0.0 ! ! R35 R(17,18) 1.1006 -DE/DX = 0.0 ! ! R36 R(19,20) 1.2206 -DE/DX = 0.0 ! ! R37 R(19,21) 1.409 -DE/DX = 0.0 ! ! R38 R(21,22) 1.409 -DE/DX = 0.0 ! ! R39 R(22,23) 1.2206 -DE/DX = 0.0 ! ! A1 A(4,1,8) 81.6103 -DE/DX = 0.0 ! ! A2 A(4,1,15) 123.7 -DE/DX = 0.0 ! ! A3 A(4,1,19) 50.138 -DE/DX = 0.0 ! ! A4 A(8,1,12) 116.2557 -DE/DX = 0.0 ! ! A5 A(8,1,15) 119.9728 -DE/DX = 0.0 ! ! A6 A(8,1,19) 85.6695 -DE/DX = 0.0 ! ! A7 A(12,1,15) 119.9256 -DE/DX = 0.0 ! ! A8 A(12,1,19) 125.8874 -DE/DX = 0.0 ! ! A9 A(15,1,19) 78.3608 -DE/DX = 0.0 ! ! A10 A(6,2,7) 81.6107 -DE/DX = 0.0 ! ! A11 A(6,2,17) 123.6999 -DE/DX = 0.0 ! ! A12 A(6,2,22) 50.1378 -DE/DX = 0.0 ! ! A13 A(7,2,9) 116.2558 -DE/DX = 0.0 ! ! A14 A(7,2,17) 119.9727 -DE/DX = 0.0 ! ! A15 A(7,2,22) 85.6694 -DE/DX = 0.0 ! ! A16 A(9,2,17) 119.9257 -DE/DX = 0.0 ! ! A17 A(9,2,22) 125.887 -DE/DX = 0.0 ! ! A18 A(17,2,22) 78.361 -DE/DX = 0.0 ! ! A19 A(1,3,5) 107.5771 -DE/DX = 0.0 ! ! A20 A(1,3,13) 50.7181 -DE/DX = 0.0 ! ! A21 A(4,3,5) 126.154 -DE/DX = 0.0 ! ! A22 A(4,3,8) 73.8745 -DE/DX = 0.0 ! ! A23 A(4,3,13) 52.5173 -DE/DX = 0.0 ! ! A24 A(4,3,15) 119.1996 -DE/DX = 0.0 ! ! A25 A(4,3,19) 120.5105 -DE/DX = 0.0 ! ! A26 A(5,3,8) 132.7991 -DE/DX = 0.0 ! ! A27 A(5,3,12) 91.2028 -DE/DX = 0.0 ! ! A28 A(5,3,13) 99.307 -DE/DX = 0.0 ! ! A29 A(5,3,15) 89.8821 -DE/DX = 0.0 ! ! A30 A(5,3,19) 106.9995 -DE/DX = 0.0 ! ! A31 A(8,3,12) 49.3071 -DE/DX = 0.0 ! ! A32 A(8,3,13) 56.2976 -DE/DX = 0.0 ! ! A33 A(8,3,15) 48.4552 -DE/DX = 0.0 ! ! A34 A(8,3,19) 89.8752 -DE/DX = 0.0 ! ! A35 A(12,3,15) 54.7001 -DE/DX = 0.0 ! ! A36 A(12,3,19) 132.8574 -DE/DX = 0.0 ! ! A37 A(13,3,15) 77.3429 -DE/DX = 0.0 ! ! A38 A(13,3,19) 146.0775 -DE/DX = 0.0 ! ! A39 A(15,3,19) 81.6103 -DE/DX = 0.0 ! ! A40 A(2,5,3) 107.5769 -DE/DX = 0.0 ! ! A41 A(2,5,10) 50.718 -DE/DX = 0.0 ! ! A42 A(3,5,6) 126.1541 -DE/DX = 0.0 ! ! A43 A(3,5,7) 132.7987 -DE/DX = 0.0 ! ! A44 A(3,5,9) 91.2029 -DE/DX = 0.0 ! ! A45 A(3,5,10) 99.3074 -DE/DX = 0.0 ! ! A46 A(3,5,17) 89.8818 -DE/DX = 0.0 ! ! A47 A(3,5,22) 106.9996 -DE/DX = 0.0 ! ! A48 A(6,5,7) 73.8746 -DE/DX = 0.0 ! ! A49 A(6,5,10) 52.5168 -DE/DX = 0.0 ! ! A50 A(6,5,17) 119.1994 -DE/DX = 0.0 ! ! A51 A(6,5,22) 120.5106 -DE/DX = 0.0 ! ! A52 A(7,5,9) 49.307 -DE/DX = 0.0 ! ! A53 A(7,5,10) 56.2975 -DE/DX = 0.0 ! ! A54 A(7,5,17) 48.455 -DE/DX = 0.0 ! ! A55 A(7,5,22) 89.8749 -DE/DX = 0.0 ! ! A56 A(9,5,17) 54.6999 -DE/DX = 0.0 ! ! A57 A(9,5,22) 132.8573 -DE/DX = 0.0 ! ! A58 A(10,5,17) 77.3427 -DE/DX = 0.0 ! ! A59 A(10,5,22) 146.0771 -DE/DX = 0.0 ! ! A60 A(17,5,22) 81.6104 -DE/DX = 0.0 ! ! A61 A(2,9,10) 110.082 -DE/DX = 0.0 ! ! A62 A(2,9,11) 107.4558 -DE/DX = 0.0 ! ! A63 A(2,9,12) 113.5617 -DE/DX = 0.0 ! ! A64 A(5,9,11) 158.1061 -DE/DX = 0.0 ! ! A65 A(5,9,12) 88.797 -DE/DX = 0.0 ! ! A66 A(6,9,10) 55.5559 -DE/DX = 0.0 ! ! A67 A(6,9,11) 147.6481 -DE/DX = 0.0 ! ! A68 A(6,9,12) 102.7328 -DE/DX = 0.0 ! ! A69 A(10,9,11) 106.4376 -DE/DX = 0.0 ! ! A70 A(10,9,12) 109.9438 -DE/DX = 0.0 ! ! A71 A(11,9,12) 109.0791 -DE/DX = 0.0 ! ! A72 A(1,12,9) 113.5617 -DE/DX = 0.0 ! ! A73 A(1,12,13) 110.0819 -DE/DX = 0.0 ! ! A74 A(1,12,14) 107.456 -DE/DX = 0.0 ! ! A75 A(3,12,9) 88.7973 -DE/DX = 0.0 ! ! A76 A(3,12,14) 158.1061 -DE/DX = 0.0 ! ! A77 A(4,12,9) 102.7333 -DE/DX = 0.0 ! ! A78 A(4,12,13) 55.556 -DE/DX = 0.0 ! ! A79 A(4,12,14) 147.648 -DE/DX = 0.0 ! ! A80 A(9,12,13) 109.9438 -DE/DX = 0.0 ! ! A81 A(9,12,14) 109.0788 -DE/DX = 0.0 ! ! A82 A(13,12,14) 106.4379 -DE/DX = 0.0 ! ! A83 A(1,15,16) 120.7321 -DE/DX = 0.0 ! ! A84 A(1,15,17) 118.2189 -DE/DX = 0.0 ! ! A85 A(3,15,16) 118.7218 -DE/DX = 0.0 ! ! A86 A(3,15,17) 90.1182 -DE/DX = 0.0 ! ! A87 A(16,15,17) 120.3258 -DE/DX = 0.0 ! ! A88 A(2,17,15) 118.2189 -DE/DX = 0.0 ! ! A89 A(2,17,18) 120.7321 -DE/DX = 0.0 ! ! A90 A(5,17,15) 90.1179 -DE/DX = 0.0 ! ! A91 A(5,17,18) 118.7223 -DE/DX = 0.0 ! ! A92 A(15,17,18) 120.3258 -DE/DX = 0.0 ! ! A93 A(1,19,20) 105.7702 -DE/DX = 0.0 ! ! A94 A(1,19,21) 118.5226 -DE/DX = 0.0 ! ! A95 A(3,19,20) 134.7617 -DE/DX = 0.0 ! ! A96 A(3,19,21) 109.0169 -DE/DX = 0.0 ! ! A97 A(20,19,21) 116.2192 -DE/DX = 0.0 ! ! A98 A(19,21,22) 107.9643 -DE/DX = 0.0 ! ! A99 A(2,22,21) 118.5223 -DE/DX = 0.0 ! ! A100 A(2,22,23) 105.7702 -DE/DX = 0.0 ! ! A101 A(5,22,21) 109.0169 -DE/DX = 0.0 ! ! A102 A(5,22,23) 134.7618 -DE/DX = 0.0 ! ! A103 A(21,22,23) 116.2191 -DE/DX = 0.0 ! ! D1 D(8,1,12,9) 169.8786 -DE/DX = 0.0 ! ! D2 D(8,1,12,13) 46.1237 -DE/DX = 0.0 ! ! D3 D(8,1,12,14) -69.3947 -DE/DX = 0.0 ! ! D4 D(15,1,12,9) -32.1962 -DE/DX = 0.0 ! ! D5 D(15,1,12,13) -155.9512 -DE/DX = 0.0 ! ! D6 D(15,1,12,14) 88.5305 -DE/DX = 0.0 ! ! D7 D(19,1,12,9) 65.2248 -DE/DX = 0.0 ! ! D8 D(19,1,12,13) -58.5302 -DE/DX = 0.0 ! ! D9 D(19,1,12,14) -174.0485 -DE/DX = 0.0 ! ! D10 D(4,1,15,16) 101.5479 -DE/DX = 0.0 ! ! D11 D(4,1,15,17) -68.7402 -DE/DX = 0.0 ! ! D12 D(8,1,15,16) 1.0517 -DE/DX = 0.0 ! ! D13 D(8,1,15,17) -169.2363 -DE/DX = 0.0 ! ! D14 D(12,1,15,16) -156.0511 -DE/DX = 0.0 ! ! D15 D(12,1,15,17) 33.6608 -DE/DX = 0.0 ! ! D16 D(19,1,15,16) 79.0588 -DE/DX = 0.0 ! ! D17 D(19,1,15,17) -91.2292 -DE/DX = 0.0 ! ! D18 D(4,1,19,20) 105.8479 -DE/DX = 0.0 ! ! D19 D(4,1,19,21) -121.6215 -DE/DX = 0.0 ! ! D20 D(8,1,19,20) 23.1671 -DE/DX = 0.0 ! ! D21 D(8,1,19,21) 155.6977 -DE/DX = 0.0 ! ! D22 D(12,1,19,20) 142.6921 -DE/DX = 0.0 ! ! D23 D(12,1,19,21) -84.7773 -DE/DX = 0.0 ! ! D24 D(15,1,19,20) -98.645 -DE/DX = 0.0 ! ! D25 D(15,1,19,21) 33.8856 -DE/DX = 0.0 ! ! D26 D(7,2,9,10) -46.1235 -DE/DX = 0.0 ! ! D27 D(7,2,9,11) 69.3945 -DE/DX = 0.0 ! ! D28 D(7,2,9,12) -169.8785 -DE/DX = 0.0 ! ! D29 D(17,2,9,10) 155.9511 -DE/DX = 0.0 ! ! D30 D(17,2,9,11) -88.5309 -DE/DX = 0.0 ! ! D31 D(17,2,9,12) 32.1961 -DE/DX = 0.0 ! ! D32 D(22,2,9,10) 58.53 -DE/DX = 0.0 ! ! D33 D(22,2,9,11) 174.048 -DE/DX = 0.0 ! ! D34 D(22,2,9,12) -65.225 -DE/DX = 0.0 ! ! D35 D(6,2,17,15) 68.7395 -DE/DX = 0.0 ! ! D36 D(6,2,17,18) -101.549 -DE/DX = 0.0 ! ! D37 D(7,2,17,15) 169.236 -DE/DX = 0.0 ! ! D38 D(7,2,17,18) -1.0524 -DE/DX = 0.0 ! ! D39 D(9,2,17,15) -33.6608 -DE/DX = 0.0 ! ! D40 D(9,2,17,18) 156.0508 -DE/DX = 0.0 ! ! D41 D(22,2,17,15) 91.229 -DE/DX = 0.0 ! ! D42 D(22,2,17,18) -79.0595 -DE/DX = 0.0 ! ! D43 D(6,2,22,21) 121.6218 -DE/DX = 0.0 ! ! D44 D(6,2,22,23) -105.848 -DE/DX = 0.0 ! ! D45 D(7,2,22,21) -155.6968 -DE/DX = 0.0 ! ! D46 D(7,2,22,23) -23.1666 -DE/DX = 0.0 ! ! D47 D(9,2,22,21) 84.7783 -DE/DX = 0.0 ! ! D48 D(9,2,22,23) -142.6915 -DE/DX = 0.0 ! ! D49 D(17,2,22,21) -33.8847 -DE/DX = 0.0 ! ! D50 D(17,2,22,23) 98.6455 -DE/DX = 0.0 ! ! D51 D(12,3,4,1) 30.4965 -DE/DX = 0.0 ! ! D52 D(1,3,5,2) -0.0003 -DE/DX = 0.0 ! ! D53 D(1,3,5,6) 101.5158 -DE/DX = 0.0 ! ! D54 D(1,3,5,7) -0.4758 -DE/DX = 0.0 ! ! D55 D(1,3,5,9) 29.1407 -DE/DX = 0.0 ! ! D56 D(1,3,5,10) 51.604 -DE/DX = 0.0 ! ! D57 D(1,3,5,17) -25.5471 -DE/DX = 0.0 ! ! D58 D(1,3,5,22) -106.7347 -DE/DX = 0.0 ! ! D59 D(4,3,5,2) -101.5168 -DE/DX = 0.0 ! ! D60 D(4,3,5,6) -0.0007 -DE/DX = 0.0 ! ! D61 D(4,3,5,7) -101.9923 -DE/DX = 0.0 ! ! D62 D(4,3,5,9) -72.3757 -DE/DX = 0.0 ! ! D63 D(4,3,5,10) -49.9125 -DE/DX = 0.0 ! ! D64 D(4,3,5,17) -127.0636 -DE/DX = 0.0 ! ! D65 D(4,3,5,22) 151.7488 -DE/DX = 0.0 ! ! D66 D(8,3,5,2) 0.4748 -DE/DX = 0.0 ! ! D67 D(8,3,5,6) 101.9909 -DE/DX = 0.0 ! ! D68 D(8,3,5,7) -0.0007 -DE/DX = 0.0 ! ! D69 D(8,3,5,9) 29.6159 -DE/DX = 0.0 ! ! D70 D(8,3,5,10) 52.0791 -DE/DX = 0.0 ! ! D71 D(8,3,5,17) -25.072 -DE/DX = 0.0 ! ! D72 D(8,3,5,22) -106.2596 -DE/DX = 0.0 ! ! D73 D(12,3,5,2) -29.1412 -DE/DX = 0.0 ! ! D74 D(12,3,5,6) 72.3749 -DE/DX = 0.0 ! ! D75 D(12,3,5,7) -29.6167 -DE/DX = 0.0 ! ! D76 D(12,3,5,9) -0.0002 -DE/DX = 0.0 ! ! D77 D(12,3,5,10) 22.463 -DE/DX = 0.0 ! ! D78 D(12,3,5,17) -54.6881 -DE/DX = 0.0 ! ! D79 D(12,3,5,22) -135.8756 -DE/DX = 0.0 ! ! D80 D(13,3,5,2) -51.6046 -DE/DX = 0.0 ! ! D81 D(13,3,5,6) 49.9115 -DE/DX = 0.0 ! ! D82 D(13,3,5,7) -52.0801 -DE/DX = 0.0 ! ! D83 D(13,3,5,9) -22.4635 -DE/DX = 0.0 ! ! D84 D(13,3,5,10) -0.0003 -DE/DX = 0.0 ! ! D85 D(13,3,5,17) -77.1514 -DE/DX = 0.0 ! ! D86 D(13,3,5,22) -158.339 -DE/DX = 0.0 ! ! D87 D(15,3,5,2) 25.5468 -DE/DX = 0.0 ! ! D88 D(15,3,5,6) 127.0629 -DE/DX = 0.0 ! ! D89 D(15,3,5,7) 25.0713 -DE/DX = 0.0 ! ! D90 D(15,3,5,9) 54.6878 -DE/DX = 0.0 ! ! D91 D(15,3,5,10) 77.151 -DE/DX = 0.0 ! ! D92 D(15,3,5,17) 0.0 -DE/DX = 0.0 ! ! D93 D(15,3,5,22) -81.1876 -DE/DX = 0.0 ! ! D94 D(19,3,5,2) 106.7343 -DE/DX = 0.0 ! ! D95 D(19,3,5,6) -151.7496 -DE/DX = 0.0 ! ! D96 D(19,3,5,7) 106.2588 -DE/DX = 0.0 ! ! D97 D(19,3,5,9) 135.8753 -DE/DX = 0.0 ! ! D98 D(19,3,5,10) 158.3385 -DE/DX = 0.0 ! ! D99 D(19,3,5,17) 81.1874 -DE/DX = 0.0 ! ! D100 D(19,3,5,22) -0.0001 -DE/DX = 0.0 ! ! D101 D(5,3,12,9) 0.0003 -DE/DX = 0.0 ! ! D102 D(5,3,12,14) 145.5415 -DE/DX = 0.0 ! ! D103 D(8,3,12,9) -151.4296 -DE/DX = 0.0 ! ! D104 D(8,3,12,14) -5.8884 -DE/DX = 0.0 ! ! D105 D(15,3,12,9) -89.0034 -DE/DX = 0.0 ! ! D106 D(15,3,12,14) 56.5378 -DE/DX = 0.0 ! ! D107 D(19,3,12,9) -114.7334 -DE/DX = 0.0 ! ! D108 D(19,3,12,14) 30.8078 -DE/DX = 0.0 ! ! D109 D(4,3,15,16) -102.3379 -DE/DX = 0.0 ! ! D110 D(4,3,15,17) 132.4303 -DE/DX = 0.0 ! ! D111 D(5,3,15,16) 125.2319 -DE/DX = 0.0 ! ! D112 D(5,3,15,17) 0.0001 -DE/DX = 0.0 ! ! D113 D(8,3,15,16) -79.3148 -DE/DX = 0.0 ! ! D114 D(8,3,15,17) 155.4533 -DE/DX = 0.0 ! ! D115 D(12,3,15,16) -143.2108 -DE/DX = 0.0 ! ! D116 D(12,3,15,17) 91.5574 -DE/DX = 0.0 ! ! D117 D(13,3,15,16) -135.2002 -DE/DX = 0.0 ! ! D118 D(13,3,15,17) 99.5679 -DE/DX = 0.0 ! ! D119 D(19,3,15,16) 18.0246 -DE/DX = 0.0 ! ! D120 D(19,3,15,17) -107.2072 -DE/DX = 0.0 ! ! D121 D(4,3,19,20) 25.4277 -DE/DX = 0.0 ! ! D122 D(4,3,19,21) -153.9892 -DE/DX = 0.0 ! ! D123 D(5,3,19,20) 179.0931 -DE/DX = 0.0 ! ! D124 D(5,3,19,21) -0.3237 -DE/DX = 0.0 ! ! D125 D(8,3,19,20) -45.6876 -DE/DX = 0.0 ! ! D126 D(8,3,19,21) 134.8955 -DE/DX = 0.0 ! ! D127 D(12,3,19,20) -72.6297 -DE/DX = 0.0 ! ! D128 D(12,3,19,21) 107.9534 -DE/DX = 0.0 ! ! D129 D(13,3,19,20) -41.653 -DE/DX = 0.0 ! ! D130 D(13,3,19,21) 138.9302 -DE/DX = 0.0 ! ! D131 D(15,3,19,20) -93.6159 -DE/DX = 0.0 ! ! D132 D(15,3,19,21) 86.9673 -DE/DX = 0.0 ! ! D133 D(9,5,6,2) -30.4963 -DE/DX = 0.0 ! ! D134 D(3,5,9,11) -145.5415 -DE/DX = 0.0 ! ! D135 D(3,5,9,12) 0.0003 -DE/DX = 0.0 ! ! D136 D(7,5,9,11) 5.8877 -DE/DX = 0.0 ! ! D137 D(7,5,9,12) 151.4296 -DE/DX = 0.0 ! ! D138 D(17,5,9,11) -56.5382 -DE/DX = 0.0 ! ! D139 D(17,5,9,12) 89.0036 -DE/DX = 0.0 ! ! D140 D(22,5,9,11) -30.8076 -DE/DX = 0.0 ! ! D141 D(22,5,9,12) 114.7342 -DE/DX = 0.0 ! ! D142 D(3,5,17,15) 0.0001 -DE/DX = 0.0 ! ! D143 D(3,5,17,18) -125.2318 -DE/DX = 0.0 ! ! D144 D(6,5,17,15) -132.4298 -DE/DX = 0.0 ! ! D145 D(6,5,17,18) 102.3383 -DE/DX = 0.0 ! ! D146 D(7,5,17,15) -155.4535 -DE/DX = 0.0 ! ! D147 D(7,5,17,18) 79.3145 -DE/DX = 0.0 ! ! D148 D(9,5,17,15) -91.5576 -DE/DX = 0.0 ! ! D149 D(9,5,17,18) 143.2105 -DE/DX = 0.0 ! ! D150 D(10,5,17,15) -99.5682 -DE/DX = 0.0 ! ! D151 D(10,5,17,18) 135.1999 -DE/DX = 0.0 ! ! D152 D(22,5,17,15) 107.2075 -DE/DX = 0.0 ! ! D153 D(22,5,17,18) -18.0244 -DE/DX = 0.0 ! ! D154 D(3,5,22,21) 0.3239 -DE/DX = 0.0 ! ! D155 D(3,5,22,23) -179.0932 -DE/DX = 0.0 ! ! D156 D(6,5,22,21) 153.9899 -DE/DX = 0.0 ! ! D157 D(6,5,22,23) -25.4273 -DE/DX = 0.0 ! ! D158 D(7,5,22,21) -134.8949 -DE/DX = 0.0 ! ! D159 D(7,5,22,23) 45.688 -DE/DX = 0.0 ! ! D160 D(9,5,22,21) -107.9534 -DE/DX = 0.0 ! ! D161 D(9,5,22,23) 72.6294 -DE/DX = 0.0 ! ! D162 D(10,5,22,21) -138.9301 -DE/DX = 0.0 ! ! D163 D(10,5,22,23) 41.6527 -DE/DX = 0.0 ! ! D164 D(17,5,22,21) -86.9667 -DE/DX = 0.0 ! ! D165 D(17,5,22,23) 93.6161 -DE/DX = 0.0 ! ! D166 D(2,9,12,1) 0.0001 -DE/DX = 0.0 ! ! D167 D(2,9,12,3) 47.2913 -DE/DX = 0.0 ! ! D168 D(2,9,12,4) 66.1646 -DE/DX = 0.0 ! ! D169 D(2,9,12,13) 123.8302 -DE/DX = 0.0 ! ! D170 D(2,9,12,14) -119.8088 -DE/DX = 0.0 ! ! D171 D(5,9,12,1) -47.2914 -DE/DX = 0.0 ! ! D172 D(5,9,12,3) -0.0002 -DE/DX = 0.0 ! ! D173 D(5,9,12,4) 18.8731 -DE/DX = 0.0 ! ! D174 D(5,9,12,13) 76.5387 -DE/DX = 0.0 ! ! D175 D(5,9,12,14) -167.1002 -DE/DX = 0.0 ! ! D176 D(6,9,12,1) -66.1648 -DE/DX = 0.0 ! ! D177 D(6,9,12,3) -18.8735 -DE/DX = 0.0 ! ! D178 D(6,9,12,4) -0.0002 -DE/DX = 0.0 ! ! D179 D(6,9,12,13) 57.6654 -DE/DX = 0.0 ! ! D180 D(6,9,12,14) 174.0264 -DE/DX = 0.0 ! ! D181 D(10,9,12,1) -123.8302 -DE/DX = 0.0 ! ! D182 D(10,9,12,3) -76.5389 -DE/DX = 0.0 ! ! D183 D(10,9,12,4) -57.6656 -DE/DX = 0.0 ! ! D184 D(10,9,12,13) 0.0 -DE/DX = 0.0 ! ! D185 D(10,9,12,14) 116.361 -DE/DX = 0.0 ! ! D186 D(11,9,12,1) 119.8089 -DE/DX = 0.0 ! ! D187 D(11,9,12,3) 167.1001 -DE/DX = 0.0 ! ! D188 D(11,9,12,4) -174.0266 -DE/DX = 0.0 ! ! D189 D(11,9,12,13) -116.361 -DE/DX = 0.0 ! ! D190 D(11,9,12,14) 0.0 -DE/DX = 0.0 ! ! D191 D(1,15,17,2) 0.0 -DE/DX = 0.0 ! ! D192 D(1,15,17,5) 46.4152 -DE/DX = 0.0 ! ! D193 D(1,15,17,18) 170.3293 -DE/DX = 0.0 ! ! D194 D(3,15,17,2) -46.4153 -DE/DX = 0.0 ! ! D195 D(3,15,17,5) 0.0 -DE/DX = 0.0 ! ! D196 D(3,15,17,18) 123.9141 -DE/DX = 0.0 ! ! D197 D(16,15,17,2) -170.329 -DE/DX = 0.0 ! ! D198 D(16,15,17,5) -123.9138 -DE/DX = 0.0 ! ! D199 D(16,15,17,18) 0.0004 -DE/DX = 0.0 ! ! D200 D(1,19,21,22) 53.2216 -DE/DX = 0.0 ! ! D201 D(3,19,21,22) 0.5266 -DE/DX = 0.0 ! ! D202 D(20,19,21,22) -179.0119 -DE/DX = 0.0 ! ! D203 D(19,21,22,2) -53.2219 -DE/DX = 0.0 ! ! D204 D(19,21,22,5) -0.5267 -DE/DX = 0.0 ! ! D205 D(19,21,22,23) 179.012 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.300271 -1.357919 0.301586 2 6 0 1.301587 1.356692 0.301158 3 6 0 -0.274019 -0.704284 -1.029343 