Entering Link 1 = C:\G09W\l1.exe PID= 4504. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 01-Dec-2012 ****************************************** %chk=\\ic.ac.uk\homes\sl2010\Desktop\Module 3\DielsAlder\OPT_FREQ_ENDO_AM1_SL201 0.chk ---------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity ---------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=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=4,11=1,14=-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=1,11=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; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.3174 1.3493 0.29285 C -2.41221 0.75229 -0.52411 C -2.39289 -0.77116 -0.53794 C -1.27307 -1.35506 0.25789 C -0.87081 -0.70099 1.44108 C -0.88911 0.6819 1.45563 H -1.17306 2.43788 0.20354 H -3.39158 1.10532 -0.09567 H -3.35838 -1.15648 -0.1066 H -1.12446 -2.44369 0.16541 H -0.42269 -1.27354 2.26681 H -0.45188 1.24782 2.29187 H -2.36278 1.14515 -1.57443 H -2.34336 -1.14296 -1.59572 C 1.48242 -1.13233 -0.23208 C 0.2783 -0.71538 -1.00467 C 0.27552 0.7102 -1.01376 C 1.46891 1.14821 -0.24449 O 2.16505 0.0132 0.21783 H -0.07782 -1.33878 -1.83116 H -0.11294 1.32966 -1.8262 O 1.95039 2.22986 0.05405 O 1.9747 -2.20711 0.07309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4908 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4074 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.1017 calculate D2E/DX2 analytically ! ! R4 R(1,17) 2.1571 calculate D2E/DX2 analytically ! ! R5 R(1,21) 2.4375 calculate D2E/DX2 analytically ! ! R6 R(2,3) 1.5236 calculate D2E/DX2 analytically ! ! R7 R(2,8) 1.1258 calculate D2E/DX2 analytically ! ! R8 R(2,13) 1.1225 calculate D2E/DX2 analytically ! ! R9 R(2,21) 2.7047 calculate D2E/DX2 analytically ! ! R10 R(3,4) 1.4927 calculate D2E/DX2 analytically ! ! R11 R(3,9) 1.1255 calculate D2E/DX2 analytically ! ! R12 R(3,14) 1.1223 calculate D2E/DX2 analytically ! ! R13 R(3,16) 2.7122 calculate D2E/DX2 analytically ! ! R14 R(3,20) 2.7119 calculate D2E/DX2 analytically ! ! R15 R(4,5) 1.4105 calculate D2E/DX2 analytically ! ! R16 R(4,10) 1.1026 calculate D2E/DX2 analytically ! ! R17 R(4,16) 2.1 calculate D2E/DX2 analytically ! ! R18 R(4,20) 2.4069 calculate D2E/DX2 analytically ! ! R19 R(5,6) 1.3831 calculate D2E/DX2 analytically ! ! R20 R(5,11) 1.1002 calculate D2E/DX2 analytically ! ! R21 R(5,16) 2.7023 calculate D2E/DX2 analytically ! ! R22 R(6,12) 1.1003 calculate D2E/DX2 analytically ! ! R23 R(7,17) 2.5622 calculate D2E/DX2 analytically ! ! R24 R(10,16) 2.5147 calculate D2E/DX2 analytically ! ! R25 R(14,16) 2.7213 calculate D2E/DX2 analytically ! ! R26 R(15,16) 1.4902 calculate D2E/DX2 analytically ! ! R27 R(15,19) 1.4073 calculate D2E/DX2 analytically ! ! R28 R(15,23) 1.2209 calculate D2E/DX2 analytically ! ! R29 R(16,17) 1.4256 calculate D2E/DX2 analytically ! ! R30 R(16,20) 1.0948 calculate D2E/DX2 analytically ! ! R31 R(17,18) 1.4859 calculate D2E/DX2 analytically ! ! R32 R(17,21) 1.093 calculate D2E/DX2 analytically ! ! R33 R(18,19) 1.4095 calculate D2E/DX2 analytically ! ! R34 R(18,22) 1.221 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.0986 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 116.5818 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 95.2627 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 119.7115 calculate D2E/DX2 analytically ! ! A5 A(6,1,17) 97.7717 calculate D2E/DX2 analytically ! ! A6 A(6,1,21) 124.3356 calculate D2E/DX2 analytically ! ! A7 A(7,1,21) 82.6893 calculate D2E/DX2 analytically ! ! A8 A(1,2,3) 113.3331 calculate D2E/DX2 analytically ! ! A9 A(1,2,8) 107.7431 calculate D2E/DX2 analytically ! ! A10 A(1,2,13) 109.893 calculate D2E/DX2 analytically ! ! A11 A(3,2,8) 109.1497 calculate D2E/DX2 analytically ! ! A12 A(3,2,13) 109.932 calculate D2E/DX2 analytically ! ! A13 A(3,2,21) 101.4372 calculate D2E/DX2 analytically ! ! A14 A(8,2,13) 106.539 calculate D2E/DX2 analytically ! ! A15 A(8,2,21) 148.8507 calculate D2E/DX2 analytically ! ! A16 A(13,2,21) 55.7626 calculate D2E/DX2 analytically ! ! A17 A(2,3,4) 113.3153 calculate D2E/DX2 analytically ! ! A18 A(2,3,9) 109.1454 calculate D2E/DX2 analytically ! ! A19 A(2,3,14) 109.8986 calculate D2E/DX2 analytically ! ! A20 A(2,3,16) 89.6269 calculate D2E/DX2 analytically ! ! A21 A(2,3,20) 102.97 calculate D2E/DX2 analytically ! ! A22 A(4,3,9) 107.7759 calculate D2E/DX2 analytically ! ! A23 A(4,3,14) 109.8636 calculate D2E/DX2 analytically ! ! A24 A(9,3,14) 106.5978 calculate D2E/DX2 analytically ! ! A25 A(9,3,16) 156.6153 calculate D2E/DX2 analytically ! ! A26 A(9,3,20) 147.5045 calculate D2E/DX2 analytically ! ! A27 A(14,3,20) 56.1879 calculate D2E/DX2 analytically ! ! A28 A(3,4,5) 118.6697 calculate D2E/DX2 analytically ! ! A29 A(3,4,10) 116.2698 calculate D2E/DX2 analytically ! ! A30 A(5,4,10) 119.3242 calculate D2E/DX2 analytically ! ! A31 A(5,4,20) 125.6833 calculate D2E/DX2 analytically ! ! A32 A(10,4,20) 82.3539 calculate D2E/DX2 analytically ! ! A33 A(4,5,6) 117.9498 calculate D2E/DX2 analytically ! ! A34 A(4,5,11) 120.2915 calculate D2E/DX2 analytically ! ! A35 A(6,5,11) 121.1866 calculate D2E/DX2 analytically ! ! A36 A(6,5,16) 91.1731 calculate D2E/DX2 analytically ! ! A37 A(11,5,16) 120.2189 calculate D2E/DX2 analytically ! ! A38 A(1,6,5) 117.9992 calculate D2E/DX2 analytically ! ! A39 A(1,6,12) 120.3253 calculate D2E/DX2 analytically ! ! A40 A(5,6,12) 121.1297 calculate D2E/DX2 analytically ! ! A41 A(16,15,19) 109.2647 calculate D2E/DX2 analytically ! ! A42 A(16,15,23) 134.5637 calculate D2E/DX2 analytically ! ! A43 A(19,15,23) 116.1714 calculate D2E/DX2 analytically ! ! A44 A(3,16,5) 54.9397 calculate