4 1 0 0.149278 -1.349395 -1.803383 5 6 0 -0.273337 0.704150 -1.029573 6 1 0 0.150592 1.348598 -1.803818 7 1 0 1.152674 2.443796 0.195094 8 1 0 1.150307 -2.444911 0.195866 9 6 0 2.403424 0.760208 -0.506223 10 1 0 2.359458 1.142923 -1.560477 11 1 0 3.376131 1.127903 -0.074041 12 6 0 2.402686 -0.762758 -0.505983 13 1 0 2.358349 -1.145763 -1.560118 14 1 0 3.375038 -1.131252 -0.073683 15 6 0 0.837489 -0.698850 1.438201 16 1 0 0.336072 -1.254206 2.245387 17 6 0 0.838166 0.698432 1.437980 18 1 0 0.337295 1.254529 2.244994 19 6 0 -1.467807 -1.138979 -0.252325 20 8 0 -1.952326 -2.218655 0.046536 21 8 0 -2.157492 0.001048 0.205771 22 6 0 -1.466704 1.140257 -0.252701 23 8 0 -1.950177 2.220499 0.045808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.714611 0.000000 3 C 2.162637 2.915542 0.000000 4 H 2.399115 3.616604 1.092926 0.000000 5 C 2.915537 2.162647 1.408434 2.234823 0.000000 6 H 3.616590 2.399121 2.234822 2.697994 1.092924 7 H 3.806068 1.102370 3.666756 4.403296 2.561188 8 H 1.102370 3.806069 2.561177 2.489822 3.666750 9 C 2.521104 1.490537 3.096303 3.348765 2.728019 10 H 3.292926 2.151853 3.260287 3.339993 2.721394 11 H 3.260307 2.120577 4.194413 4.420431 3.796211 12 C 1.490538 2.521103 2.728016 2.665566 3.096299 13 H 2.151855 3.292928 2.721393 2.231734 3.260279 14 H 2.120581 3.260302 3.796209 3.666739 4.194408 15 C 1.392994 2.394474 2.706335 3.377086 3.048320 16 H 2.172280 3.395443 3.376164 4.054195 3.864182 17 C 2.394475 1.392993 3.048319 3.895459 2.706343 18 H 3.395444 2.172278 3.864186 4.817170 3.376178 19 C 2.831432 3.768855 1.489244 2.250561 2.329807 20 O 3.374211 4.841063 2.503508 2.931647 3.538334 21 O 3.716463 3.716464 2.360185 3.343889 2.360185 22 C 3.768855 2.831438 2.329808 3.348789 1.489243 23 O 4.841065 3.374216 3.538334 4.535567 2.503508 6 7 8 9 10 6 H 0.000000 7 H 2.489834 0.000000 8 H 4.403281 4.888708 0.000000 9 C 2.665560 2.211490 3.512268 0.000000 10 H 2.231727 2.496123 4.173648 1.122433 0.000000 11 H 3.666733 2.597646 4.218073 1.126116 1.800927 12 C 3.348750 3.512267 2.211490 1.522966 2.178404 13 H 3.339972 4.173649 2.496123 2.178406 2.288686 14 H 4.420415 4.218069 2.597650 2.169964 2.900660 15 C 3.895454 3.394242 2.165636 2.891676 3.834135 16 H 4.817162 4.306478 2.506251 3.987877 4.932030 17 C 3.377089 2.165635 3.394243 2.496753 3.391555 18 H 4.054206 2.506249 4.306481 3.475980 4.310824 19 C 3.348789 4.461321 2.959875 4.319469 4.643953 20 O 4.535567 5.603707 3.114454 5.305820 5.698612 21 O 3.343889 4.113919 4.113922 4.678164 4.982605 22 C 2.250559 2.959878 4.461322 3.897000 4.043489 23 O 2.931647 3.114455 5.603711 4.625044 4.723799 11 12 13 14 15 11 H 0.000000 12 C 2.169969 0.000000 13 H 2.900665 1.122434 0.000000 14 H 2.259155 1.126116 1.800932 0.000000 15 C 3.473990 2.496753 3.391557 2.985284 0.000000 16 H 4.505124 3.475982 4.310827 3.824724 1.100630 17 C 2.985284 2.891676 3.834136 3.473987 1.397282 18 H 3.824720 3.987877 4.932031 4.505119 2.171820 19 C 5.351101 3.897000 4.043493 4.846145 2.892401 20 O 6.293364 4.625045 4.723806 5.438538 3.468371 21 O 5.654121 4.678165 4.982606 5.654121 3.313405 22 C 4.846145 4.319468 4.643948 5.351100 3.398643 23 O 5.438537 5.305819 5.698606 6.293363 4.269946 16 17 18 19 20 16 H 0.000000 17 C 2.171819 0.000000 18 H 2.508735 1.100630 0.000000 19 C 3.083152 3.398636 3.901779 0.000000 20 O 3.316907 4.269936 4.705166 1.220564 0.000000 21 O 3.457392 3.313405 3.457399 1.408964 2.234845 22 C 3.901782 2.892411 3.083172 2.279237 3.407002 23 O 4.705174 3.468385 3.316933 3.407001 4.439154 21 22 23 21 O 0.000000 22 C 1.408965 0.000000 23 O 2.234844 1.220564 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 1.303731 -1.357307 0.296986 2 6 0 1.303733 1.357305 0.297001 3 6 0 -0.277421 -0.704217 -1.026053 4 1 0 0.142365 -1.348997 -1.802279 5 6 0 -0.277421 0.704218 -1.026053 6 1 0 0.142372 1.348997 -1.802273 7 1 0 1.153772 2.444353 0.191853 8 1 0 1.153773 -2.444354 0.191827 9 6 0 2.401862 0.761486 -0.515904 10 1 0 2.352511 1.144352 -1.569865 11 1 0 3.376510 1.129582 -0.088465 12 6 0 2.401861 -0.761480 -0.515912 13 1 0 2.352509 -1.144334 -1.569879 14 1 0 3.376511 -1.129573 -0.088475 15 6 0 0.846242 -0.698648 1.435979 16 1 0 0.349082 -1.254378 2.245537 17 6 0 0.846243 0.698634 1.435986 18 1 0 0.349090 1.254357 2.245553 19 6 0 -1.467152 -1.139617 -0.243228 20 8 0 -1.949668 -2.219576 0.057841 21 8 0 -2.155120 0.000001 0.218453 22 6 0 -1.467152 1.139620 -0.243232 23 8 0 -1.949669 2.219578 0.057837 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578187 0.8579770 0.6508709 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55275 -1.45886 -1.44115 -1.36647 -1.22987 Alpha occ. eigenvalues -- -1.19319 -1.18303 -0.97000 -0.89295 -0.87033 Alpha occ. eigenvalues -- -0.83218 -0.81050 -0.68080 -0.66069 -0.64851 Alpha occ. eigenvalues -- -0.64366 -0.62922 -0.60027 -0.58564 -0.57163 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54054 -0.52976 -0.52505 Alpha occ. eigenvalues -- -0.48000 -0.47292 -0.45832 -0.45297 -0.44567 Alpha occ. eigenvalues -- -0.42902 -0.42334 -0.36844 -0.34504 Alpha virt. eigenvalues -- -0.03571 -0.02015 0.02874 0.05602 0.06849 Alpha virt. eigenvalues -- 0.06914 0.09390 0.10659 0.11414 0.11629 Alpha virt. eigenvalues -- 0.11754 0.12818 0.13414 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14323 0.14625 0.15075 0.15206 0.15540 Alpha virt. eigenvalues -- 0.15827 0.16198 0.17503 0.18344 0.19152 Alpha virt. eigenvalues -- 0.19771 0.22911 0.23247 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.083493 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.083492 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.206860 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.826714 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.206863 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826714 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.861281 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861281 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.140030 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.909908 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.900618 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140030 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.909907 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.900618 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.150350 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.847297 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.150352 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847297 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.678875 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.265240 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.258668 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 3.678875 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.265240 Mulliken atomic charges: 1 1 C -0.083493 2 C -0.083492 3 C -0.206860 4 H 0.173286 5 C -0.206863 6 H 0.173286 7 H 0.138719 8 H 0.138719 9 C -0.140030 10 H 0.090092 11 H 0.099382 12 C -0.140030 13 H 0.090093 14 H 0.099382 15 C -0.150350 16 H 0.152703 17 C -0.150352 18 H 0.152703 19 C 0.321125 20 O -0.265240 21 O -0.258668 22 C 0.321125 23 O -0.265240 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055226 2 C 0.055227 3 C -0.033573 5 C -0.033577 9 C 0.049445 12 C 0.049445 15 C 0.002353 17 C 0.002352 19 C 0.321125 20 O -0.265240 21 O -0.258668 22 C 0.321125 23 O -0.265240 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8569 Y= 0.0000 Z= -1.9281 Tot= 6.1661 N-N= 4.686128969121D+02 E-N=-8.394293315513D+02 KE=-4.711686481817D+01 1\1\GINC-CX1-7-36-2\FTS\RAM1\ZDO\C10H10O3\SCAN-USER-1\30-Oct-2012\0\\# opt=(calcfc,ts,modredundant) freq am1\\Endo opt+freq\\0,1\C,1.3002708 572,-1.3579186589,0.3015857261\C,1.3015873374,1.3566920864,0.301158225 8\C,-0.2740185278,-0.7042836047,-1.0293428936\H,0.1492781617,-1.349395 4352,-1.8033833685\C,-0.2733365673,0.7041504114,-1.0295733385\H,0.1505 922472,1.3485984789,-1.8038178564\H,1.1526739852,2.4437955994,0.195094 3731\H,1.1503072233,-2.4449113799,0.1958658808\C,2.4034242368,0.760208 3236,-0.5062229206\H,2.3594581225,1.142922932,-1.5604768008\H,3.376130 6289,1.1279031443,-0.0740412531\C,2.4026863332,-0.7627575387,-0.505982 6948\H,2.3583485626,-1.1457626946,-1.5601175959\H,3.3750378187,-1.1312 516242,-0.0736832205\C,0.8374885895,-0.6988502861,1.4382008471\H,0.336 0724174,-1.2542056192,2.2453871029\C,0.8381662974,0.6984317225,1.43798 0268\H,0.3372948469,1.2545292021,2.2449937658\C,-1.4678074581,-1.13897 9151,-0.2523250088\O,-1.952325526,-2.2186547627,0.0465363734\O,-2.1574 924198,0.0010484399,0.2057710029\C,-1.4667042723,1.1402573881,-0.25270 12449\O,-1.9501768949,2.2204990263,0.0458076305\\Version=EM64L-G09RevC .01\State=1-A\HF=-0.0515048\RMSD=5.660e-09\RMSF=2.130e-05\Dipole=2.307 9898,-0.0012425,-0.7471844\PG=C01 [X(C10H10O3)]\\@ HO! SUCH BUGS AND GOBLINS IN MY LIFE! -- HAMLET, ACT 5, SCENE 2 Job cpu time: 0 days 0 hours 0 minutes 23.7 seconds. File lengths (MBytes): RWF= 37 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 30 15:58:08 2012. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=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: chk.chk ------------- Endo opt+freq ------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.3002708572,-1.3579186589,0.3015857261 C,0,1.3015873374,1.3566920864,0.3011582258 C,0,-0.2740185278,-0.7042836047,-1.0293428936 H,0,0.1492781617,-1.3493954352,-1.8033833685 C,0,-0.2733365673,0.7041504114,-1.0295733385 H,0,0.1505922472,1.3485984789,-1.8038178564 H,0,1.1526739852,2.4437955994,0.1950943731 H,0,1.1503072233,-2.4449113799,0.1958658808 C,0,2.4034242368,0.7602083236,-0.5062229206 H,0,2.3594581225,1.142922932,-1.5604768008 H,0,3.3761306289,1.1279031443,-0.0740412531 C,0,2.4026863332,-0.7627575387,-0.5059826948 H,0,2.3583485626,-1.1457626946,-1.5601175959 H,0,3.3750378187,-1.1312516242,-0.0736832205 C,0,0.8374885895,-0.6988502861,1.4382008471 H,0,0.3360724174,-1.2542056192,2.2453871029 C,0,0.8381662974,0.6984317225,1.437980268 H,0,0.3372948469,1.2545292021,2.2449937658 C,0,-1.4678074581,-1.138979151,-0.2523250088 O,0,-1.952325526,-2.2186547627,0.0465363734 O,0,-2.1574924198,0.0010484399,0.2057710029 C,0,-1.4667042723,1.1402573881,-0.2527012449 O,0,-1.9501768949,2.2204990263,0.0458076305 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.1626 calculate D2E/DX2 analytically ! ! R2 R(1,4) 2.3991 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.1024 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.4905 calculate D2E/DX2 analytically ! ! R5 R(1,15) 1.393 calculate D2E/DX2 analytically ! ! R6 R(1,19) 2.8314 calculate D2E/DX2 analytically ! ! R7 R(2,5) 2.1626 calculate D2E/DX2 analytically ! ! R8 R(2,6) 2.3991 calculate D2E/DX2 analytically ! ! R9 R(2,7) 1.1024 calculate D2E/DX2 analytically ! ! R10 R(2,9) 1.4905 calculate D2E/DX2 analytically ! ! R11 R(2,17) 1.393 calculate D2E/DX2 analytically ! ! R12 R(2,22) 2.8314 calculate D2E/DX2 analytically ! ! R13 R(3,4) 1.0929 calculate D2E/DX2 analytically ! ! R14 R(3,5) 1.4084 calculate D2E/DX2 analytically ! ! R15 R(3,8) 2.5612 calculate D2E/DX2 analytically ! ! R16 R(3,12) 2.728 calculate D2E/DX2 analytically ! ! R17 R(3,13) 2.7214 calculate D2E/DX2 analytically ! ! R18 R(3,15) 2.7063 calculate D2E/DX2 analytically ! ! R19 R(3,19) 1.4892 calculate D2E/DX2 analytically ! ! R20 R(4,12) 2.6656 calculate D2E/DX2 analytically ! ! R21 R(5,6) 1.0929 calculate D2E/DX2 analytically ! ! R22 R(5,7) 2.5612 calculate D2E/DX2 analytically ! ! R23 R(5,9) 2.728 calculate D2E/DX2 analytically ! ! R24 R(5,10) 2.7214 calculate D2E/DX2 analytically ! ! R25 R(5,17) 2.7063 calculate D2E/DX2 analytically ! ! R26 R(5,22) 1.4892 calculate D2E/DX2 analytically ! ! R27 R(6,9) 2.6656 calculate D2E/DX2 analytically ! ! R28 R(9,10) 1.1224 calculate D2E/DX2 analytically ! ! R29 R(9,11) 1.1261 calculate D2E/DX2 analytically ! ! R30 R(9,12) 1.523 calculate D2E/DX2 analytically ! ! R31 R(12,13) 1.1224 calculate D2E/DX2 analytically ! ! R32 R(12,14) 1.1261 calculate D2E/DX2 analytically ! ! R33 R(15,16) 1.1006 calculate D2E/DX2 analytically ! ! R34 R(15,17) 1.3973 calculate D2E/DX2 analytically ! ! R35 R(17,18) 1.1006 calculate D2E/DX2 analytically ! ! R36 R(19,20) 1.2206 calculate D2E/DX2 analytically ! ! R37 R(19,21) 1.409 calculate D2E/DX2 analytically ! ! R38 R(21,22) 1.409 calculate D2E/DX2 analytically ! ! R39 R(22,23) 1.2206 calculate D2E/DX2 analytically ! ! A1 A(4,1,8) 81.6103 calculate D2E/DX2 analytically ! ! A2 A(4,1,15) 123.7 calculate D2E/DX2 analytically ! ! A3 A(4,1,19) 50.138 calculate D2E/DX2 analytically ! ! A4 A(8,1,12) 116.2557 calculate D2E/DX2 analytically ! ! A5 A(8,1,15) 119.9728 calculate D2E/DX2 analytically ! ! A6 A(8,1,19) 85.6695 calculate D2E/DX2 analytically ! ! A7 A(12,1,15) 119.9256 calculate D2E/DX2 analytically ! ! A8 A(12,1,19) 125.8874 calculate D2E/DX2 analytically ! ! A9 A(15,1,19) 78.3608 calculate D2E/DX2 analytically ! ! A10 A(6,2,7) 81.6107 calculate D2E/DX2 analytically ! ! A11 A(6,2,17) 123.6999 calculate D2E/DX2 analytically ! ! A12 A(6,2,22) 50.1378 calculate D2E/DX2 analytically ! ! A13 A(7,2,9) 116.2558 calculate D2E/DX2 analytically ! ! A14 A(7,2,17) 119.9727 calculate D2E/DX2 analytically ! ! A15 A(7,2,22) 85.6694 calculate D2E/DX2 