D2E/DX2 analytically ! ! A45 A(3,16,10) 49.941 calculate D2E/DX2 analytically ! ! A46 A(3,16,15) 134.494 calculate D2E/DX2 analytically ! ! A47 A(3,16,17) 91.1314 calculate D2E/DX2 analytically ! ! A48 A(4,16,14) 51.0247 calculate D2E/DX2 analytically ! ! A49 A(4,16,15) 101.5367 calculate D2E/DX2 analytically ! ! A50 A(4,16,17) 107.8786 calculate D2E/DX2 analytically ! ! A51 A(5,16,10) 49.106 calculate D2E/DX2 analytically ! ! A52 A(5,16,14) 77.7455 calculate D2E/DX2 analytically ! ! A53 A(5,16,15) 82.8688 calculate D2E/DX2 analytically ! ! A54 A(5,16,17) 89.9781 calculate D2E/DX2 analytically ! ! A55 A(5,16,20) 123.2285 calculate D2E/DX2 analytically ! ! A56 A(10,16,14) 57.0214 calculate D2E/DX2 analytically ! ! A57 A(10,16,15) 90.9856 calculate D2E/DX2 analytically ! ! A58 A(10,16,17) 133.5622 calculate D2E/DX2 analytically ! ! A59 A(10,16,20) 77.2002 calculate D2E/DX2 analytically ! ! A60 A(14,16,15) 147.8978 calculate D2E/DX2 analytically ! ! A61 A(14,16,17) 98.8509 calculate D2E/DX2 analytically ! ! A62 A(14,16,20) 55.471 calculate D2E/DX2 analytically ! ! A63 A(15,16,17) 106.5392 calculate D2E/DX2 analytically ! ! A64 A(15,16,20) 119.664 calculate D2E/DX2 analytically ! ! A65 A(17,16,20) 124.3315 calculate D2E/DX2 analytically ! ! A66 A(1,17,16) 107.0884 calculate D2E/DX2 analytically ! ! A67 A(1,17,18) 101.0786 calculate D2E/DX2 analytically ! ! A68 A(7,17,16) 132.248 calculate D2E/DX2 analytically ! ! A69 A(7,17,18) 90.5347 calculate D2E/DX2 analytically ! ! A70 A(7,17,21) 76.7064 calculate D2E/DX2 analytically ! ! A71 A(16,17,18) 106.8526 calculate D2E/DX2 analytically ! ! A72 A(16,17,21) 124.9013 calculate D2E/DX2 analytically ! ! A73 A(18,17,21) 120.2121 calculate D2E/DX2 analytically ! ! A74 A(17,18,19) 109.2152 calculate D2E/DX2 analytically ! ! A75 A(17,18,22) 134.7827 calculate D2E/DX2 analytically ! ! A76 A(19,18,22) 116.0019 calculate D2E/DX2 analytically ! ! A77 A(15,19,18) 108.1219 calculate D2E/DX2 analytically ! ! A78 A(2,21,17) 79.8231 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -34.2602 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 86.6115 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,13) -157.6901 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 169.8508 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -69.2775 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,13) 46.4209 calculate D2E/DX2 analytically ! ! D7 D(17,1,2,3) 67.6676 calculate D2E/DX2 analytically ! ! D8 D(17,1,2,8) -171.4607 calculate D2E/DX2 analytically ! ! D9 D(17,1,2,13) -55.7623 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 35.9251 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,12) -152.4514 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,5) -168.9489 calculate D2E/DX2 analytically ! ! D13 D(7,1,6,12) 2.6746 calculate