analytically ! ! A16 A(9,2,17) 119.9257 calculate D2E/DX2 analytically ! ! A17 A(9,2,22) 125.887 calculate D2E/DX2 analytically ! ! A18 A(17,2,22) 78.361 calculate D2E/DX2 analytically ! ! A19 A(1,3,5) 107.5771 calculate D2E/DX2 analytically ! ! A20 A(1,3,13) 50.7181 calculate D2E/DX2 analytically ! ! A21 A(4,3,5) 126.154 calculate D2E/DX2 analytically ! ! A22 A(4,3,8) 73.8745 calculate D2E/DX2 analytically ! ! A23 A(4,3,13) 52.5173 calculate D2E/DX2 analytically ! ! A24 A(4,3,15) 119.1996 calculate D2E/DX2 analytically ! ! A25 A(4,3,19) 120.5105 calculate D2E/DX2 analytically ! ! A26 A(5,3,8) 132.7991 calculate D2E/DX2 analytically ! ! A27 A(5,3,12) 91.2028 calculate D2E/DX2 analytically ! ! A28 A(5,3,13) 99.307 calculate D2E/DX2 analytically ! ! A29 A(5,3,15) 89.8821 calculate D2E/DX2 analytically ! ! A30 A(5,3,19) 106.9995 calculate D2E/DX2 analytically ! ! A31 A(8,3,12) 49.3071 calculate D2E/DX2 analytically ! ! A32 A(8,3,13) 56.2976 calculate D2E/DX2 analytically ! ! A33 A(8,3,15) 48.4552 calculate D2E/DX2 analytically ! ! A34 A(8,3,19) 89.8752 calculate D2E/DX2 analytically ! ! A35 A(12,3,15) 54.7001 calculate D2E/DX2 analytically ! ! A36 A(12,3,19) 132.8574 calculate D2E/DX2 analytically ! ! A37 A(13,3,15) 77.3429 calculate D2E/DX2 analytically ! ! A38 A(13,3,19) 146.0775 calculate D2E/DX2 analytically ! ! A39 A(15,3,19) 81.6103 calculate D2E/DX2 analytically ! ! A40 A(2,5,3) 107.5769 calculate D2E/DX2 analytically ! ! A41 A(2,5,10) 50.718 calculate D2E/DX2 analytically ! ! A42 A(3,5,6) 126.1541 calculate D2E/DX2 analytically ! ! A43 A(3,5,7) 132.7987 calculate D2E/DX2 analytically ! ! A44 A(3,5,9) 91.2029 calculate D2E/DX2 analytically ! ! A45 A(3,5,10) 99.3074 calculate D2E/DX2 analytically ! ! A46 A(3,5,17) 89.8818 calculate D2E/DX2 analytically ! ! A47 A(3,5,22) 106.9996 calculate D2E/DX2 analytically ! ! A48 A(6,5,7) 73.8746 calculate D2E/DX2 analytically ! ! A49 A(6,5,10) 52.5168 calculate D2E/DX2 analytically ! ! A50 A(6,5,17) 119.1994 calculate D2E/DX2 analytically ! ! A51 A(6,5,22) 120.5106 calculate D2E/DX2 analytically ! ! A52 A(7,5,9) 49.307 calculate D2E/DX2 analytically ! ! A53 A(7,5,10) 56.2975 calculate D2E/DX2 analytically ! ! A54 A(7,5,17) 48.455 calculate D2E/DX2 analytically ! ! A55 A(7,5,22) 89.8749 calculate D2E/DX2 analytically ! ! A56 A(9,5,17) 54.6999 calculate D2E/DX2 analytically ! ! A57 A(9,5,22) 132.8573 calculate D2E/DX2 analytically ! ! A58 A(10,5,17) 77.3427 calculate D2E/DX2 analytically ! ! A59 A(10,5,22) 146.0771 calculate D2E/DX2 analytically ! ! A60 A(17,5,22) 81.6104 calculate D2E/DX2 analytically ! ! A61 A(2,9,10) 110.082 calculate D2E/DX2 analytically ! ! A62 A(2,9,11) 107.4558 calculate D2E/DX2 analytically ! ! A63 A(2,9,12) 113.5617 calculate D2E/DX2 analytically ! ! A64 A(5,9,11) 158.1061 calculate D2E/DX2 analytically ! ! A65 A(5,9,12) 88.797 calculate D2E/DX2 analytically ! ! A66 A(6,9,10) 55.5559 calculate D2E/DX2 analytically ! ! A67 A(6,9,11) 147.6481 calculate D2E/DX2 analytically ! ! A68 A(6,9,12) 102.7328 calculate D2E/DX2 analytically ! ! A69 A(10,9,11) 106.4376 calculate D2E/DX2 analytically ! ! A70 A(10,9,12) 109.9438 calculate D2E/DX2 analytically ! ! A71 A(11,9,12) 109.0791 calculate D2E/DX2 analytically ! ! A72 A(1,12,9) 113.5617 calculate D2E/DX2 analytically ! ! A73 A(1,12,13) 110.0819 calculate D2E/DX2 analytically ! ! A74 A(1,12,14) 107.456 calculate D2E/DX2 analytically ! ! A75 A(3,12,9) 88.7973 calculate D2E/DX2 analytically ! ! A76 A(3,12,14) 158.1061 calculate D2E/DX2 analytically ! ! A77 A(4,12,9) 102.7333 calculate D2E/DX2 analytically ! ! A78 A(4,12,13) 55.556 calculate D2E/DX2 analytically ! ! A79 A(4,12,14) 147.648 calculate D2E/DX2 analytically ! ! A80 A(9,12,13) 109.9438 calculate D2E/DX2 analytically ! ! A81 A(9,12,14) 109.0788 calculate D2E/DX2 analytically ! ! A82 A(13,12,14) 106.4379 calculate D2E/DX2 analytically ! ! A83 A(1,15,16) 120.7321 calculate D2E/DX2 analytically ! ! A84 A(1,15,17) 118.2189 calculate D2E/DX2 analytically ! ! A85 A(3,15,16) 118.7218 calculate D2E/DX2 analytically ! ! A86 A(3,15,17) 90.1182 calculate D2E/DX2 analytically ! ! A87 A(16,15,17) 120.3258 calculate D2E/DX2 analytically ! ! A88 A(2,17,15) 118.2189 calculate D2E/DX2 analytically ! ! A89 A(2,17,18) 120.7321 calculate D2E/DX2 analytically ! ! A90 A(5,17,15) 90.1179 calculate D2E/DX2 analytically ! ! A91 A(5,17,18) 118.7223 calculate D2E/DX2 analytically ! ! A92 A(15,17,18) 120.3258 calculate D2E/DX2 analytically ! ! A93 A(1,19,20) 105.7702 calculate D2E/DX2 analytically ! ! A94 A(1,19,21) 118.5226 calculate D2E/DX2 analytically ! ! A95 A(3,19,20) 134.7617 calculate D2E/DX2 analytically ! ! A96 A(3,19,21) 109.0169 calculate D2E/DX2 analytically ! ! A97 A(20,19,21) 116.2192 calculate D2E/DX2 analytically ! ! A98 A(19,21,22) 107.9643 calculate D2E/DX2 analytically ! ! A99 A(2,22,21) 118.5223 calculate D2E/DX2 analytically ! ! A100 A(2,22,23) 105.7702 calculate D2E/DX2 analytically ! ! A101 A(5,22,21) 109.0169 calculate D2E/DX2 analytically ! ! A102 A(5,22,23) 134.7618 calculate D2E/DX2 analytically ! ! A103 A(21,22,23) 116.2191 calculate D2E/DX2 analytically ! ! D1 D(8,1,12,9) 169.8786 calculate D2E/DX2 analytically ! ! D2 D(8,1,12,13) 46.1237 calculate D2E/DX2 analytically ! ! D3 D(8,1,12,14) -69.3947 calculate D2E/DX2 analytically ! ! D4 D(15,1,12,9) -32.1962 calculate D2E/DX2 analytically ! ! D5 D(15,1,12,13) -155.9512 calculate D2E/DX2 analytically ! ! D6 D(15,1,12,14) 88.5305 calculate D2E/DX2 analytically ! ! D7 D(19,1,12,9) 65.2248 calculate D2E/DX2 analytically ! ! D8 D(19,1,12,13) -58.5302 calculate D2E/DX2 analytically ! ! D9 D(19,1,12,14) -174.0485 calculate D2E/DX2 analytically ! ! D10 D(4,1,15,16) 101.5479 calculate D2E/DX2 analytically ! ! D11 D(4,1,15,17) -68.7402 calculate D2E/DX2 analytically ! ! D12 D(8,1,15,16) 1.0517 calculate D2E/DX2 analytically ! ! D13 D(8,1,15,17) -169.2363 calculate D2E/DX2 analytically ! ! D14 D(12,1,15,16) -156.0511 calculate D2E/DX2 analytically ! ! D15 D(12,1,15,17) 33.6608 calculate D2E/DX2 analytically ! ! D16 D(19,1,15,16) 79.0588 calculate D2E/DX2 analytically ! ! D17 D(19,1,15,17) -91.2292 calculate D2E/DX2 analytically ! ! D18 D(4,1,19,20) 105.8479 calculate D2E/DX2 analytically ! ! D19 D(4,1,19,21) -121.6215 calculate D2E/DX2 analytically ! ! D20 D(8,1,19,20) 23.1671 calculate D2E/DX2 analytically ! ! D21 D(8,1,19,21) 155.6977 calculate D2E/DX2 analytically ! ! D22 D(12,1,19,20) 142.6921 calculate D2E/DX2 analytically ! ! D23 D(12,1,19,21) -84.7773 calculate D2E/DX2 analytically ! ! D24 D(15,1,19,20) -98.645 calculate D2E/DX2 analytically ! ! D25 D(15,1,19,21) 33.8856 calculate D2E/DX2 analytically ! ! D26 D(7,2,9,10) -46.1235 calculate D2E/DX2 analytically ! ! D27 D(7,2,9,11) 69.3945 calculate D2E/DX2 analytically ! ! D28 D(7,2,9,12) -169.8785 calculate D2E/DX2 analytically ! ! D29 D(17,2,9,10) 155.9511 calculate D2E/DX2 analytically ! ! D30 D(17,2,9,11) -88.5309 calculate D2E/DX2 analytically ! ! D31 D(17,2,9,12) 32.1961 calculate D2E/DX2 analytically ! ! D32 D(22,2,9,10) 58.53 calculate D2E/DX2 analytically ! ! D33 D(22,2,9,11) 174.048 calculate D2E/DX2 analytically ! ! D34 D(22,2,9,12) -65.225 calculate D2E/DX2 analytically ! ! D35 D(6,2,17,15) 68.7395 calculate D2E/DX2 analytically ! ! D36 D(6,2,17,18) -101.549 calculate D2E/DX2 analytically ! ! D37 D(7,2,17,15) 169.236 calculate D2E/DX2 analytically ! ! D38 D(7,2,17,18) -1.0524 calculate D2E/DX2 analytically ! ! D39 D(9,2,17,15) -33.6608 calculate D2E/DX2 analytically ! ! D40 D(9,2,17,18) 156.0508 calculate D2E/DX2 analytically ! ! D41 D(22,2,17,15) 91.229 calculate D2E/DX2 analytically ! ! D42 D(22,2,17,18) -79.0595 calculate D2E/DX2 analytically ! ! D43 D(6,2,22,21) 121.6218 calculate D2E/DX2 analytically ! ! D44 D(6,2,22,23) -105.848 calculate D2E/DX2 analytically ! ! D45 D(7,2,22,21) -155.6968 calculate D2E/DX2 analytically ! ! D46 D(7,2,22,23) -23.1666 calculate D2E/DX2 analytically ! ! D47 D(9,2,22,21) 84.7783 calculate D2E/DX2 analytically ! ! D48 D(9,2,22,23) -142.6915 calculate D2E/DX2 analytically ! ! D49 D(17,2,22,21) -33.8847 calculate D2E/DX2 analytically ! ! D50 D(17,2,22,23) 98.6455 calculate D2E/DX2 analytically ! ! D51 D(12,3,4,1) 30.4965 calculate D2E/DX2 analytically ! ! D52 D(1,3,5,2) -0.0003 calculate D2E/DX2 analytically ! ! D53 D(1,3,5,6) 101.5158 calculate D2E/DX2 analytically ! ! D54 D(1,3,5,7) -0.4758 calculate D2E/DX2 analytically ! ! D55 D(1,3,5,9) 29.1407 calculate D2E/DX2 analytically ! ! D56 D(1,3,5,10) 51.604 calculate D2E/DX2 analytically ! ! D57 D(1,3,5,17) -25.5471 calculate D2E/DX2 analytically ! ! D58 D(1,3,5,22) -106.7347 calculate D2E/DX2 analytically ! ! D59 D(4,3,5,2) -101.5168 calculate D2E/DX2 analytically ! ! D60 D(4,3,5,6) -0.0007 calculate D2E/DX2 analytically ! ! D61 D(4,3,5,7) -101.9923 calculate D2E/DX2 analytically ! ! D62 D(4,3,5,9) -72.3757 calculate D2E/DX2 analytically ! ! D63 D(4,3,5,10) -49.9125 calculate D2E/DX2 analytically ! ! D64 D(4,3,5,17) -127.0636 calculate D2E/DX2 analytically ! ! D65 D(4,3,5,22) 151.7488 calculate D2E/DX2 analytically ! ! D66 D(8,3,5,2) 0.4748 calculate D2E/DX2 analytically ! ! D67 D(8,3,5,6) 101.9909 calculate D2E/DX2 analytically ! ! D68 D(8,3,5,7) -0.0007 calculate D2E/DX2 analytically ! ! D69 D(8,3,5,9) 29.6159 calculate D2E/DX2 analytically ! ! D70 D(8,3,5,10) 52.0791 calculate D2E/DX2 analytically ! ! D71 D(8,3,5,17) -25.072 calculate D2E/DX2 analytically ! ! D72 D(8,3,5,22) -106.2596 calculate D2E/DX2 analytically ! ! D73 D(12,3,5,2) -29.1412 calculate D2E/DX2 analytically ! ! D74 D(12,3,5,6) 72.3749 calculate D2E/DX2 analytically ! ! D75 D(12,3,5,7) -29.6167 calculate D2E/DX2 analytically ! ! D76 D(12,3,5,9) -0.0002 calculate D2E/DX2 analytically ! ! D77 D(12,3,5,10) 22.463 calculate D2E/DX2 analytically ! ! D78 D(12,3,5,17) -54.6881 calculate D2E/DX2 analytically ! ! D79 D(12,3,5,22) -135.8756 calculate D2E/DX2 analytically ! ! D80 D(13,3,5,2) -51.6046 calculate D2E/DX2 analytically ! ! D81 D(13,3,5,6) 49.9115 calculate D2E/DX2 analytically ! ! D82 D(13,3,5,7) -52.0801 calculate D2E/DX2 analytically ! ! D83 D(13,3,5,9) -22.4635 calculate D2E/DX2 analytically ! ! D84 D(13,3,5,10) -0.0003 calculate D2E/DX2 analytically ! ! D85 D(13,3,5,17) -77.1514 calculate D2E/DX2 analytically ! ! D86 D(13,3,5,22) -158.339 calculate D2E/DX2 analytically ! ! D87 D(15,3,5,2) 25.5468 calculate D2E/DX2 analytically ! ! D88 D(15,3,5,6) 127.0629 calculate D2E/DX2 analytically ! ! D89 D(15,3,5,7) 25.0713 calculate D2E/DX2 analytically ! ! D90 D(15,3,5,9) 54.6878 calculate D2E/DX2 analytically ! ! D91 D(15,3,5,10) 77.151 calculate D2E/DX2 analytically ! ! D92 D(15,3,5,17) 0.0 calculate D2E/DX2 analytically ! ! D93 D(15,3,5,22) -81.1876 calculate D2E/DX2 analytically ! ! D94 D(19,3,5,2) 106.7343 calculate D2E/DX2 analytically ! ! D95 D(19,3,5,6) -151.7496 calculate D2E/DX2 analytically ! ! D96 D(19,3,5,7) 106.2588 calculate D2E/DX2 analytically ! ! D97 D(19,3,5,9) 135.8753 calculate D2E/DX2 analytically ! ! D98 D(19,3,5,10) 158.3385 calculate D2E/DX2 analytically ! ! D99 D(19,3,5,17) 81.1874 calculate D2E/DX2 analytically ! ! D100 D(19,3,5,22) -0.0001 calculate D2E/DX2 analytically ! ! D101 D(5,3,12,9) 0.0003 calculate D2E/DX2 analytically ! ! D102 D(5,3,12,14) 145.5415 calculate D2E/DX2 analytically ! ! D103 D(8,3,12,9) -151.4296 calculate D2E/DX2 analytically ! ! D104 D(8,3,12,14) -5.8884 calculate D2E/DX2 analytically ! ! D105 D(15,3,12,9) -89.0034 calculate D2E/DX2 analytically ! ! D106 D(15,3,12,14) 56.5378 calculate D2E/DX2 analytically ! ! D107 D(19,3,12,9) -114.7334 calculate D2E/DX2 analytically ! ! D108 D(19,3,12,14) 30.8078 calculate D2E/DX2 analytically ! ! D109 D(4,3,15,16) -102.3379 calculate D2E/DX2 analytically ! ! D110 D(4,3,15,17) 132.4303 calculate D2E/DX2 analytically ! ! D111 D(5,3,15,16) 125.2319 calculate D2E/DX2 analytically ! ! D112 D(5,3,15,17) 0.0001 calculate D2E/DX2 analytically ! ! D113 D(8,3,15,16) -79.3148 calculate D2E/DX2 analytically ! ! D114 D(8,3,15,17) 155.4533 calculate D2E/DX2 analytically ! ! D115 D(12,3,15,16) -143.2108 calculate D2E/DX2 analytically ! ! D116 D(12,3,15,17) 91.5574 calculate D2E/DX2 analytically ! ! D117 D(13,3,15,16) -135.2002 calculate D2E/DX2 analytically ! ! D118 D(13,3,15,17) 99.5679 calculate D2E/DX2 analytically ! ! D119 D(19,3,15,16) 18.0246 calculate D2E/DX2 analytically ! ! D120 D(19,3,15,17) -107.2072 calculate D2E/DX2 analytically ! ! D121 D(4,3,19,20) 25.4277 calculate D2E/DX2 analytically ! ! D122 D(4,3,19,21) -153.9892 calculate D2E/DX2 analytically ! ! D123 D(5,3,19,20) 179.0931 calculate D2E/DX2 analytically ! ! D124 D(5,3,19,21) -0.3237 calculate D2E/DX2 analytically ! ! D125 D(8,3,19,20) -45.6876 calculate D2E/DX2 analytically ! ! D126 D(8,3,19,21) 134.8955 calculate D2E/DX2 analytically ! ! D127 D(12,3,19,20) -72.6297 calculate D2E/DX2 analytically ! ! D128 D(12,3,19,21) 107.9534 calculate D2E/DX2 analytically ! ! D129 D(13,3,19,20) -41.653 calculate D2E/DX2 analytically ! ! D130 D(13,3,19,21) 138.9302 calculate D2E/DX2 analytically ! ! D131 D(15,3,19,20) -93.6159 calculate D2E/DX2 analytically ! ! D132 D(15,3,19,21) 86.9673 calculate D2E/DX2 analytically ! ! D133 D(9,5,6,2) -30.4963 calculate D2E/DX2 analytically ! ! D134 D(3,5,9,11) -145.5415 calculate D2E/DX2 analytically ! ! D135 D(3,5,9,12) 0.0003 calculate D2E/DX2 analytically ! ! D136 D(7,5,9,11) 5.8877 calculate D2E/DX2 analytically ! ! D137 D(7,5,9,12) 151.4296 calculate D2E/DX2 analytically ! ! D138 D(17,5,9,11) -56.5382 calculate D2E/DX2 analytically ! ! D139 D(17,5,9,12) 89.0036 calculate D2E/DX2 analytically ! ! D140 D(22,5,9,11) -30.8076 calculate D2E/DX2 analytically ! ! D141 D(22,5,9,12) 114.7342 calculate D2E/DX2 analytically ! ! D142 D(3,5,17,15) 0.0001 calculate D2E/DX2 analytically ! ! D143 D(3,5,17,18) -125.2318 calculate D2E/DX2 analytically ! ! D144 D(6,5,17,15) -132.4298 calculate D2E/DX2 analytically ! ! D145 D(6,5,17,18) 102.3383 calculate D2E/DX2 analytically ! ! D146 D(7,5,17,15) -155.4535 calculate D2E/DX2 analytically ! ! D147 D(7,5,17,18) 79.3145 calculate D2E/DX2 analytically ! ! D148 D(9,5,17,15) -91.5576 calculate D2E/DX2 analytically ! ! D149 D(9,5,17,18) 143.2105 calculate D2E/DX2 analytically ! ! D150 D(10,5,17,15) -99.5682 calculate D2E/DX2 analytically ! ! D151 D(10,5,17,18) 135.1999 calculate D2E/DX2 analytically ! ! D152 D(22,5,17,15) 107.2075 calculate D2E/DX2 analytically ! ! D153 D(22,5,17,18) -18.0244 calculate D2E/DX2 analytically ! ! D154 D(3,5,22,21) 0.3239 calculate D2E/DX2 analytically ! ! D155 D(3,5,22,23) -179.0932 calculate D2E/DX2 analytically ! ! D156 D(6,5,22,21) 153.9899 calculate D2E/DX2 analytically ! ! D157 D(6,5,22,23) -25.4273 calculate D2E/DX2 analytically ! ! D158 D(7,5,22,21) -134.8949 calculate D2E/DX2 analytically ! ! D159 D(7,5,22,23) 45.688 calculate D2E/DX2 analytically ! ! D160 D(9,5,22,21) -107.9534 calculate D2E/DX2 analytically ! ! D161 D(9,5,22,23) 72.6294 calculate D2E/DX2 analytically ! ! D162 D(10,5,22,21) -138.9301 calculate D2E/DX2 analytically ! ! D163 D(10,5,22,23) 41.6527 calculate D2E/DX2 analytically ! ! D164 D(17,5,22,21) -86.9667 calculate D2E/DX2 analytically ! ! D165 D(17,5,22,23) 93.6161 calculate D2E/DX2 analytically ! ! D166 D(2,9,12,1) 0.0001 calculate D2E/DX2 analytically ! ! D167 D(2,9,12,3) 47.2913 calculate D2E/DX2 analytically ! ! D168 D(2,9,12,4) 66.1646 calculate D2E/DX2 analytically ! ! D169 D(2,9,12,13) 123.8302 calculate D2E/DX2 analytically ! ! D170 D(2,9,12,14) -119.8088 calculate D2E/DX2 analytically ! ! D171 D(5,9,12,1) -47.2914 calculate D2E/DX2 analytically ! ! D172 D(5,9,12,3) -0.0002 calculate D2E/DX2 analytically ! ! D173 D(5,9,12,4) 18.8731 calculate D2E/DX2 analytically ! ! D174 D(5,9,12,13) 76.5387 calculate D2E/DX2 analytically ! ! D175 D(5,9,12,14) -167.1002 calculate D2E/DX2 analytically ! ! D176 D(6,9,12,1) -66.1648 calculate D2E/DX2 analytically ! ! D177 D(6,9,12,3) -18.8735 calculate D2E/DX2 analytically ! ! D178 D(6,9,12,4) -0.0002 calculate D2E/DX2 analytically ! ! D179 D(6,9,12,13) 57.6654 calculate D2E/DX2 analytically ! ! D180 D(6,9,12,14) 174.0264 calculate D2E/DX2 analytically ! ! D181 D(10,9,12,1) -123.8302 calculate D2E/DX2 analytically ! ! D182 D(10,9,12,3) -76.5389 calculate D2E/DX2 analytically ! ! D183 D(10,9,12,4) -57.6656 calculate D2E/DX2 analytically ! ! D184 D(10,9,12,13) 0.0 calculate D2E/DX2 analytically ! ! D185 D(10,9,12,14) 116.361 calculate D2E/DX2 analytically ! ! D186 D(11,9,12,1) 119.8089 calculate D2E/DX2 analytically ! ! D187 D(11,9,12,3) 167.1001 calculate D2E/DX2 analytically ! ! D188 D(11,9,12,4) -174.0266 calculate D2E/DX2 analytically ! ! D189 D(11,9,12,13) -116.361 calculate D2E/DX2 analytically ! ! D190 D(11,9,12,14) 0.0 calculate D2E/DX2 analytically ! ! D191 D(1,15,17,2) 0.0 calculate D2E/DX2 analytically ! ! D192 D(1,15,17,5) 46.4152 calculate D2E/DX2 analytically ! ! D193 D(1,15,17,18) 170.3293 calculate D2E/DX2 analytically ! ! D194 D(3,15,17,2) -46.4153 calculate D2E/DX2 analytically ! ! D195 D(3,15,17,5) 0.0 calculate D2E/DX2 analytically ! ! D196 D(3,15,17,18) 123.9141 calculate D2E/DX2 analytically ! ! D197 D(16,15,17,2) -170.329 calculate D2E/DX2 analytically ! ! D198 D(16,15,17,5) -123.9138 calculate D2E/DX2 analytically ! ! D199 D(16,15,17,18) 0.0004 calculate D2E/DX2 analytically ! ! D200 D(1,19,21,22) 53.2216 calculate D2E/DX2 analytically ! ! D201 D(3,19,21,22) 0.5266 calculate D2E/DX2 analytically ! ! D202 D(20,19,21,22) -179.0119 calculate D2E/DX2 analytically ! ! D203 D(19,21,22,2) -53.2219 calculate D2E/DX2 analytically ! ! D204 D(19,21,22,5) -0.5267 calculate D2E/DX2 analytically ! ! D205 D(19,21,22,23) 179.012 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 1.300271 -1.357919 0.301586 2 6 0 1.301587 1.356692 0.301158 3 6 0 -0.274019 -0.704284 -1.029343 4 1 0 0.149278 -1.349395 -1.803383 5 6 0 -0.273337 0.704150 -1.029573 6 1 0 0.150592 1.348598 -1.803818 7 1 0 1.152674 2.443796 0.195094 8 1 0 1.150307 -2.444911 0.195866 9 6 0 2.403424 0.760208 -0.506223 10 1 0 2.359458 1.142923 -1.560477 11 1 0 3.376131 1.127903 -0.074041 12 6 0 2.402686 -0.762758 -0.505983 13 1 0 2.358349 -1.145763 -1.560118 14 1 0 3.375038 -1.131252 -0.073683 15 6 0 0.837489 -0.698850 1.438201 16 1 0 0.336072 -1.254206 2.245387 17 6 0 0.838166 0.698432 1.437980 18 1 0 0.337295 1.254529 2.244994 19 6 0 -1.467807 -1.138979 -0.252325 20 8 0 -1.952326 -2.218655 0.046536 21 8 0 -2.157492 0.001048 0.205771 22 6 0 -1.466704 1.140257 -0.252701 23 8 0 -1.950177 2.220499 0.045808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.714611 0.000000 3 C 2.162637 2.915542 0.000000 4 H 2.399115 3.616604 1.092926 0.000000 5 C 2.915537 2.162647 1.408434 2.234823 0.000000 6 H 3.616590 2.399121 2.234822 2.697994 1.092924 7 H 3.806068 1.102370 3.666756 4.403296 2.561188 8 H 1.102370 3.806069 2.561177 2.489822 3.666750 9 C 2.521104 1.490537 3.096303 3.348765 2.728019 10 H 3.292926 2.151853 3.260287 3.339993 2.721394 11 H 3.260307 2.120577 4.194413 4.420431 3.796211 12 C 1.490538 2.521103 2.728016 2.665566 3.096299 13 H 2.151855 3.292928 2.721393 2.231734 3.260279 14 H 2.120581 3.260302 3.796209 3.666739 4.194408 15 C 1.392994 2.394474 2.706335 3.377086 3.048320 16 H 2.172280 3.395443 3.376164 4.054195 3.864182 17 C 2.394475 1.392993 3.048319 3.895459 2.706343 18 H 3.395444 2.172278 3.864186 4.817170 3.376178 19 C 2.831432 3.768855 1.489244 2.250561 2.329807 20 O 3.374211 4.841063 2.503508 2.931647 3.538334 21 O 3.716463 3.716464 2.360185 3.343889 2.360185 22 C 3.768855 2.831438 2.329808 3.348789 1.489243 23 O 4.841065 3.374216 3.538334 4.535567 2.503508 6 7 8 9 10 6 H 0.000000 7 H 2.489834 0.000000 8 H 4.403281 4.888708 0.000000 9 C 2.665560 2.211490 3.512268 0.000000 10 H 2.231727 2.496123 4.173648 1.122433 0.000000 11 H 3.666733 2.597646 4.218073 1.126116 1.800927 12 C 3.348750 3.512267 2.211490 1.522966 2.178404 13 H 3.339972 4.173649 2.496123 2.178406 2.288686 14 H 4.420415 4.218069 2.597650 2.169964 2.900660 15 C 3.895454 3.394242 2.165636 2.891676 3.834135 16 H 4.817162 4.306478 2.506251 3.987877 4.932030 17 C 3.377089 2.165635 3.394243 2.496753 3.391555 18 H 4.054206 2.506249 4.306481 3.475980 4.310824 19 C 3.348789 4.461321 2.959875 4.319469 4.643953 20 O 4.535567 5.603707 3.114454 5.305820 5.698612 21 O 3.343889 4.113919 4.113922 4.678164 4.982605 22 C 2.250559 2.959878 4.461322 3.897000 4.043489 23 O 2.931647 3.114455 5.603711 4.625044 4.723799 11 12 13 14 15 11 H 0.000000 12 C 2.169969 0.000000 13 H 2.900665 1.122434 0.000000 14 H 2.259155 1.126116 1.800932 0.000000 15 C 3.473990 2.496753 3.391557 2.985284 0.000000 16 H 4.505124 3.475982 4.310827 3.824724 1.100630 17 C 2.985284 2.891676 3.834136 3.473987 1.397282 18 H 3.824720 3.987877 4.932031 4.505119 2.171820 19 C 5.351101 3.897000 4.043493 4.846145 2.892401 20 O 6.293364 4.625045 4.723806 5.438538 3.468371 21 O 5.654121 4.678165 4.982606 5.654121 3.313405 22 C 4.846145 4.319468 4.643948 5.351100 3.398643 23 O 5.438537 5.305819 5.698606 6.293363 4.269946 16 17 18 19 20 16 H 0.000000 17 C 2.171819 0.000000 18 H 2.508735 1.100630 0.000000 19 C 3.083152 3.398636 3.901779 0.000000 20 O 3.316907 4.269936 4.705166 1.220564 0.000000 21 O 3.457392 3.313405 3.457399 1.408964 2.234845 22 C 3.901782 2.892411 3.083172 2.279237 3.407002 23 O 4.705174 3.468385 3.316933 3.407001 4.439154 21 22 23 21 O 0.000000 22 C 1.408965 0.000000 23 O 2.234844 1.220564 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 1.303731 -1.357307 0.296986 2 6 0 1.303733 1.357305 0.297001 3 6 0 -0.277421 -0.704217 -1.026053 4 1 0 0.142365 -1.348997 -1.802279 5 6 0 -0.277421 0.704218 -1.026053 6 1 0 0.142372 1.348997 -1.802273 7 1 0 1.153772 2.444353 0.191853 8 1 0 1.153773 -2.444354 0.191827 9 6 0 2.401862 0.761486 -0.515904 10 1 0 2.352511 1.144352 -1.569865 11 1 0 3.376510 1.129582 -0.088465 12 6 0 2.401861 -0.761480 -0.515912 13 1 0 2.352509 -1.144334 -1.569879 14 1 0 3.376511 -1.129573 -0.088475 15 6 0 0.846242 -0.698648 1.435979 16 1 0 0.349082 -1.254378 2.245537 17 6 0 0.846243 0.698634 1.435986 18 1 0 0.349090 1.254357 2.245553 19 6 0 -1.467152 -1.139617 -0.243228 20 8 0 -1.949668 -2.219576 0.057841 21 8 0 -2.155120 0.000001 0.218453 22 6 0 -1.467152 1.139620 -0.243232 23 8 0 -1.949669 2.219578 0.057837 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578187 0.8579770 0.6508709 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6128969121 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the checkpoint file: chk.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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = -0.515048264515E-01 A.U. after 2 cycles Convg = 0.6338D-09 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.15D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.94D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.31D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.89D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.61D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.35D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.34D-05 Max=1.60D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.57D-05 LinEq1: Iter= 8 NonCon= 49 RMS=3.70D-07 Max=2.45D-06 LinEq1: Iter= 9 NonCon= 10 RMS=5.91D-08 Max=7.49D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.88D-09 Max=1.04D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.28D-09 Max=6.49D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.94 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55275 -1.45886 -1.44115 -1.36647 -1.22987 Alpha occ. eigenvalues -- -1.19319 -1.18303 -0.97000 -0.89295 -0.87033 Alpha occ. eigenvalues -- -0.83218 -0.81050 -0.68080 -0.66069 -0.64851 Alpha occ. eigenvalues -- -0.64366 -0.62922 -0.60027 -0.58564 -0.57163 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54054 -0.52976 -0.52505 Alpha occ. eigenvalues -- -0.48000 -0.47292 -0.45832 -0.45297 -0.44567 Alpha occ. eigenvalues -- -0.42902 -0.42334 -0.36844 -0.34504 Alpha virt. eigenvalues -- -0.03571 -0.02015 0.02874 0.05602 0.06849 Alpha virt. eigenvalues -- 0.06914 0.09390 0.10659 0.11414 0.11629 Alpha virt. eigenvalues -- 0.11754 0.12818 0.13414 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14323 0.14625 0.15075 0.15206 0.15540 Alpha virt. eigenvalues -- 0.15827 0.16198 0.17503 0.18344 0.19152 Alpha virt. eigenvalues -- 0.19771 0.22911 0.23247 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.083493 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.083492 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.206860 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.826714 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.206863 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826714 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.861281 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861281 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.140030 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.909908 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.900618 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140030 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.909907 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.900617 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.150350 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.847297 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.150352 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847297 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.678875 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.265240 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.258668 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 3.678875 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.265240 Mulliken atomic charges: 1 1 C -0.083493 2 C -0.083492 3 C -0.206860 4 H 0.173286 5 C -0.206863 6 H 0.173286 7 H 0.138719 8 H 0.138719 9 C -0.140030 10 H 0.090092 11 H 0.099382 12 C -0.140030 13 H 0.090093 14 H 0.099383 15 C -0.150350 16 H 0.152703 17 C -0.150352 18 H 0.152703 19 C 0.321125 20 O -0.265240 21 O -0.258668 22 C 0.321125 23 O -0.265240 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055226 2 C 0.055227 3 C -0.033573 5 C -0.033577 9 C 0.049445 12 C 0.049445 15 C 0.002353 17 C 0.002352 19 C 0.321125 20 O -0.265240 21 O -0.258668 22 C 0.321125 23 O -0.265240 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.066797 2 C -0.066787 3 C -0.150479 4 H 0.116804 5 C -0.150493 6 H 0.116805 7 H 0.098214 8 H 0.098215 9 C -0.041877 10 H 0.036076 11 H 0.050505 12 C -0.041875 13 H 0.036076 14 H 0.050504 15 