D2E/DX2 analytically ! ! D14 D(17,1,6,5) -64.5556 calculate D2E/DX2 analytically ! ! D15 D(17,1,6,12) 107.0679 calculate D2E/DX2 analytically ! ! D16 D(21,1,6,5) -66.6878 calculate D2E/DX2 analytically ! ! D17 D(21,1,6,12) 104.9357 calculate D2E/DX2 analytically ! ! D18 D(2,1,17,16) -63.6491 calculate D2E/DX2 analytically ! ! D19 D(2,1,17,18) -175.3187 calculate D2E/DX2 analytically ! ! D20 D(6,1,17,16) 56.7136 calculate D2E/DX2 analytically ! ! D21 D(6,1,17,18) -54.9561 calculate D2E/DX2 analytically ! ! D22 D(1,2,3,4) -0.5987 calculate D2E/DX2 analytically ! ! D23 D(1,2,3,9) 119.5025 calculate D2E/DX2 analytically ! ! D24 D(1,2,3,14) -123.9307 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,16) -46.2776 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,20) -65.527 calculate D2E/DX2 analytically ! ! D27 D(8,2,3,4) -120.673 calculate D2E/DX2 analytically ! ! D28 D(8,2,3,9) -0.5718 calculate D2E/DX2 analytically ! ! D29 D(8,2,3,14) 115.995 calculate D2E/DX2 analytically ! ! D30 D(8,2,3,16) -166.3519 calculate D2E/DX2 analytically ! ! D31 D(8,2,3,20) 174.3987 calculate D2E/DX2 analytically ! ! D32 D(13,2,3,4) 122.8097 calculate D2E/DX2 analytically ! ! D33 D(13,2,3,9) -117.089 calculate D2E/DX2 analytically ! ! D34 D(13,2,3,14) -0.5223 calculate D2E/DX2 analytically ! ! D35 D(13,2,3,16) 77.1308 calculate D2E/DX2 analytically ! ! D36 D(13,2,3,20) 57.8814 calculate D2E/DX2 analytically ! ! D37 D(21,2,3,4) 65.3053 calculate D2E/DX2 analytically ! ! D38 D(21,2,3,9) -174.5934 calculate D2E/DX2 analytically ! ! D39 D(21,2,3,14) -58.0267 calculate D2E/DX2 analytically ! ! D40 D(21,2,3,16) 19.6265 calculate D2E/DX2 analytically ! ! D41 D(21,2,3,20) 0.377 calculate D2E/DX2 analytically ! ! D42 D(3,2,21,17) -56.718 calculate D2E/DX2 analytically ! ! D43 D(8,2,21,17) 134.2469 calculate D2E/DX2 analytically ! ! D44 D(13,2,21,17) -163.1592 calculate D2E/DX2 analytically ! ! D45 D(2,3,4,5) 35.3082 calculate D2E/DX2 analytically ! ! D46 D(2,3,4,10) -171.5207 calculate D2E/DX2 analytically ! ! D47 D(9,3,4,5) -85.5695 calculate D2E/DX2 analytically ! ! D48 D(9,3,4,10) 67.6015 calculate D2E/DX2 analytically ! ! D49 D(14,3,4,5) 158.6595 calculate D2E/DX2 analytically ! ! D50 D(14,3,4,10) -48.1694 calculate D2E/DX2 analytically ! ! D51 D(2,3,16,5) 88.4128 calculate D2E/DX2 analytically ! ! D52 D(2,3,16,10) 151.3573 calculate D2E/DX2 analytically ! ! D53 D(2,3,16,15) 113.9772 calculate D2E/DX2 analytically ! ! D54 D(2,3,16,17) -0.7664 calculate D2E/DX2 analytically ! ! D55 D(9,3,16,5) -55.8076 calculate D2E/DX2 analytically ! ! D56 D(9,3,16,10) 7.137 calculate D2E/DX2 analytically ! ! D57 D(9,3,16,15) -30.2432 calculate D2E/DX2 analytically ! ! D58 D(9,3,16,17) -144.9867 calculate D2E/DX2 analytically ! ! D59 D(3,4,5,6) -36.8401 calculate D2E/DX2 analytically ! ! D60 