C -0.189019 16 H 0.147433 17 C -0.189025 18 H 0.147433 19 C 1.115017 20 O -0.711014 21 O -0.809725 22 C 1.115022 23 O -0.711016 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.031418 2 C 0.031427 3 C -0.033675 4 H 0.000000 5 C -0.033688 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.044703 10 H 0.000000 11 H 0.000000 12 C 0.044705 13 H 0.000000 14 H 0.000000 15 C -0.041586 16 H 0.000000 17 C -0.041592 18 H 0.000000 19 C 1.115017 20 O -0.711014 21 O -0.809725 22 C 1.115022 23 O -0.711016 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8569 Y= 0.0000 Z= -1.9281 Tot= 6.1661 N-N= 4.686128969121D+02 E-N=-8.394293315577D+02 KE=-4.711686481848D+01 Exact polarizability: 98.579 0.000 121.606 0.831 0.000 82.621 Approx polarizability: 66.313 0.000 116.043 0.792 0.000 72.216 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 --- -805.7387 -2.4846 -2.2050 -0.2678 -0.0104 0.3647 Low frequencies --- 2.2713 62.3995 111.6972 ****** 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 -- -805.7387 62.3994 111.6972 Red. masses -- 6.7007 4.3317 6.8028 Frc consts -- 2.5631 0.0099 0.0500 IR Inten -- 71.7777 1.5331 3.4387 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 -0.07 0.25 0.09 -0.03 -0.12 0.13 0.00 0.05 2 6 0.24 0.07 0.25 -0.09 -0.03 0.12 0.13 0.00 0.05 3 6 -0.23 0.12 -0.23 -0.02 -0.06 0.03 0.01 0.00 0.17 4 1 0.28 -0.12 0.26 -0.09 -0.10 0.03 0.04 0.01 0.17 5 6 -0.23 -0.12 -0.23 0.02 -0.06 -0.03 0.01 0.00 0.17 6 1 0.28 0.12 0.26 0.09 -0.10 -0.03 0.04 -0.01 0.17 7 1 0.06 0.02 0.03 -0.18 -0.04 0.19 0.12 0.00 0.07 8 1 0.06 -0.02 0.03 0.18 -0.04 -0.19 0.12 0.00 0.07 9 6 -0.01 0.00 0.00 -0.01 0.11 0.11 0.04 0.00 -0.07 10 1 -0.08 0.01 0.01 0.07 0.27 0.17 -0.06 0.00 -0.06 11 1 0.04 -0.02 -0.08 -0.06 0.07 0.25 0.09 0.00 -0.17 12 6 -0.01 0.00 0.00 0.01 0.11 -0.11 0.04 0.00 -0.07 13 1 -0.08 -0.01 0.01 -0.07 0.27 -0.17 -0.06 0.00 -0.06 14 1 0.04 0.02 -0.08 0.06 0.07 -0.25 0.09 0.00 -0.17 15 6 0.02 -0.09 -0.06 0.06 -0.16 -0.06 0.27 0.00 0.11 16 1 -0.22 0.05 -0.10 0.11 -0.27 -0.09 0.38 0.00 0.17 17 6 0.02 0.09 -0.06 -0.06 -0.16 0.06 0.27 0.00 0.11 18 1 -0.22 -0.05 -0.10 -0.11 -0.27 0.09 0.38 0.00 0.17 19 6 -0.02 0.00 0.01 -0.02 0.02 0.08 -0.11 0.00 -0.01 20 8 0.01 0.00 0.00 -0.03 0.05 0.19 -0.20 0.01 -0.15 21 8 -0.02 0.00 0.03 0.00 0.07 0.00 -0.17 0.00 -0.10 22 6 -0.02 0.00 0.01 0.02 0.02 -0.08 -0.11 0.00 -0.01 23 8 0.01 0.00 0.00 0.03 0.05 -0.19 -0.20 -0.01 -0.15 4 5 6 A A A Frequencies -- 113.5297 166.3699 188.0308 Red. masses -- 7.1860 15.5212 2.2240 Frc consts -- 0.0546 0.2531 0.0463 IR Inten -- 0.2314 0.9927 0.4175 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.07 0.06 0.02 0.00 0.00 -0.09 0.05 -0.02 2 6 -0.11 0.07 -0.06 0.02 0.00 0.00 0.09 0.05 0.02 3 6 -0.02 -0.18 0.05 0.00 0.00 0.02 -0.01 -0.02 0.00 4 1 -0.02 -0.26 0.12 0.04 0.00 0.04 -0.06 -0.02 -0.04 5 6 0.02 -0.18 -0.05 0.00 0.00 0.02 0.01 -0.02 0.00 6 1 0.02 -0.26 -0.12 0.04 0.00 0.04 0.06 -0.02 0.04 7 1 -0.24 0.05 -0.13 0.01 0.00 0.01 0.11 0.05 -0.03 8 1 0.24 0.05 0.13 0.01 0.00 0.01 -0.11 0.05 0.03 9 6 -0.02 0.14 0.02 0.01 0.00 -0.02 0.13 -0.01 0.12 10 1 0.06 0.16 0.02 -0.01 0.00 -0.02 0.38 0.17 0.18 11 1 -0.07 0.16 0.12 0.01 0.00 -0.04 0.11 -0.24 0.37 12 6 0.02 0.14 -0.02 0.01 0.00 -0.02 -0.13 -0.01 -0.12 13 1 -0.06 0.16 -0.02 -0.01 0.00 -0.02 -0.38 0.17 -0.18 14 1 0.07 0.16 -0.12 0.01 0.00 -0.04 -0.11 -0.24 -0.37 15 6 0.07 0.08 0.04 0.05 0.00 0.01 -0.02 0.08 0.00 16 1 0.15 0.07 0.08 0.07 0.00 0.03 0.00 0.09 0.02 17 6 -0.07 0.08 -0.04 0.05 0.00 0.01 0.02 0.08 0.00 18 1 -0.15 0.07 -0.08 0.07 0.00 0.03 0.00 0.09 -0.02 19 6 -0.11 -0.08 -0.02 -0.07 0.00 -0.08 -0.01 -0.03 0.00 20 8 -0.32 -0.02 -0.15 0.21 -0.01 0.36 0.01 -0.04 0.01 21 8 0.00 -0.01 0.00 -0.44 0.00 -0.64 0.00 -0.03 0.00 22 6 0.11 -0.08 0.02 -0.07 0.00 -0.08 0.01 -0.03 0.00 23 8 0.32 -0.02 0.15 0.21 0.01 0.36 -0.01 -0.04 -0.01 7 8 9 A A A Frequencies -- 221.7162 241.5374 340.3219 Red. masses -- 4.0727 3.2230 3.0433 Frc consts -- 0.1180 0.1108 0.2077 IR Inten -- 4.7000 0.6178 0.4232 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.09 0.16 -0.08 0.15 0.08 -0.03 0.07 2 6 0.10 0.00 -0.09 -0.16 -0.08 -0.15 0.08 0.03 0.07 3 6 -0.02 0.00 0.07 0.00 0.07 -0.01 0.09 0.00 0.14 4 1 -0.04 0.01 0.05 0.08 0.06 0.05 0.07 0.00 0.13 5 6 -0.02 0.00 0.07 0.00 0.07 0.01 0.09 0.00 0.14 6 1 -0.04 -0.01 0.05 -0.08 0.06 -0.05 0.07 0.00 0.13 7 1 0.14 0.00 -0.11 -0.16 -0.08 -0.20 0.21 0.06 0.15 8 1 0.14 0.00 -0.11 0.16 -0.08 0.20 0.21 -0.06 0.15 9 6 0.22 0.00 0.07 0.02 -0.07 0.06 -0.07 0.00 -0.11 10 1 0.36 0.00 0.06 0.28 0.01 0.08 -0.28 -0.01 -0.11 11 1 0.15 0.01 0.22 -0.09 -0.13 0.35 0.03 0.00 -0.33 12 6 0.22 0.00 0.07 -0.02 -0.07 -0.06 -0.07 0.00 -0.11 13 1 0.36 0.00 0.06 -0.28 0.01 -0.08 -0.28 0.01 -0.11 14 1 0.15 -0.01 0.22 0.09 -0.13 -0.35 0.03 0.00 -0.33 15 6 -0.09 0.00 -0.17 0.12 -0.02 0.08 -0.15 0.00 -0.05 16 1 -0.24 0.00 -0.26 0.24 0.00 0.17 -0.31 0.00 -0.14 17 6 -0.09 0.00 -0.17 -0.12 -0.02 -0.08 -0.15 0.00 -0.05 18 1 -0.24 0.00 -0.26 -0.24 0.00 -0.17 -0.31 0.00 -0.14 19 6 -0.05 0.00 0.05 0.03 0.05 -0.02 0.04 0.00 0.06 20 8 -0.10 0.02 0.05 0.05 0.03 -0.04 0.03 -0.02 -0.04 21 8 -0.07 0.00 0.02 0.00 0.03 0.00 -0.03 0.00 -0.03 22 6 -0.05 0.00 0.05 -0.03 0.05 0.02 0.04 0.00 0.06 23 8 -0.10 -0.02 0.05 -0.05 0.03 0.04 0.03 0.02 -0.04 10 11 12 A A A Frequencies -- 392.2755 447.6054 492.3335 Red. masses -- 10.8456 7.7089 2.1127 Frc consts -- 0.9833 0.9100 0.3017 IR Inten -- 18.5018 0.2234 0.3120 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.06 -0.06 0.00 -0.07 -0.09 0.03 -0.06 2 6 -0.03 -0.01 -0.06 0.06 0.00 0.07 0.09 0.03 0.06 3 6 -0.17 0.02 0.10 0.20 -0.02 0.32 0.00 0.01 -0.02 4 1 -0.20 -0.01 0.11 0.09 -0.19 0.37 -0.03 0.05 -0.07 5 6 -0.17 -0.02 0.10 -0.20 -0.02 -0.32 0.00 0.01 0.02 6 1 -0.20 0.01 0.11 -0.09 -0.19 -0.37 0.03 0.05 0.07 7 1 -0.10 -0.02 -0.12 0.02 -0.02 0.02 0.13 0.03 0.06 8 1 -0.10 0.02 -0.12 -0.02 -0.02 -0.02 -0.13 0.03 -0.06 9 6 0.05 0.00 0.05 0.00 -0.04 0.03 0.01 -0.01 -0.01 10 1 0.17 0.01 0.05 -0.03 -0.01 0.04 -0.14 -0.04 -0.02 11 1 -0.01 0.00 0.18 0.02 -0.08 0.01 0.09 -0.01 -0.19 12 6 0.05 0.00 0.05 0.00 -0.04 -0.03 -0.01 -0.01 0.01 13 1 0.17 -0.01 0.05 0.03 -0.01 -0.04 0.14 -0.04 0.02 14 1 -0.01 0.00 0.18 -0.02 -0.08 -0.01 -0.09 -0.01 0.19 15 6 0.04 0.00 -0.03 0.03 -0.02 0.00 0.17 -0.01 0.08 16 1 0.07 0.00 -0.01 0.10 -0.06 0.02 0.53 -0.06 0.26 17 6 0.04 0.00 -0.03 -0.03 -0.02 0.00 -0.17 -0.01 -0.08 18 1 0.07 0.00 -0.01 -0.10 -0.06 -0.02 -0.53 -0.06 -0.26 19 6 -0.14 0.01 0.11 0.13 0.08 0.29 0.00 -0.01 -0.02 20 8 0.32 -0.28 -0.22 0.03 -0.01 -0.16 -0.01 0.00 0.02 21 8 -0.25 0.00 0.15 0.00 0.07 0.00 0.00 -0.01 0.00 22 6 -0.14 -0.01 0.11 -0.13 0.08 -0.29 0.00 -0.01 0.02 23 8 0.32 0.28 -0.22 -0.03 -0.01 0.16 0.01 0.00 -0.02 13 14 15 A A A Frequencies -- 549.6426 583.1635 600.5604 Red. masses -- 6.4157 5.5391 5.4327 Frc consts -- 1.1420 1.1099 1.1545 IR Inten -- 11.8624 0.8282 0.8001 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 -0.04 -0.09 -0.06 0.12 0.05 0.31 0.02 2 6 -0.04 0.02 0.04 0.09 -0.06 -0.12 0.05 -0.31 0.02 3 6 0.19 0.13 -0.01 0.06 0.05 0.02 -0.04 -0.01 -0.05 4 1 0.32 0.33 -0.11 0.12 0.09 0.01 -0.06 0.00 -0.06 5 6 -0.19 0.13 0.01 -0.06 0.05 -0.02 -0.04 0.01 -0.05 6 1 -0.32 0.33 0.11 -0.12 0.09 -0.01 -0.06 0.00 -0.06 7 1 0.03 0.02 -0.02 -0.06 -0.06 0.06 0.07 -0.30 0.00 8 1 -0.03 0.02 0.02 0.06 -0.06 -0.06 0.07 0.30 0.00 9 6 -0.06 -0.09 0.06 0.18 0.20 -0.12 0.15 -0.03 -0.11 10 1 -0.05 -0.05 0.07 0.28 0.17 -0.12 -0.11 0.03 -0.08 11 1 -0.08 -0.10 0.12 0.19 0.14 -0.08 0.16 0.13 -0.28 12 6 0.06 -0.09 -0.06 -0.18 0.20 0.12 0.15 0.03 -0.11 13 1 0.05 -0.05 -0.07 -0.28 0.17 0.12 -0.11 -0.03 -0.08 14 1 0.08 -0.10 -0.12 -0.19 0.14 0.08 0.16 -0.13 -0.28 15 6 0.01 0.06 -0.06 -0.10 -0.18 0.17 -0.11 0.02 0.19 16 1 -0.05 0.02 -0.12 -0.09 -0.04 0.26 -0.15 -0.19 0.01 17 6 -0.01 0.06 0.06 0.10 -0.18 -0.17 -0.11 -0.02 0.19 18 1 0.05 0.02 0.12 0.09 -0.04 -0.26 -0.15 0.19 0.01 19 6 0.23 -0.13 -0.04 0.09 -0.04 0.00 -0.07 0.00 -0.08 20 8 -0.19 0.09 0.09 -0.05 0.03 0.02 0.02 -0.01 0.02 21 8 0.00 -0.20 0.00 0.00 -0.06 0.00 0.01 0.00 0.06 22 6 -0.23 -0.13 0.04 -0.09 -0.04 0.00 -0.07 0.00 -0.08 23 8 0.19 0.09 -0.09 0.05 0.03 -0.02 0.02 0.01 0.02 16 17 18 A A A Frequencies -- 677.8470 698.3351 732.4072 Red. masses -- 7.2715 12.1303 5.9030 Frc consts -- 1.9685 3.4854 1.8656 IR Inten -- 6.6234 1.3953 5.9481 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.11 0.02 0.00 -0.02 0.00 0.03 0.01 0.02 2 6 0.03 0.11 0.02 0.00 0.02 0.00 -0.03 0.01 -0.02 3 6 0.05 -0.03 0.11 0.11 0.03 -0.04 -0.22 0.17 -0.11 4 1 0.31 0.09 0.15 -0.01 -0.25 0.13 -0.41 0.19 -0.20 5 6 0.05 0.03 0.11 0.11 -0.03 -0.04 0.22 0.17 0.11 6 1 0.31 -0.09 0.15 -0.01 0.25 0.13 0.41 0.19 0.20 7 1 0.21 0.15 0.18 0.00 0.02 0.02 0.15 0.05 0.12 8 1 0.21 -0.15 0.18 0.00 -0.02 0.02 -0.15 0.05 -0.12 9 6 -0.02 0.01 0.02 -0.01 0.00 0.00 -0.01 0.00 -0.02 10 1 -0.03 -0.04 0.00 -0.01 0.00 0.00 0.02 -0.03 -0.03 11 1 0.02 -0.01 -0.04 0.00 0.00 0.00 -0.02 0.02 -0.01 12 6 -0.02 -0.01 0.02 -0.01 0.00 0.00 0.01 0.00 0.02 13 1 -0.03 0.04 0.00 -0.01 0.00 0.00 -0.02 -0.03 0.03 14 1 0.02 0.01 -0.04 0.00 0.00 0.00 0.02 0.02 0.01 15 6 0.01 0.01 -0.05 0.00 0.00 -0.01 0.01 0.00 0.01 16 1 0.02 0.06 0.00 0.01 0.01 0.00 0.02 0.01 0.01 17 6 0.01 -0.01 -0.05 0.00 0.00 -0.01 -0.01 0.00 -0.01 18 1 0.02 -0.06 0.00 0.01 -0.01 0.00 -0.02 0.01 -0.01 19 6 -0.26 -0.04 -0.36 -0.06 0.39 -0.06 0.09 -0.05 0.31 20 8 0.05 -0.06 0.09 0.13 0.37 -0.06 -0.09 -0.10 -0.03 21 8 0.13 0.00 0.18 -0.33 0.00 0.26 0.00 -0.02 0.00 22 6 -0.26 0.04 -0.36 -0.06 -0.39 -0.06 -0.09 -0.05 -0.31 23 8 0.05 0.06 0.09 0.13 -0.37 -0.06 0.09 -0.10 0.03 19 20 21 A A A Frequencies -- 773.3424 800.3309 801.7217 Red. masses -- 6.3605 1.2581 1.1390 Frc consts -- 2.2412 0.4748 0.4313 IR Inten -- 2.2882 0.6373 62.8989 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.01 0.00 -0.04 0.00 0.01 0.00 0.00 2 6 -0.02 0.02 -0.01 0.00 0.04 0.00 0.01 0.00 0.00 3 6 -0.01 0.27 0.24 -0.01 -0.02 -0.02 -0.01 -0.01 -0.03 4 1 0.19 0.26 0.34 -0.23 0.03 -0.19 -0.08 -0.01 -0.06 5 6 0.01 0.27 -0.24 -0.01 0.02 -0.02 -0.01 0.01 -0.03 6 1 -0.19 0.26 -0.34 -0.23 -0.03 -0.19 -0.08 0.01 -0.06 7 1 0.13 0.05 0.12 0.06 0.05 0.02 0.39 0.08 0.27 8 1 -0.13 0.05 -0.12 0.06 -0.05 0.02 0.39 -0.08 0.27 9 6 -0.02 -0.01 0.00 0.05 0.00 0.08 0.00 -0.01 -0.02 10 1 0.03 0.00 0.01 -0.35 -0.26 -0.02 0.12 0.07 0.01 11 1 -0.04 -0.01 0.06 0.11 0.24 -0.34 -0.03 -0.07 0.11 12 6 0.02 -0.01 0.00 0.05 0.00 0.08 0.00 0.01 -0.02 13 1 -0.03 0.00 -0.01 -0.35 0.26 -0.02 0.12 -0.07 0.01 14 1 0.04 -0.01 -0.06 0.11 -0.24 -0.34 -0.03 0.07 0.11 15 6 0.00 -0.03 0.02 0.00 0.01 -0.02 -0.06 0.01 -0.01 16 1 -0.04 -0.03 -0.01 0.11 0.02 0.06 0.41 -0.06 0.22 17 6 0.00 -0.03 -0.02 0.00 -0.01 -0.02 -0.06 -0.01 -0.01 18 1 0.04 -0.03 0.01 0.11 -0.02 0.06 0.41 0.06 0.22 19 6 -0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.01 20 8 -0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 22 6 0.25 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 0.01 23 8 0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 879.5964 895.8365 974.0179 Red. masses -- 1.5244 1.1395 1.5982 Frc consts -- 0.6949 0.5388 0.8933 IR Inten -- 1.6601 15.7396 0.1963 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.08 0.02 -0.02 0.02 -0.01 0.01 -0.08 0.01 2 6 -0.02 0.08 -0.02 -0.02 -0.02 -0.01 -0.01 -0.08 -0.01 3 6 0.01 -0.04 0.00 0.00 0.02 0.02 -0.05 0.00 -0.01 4 1 -0.01 -0.06 0.00 0.35 -0.09 0.31 0.30 -0.15 0.31 5 6 -0.01 -0.04 0.00 0.00 -0.02 0.02 0.05 0.00 0.01 6 1 0.01 -0.06 0.00 0.35 0.09 0.31 -0.30 -0.15 -0.31 7 1 0.45 0.18 0.37 -0.21 -0.06 -0.19 0.32 -0.01 0.14 8 1 -0.45 0.18 -0.37 -0.21 0.06 -0.19 -0.32 -0.01 -0.14 9 6 -0.07 -0.02 -0.01 0.02 0.00 0.01 0.07 0.03 0.01 10 1 0.12 -0.02 -0.01 -0.06 -0.09 -0.03 -0.09 0.07 0.02 11 1 -0.15 -0.02 0.19 0.01 0.11 -0.09 0.12 0.03 -0.14 12 6 0.07 -0.02 0.01 0.02 0.00 0.01 -0.07 0.03 -0.01 13 1 -0.12 -0.02 0.01 -0.06 0.09 -0.03 0.09 0.07 -0.02 14 1 0.15 -0.02 -0.19 0.01 -0.11 -0.09 -0.12 0.03 0.14 15 6 0.01 -0.04 0.08 -0.05 -0.01 -0.04 0.10 0.04 -0.03 16 1 -0.17 -0.01 -0.01 0.35 -0.05 0.18 -0.22 0.05 -0.21 17 6 -0.01 -0.04 -0.08 -0.05 0.01 -0.04 -0.10 0.04 0.03 18 1 0.17 -0.01 0.01 0.35 0.05 0.18 0.22 0.05 0.21 19 6 0.01 0.00 -0.01 0.01 0.00 0.01 0.02 0.00 0.00 20 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 21 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 -0.02 0.00 22 6 -0.01 0.00 0.01 0.01 0.00 0.01 -0.02 0.00 0.00 23 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 980.7637 982.8942 995.1360 Red. masses -- 1.3121 1.4261 1.8983 Frc consts -- 0.7436 0.8117 1.1076 IR Inten -- 1.7939 6.1570 0.0637 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.04 -0.05 -0.02 0.02 -0.01 0.00 0.12 0.00 2 6 -0.06 -0.04 -0.05 0.02 0.02 0.01 0.00 0.12 0.00 3 6 -0.01 0.00 -0.03 0.03 0.00 0.02 -0.06 0.01 -0.04 4 1 0.24 -0.18 0.27 -0.22 0.11 -0.22 0.34 -0.15 0.31 5 6 -0.01 0.00 -0.03 -0.03 0.00 -0.02 0.06 0.01 0.04 6 1 0.24 0.18 0.27 0.22 0.11 0.22 -0.34 -0.15 -0.31 7 1 0.38 0.05 0.23 -0.20 -0.03 -0.14 -0.26 0.06 -0.14 8 1 0.38 -0.05 0.23 0.20 -0.03 0.14 0.26 0.06 0.14 9 6 -0.01 -0.03 0.03 0.02 -0.01 0.01 0.00 -0.04 0.08 10 1 -0.05 -0.18 -0.03 -0.02 -0.03 0.00 -0.24 -0.06 0.08 11 1 -0.07 0.16 -0.01 0.04 -0.01 -0.06 0.11 -0.13 -0.14 12 6 -0.01 0.03 0.03 -0.02 -0.01 -0.01 0.00 -0.04 -0.08 13 1 -0.05 0.18 -0.03 0.02 -0.03 0.00 0.24 -0.06 -0.08 14 1 -0.07 -0.16 -0.01 -0.04 -0.01 0.06 -0.11 -0.13 0.14 15 6 0.05 0.00 0.00 0.11 -0.02 0.07 -0.04 -0.06 0.08 16 1 -0.19 0.01 -0.15 -0.49 0.03 -0.26 -0.10 -0.08 0.02 17 6 0.05 0.00 0.00 -0.11 -0.02 -0.07 0.04 -0.06 -0.08 18 1 -0.19 -0.01 -0.14 0.49 0.03 0.26 0.10 -0.08 -0.02 19 6 0.01 0.00 0.02 -0.01 0.00 0.00 0.02 0.00 0.01 20 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 6 0.01 0.00 0.02 0.01 0.00 0.00 -0.02 0.00 -0.01 23 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1058.7168 1060.4016 1071.3820 Red. masses -- 2.1787 1.6527 1.9833 Frc consts -- 1.4388 1.0949 1.3413 IR Inten -- 1.7708 2.3393 7.1362 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.07 0.02 0.04 -0.04 0.04 -0.04 -0.01 -0.02 2 6 -0.07 0.07 0.02 -0.04 -0.04 -0.04 0.04 -0.01 0.02 3 6 0.03 -0.01 -0.05 0.04 -0.02 0.00 0.06 -0.03 -0.09 4 1 0.05 -0.20 0.11 -0.05 0.19 -0.22 0.56 0.30 -0.08 5 6 0.03 0.01 -0.05 -0.04 -0.02 0.00 -0.06 -0.03 0.09 6 1 0.05 0.20 0.11 0.05 0.19 0.22 -0.56 0.30 0.08 7 1 -0.25 0.09 0.45 0.21 0.01 0.08 -0.04 -0.03 -0.04 8 1 -0.25 -0.09 0.45 -0.21 0.01 -0.08 0.04 -0.03 0.04 9 6 0.10 0.14 -0.07 0.01 0.01 0.12 -0.03 0.00 -0.04 10 1 0.08 0.18 -0.04 -0.40 0.13 0.16 0.11 0.04 -0.02 11 1 0.08 0.17 -0.08 0.11 0.07 -0.20 -0.09 0.00 0.15 12 6 0.10 -0.14 -0.07 -0.01 0.01 -0.12 0.03 0.00 0.04 13 1 0.08 -0.18 -0.04 0.40 0.13 -0.16 -0.11 0.04 0.02 14 1 0.08 -0.17 -0.08 -0.11 0.08 0.20 0.09 0.00 -0.15 15 6 -0.01 0.02 0.02 -0.05 0.00 0.04 0.02 0.00 0.00 16 1 -0.09 0.16 0.08 -0.03 0.20 0.18 -0.03 0.02 -0.02 17 6 -0.01 -0.02 0.02 0.05 0.00 -0.04 -0.02 0.00 0.00 18 1 -0.09 -0.16 0.08 0.03 0.20 -0.18 0.03 0.02 0.02 19 6 -0.01 -0.01 0.02 -0.01 -0.01 0.01 -0.03 -0.03 0.05 20 8 -0.01 -0.03 0.01 0.00 -0.02 0.00 -0.01 -0.06 0.00 21 8 -0.03 0.00 0.01 0.00 0.06 0.00 0.00 0.16 0.00 22 6 -0.01 0.01 0.02 0.01 -0.01 -0.01 0.03 -0.03 -0.05 23 8 -0.01 0.03 0.01 0.00 -0.02 0.00 0.01 -0.06 0.00 31 32 33 A A A Frequencies -- 1094.0298 1099.5336 1099.6667 Red. masses -- 1.6042 2.3213 1.7799 Frc consts -- 1.1313 1.6535 1.2681 IR Inten -- 5.1814 7.7811 13.9563 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 0.00 0.00 0.00 0.10 0.08 0.03 2 6 -0.03 0.00 0.00 0.00 0.00 0.00 -0.10 0.08 -0.03 3 6 -0.11 0.03 0.07 0.12 0.01 -0.10 0.04 -0.02 0.01 4 1 0.27 0.55 -0.16 0.43 0.42 -0.28 -0.01 0.12 -0.14 5 6 -0.11 -0.03 0.07 0.12 -0.01 -0.10 -0.04 -0.02 -0.01 6 1 0.27 -0.55 -0.16 0.43 -0.43 -0.28 0.01 0.12 0.14 7 1 0.03 0.03 0.16 0.03 0.00 -0.05 0.05 0.11 0.16 8 1 0.03 -0.03 0.16 0.03 0.00 -0.05 -0.05 0.11 -0.16 9 6 0.03 0.03 -0.02 -0.01 -0.02 0.00 0.10 -0.01 -0.02 10 1 0.06 -0.05 -0.05 0.01 -0.03 -0.01 0.08 -0.25 -0.10 11 1 -0.05 0.19 0.01 0.01 -0.03 -0.03 0.23 -0.18 -0.22 12 6 0.03 -0.03 -0.02 -0.01 0.02 0.00 -0.10 -0.01 0.02 13 1 0.06 0.05 -0.05 0.01 0.03 -0.01 -0.08 -0.25 0.10 14 1 -0.05 -0.19 0.01 0.01 0.03 -0.03 -0.23 -0.18 0.22 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.05 16 1 -0.02 0.03 0.01 0.00 -0.01 -0.01 0.14 -0.34 -0.19 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.05 18 1 -0.02 -0.03 0.01 0.00 0.01 -0.01 -0.14 -0.34 0.19 19 6 0.03 0.02 -0.01 0.00 -0.04 0.03 0.00 -0.01 0.00 20 8 0.02 0.06 -0.02 -0.04 -0.06 0.02 0.00 -0.02 0.00 21 8 0.03 0.00 -0.02 -0.16 0.00 0.10 0.00 0.06 0.00 22 6 0.03 -0.02 -0.01 0.00 0.04 0.03 0.00 -0.01 0.00 23 8 0.02 -0.06 -0.02 -0.04 0.06 0.02 0.00 -0.02 0.00 34 35 36 A A A Frequencies -- 1165.4737 1170.7476 1182.0252 Red. masses -- 1.2127 1.1503 1.2226 Frc consts -- 0.9706 0.9290 1.0065 IR Inten -- 1.6858 1.5593 0.7503 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.02 -0.02 0.00 0.00 -0.05 -0.04 -0.01 2 6 -0.01 -0.04 -0.02 0.02 0.00 0.00 -0.05 0.04 -0.01 3 6 -0.02 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 4 1 0.12 0.06 0.03 0.03 0.00 0.01 0.06 0.00 0.04 5 6 -0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 6 1 0.12 -0.06 0.03 -0.03 0.00 -0.01 0.06 0.00 0.04 7 1 -0.05 -0.03 0.19 0.09 0.00 -0.12 0.28 0.05 -0.34 8 1 -0.05 0.03 0.19 -0.09 0.00 0.12 0.28 -0.05 -0.34 9 6 0.00 0.00 0.05 0.04 0.00 0.07 0.04 -0.02 -0.02 10 1 -0.26 0.35 0.19 0.05 -0.41 -0.09 0.00 0.11 0.03 11 1 0.22 -0.36 -0.16 -0.16 0.51 0.07 0.12 -0.14 -0.11 12 6 0.00 0.00 0.05 -0.04 0.00 -0.07 0.04 0.02 -0.02 13 1 -0.26 -0.35 0.19 -0.05 -0.41 0.09 0.00 -0.11 0.03 14 1 0.22 0.36 -0.16 0.16 0.51 -0.07 0.12 0.14 -0.11 15 6 0.02 0.03 -0.04 0.00 -0.01 0.00 -0.01 -0.02 0.04 16 1 0.03 0.01 -0.05 0.01 -0.05 -0.02 -0.13 0.38 0.25 17 6 0.02 -0.03 -0.04 0.00 -0.01 0.00 -0.01 0.02 0.04 18 1 0.03 -0.01 -0.05 -0.01 -0.05 0.02 -0.13 -0.38 0.25 19 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1201.5353 1204.1282 1208.9026 Red. masses -- 1.4133 1.1526 3.0461 Frc consts -- 1.2021 0.9846 2.6229 IR Inten -- 1.1179 33.9638 233.0692 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.08 0.02 0.00 0.01 0.02 -0.02 0.00 0.00 2 6 0.03 -0.08 0.02 0.00 0.01 -0.02 0.02 0.00 0.00 3 6 0.02 0.01 0.00 0.01 -0.01 -0.01 -0.01 0.05 0.02 4 1 -0.07 0.01 -0.04 0.04 0.08 -0.06 -0.32 -0.33 0.16 5 6 0.02 -0.01 0.00 -0.01 -0.01 0.01 0.01 0.05 -0.02 6 1 -0.07 -0.01 -0.04 -0.04 0.08 0.06 0.32 -0.33 -0.16 7 1 -0.14 -0.09 0.15 0.33 0.01 -0.46 0.19 0.00 -0.31 8 1 -0.14 0.09 0.15 -0.33 0.01 0.46 -0.19 0.00 0.31 9 6 -0.02 -0.04 0.00 -0.02 0.01 -0.01 -0.02 0.01 0.00 10 1 -0.02 -0.08 -0.01 -0.06 0.21 0.06 -0.02 0.13 0.04 11 1 -0.13 0.11 0.13 -0.01 -0.01 0.00 -0.03 0.04 0.01 12 6 -0.02 0.04 0.00 0.02 0.01 0.01 0.02 0.01 0.00 13 1 -0.02 0.08 -0.01 0.06 0.21 -0.06 0.02 0.13 -0.04 14 1 -0.13 -0.11 0.13 0.01 -0.01 0.00 0.03 0.04 -0.01 15 6 0.02 0.05 -0.07 -0.01 -0.02 0.00 0.00 -0.01 0.00 16 1 -0.04 0.56 0.24 0.06 -0.30 -0.15 0.02 -0.15 -0.08 17 6 0.02 -0.05 -0.07 0.01 -0.02 0.00 0.00 -0.01 0.00 18 1 -0.04 -0.56 0.24 -0.06 -0.30 0.15 -0.02 -0.15 0.08 19 6 0.00 0.00 0.00 -0.03 0.03 0.02 0.12 -0.14 -0.10 20 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.04 0.01 21 8 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.25 0.00 22 6 0.00 0.00 0.00 0.03 0.03 -0.02 -0.12 -0.14 0.10 23 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 -0.01 40 41 42 A A A Frequencies -- 1240.4436 1306.5112 1335.6890 Red. masses -- 1.1164 2.8462 1.3214 Frc consts -- 1.0121 2.8625 1.3890 IR Inten -- 2.6920 10.9127 0.0571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.02 0.00 0.00 0.05 0.02 -0.06 2 6 0.00 -0.02 0.01 -0.02 0.00 0.00 -0.05 0.02 0.06 3 6 0.02 0.01 0.00 0.19 0.08 -0.16 -0.01 -0.01 0.01 4 1 -0.03 0.00 -0.02 -0.23 -0.56 0.17 0.03 0.04 -0.01 5 6 0.02 -0.01 0.00 -0.19 0.08 0.16 0.01 -0.01 -0.01 6 1 -0.03 0.00 -0.02 0.23 -0.56 -0.17 -0.03 0.04 0.01 7 1 0.17 -0.01 -0.20 0.05 0.01 -0.02 0.21 0.02 -0.30 8 1 0.17 0.01 -0.20 -0.05 0.01 0.02 -0.21 0.02 0.30 9 6 0.00 0.05 0.00 0.01 0.00 0.00 -0.01 0.04 0.00 10 1 -0.25 0.39 0.14 0.02 -0.01 -0.01 0.15 -0.22 -0.10 11 1 -0.19 0.35 0.16 0.04 -0.03 -0.05 0.11 -0.21 -0.07 12 6 0.00 -0.05 0.00 -0.01 0.00 0.00 0.01 0.04 0.00 13 1 -0.25 -0.39 0.14 -0.02 -0.01 0.01 -0.15 -0.22 0.10 14 1 -0.19 -0.35 0.16 -0.04 -0.03 0.05 -0.11 -0.21 0.07 15 6 0.01 -0.01 -0.02 0.00 -0.01 -0.01 0.01 -0.06 -0.04 16 1 0.02 -0.04 -0.03 -0.01 0.08 0.04 -0.07 0.39 0.22 17 6 0.01 0.01 -0.02 0.00 -0.01 0.01 -0.01 -0.06 0.04 18 1 0.02 0.04 -0.03 0.01 0.08 -0.04 0.07 0.39 -0.22 19 6 0.00 0.00 0.00 -0.08 0.04 0.05 0.01 0.00 0.00 20 8 0.00 0.00 0.00 -0.02 -0.05 0.01 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.08 0.04 -0.05 -0.01 0.00 0.00 23 8 0.00 0.00 0.00 0.02 -0.05 -0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.4356 1391.4603 1403.8526 Red. masses -- 1.1131 8.0490 1.4323 Frc consts -- 1.2697 9.1820 1.6631 IR Inten -- 2.6351 207.5776 10.5687 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.01 0.00 0.01 0.01 0.02 0.04 0.00 2 6 0.01 -0.02 -0.01 0.00 -0.01 0.01 0.02 -0.04 0.00 3 6 0.00 0.00 0.00 0.12 0.02 -0.08 0.00 0.00 0.01 4 1 -0.03 -0.02 0.00 0.23 0.24 -0.18 -0.04 -0.02 0.00 5 6 0.00 0.00 0.00 0.12 -0.02 -0.08 0.00 0.00 0.01 6 1 0.03 -0.02 0.00 0.23 -0.24 -0.18 -0.04 0.02 0.00 7 1 0.02 -0.01 -0.01 0.03 -0.01 -0.02 0.10 -0.04 -0.10 8 1 -0.02 -0.01 0.01 0.03 0.01 -0.02 0.10 0.04 -0.10 9 6 0.03 0.05 -0.02 -0.02 0.00 0.01 -0.08 0.08 0.05 10 1 -0.44 -0.24 -0.08 0.15 0.06 0.02 0.48 0.12 0.03 11 1 -0.07 -0.25 0.41 0.02 0.08 -0.14 0.11 0.17 -0.42 12 6 -0.03 0.05 0.02 -0.02 0.00 0.01 -0.08 -0.08 0.05 13 1 0.44 -0.24 0.08 0.16 -0.06 0.02 0.48 -0.12 0.03 14 1 0.07 -0.25 -0.41 0.02 -0.08 -0.14 0.11 -0.17 -0.42 15 6 0.00 0.01 0.00 0.01 0.00 -0.01 0.01 0.02 -0.02 16 1 0.01 -0.04 -0.03 0.00 0.01 -0.01 0.01 0.04 0.00 17 6 0.00 0.01 0.00 0.01 0.00 -0.01 0.01 -0.02 -0.02 18 1 -0.01 -0.04 0.03 0.00 -0.01 -0.01 0.01 -0.04 0.00 19 6 0.00 0.00 0.00 -0.34 0.22 0.24 0.02 -0.01 -0.01 20 8 0.00 0.00 0.00 0.02 -0.03 -0.01 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.28 0.00 -0.19 -0.01 0.00 0.01 22 6 0.00 0.00 0.00 -0.34 -0.22 0.24 0.02 0.01 -0.01 23 8 0.00 0.00 0.00 0.02 0.03 -0.01 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1408.2528 1441.3940 1480.2048 Red. masses -- 2.1040 2.3165 5.6618 Frc consts -- 2.4585 2.8356 7.3088 IR Inten -- 1.5141 3.1196 98.3291 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 -0.01 0.07 0.08 -0.04 -0.15 0.06 0.07 2 6 0.03 -0.05 -0.01 -0.07 0.08 0.04 -0.15 -0.06 0.07 3 6 0.00 0.00 0.00 0.00 0.00 0.01 0.09 0.37 0.04 4 1 0.02 0.01 0.00 0.00 0.01 -0.01 -0.43 0.07 0.01 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.09 -0.37 0.04 6 1 0.02 -0.01 0.00 0.00 0.01 0.01 -0.43 -0.07 0.01 7 1 0.18 -0.04 -0.16 0.01 0.07 -0.06 0.12 -0.01 0.11 8 1 0.18 0.04 -0.16 -0.01 0.07 0.06 0.12 0.01 0.11 9 6 -0.03 0.21 0.02 0.14 -0.11 -0.11 0.05 0.00 -0.02 10 1 -0.21 -0.37 -0.16 -0.26 0.35 0.10 0.08 -0.10 -0.04 11 1 0.05 -0.34 0.24 -0.17 0.30 0.19 0.13 -0.16 -0.09 12 6 -0.03 -0.21 0.02 -0.14 -0.11 0.11 0.05 0.00 -0.02 13 1 -0.21 0.37 -0.16 0.26 0.35 -0.10 0.08 0.10 -0.04 14 1 0.05 0.34 0.24 0.17 0.30 -0.19 0.13 0.16 -0.09 15 6 0.00 0.01 0.00 0.01 -0.05 -0.04 0.04 -0.14 -0.08 16 1 0.00 0.07 0.03 -0.03 0.24 0.13 0.05 -0.06 -0.01 17 6 0.00 -0.01 0.00 -0.01 -0.05 0.04 0.04 0.14 -0.08 18 1 0.00 -0.07 0.03 0.03 0.24 -0.13 0.05 0.06 -0.01 19 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 -0.03 20 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 21 8 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.03 -0.03 23 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 49 50 51 A A A Frequencies -- 1544.9406 1672.5623 1695.5370 Red. masses -- 4.5378 9.5416 8.4351 Frc consts -- 6.3814 15.7266 14.2875 IR Inten -- 2.8130 13.5602 18.2268 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.01 0.23 0.12 -0.13 -0.17 0.21 -0.13 -0.34 2 6 -0.15 -0.01 0.23 0.12 0.13 -0.17 -0.21 -0.13 0.34 3 6 -0.01 -0.06 0.00 -0.01 0.33 -0.03 -0.02 0.01 0.00 4 1 0.01 -0.01 -0.04 -0.04 0.05 0.21 0.05 -0.01 0.04 5 6 -0.01 0.06 0.00 -0.01 -0.33 -0.03 0.02 0.01 0.00 6 1 0.01 0.01 -0.04 -0.04 -0.05 0.21 -0.05 -0.01 -0.04 7 1 0.19 -0.05 -0.34 0.04 0.10 -0.12 0.11 -0.15 -0.08 8 1 0.19 0.05 -0.34 0.04 -0.10 -0.12 -0.11 -0.15 0.08 9 6 0.06 -0.03 -0.06 -0.03 -0.01 0.01 0.07 -0.01 -0.06 10 1 0.10 -0.13 -0.07 -0.10 0.08 0.03 0.14 -0.05 -0.04 11 1 0.05 -0.09 -0.01 -0.07 0.09 0.06 0.03 -0.01 -0.04 12 6 0.06 0.03 -0.06 -0.03 0.01 0.01 -0.07 -0.01 0.06 13 1 0.10 0.13 -0.07 -0.10 -0.08 0.03 -0.14 -0.05 0.04 14 1 0.05 0.09 -0.01 -0.07 -0.09 0.06 -0.03 -0.01 0.04 15 6 0.05 0.24 -0.11 -0.07 0.43 0.17 -0.14 0.19 0.31 16 1 0.13 -0.15 -0.32 -0.02 0.02 -0.06 -0.04 -0.30 0.00 17 6 0.05 -0.24 -0.11 -0.07 -0.43 0.17 0.14 0.19 -0.31 18 1 0.13 0.15 -0.32 -0.02 -0.02 -0.06 0.04 -0.30 0.00 19 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2099.3621 2175.7967 2985.5420 Red. masses -- 13.1578 12.8776 1.0862 Frc consts -- 34.1672 35.9187 5.7042 IR Inten -- 616.9140 199.6752 0.5082 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.03 0.04 -0.03 -0.06 0.01 0.04 0.00 0.00 0.00 4 1 0.00 -0.02 0.03 -0.02 0.07 0.03 0.00 0.00 0.00 5 6 -0.03 0.04 0.03 -0.06 -0.01 0.04 0.00 0.00 0.00 6 1 0.00 -0.02 -0.03 -0.02 -0.07 0.03 0.00 0.00 0.00 7 1 0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 8 1 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.05 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.39 11 1 0.00 0.00 0.00 0.01 0.00 0.00 0.50 0.19 0.20 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.05 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.39 14 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.50 0.19 -0.20 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.27 -0.49 0.17 0.24 0.53 -0.15 0.00 0.00 0.00 20 8 0.15 0.34 -0.10 -0.14 -0.31 0.09 0.00 0.00 0.00 21 8 0.00 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 22 6 0.27 -0.49 -0.17 0.24 -0.53 -0.15 0.00 0.00 0.00 23 8 -0.15 0.34 0.10 -0.14 0.31 0.09 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3008.0613 3078.3697 3079.2603 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8248 5.8567 5.8770 IR Inten -- 11.2856 6.3388 2.0284 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 6 -0.04 0.00 -0.05 0.02 0.02 -0.03 0.02 0.03 -0.03 10 1 0.00 -0.14 0.36 0.04 -0.19 0.55 0.04 -0.18 0.54 11 1 0.51 0.20 0.21 -0.34 -0.12 -0.17 -0.36 -0.13 -0.18 12 6 -0.04 0.00 -0.05 0.02 -0.02 -0.03 -0.02 0.03 0.03 13 1 0.00 0.14 0.36 0.04 0.19 0.55 -0.04 -0.18 -0.53 14 1 0.51 -0.20 0.21 -0.34 0.12 -0.17 0.36 -0.13 0.17 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3164.4356 3165.4043 3179.5239 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3635 6.3608 6.4201 IR Inten -- 49.7508 10.4943 45.9427 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 -0.01 0.01 0.05 0.01 0.00 0.01 0.00 2 6 0.01 -0.05 0.01 0.01 -0.05 0.01 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 7 1 -0.09 0.68 -0.07 -0.09 0.67 -0.07 0.02 -0.16 0.02 8 1 0.09 0.68 0.07 -0.09 -0.67 -0.07 -0.02 -0.16 -0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.01 0.01 -0.01 -0.01 0.00 0.01 0.02 0.03 -0.04 16 1 -0.07 -0.08 0.12 0.08 0.10 -0.14 -0.31 -0.35 0.51 17 6 -0.01 0.01 0.01 -0.01 0.00 0.01 -0.02 0.03 0.04 18 1 0.07 -0.08 -0.12 0.08 -0.10 -0.14 0.31 -0.35 -0.51 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3189.8917 3220.1936 3227.0050 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5156 6.6019 6.6720 IR Inten -- 73.8798 52.8533 86.2362 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.02 -0.04 -0.04 0.02 -0.04 -0.04 4 1 -0.01 0.02 0.02 -0.28 0.42 0.50 -0.27 0.42 0.50 5 6 0.00 0.00 0.00 -0.02 -0.04 0.04 0.02 0.04 -0.04 6 1 -0.01 -0.02 0.02 0.27 0.42 -0.50 -0.27 -0.42 0.50 7 1 -0.03 0.18 -0.02 0.00 0.02 0.00 0.00 -0.02 0.00 8 1 -0.03 -0.18 -0.02 0.00 0.02 0.00 0.00 0.02 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.30 -0.34 0.50 0.00 0.00 0.00 0.01 0.01 -0.02 17 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.30 0.34 0.50 0.00 0.00 0.00 0.01 -0.01 -0.02 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1434.818222103.484412772.80967 X 0.99984 0.00000 -0.01763 Y 0.00000 1.00000 0.00000 Z 0.01763 0.00000 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06037 0.04118 0.03124 Rotational constants (GHZ): 1.25782 0.85798 0.65087 1 imaginary frequencies ignored. Zero-point vibrational energy 485714.3 (Joules/Mol) 116.08850 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.78 160.71 163.34 239.37 270.53 (Kelvin) 319.00 347.52 489.65 564.40 644.00 708.36 790.81 839.04 864.07 975.27 1004.75 1053.77 1112.67 1151.50 1153.50 1265.54 1288.91 1401.39 1411.10 1414.16 1431.78 1523.26 1525.68 1541.48 1574.06 1581.98 1582.17 1676.85 1684.44 1700.67 1728.74 1732.47 1739.34 1784.72 1879.78 1921.76 2001.96 2002.00 2019.83 2026.16 2073.84 2129.68 2222.82 2406.44 2439.50 3020.51 3130.48 4295.52 4327.92 4429.08 4430.36 4552.91 4554.31 4574.62 4589.54 4633.13 4642.93 Zero-point correction= 0.184999 (Hartree/Particle) Thermal correction to Energy= 0.195188 Thermal correction to Enthalpy= 0.196133 Thermal correction to Gibbs Free Energy= 0.148854 Sum of electronic and zero-point Energies= 0.133494 Sum of electronic and thermal Energies= 0.143683 Sum of electronic and thermal Enthalpies= 0.144628 Sum of electronic and thermal Free Energies= 0.097349 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.483 39.446 99.507 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.505 Vibrational 120.705 33.484 27.564 Vibration 1 0.597 1.972 4.380 Vibration 2 0.607 1.940 3.239 Vibration 3 0.607 1.938 3.208 Vibration 4 0.624 1.884 2.476 Vibration 5 0.633 1.856 2.247 Vibration 6 0.648 1.808 1.945 Vibration 7 0.658 1.777 1.792 Vibration 8 0.720 1.595 1.211 Vibration 9 0.760 1.487 0.991 Vibration 10 0.807 1.366 0.803 Vibration 11 0.848 1.267 0.678 Vibration 12 0.905 1.140 0.545 Vibration 13 0.940 1.068 0.480 Vibration 14 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.340602D-68 -68.467753 -157.652827 Total V=0 0.422285D+17 16.625605 38.281871 Vib (Bot) 0.352174D-82 -82.453243 -189.855608 Vib (Bot) 1 0.330843D+01 0.519622 1.196473 Vib (Bot) 2 0.183297D+01 0.263155 0.605936 Vib (Bot) 3 0.180266D+01 0.255915 0.589265 Vib (Bot) 4 0.121273D+01 0.083765 0.192877 Vib (Bot) 5 0.106516D+01 0.027415 0.063126 Vib (Bot) 6 0.891505D+00 -0.049876 -0.114845 Vib (Bot) 7 0.811233D+00 -0.090854 -0.209200 Vib (Bot) 8 0.545505D+00 -0.263201 -0.606043 Vib (Bot) 9 0.456919D+00 -0.340160 -0.783248 Vib (Bot) 10 0.383865D+00 -0.415821 -0.957464 Vib (Bot) 11 0.336089D+00 -0.473545 -1.090378 Vib (Bot) 12 0.285615D+00 -0.544218 -1.253109 Vib (Bot) 13 0.260474D+00 -0.584235 -1.345251 Vib (Bot) 14 0.248491D+00 -0.604690 -1.392350 Vib (V=0) 0.436632D+03 2.640115 6.079090 Vib (V=0) 1 0.384600D+01 0.585009 1.347033 Vib (V=0) 2 0.239994D+01 0.380200 0.875444 Vib (V=0) 3 0.237072D+01 0.374880 0.863194 Vib (V=0) 4 0.181176D+01 0.258101 0.594300 Vib (V=0) 5 0.167668D+01 0.224449 0.516813 Vib (V=0) 6 0.152214D+01 0.182456 0.420120 Vib (V=0) 7 0.145294D+01 0.162248 0.373591 Vib (V=0) 8 0.123998D+01 0.093416 0.215098 Vib (V=0) 9 0.117733D+01 0.070898 0.163249 Vib (V=0) 10 0.113036D+01 0.053216 0.122535 Vib (V=0) 11 0.110246D+01 0.042362 0.097543 Vib (V=0) 12 0.107583D+01 0.031742 0.073089 Vib (V=0) 13 0.106378D+01 0.026851 0.061828 Vib (V=0) 14 0.105834D+01 0.024627 0.056705 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103556D+07 6.015175 13.850451 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050113 -0.000006420 0.000062841 2 6 0.000049695 0.000006582 0.000062483 3 6 -0.000048685 0.000044580 -0.000045638 4 1 0.000000439 -0.000000024 0.000001253 5 6 -0.000048830 -0.000045121 -0.000044778 6 1 0.000000830 0.000000776 0.000000367 7 1 -0.000005995 -0.000005554 -0.000007624 8 1 -0.000005978 0.000005552 -0.000007434 9 6 -0.000016722 -0.000000933 -0.000002757 10 1 0.000000512 0.000000125 0.000000198 11 1 -0.000001262 -0.000000749 0.000002578 12 6 -0.000016450 0.000001154 -0.000003250 13 1 0.000000734 0.000000265 0.000001501 14 1 -0.000001552 0.000000104 0.000002387 15 6 0.000011824 -0.000039744 -0.000014406 16 1 -0.000004906 0.000000051 -0.000000535 17 6 0.000012088 0.000039617 -0.000013919 18 1 -0.000005205 -0.000000195 -0.000000632 19 6 0.000016609 0.000009266 0.000004667 20 8 -0.000001916 -0.000001607 -0.000000066 21 8 -0.000000201 -0.000000037 -0.000002395 22 6 0.000016781 -0.000009346 0.000005472 23 8 -0.000001923 0.000001653 -0.000000313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062841 RMS 0.000021303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024285 RMS 0.000003842 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 --- -0.02692 0.00033 0.00116 0.00256 0.00305 Eigenvalues --- 0.00357 0.00483 0.00493 0.00666 0.00694 Eigenvalues --- 0.00759 0.00928 0.00936 0.00997 0.01090 Eigenvalues --- 0.01142 0.01377 0.01436 0.01498 0.01555 Eigenvalues --- 0.01570 0.02010 0.02031 0.02227 0.02310 Eigenvalues --- 0.03067 0.03096 0.03322 0.03601 0.03717 Eigenvalues --- 0.04402 0.04526 0.05468 0.05640 0.06345 Eigenvalues --- 0.06399 0.07424 0.07919 0.08094 0.11603 Eigenvalues --- 0.14608 0.16649 0.17250 0.21926 0.21927 Eigenvalues --- 0.24440 0.25408 0.25536 0.26950 0.27466 Eigenvalues --- 0.28827 0.32037 0.32680 0.33428 0.33639 Eigenvalues --- 0.34827 0.35222 0.37822 0.38231 0.45953 Eigenvalues --- 0.62060 1.16470 1.17526 Eigenvectors required to have negative eigenvalues: R1 R7 R15 R22 R6 1 0.31120 0.31120 0.20657 0.20657 0.17510 R12 R2 R8 D15 D39 1 0.17509 0.13916 0.13916 -0.12103 0.12103 Angle between quadratic step and forces= 102.13 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010914 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.08679 0.00002 0.00000 -0.00047 -0.00047 4.08632 R2 4.53367 0.00001 0.00000 0.00033 0.00033 4.53400 R3 2.08318 -0.00001 0.00000 -0.00001 -0.00001 2.08317 R4 2.81671 -0.00001 0.00000 -0.00001 -0.00001 2.81670 R5 2.63238 -0.00002 0.00000 0.00011 0.00011 2.63249 R6 5.35063 0.00000 0.00000 -0.00081 -0.00081 5.34982 R7 4.08681 0.00002 0.00000 -0.00049 -0.00049 4.08632 R8 4.53368 0.00001 0.00000 0.00032 0.00032 4.53400 R9 2.08318 -0.00001 0.00000 -0.00001 -0.00001 2.08317 R10 2.81671 -0.00001 0.00000 -0.00001 -0.00001 2.81670 R11 2.63238 -0.00002 0.00000 0.00011 0.00011 2.63249 R12 5.35064 0.00000 0.00000 -0.00082 -0.00082 5.34982 R13 2.06533 0.00000 0.00000 0.00001 0.00001 2.06534 R14 2.66155 -0.00002 0.00000 0.00010 0.00010 2.66166 R15 4.83992 0.00001 0.00000 -0.00067 -0.00067 4.83925 R16 5.15520 0.00000 0.00000 -0.00036 -0.00036 5.15485 R17 5.14269 0.00000 0.00000 -0.00021 -0.00021 5.14247 R18 5.11423 0.00000 0.00000 0.00014 0.00014 5.11437 R19 2.81426 -0.00001 0.00000 -0.00003 -0.00003 2.81424 R20 5.03719 0.00000 0.00000 0.00037 0.00037 5.03756 R21 2.06533 0.00000 0.00000 0.00001 0.00001 2.06534 R22 4.83994 0.00001 0.00000 -0.00069 -0.00069 4.83925 R23 5.15521 0.00000 0.00000 -0.00036 -0.00036 5.15485 R24 5.14269 0.00000 0.00000 -0.00022 -0.00022 5.14247 R25 5.11425 0.00000 0.00000 0.00013 0.00013 5.11437 R26 2.81426 -0.00001 0.00000 -0.00003 -0.00003 2.81424 R27 5.03718 0.00000 0.00000 0.00038 0.00038 5.03756 R28 2.12109 0.00000 0.00000 -0.00001 -0.00001 2.12108 R29 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R30 2.87799 -0.00001 0.00000 0.00000 0.00000 2.87799 R31 2.12109 0.00000 0.00000 -0.00001 -0.00001 2.12108 R32 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R33 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R34 2.64048 0.00002 0.00000 -0.00008 -0.00008 2.64040 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0.00000 -0.00012 -0.00012 -0.31470 D154 0.00565 0.00000 0.00000 0.00001 0.00001 0.00566 D155 -3.12577 0.00000 0.00000 -0.00001 -0.00001 -3.12578 D156 2.68763 0.00000 0.00000 -0.00028 -0.00028 2.68735 D157 -0.44379 0.00000 0.00000 -0.00030 -0.00030 -0.44409 D158 -2.35436 0.00000 0.00000 0.00000 0.00000 -2.35436 D159 0.79741 0.00000 0.00000 -0.00001 -0.00001 0.79739 D160 -1.88414 0.00000 0.00000 0.00013 0.00013 -1.88401 D161 1.26762 0.00000 0.00000 0.00012 0.00012 1.26774 D162 -2.42479 0.00000 0.00000 0.00023 0.00023 -2.42456 D163 0.72698 0.00000 0.00000 0.00022 0.00022 0.72719 D164 -1.51786 -0.00001 0.00000 0.00008 0.00008 -1.51778 D165 1.63391 0.00000 0.00000 0.00006 0.00006 1.63397 D166 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D167 0.82539 0.00000 0.00000 -0.00006 -0.00006 0.82533 D168 1.15479 0.00000 0.00000 -0.00001 -0.00001 1.15478 D169 2.16124 0.00000 0.00000 0.00000 0.00000 2.16125 D170 -2.09106 0.00000 0.00000 0.00003 0.00003 -2.09103 D171 -0.82539 0.00000 0.00000 0.00006 0.00006 -0.82533 D172 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D173 0.32940 0.00000 0.00000 0.00005 0.00005 0.32945 D174 1.33585 0.00000 0.00000 0.00006 0.00006 1.33591 D175 -2.91645 0.00000 0.00000 0.00008 0.00008 -2.91636 D176 -1.15479 0.00000 0.00000 0.00001 0.00001 -1.15478 D177 -0.32940 0.00000 0.00000 -0.00004 -0.00004 -0.32945 D178 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D179 1.00645 0.00000 0.00000 0.00002 0.00002 1.00647 D180 3.03733 0.00000 0.00000 0.00004 0.00004 3.03737 D181 -2.16124 0.00000 0.00000 0.00000 0.00000 -2.16125 D182 -1.33586 0.00000 0.00000 -0.00006 -0.00006 -1.33591 D183 -1.00646 0.00000 0.00000 -0.00001 -0.00001 -1.00647 D184 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D185 2.03088 0.00000 0.00000 0.00002 0.00002 2.03091 D186 2.09106 0.00000 0.00000 -0.00003 -0.00003 2.09103 D187 2.91645 0.00000 0.00000 -0.00008 -0.00008 2.91637 D188 -3.03734 0.00000 0.00000 -0.00004 -0.00004 -3.03737 D189 -2.03088 0.00000 0.00000 -0.00002 -0.00002 -2.03091 D190 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D191 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D192 0.81010 0.00000 0.00000 -0.00024 -0.00024 0.80986 D193 2.97281 0.00000 0.00000 -0.00008 -0.00008 2.97273 D194 -0.81010 0.00000 0.00000 0.00024 0.00024 -0.80986 D195 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D196 2.16271 0.00000 0.00000 0.00017 0.00017 2.16288 D197 -2.97280 0.00000 0.00000 0.00007 0.00007 -2.97273 D198 -2.16270 0.00000 0.00000 -0.00017 -0.00017 -2.16288 D199 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D200 0.92889 0.00000 0.00000 0.00011 0.00011 0.92900 D201 0.00919 0.00000 0.00000 0.00002 0.00002 0.00921 D202 -3.12435 0.00000 0.00000 0.00000 0.00000 -3.12435 D203 -0.92890 0.00000 0.00000 -0.00011 -0.00011 -0.92900 D204 -0.00919 0.00000 0.00000 -0.00001 -0.00001 -0.00921 D205 3.12435 0.00000 0.00000 0.00000 0.00000 3.12435 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000587 0.001800 YES RMS Displacement 0.000109 0.001200 YES Predicted change in Energy= 2.396101D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.1626 -DE/DX = 0.0 ! ! R2 R(1,4) 2.3991 -DE/DX = 0.0 ! ! R3 R(1,8) 1.1024 -DE/DX = 0.0 ! ! R4 R(1,12) 1.4905 -DE/DX = 0.0 ! ! R5 R(1,15) 1.393 -DE/DX = 0.0 ! ! R6 R(1,19) 2.8314 -DE/DX = 0.0 ! ! R7 R(2,5) 2.1626 -DE/DX = 0.0 ! ! R8 R(2,6) 2.3991 -DE/DX = 0.0 ! ! R9 R(2,7) 1.1024 -DE/DX = 0.0 ! ! R10 R(2,9) 1.4905 -DE/DX = 0.0 ! ! R11 R(2,17) 1.393 -DE/DX = 0.0 ! ! R12 R(2,22) 2.8314 -DE/DX = 0.0 ! ! R13 R(3,4) 1.0929 -DE/DX = 0.0 ! ! R14 R(3,5) 1.4084 -DE/DX = 0.0 ! ! R15 R(3,8) 2.5612 -DE/DX = 0.0 ! ! R16 R(3,12) 2.728 -DE/DX = 0.0 ! ! R17 R(3,13) 2.7214 -DE/DX = 0.0 ! ! R18 R(3,15) 2.7063 -DE/DX = 0.0 ! ! R19 R(3,19) 1.4892 -DE/DX = 0.0 ! ! R20 R(4,12) 2.6656 -DE/DX = 0.0 ! ! R21 R(5,6) 1.0929 -DE/DX = 0.0 ! ! R22 R(5,7) 2.5612 -DE/DX = 0.0 ! ! R23 R(5,9) 2.728 -DE/DX = 0.0 ! ! R24 R(5,10) 2.7214 -DE/DX = 0.0 ! ! R25 R(5,17) 2.7063 -DE/DX = 0.0 ! ! R26 R(5,22) 1.4892 -DE/DX = 0.0 ! ! R27 R(6,9) 2.6656 -DE/DX = 0.0 ! ! R28 R(9,10) 1.1224 -DE/DX = 0.0 ! ! R29 R(9,11) 1.1261 -DE/DX = 0.0 ! ! R30 R(9,12) 1.523 -DE/DX = 0.0 ! ! R31 R(12,13) 1.1224 -DE/DX = 0.0 ! ! R32 R(12,14) 1.1261 -DE/DX = 0.0 ! ! R33 R(15,16) 1.1006 -DE/DX = 0.0 ! ! R34 R(15,17) 1.3973 -DE/DX = 0.0 ! ! R35 R(17,18) 1.1006 -DE/DX = 0.0 ! ! R36 R(19,20) 1.2206 -DE/DX = 0.0 ! ! R37 R(19,21) 1.409 -DE/DX = 0.0 ! ! R38 R(21,22) 1.409 -DE/DX = 0.0 ! ! R39 R(22,23) 1.2206 -DE/DX = 0.0 ! ! A1 A(4,1,8) 81.6103 -DE/DX = 0.0 ! ! A2 A(4,1,15) 123.7 -DE/DX = 0.0 ! ! A3 A(4,1,19) 50.138 -DE/DX = 0.0 ! ! A4 A(8,1,12) 116.2557 -DE/DX = 0.0 ! ! A5 A(8,1,15) 119.9728 -DE/DX = 0.0 ! ! A6 A(8,1,19) 85.6695 -DE/DX = 0.0 ! ! A7 A(12,1,15) 119.9256 -DE/DX = 0.0 ! ! A8 A(12,1,19) 125.8874 -DE/DX = 0.0 ! ! A9 A(15,1,19) 78.3608 -DE/DX = 0.0 ! ! A10 A(6,2,7) 81.6107 -DE/DX = 0.0 ! ! A11 A(6,2,17) 123.6999 -DE/DX = 0.0 ! ! A12 A(6,2,22) 50.1378 -DE/DX = 0.0 ! ! A13 A(7,2,9) 116.2558 -DE/DX = 0.0 ! ! A14 A(7,2,17) 119.9727 -DE/DX = 0.0 ! ! A15 A(7,2,22) 85.6694 -DE/DX = 0.0 ! ! A16 A(9,2,17) 119.9257 -DE/DX = 0.0 ! ! A17 A(9,2,22) 125.887 -DE/DX = 0.0 ! ! A18 A(17,2,22) 78.361 -DE/DX = 0.0 ! ! A19 A(1,3,5) 107.5771 -DE/DX = 0.0 ! ! A20 A(1,3,13) 50.7181 -DE/DX = 0.0 ! ! A21 A(4,3,5) 126.154 -DE/DX = 0.0 ! ! A22 A(4,3,8) 73.8745 -DE/DX = 0.0 ! ! A23 A(4,3,13) 52.5173 -DE/DX = 0.0 ! ! A24 A(4,3,15) 119.1996 -DE/DX = 0.0 ! ! A25 A(4,3,19) 120.5105 -DE/DX = 0.0 ! ! A26 A(5,3,8) 132.7991 -DE/DX = 0.0 ! ! A27 A(5,3,12) 91.2028 -DE/DX = 0.0 ! ! A28 A(5,3,13) 99.307 -DE/DX = 0.0 ! ! A29 A(5,3,15) 89.8821 -DE/DX = 0.0 ! ! A30 A(5,3,19) 106.9995 -DE/DX = 0.0 ! ! A31 A(8,3,12) 49.3071 -DE/DX = 0.0 ! ! A32 A(8,3,13) 56.2976 -DE/DX = 0.0 ! ! A33 A(8,3,15) 48.4552 -DE/DX = 0.0 ! ! A34 A(8,3,19) 89.8752 -DE/DX = 0.0 ! ! A35 A(12,3,15) 54.7001 -DE/DX = 0.0 ! ! A36 A(12,3,19) 132.8574 -DE/DX = 0.0 ! ! A37 A(13,3,15) 77.3429 -DE/DX = 0.0 ! ! A38 A(13,3,19) 146.0775 -DE/DX = 0.0 ! ! A39 A(15,3,19) 81.6103 -DE/DX = 0.0 ! ! A40 A(2,5,3) 107.5769 -DE/DX = 0.0 ! ! A41 A(2,5,10) 50.718 -DE/DX = 0.0 ! ! A42 A(3,5,6) 126.1541 -DE/DX = 0.0 ! ! A43 A(3,5,7) 132.7987 -DE/DX = 0.0 ! ! A44 A(3,5,9) 91.2029 -DE/DX = 0.0 ! ! A45 A(3,5,10) 99.3074 -DE/DX = 0.0 ! ! A46 A(3,5,17) 89.8818 -DE/DX = 0.0 ! ! A47 A(3,5,22) 106.9996 -DE/DX = 0.0 ! ! A48 A(6,5,7) 73.8746 -DE/DX = 0.0 ! ! A49 A(6,5,10) 52.5168 -DE/DX = 0.0 ! ! A50 A(6,5,17) 119.1994 -DE/DX = 0.0 ! ! A51 A(6,5,22) 120.5106 -DE/DX = 0.0 ! ! A52 A(7,5,9) 49.307 -DE/DX = 0.0 ! ! A53 A(7,5,10) 56.2975 -DE/DX = 0.0 ! ! A54 A(7,5,17) 48.455 -DE/DX = 0.0 ! ! A55 A(7,5,22) 89.8749 -DE/DX = 0.0 ! ! A56 A(9,5,17) 54.6999 -DE/DX = 0.0 ! ! A57 A(9,5,22) 132.8573 -DE/DX = 0.0 ! ! A58 A(10,5,17) 77.3427 -DE/DX = 0.0 ! ! A59 A(10,5,22) 146.0771 -DE/DX = 0.0 ! ! A60 A(17,5,22) 81.6104 -DE/DX = 0.0 ! ! A61 A(2,9,10) 110.082 -DE/DX = 0.0 ! ! A62 A(2,9,11) 107.4558 -DE/DX = 0.0 ! ! A63 A(2,9,12) 113.5617 -DE/DX = 0.0 ! ! A64 A(5,9,11) 158.1061 -DE/DX = 0.0 ! ! A65 A(5,9,12) 88.797 -DE/DX = 0.0 ! ! A66 A(6,9,10) 55.5559 -DE/DX = 0.0 ! ! A67 A(6,9,11) 147.6481 -DE/DX = 0.0 ! ! A68 A(6,9,12) 102.7328 -DE/DX = 0.0 ! ! A69 A(10,9,11) 106.4376 -DE/DX = 0.0 ! ! A70 A(10,9,12) 109.9438 -DE/DX = 0.0 ! ! A71 A(11,9,12) 109.0791 -DE/DX = 0.0 ! ! A72 A(1,12,9) 113.5617 -DE/DX = 0.0 ! ! A73 A(1,12,13) 110.0819 -DE/DX = 0.0 ! ! A74 A(1,12,14) 107.456 -DE/DX = 0.0 ! ! A75 A(3,12,9) 88.7973 -DE/DX = 0.0 ! ! A76 A(3,12,14) 158.1061 -DE/DX = 0.0 ! ! A77 A(4,12,9) 102.7333 -DE/DX = 0.0 ! ! A78 A(4,12,13) 55.556 -DE/DX = 0.0 ! ! A79 A(4,12,14) 147.648 -DE/DX = 0.0 ! ! A80 A(9,12,13) 109.9438 -DE/DX = 0.0 ! ! A81 A(9,12,14) 109.0788 -DE/DX = 0.0 ! ! A82 A(13,12,14) 106.4379 -DE/DX = 0.0 ! ! A83 A(1,15,16) 120.7321 -DE/DX = 0.0 ! ! A84 A(1,15,17) 118.2189 -DE/DX = 0.0 ! ! A85 A(3,15,16) 118.7218 -DE/DX = 0.0 ! ! A86 A(3,15,17) 90.1182 -DE/DX = 0.0 ! ! A87 A(16,15,17) 120.3258 -DE/DX = 0.0 ! ! A88 A(2,17,15) 118.2189 -DE/DX = 0.0 ! ! A89 A(2,17,18) 120.7321 -DE/DX = 0.0 ! ! A90 A(5,17,15) 90.1179 -DE/DX = 0.0 ! ! A91 A(5,17,18) 118.7223 -DE/DX = 0.0 ! ! A92 A(15,17,18) 120.3258 -DE/DX = 0.0 ! ! A93 A(1,19,20) 105.7702 -DE/DX = 0.0 ! ! A94 A(1,19,21) 118.5226 -DE/DX = 0.0 ! ! A95 A(3,19,20) 134.7617 -DE/DX = 0.0 ! ! A96 A(3,19,21) 109.0169 -DE/DX = 0.0 ! ! A97 A(20,19,21) 116.2192 -DE/DX = 0.0 ! ! A98 A(19,21,22) 107.9643 -DE/DX = 0.0 ! ! A99 A(2,22,21) 118.5223 -DE/DX = 0.0 ! ! A100 A(2,22,23) 105.7702 -DE/DX = 0.0 ! ! A101 A(5,22,21) 109.0169 -DE/DX = 0.0 ! ! A102 A(5,22,23) 134.7618 -DE/DX = 0.0 ! ! A103 A(21,22,23) 116.2191 -DE/DX = 0.0 ! ! D1 D(8,1,12,9) 169.8786 -DE/DX = 0.0 ! ! D2 D(8,1,12,13) 46.1237 -DE/DX = 0.0 ! ! D3 D(8,1,12,14) -69.3947 -DE/DX = 0.0 ! ! D4 D(15,1,12,9) -32.1962 -DE/DX = 0.0 ! ! D5 D(15,1,12,13) -155.9512 -DE/DX = 0.0 ! ! D6 D(15,1,12,14) 88.5305 -DE/DX = 0.0 ! ! D7 D(19,1,12,9) 65.2248 -DE/DX = 0.0 ! ! D8 D(19,1,12,13) -58.5302 -DE/DX = 0.0 ! ! D9 D(19,1,12,14) -174.0485 -DE/DX = 0.0 ! ! D10 D(4,1,15,16) 101.5479 -DE/DX = 0.0 ! ! D11 D(4,1,15,17) -68.7402 -DE/DX = 0.0 ! ! D12 D(8,1,15,16) 1.0517 -DE/DX = 0.0 ! ! D13 D(8,1,15,17) -169.2363 -DE/DX = 0.0 ! ! D14 D(12,1,15,16) -156.0511 -DE/DX = 0.0 ! ! D15 D(12,1,15,17) 33.6608 -DE/DX = 0.0 ! ! D16 D(19,1,15,16) 79.0588 -DE/DX = 0.0 ! ! D17 D(19,1,15,17) -91.2292 -DE/DX = 0.0 ! ! D18 D(4,1,19,20) 105.8479 -DE/DX = 0.0 ! ! D19 D(4,1,19,21) -121.6215 -DE/DX = 0.0 ! ! D20 D(8,1,19,20) 23.1671 -DE/DX = 0.0 ! ! D21 D(8,1,19,21) 155.6977 -DE/DX = 0.0 ! ! D22 D(12,1,19,20) 142.6921 -DE/DX = 0.0 ! ! D23 D(12,1,19,21) -84.7773 -DE/DX = 0.0 ! ! D24 D(15,1,19,20) -98.645 -DE/DX = 0.0 ! ! D25 D(15,1,19,21) 33.8856 -DE/DX = 0.0 ! ! D26 D(7,2,9,10) -46.1235 -DE/DX = 0.0 ! ! D27 D(7,2,9,11) 69.3945 -DE/DX = 0.0 ! ! D28 D(7,2,9,12) -169.8785 -DE/DX = 0.0 ! ! D29 D(17,2,9,10) 155.9511 -DE/DX = 0.0 ! ! D30 D(17,2,9,11) -88.5309 -DE/DX = 0.0 ! ! D31 D(17,2,9,12) 32.1961 -DE/DX = 0.0 ! ! D32 D(22,2,9,10) 58.53 -DE/DX = 0.0 ! ! D33 D(22,2,9,11) 174.048 -DE/DX = 0.0 ! ! D34 D(22,2,9,12) -65.225 -DE/DX = 0.0 ! ! D35 D(6,2,17,15) 68.7395 -DE/DX = 0.0 ! ! D36 D(6,2,17,18) -101.549 -DE/DX = 0.0 ! ! D37 D(7,2,17,15) 169.236 -DE/DX = 0.0 ! ! D38 D(7,2,17,18) -1.0524 -DE/DX = 0.0 ! ! D39 D(9,2,17,15) -33.6608 -DE/DX = 0.0 ! ! D40 D(9,2,17,18) 156.0508 -DE/DX = 0.0 ! ! D41 D(22,2,17,15) 91.229 -DE/DX = 0.0 ! ! D42 D(22,2,17,18) -79.0595 -DE/DX = 0.0 ! ! D43 D(6,2,22,21) 121.6218 -DE/DX = 0.0 ! ! D44 D(6,2,22,23) -105.848 -DE/DX = 0.0 ! ! D45 D(7,2,22,21) -155.6968 -DE/DX = 0.0 ! ! D46 D(7,2,22,23) -23.1666 -DE/DX = 0.0 ! ! D47 D(9,2,22,21) 84.7783 -DE/DX = 0.0 ! ! D48 D(9,2,22,23) -142.6915 -DE/DX = 0.0 ! ! D49 D(17,2,22,21) -33.8847 -DE/DX = 0.0 ! ! D50 D(17,2,22,23) 98.6455 -DE/DX = 0.0 ! ! D51 D(12,3,4,1) 30.4965 -DE/DX = 0.0 ! ! D52 D(1,3,5,2) -0.0003 -DE/DX = 0.0 ! ! D53 D(1,3,5,6) 101.5158 -DE/DX = 0.0 ! ! D54 D(1,3,5,7) -0.4758 -DE/DX = 0.0 ! ! D55 D(1,3,5,9) 29.1407 -DE/DX = 0.0 ! ! D56 D(1,3,5,10) 51.604 -DE/DX = 0.0 ! ! D57 D(1,3,5,17) -25.5471 -DE/DX = 0.0 ! ! D58 D(1,3,5,22) -106.7347 -DE/DX = 0.0 ! ! D59 D(4,3,5,2) -101.5168 -DE/DX = 0.0 ! ! D60 D(4,3,5,6) -0.0007 -DE/DX = 0.0 ! ! D61 D(4,3,5,7) -101.9923 -DE/DX = 0.0 ! ! D62 D(4,3,5,9) -72.3757 -DE/DX = 0.0 ! ! D63 D(4,3,5,10) -49.9125 -DE/DX = 0.0 ! ! D64 D(4,3,5,17) -127.0636 -DE/DX = 0.0 ! ! D65 D(4,3,5,22) 151.7488 -DE/DX = 0.0 ! ! D66 D(8,3,5,2) 0.4748 -DE/DX = 0.0 ! ! D67 D(8,3,5,6) 101.9909 -DE/DX = 0.0 ! ! D68 D(8,3,5,7) -0.0007 -DE/DX = 0.0 ! ! D69 D(8,3,5,9) 29.6159 -DE/DX = 0.0 ! ! D70 D(8,3,5,10) 52.0791 -DE/DX = 0.0 ! ! D71 D(8,3,5,17) -25.072 -DE/DX = 0.0 ! ! D72 D(8,3,5,22) -106.2596 -DE/DX = 0.0 ! ! D73 D(12,3,5,2) -29.1412 -DE/DX = 0.0 ! ! D74 D(12,3,5,6) 72.3749 -DE/DX = 0.0 ! ! D75 D(12,3,5,7) -29.6167 -DE/DX = 0.0 ! ! D76 D(12,3,5,9) -0.0002 -DE/DX = 0.0 ! ! D77 D(12,3,5,10) 22.463 -DE/DX = 0.0 ! ! D78 D(12,3,5,17) -54.6881 -DE/DX = 0.0 ! ! D79 D(12,3,5,22) -135.8756 -DE/DX = 0.0 ! ! D80 D(13,3,5,2) -51.6046 -DE/DX = 0.0 ! ! D81 D(13,3,5,6) 49.9115 -DE/DX = 0.0 ! ! D82 D(13,3,5,7) -52.0801 -DE/DX = 0.0 ! ! D83 D(13,3,5,9) -22.4635 -DE/DX = 0.0 ! ! D84 D(13,3,5,10) -0.0003 -DE/DX = 0.0 ! ! D85 D(13,3,5,17) -77.1514 -DE/DX = 0.0 ! ! D86 D(13,3,5,22) -158.339 -DE/DX = 0.0 ! ! D87 D(15,3,5,2) 25.5468 -DE/DX = 0.0 ! ! D88 D(15,3,5,6) 127.0629 -DE/DX = 0.0 ! ! D89 D(15,3,5,7) 25.0713 -DE/DX = 0.0 ! ! D90 D(15,3,5,9) 54.6878 -DE/DX = 0.0 ! ! D91 D(15,3,5,10) 77.151 -DE/DX = 0.0 ! ! D92 D(15,3,5,17) 0.0 -DE/DX = 0.0 ! ! D93 D(15,3,5,22) -81.1876 -DE/DX = 0.0 ! ! D94 D(19,3,5,2) 106.7343 -DE/DX = 0.0 ! ! D95 D(19,3,5,6) -151.7496 -DE/DX = 0.0 ! ! D96 D(19,3,5,7) 106.2588 -DE/DX = 0.0 ! ! D97 D(19,3,5,9) 135.8753 -DE/DX = 0.0 ! ! D98 D(19,3,5,10) 158.3385 -DE/DX = 0.0 ! ! D99 D(19,3,5,17) 81.1874 -DE/DX = 0.0 ! ! D100 D(19,3,5,22) -0.0001 -DE/DX = 0.0 ! ! D101 D(5,3,12,9) 0.0003 -DE/DX = 0.0 ! ! D102 D(5,3,12,14) 145.5415 -DE/DX = 0.0 ! ! D103 D(8,3,12,9) -151.4296 -DE/DX = 0.0 ! ! D104 D(8,3,12,14) -5.8884 -DE/DX = 0.0 ! ! D105 D(15,3,12,9) -89.0034 -DE/DX = 0.0 ! ! D106 D(15,3,12,14) 56.5378 -DE/DX = 0.0 ! ! D107 D(19,3,12,9) -114.7334 -DE/DX = 0.0 ! ! D108 D(19,3,12,14) 30.8078 -DE/DX = 0.0 ! ! D109 D(4,3,15,16) -102.3379 -DE/DX = 0.0 ! ! D110 D(4,3,15,17) 132.4303 -DE/DX = 0.0 ! ! D111 D(5,3,15,16) 125.2319 -DE/DX = 0.0 ! ! D112 D(5,3,15,17) 0.0001 -DE/DX = 0.0 ! ! D113 D(8,3,15,16) -79.3148 -DE/DX = 0.0 ! ! D114 D(8,3,15,17) 155.4533 -DE/DX = 0.0 ! ! D115 D(12,3,15,16) -143.2108 -DE/DX = 0.0 ! ! D116 D(12,3,15,17) 91.5574 -DE/DX = 0.0 ! ! D117 D(13,3,15,16) -135.2002 -DE/DX = 0.0 ! ! D118 D(13,3,15,17) 99.5679 -DE/DX = 0.0 ! ! D119 D(19,3,15,16) 18.0246 -DE/DX = 0.0 ! ! D120 D(19,3,15,17) -107.2072 -DE/DX = 0.0 ! ! D121 D(4,3,19,20) 25.4277 -DE/DX = 0.0 ! ! D122 D(4,3,19,21) -153.9892 -DE/DX = 0.0 ! ! D123 D(5,3,19,20) 179.0931 -DE/DX = 0.0 ! ! D124 D(5,3,19,21) -0.3237 -DE/DX = 0.0 ! ! D125 D(8,3,19,20) -45.6876 -DE/DX = 0.0 ! ! D126 D(8,3,19,21) 134.8955 -DE/DX = 0.0 ! ! D127 D(12,3,19,20) -72.6297 -DE/DX = 0.0 ! ! D128 D(12,3,19,21) 107.9534 -DE/DX = 0.0 ! ! D129 D(13,3,19,20) -41.653 -DE/DX = 0.0 ! ! D130 D(13,3,19,21) 138.9302 -DE/DX = 0.0 ! ! D131 D(15,3,19,20) -93.6159 -DE/DX = 0.0 ! ! D132 D(15,3,19,21) 86.9673 -DE/DX = 0.0 ! ! D133 D(9,5,6,2) -30.4963 -DE/DX = 0.0 ! ! D134 D(3,5,9,11) -145.5415 -DE/DX = 0.0 ! ! D135 D(3,5,9,12) 0.0003 -DE/DX = 0.0 ! ! D136 D(7,5,9,11) 5.8877 -DE/DX = 0.0 ! ! D137 D(7,5,9,12) 151.4296 -DE/DX = 0.0 ! ! D138 D(17,5,9,11) -56.5382 -DE/DX = 0.0 ! ! D139 D(17,5,9,12) 89.0036 -DE/DX = 0.0 ! ! D140 D(22,5,9,11) -30.8076 -DE/DX = 0.0 ! ! D141 D(22,5,9,12) 114.7342 -DE/DX = 0.0 ! ! D142 D(3,5,17,15) 0.0001 -DE/DX = 0.0 ! ! D143 D(3,5,17,18) -125.2318 -DE/DX = 0.0 ! ! D144 D(6,5,17,15) -132.4298 -DE/DX = 0.0 ! ! D145 D(6,5,17,18) 102.3383 -DE/DX = 0.0 ! ! D146 D(7,5,17,15) -155.4535 -DE/DX = 0.0 ! ! D147 D(7,5,17,18) 79.3145 -DE/DX = 0.0 ! ! D148 D(9,5,17,15) -91.5576 -DE/DX = 0.0 ! ! D149 D(9,5,17,18) 143.2105 -DE/DX = 0.0 ! ! D150 D(10,5,17,15) -99.5682 -DE/DX = 0.0 ! ! D151 D(10,5,17,18) 135.1999 -DE/DX = 0.0 ! ! D152 D(22,5,17,15) 107.2075 -DE/DX = 0.0 ! ! D153 D(22,5,17,18) -18.0244 -DE/DX = 0.0 ! ! D154 D(3,5,22,21) 0.3239 -DE/DX = 0.0 ! ! D155 D(3,5,22,23) -179.0932 -DE/DX = 0.0 ! ! D156 D(6,5,22,21) 153.9899 -DE/DX = 0.0 ! ! D157 D(6,5,22,23) -25.4273 -DE/DX = 0.0 ! ! D158 D(7,5,22,21) -134.8949 -DE/DX = 0.0 ! ! D159 D(7,5,22,23) 45.688 -DE/DX = 0.0 ! ! D160 D(9,5,22,21) -107.9534 -DE/DX = 0.0 ! ! D161 D(9,5,22,23) 72.6294 -DE/DX = 0.0 ! ! D162 D(10,5,22,21) -138.9301 -DE/DX = 0.0 ! ! D163 D(10,5,22,23) 41.6527 -DE/DX = 0.0 ! ! D164 D(17,5,22,21) -86.9667 -DE/DX = 0.0 ! ! D165 D(17,5,22,23) 93.6161 -DE/DX = 0.0 ! ! D166 D(2,9,12,1) 0.0001 -DE/DX = 0.0 ! ! D167 D(2,9,12,3) 47.2913 -DE/DX = 0.0 ! ! D168 D(2,9,12,4) 66.1646 -DE/DX = 0.0 ! ! D169 D(2,9,12,13) 123.8302 -DE/DX = 0.0 ! ! D170 D(2,9,12,14) -119.8088 -DE/DX = 0.0 ! ! D171 D(5,9,12,1) -47.2914 -DE/DX = 0.0 ! ! D172 D(5,9,12,3) -0.0002 -DE/DX = 0.0 ! ! D173 D(5,9,12,4) 18.8731 -DE/DX = 0.0 ! ! D174 D(5,9,12,13) 76.5387 -DE/DX = 0.0 ! ! D175 D(5,9,12,14) -167.1002 -DE/DX = 0.0 ! ! D176 D(6,9,12,1) -66.1648 -DE/DX = 0.0 ! ! D177 D(6,9,12,3) -18.8735 -DE/DX = 0.0 ! ! D178 D(6,9,12,4) -0.0002 -DE/DX = 0.0 ! ! D179 D(6,9,12,13) 57.6654 -DE/DX = 0.0 ! ! D180 D(6,9,12,14) 174.0264 -DE/DX = 0.0 ! ! D181 D(10,9,12,1) -123.8302 -DE/DX = 0.0 ! ! D182 D(10,9,12,3) -76.5389 -DE/DX = 0.0 ! ! D183 D(10,9,12,4) -57.6656 -DE/DX = 0.0 ! ! D184 D(10,9,12,13) 0.0 -DE/DX = 0.0 ! ! D185 D(10,9,12,14) 116.361 -DE/DX = 0.0 ! ! D186 D(11,9,12,1) 119.8089 -DE/DX = 0.0 ! ! D187 D(11,9,12,3) 167.1001 -DE/DX = 0.0 ! ! D188 D(11,9,12,4) -174.0266 -DE/DX = 0.0 ! ! D189 D(11,9,12,13) -116.361 -DE/DX = 0.0 ! ! D190 D(11,9,12,14) 0.0 -DE/DX = 0.0 ! ! D191 D(1,15,17,2) 0.0 -DE/DX = 0.0 ! ! D192 D(1,15,17,5) 46.4152 -DE/DX = 0.0 ! ! D193 D(1,15,17,18) 170.3293 -DE/DX = 0.0 ! ! D194 D(3,15,17,2) -46.4153 -DE/DX = 0.0 ! ! D195 D(3,15,17,5) 0.0 -DE/DX = 0.0 ! ! D196 D(3,15,17,18) 123.9141 -DE/DX = 0.0 ! ! D197 D(16,15,17,2) -170.329 -DE/DX = 0.0 ! ! D198 D(16,15,17,5) -123.9138 -DE/DX = 0.0 ! ! D199 D(16,15,17,18) 0.0004 -DE/DX = 0.0 ! ! D200 D(1,19,21,22) 53.2216 -DE/DX = 0.0 ! ! D201 D(3,19,21,22) 0.5266 -DE/DX = 0.0 ! ! D202 D(20,19,21,22) -179.0119 -DE/DX = 0.0 ! ! D203 D(19,21,22,2) -53.2219 -DE/DX = 0.0 ! ! D204 D(19,21,22,5) -0.5267 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 41 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 30 15:58:10 2012.