D(3,4,5,11) 151.7301 calculate D2E/DX2 analytically ! ! D61 D(10,4,5,6) 170.8181 calculate D2E/DX2 analytically ! ! D62 D(10,4,5,11) -0.6117 calculate D2E/DX2 analytically ! ! D63 D(20,4,5,6) 68.3725 calculate D2E/DX2 analytically ! ! D64 D(20,4,5,11) -103.0573 calculate D2E/DX2 analytically ! ! D65 D(16,4,20,3) -115.8353 calculate D2E/DX2 analytically ! ! D66 D(4,5,6,1) 0.4702 calculate D2E/DX2 analytically ! ! D67 D(4,5,6,12) -171.0827 calculate D2E/DX2 analytically ! ! D68 D(11,5,6,1) 171.8194 calculate D2E/DX2 analytically ! ! D69 D(11,5,6,12) 0.2666 calculate D2E/DX2 analytically ! ! D70 D(16,5,6,1) 44.8889 calculate D2E/DX2 analytically ! ! D71 D(16,5,6,12) -126.6639 calculate D2E/DX2 analytically ! ! D72 D(6,5,16,3) -91.2238 calculate D2E/DX2 analytically ! ! D73 D(6,5,16,10) -155.6078 calculate D2E/DX2 analytically ! ! D74 D(6,5,16,14) -98.8901 calculate D2E/DX2 analytically ! ! D75 D(6,5,16,15) 106.8484 calculate D2E/DX2 analytically ! ! D76 D(6,5,16,17) 0.1737 calculate D2E/DX2 analytically ! ! D77 D(6,5,16,20) -132.2005 calculate D2E/DX2 analytically ! ! D78 D(11,5,16,3) 141.0916 calculate D2E/DX2 analytically ! ! D79 D(11,5,16,10) 76.7077 calculate D2E/DX2 analytically ! ! D80 D(11,5,16,14) 133.4254 calculate D2E/DX2 analytically ! ! D81 D(11,5,16,15) -20.8361 calculate D2E/DX2 analytically ! ! D82 D(11,5,16,17) -127.5109 calculate D2E/DX2 analytically ! ! D83 D(11,5,16,20) 100.1149 calculate D2E/DX2 analytically ! ! D84 D(19,15,16,3) -108.0107 calculate D2E/DX2 analytically ! ! D85 D(19,15,16,4) -112.1067 calculate D2E/DX2 analytically ! ! D86 D(19,15,16,5) -87.1574 calculate D2E/DX2 analytically ! ! D87 D(19,15,16,10) -135.7037 calculate D2E/DX2 analytically ! ! D88 D(19,15,16,14) -140.1483 calculate D2E/DX2 analytically ! ! D89 D(19,15,16,17) 0.6904 calculate D2E/DX2 analytically ! ! D90 D(19,15,16,20) 148.4899 calculate D2E/DX2 analytically ! ! D91 D(23,15,16,3) 72.1492 calculate D2E/DX2 analytically ! ! D92 D(23,15,16,4) 68.0532 calculate D2E/DX2 analytically ! ! D93 D(23,15,16,5) 93.0025 calculate D2E/DX2 analytically ! ! D94 D(23,15,16,10) 44.4562 calculate D2E/DX2 analytically ! ! D95 D(23,15,16,14) 40.0115 calculate D2E/DX2 analytically ! ! D96 D(23,15,16,17) -179.1497 calculate D2E/DX2 analytically ! ! D97 D(23,15,16,20) -31.3503 calculate D2E/DX2 analytically ! ! D98 D(16,15,19,18) -0.8399 calculate D2E/DX2 analytically ! ! D99 D(23,15,19,18) 179.0332 calculate D2E/DX2 analytically ! ! D100 D(3,16,17,1) 29.5662 calculate D2E/DX2 analytically ! ! D101 D(3,16,17,7) 30.458 calculate D2E/DX2 analytically ! ! D102 D(3,16,17,18) 137.2146 calculate D2E/DX2 analytically ! ! D103 D(3,16,17,21) -74.3095 calculate D2E/DX2 analytically ! ! D104 D(4,16,17,1) 0.4434 calculate D2E/DX2 analytically ! ! D105 D(4,16,17,7) 1.3351 calculate D2E/DX2 analytically ! ! D106 D(4,16,17,18) 108.0918 calculate D2E/DX2 analytically ! ! D107 D(4,16,17,21) -103.4323 calculate D2E/DX2 analytically ! ! D108 D(5,16,17,1) -25.3651 calculate D2E/DX2 analytically ! ! D109 D(5,16,17,7) -24.4734 calculate D2E/DX2 analytically ! ! D110 D(5,16,17,18) 82.2833 calculate D2E/DX2 analytically ! ! D111 D(5,16,17,21) -129.2408 calculate D2E/DX2 analytically ! ! D112 D(10,16,17,1) -0.0285 calculate D2E/DX2 analytically ! ! D113 D(10,16,17,7) 0.8632 calculate D2E/DX2 analytically ! ! D114 D(10,16,17,18) 107.6199 calculate D2E/DX2 analytically ! ! D115 D(10,16,17,21) -103.9042 calculate D2E/DX2 analytically ! ! D116 D(14,16,17,1) 52.2269 calculate D2E/DX2 analytically ! ! D117 D(14,16,17,7) 53.1186 calculate D2E/DX2 analytically ! ! D118 D(14,16,17,18) 159.8753 calculate D2E/DX2 analytically ! ! D119 D(14,16,17,21) -51.6488 calculate D2E/DX2 analytically ! ! D120 D(15,16,17,1) -107.9178 calculate D2E/DX2 analytically ! ! D121 D(15,16,17,7) -107.0261 calculate D2E/DX2 analytically ! ! D122 D(15,16,17,18) -0.2694 calculate D2E/DX2 analytically ! ! D123 D(15,16,17,21) 148.2065 calculate D2E/DX2 analytically ! ! D124 D(20,16,17,1) 106.1886 calculate D2E/DX2 analytically ! ! D125 D(20,16,17,7) 107.0804 calculate D2E/DX2 analytically ! ! D126 D(20,16,17,18) -146.163 calculate D2E/DX2 analytically ! ! D127 D(20,16,17,21) 2.3129 calculate D2E/DX2 analytically ! ! D128 D(1,17,18,19) 111.6166 calculate D2E/DX2 analytically ! ! D129 D(1,17,18,22) -68.55 calculate D2E/DX2 analytically ! ! D130 D(7,17,18,19) 134.626 calculate D2E/DX2 analytically ! ! D131 D(7,17,18,22) -45.5405 calculate D2E/DX2 analytically ! ! D132 D(16,17,18,19) -0.2333 calculate D2E/DX2 analytically ! ! D133 D(16,17,18,22) 179.6001 calculate D2E/DX2 analytically ! ! D134 D(21,17,18,19) -150.4832 calculate D2E/DX2 analytically ! ! D135 D(21,17,18,22) 29.3502 calculate D2E/DX2 analytically ! ! D136 D(7,17,21,2) -50.7538 calculate D2E/DX2 analytically ! ! D137 D(16,17,21,2) 81.8969 calculate D2E/DX2 analytically ! ! D138 D(18,17,21,2) -133.4873 calculate D2E/DX2 analytically ! ! D139 D(17,18,19,15) 0.6689 calculate D2E/DX2 analytically ! ! D140 D(22,18,19,15) -179.1996 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 -1.317396 1.349301 0.292846 2 6 0 -2.412214 0.752290 -0.524109 3 6 0 -2.392892 -0.771155 -0.537936 4 6 0 -1.273069 -1.355062 0.257893 5 6 0 -0.870806 -0.700985 1.441079 6 6 0 -0.889110 0.681902 1.455628 7 1 0 -1.173055 2.437875 0.203536 8 1 0 -3.391584 1.105319 -0.095673 9 1 0 -3.358377 -1.156478 -0.106598 10 1 0 -1.124455 -2.443694 0.165413 11 1 0 -0.422691 -1.273540 2.266811 12 1 0 -0.451881 1.247821 2.291872 13 1 0 -2.362775 1.145154 -1.574428 14 1 0 -2.343361 -1.142961 -1.595720 15 6 0 1.482417 -1.132325 -0.232080 16 6 0 0.278295 -0.715375 -1.004672 17 6 0 0.275518 0.710201 -1.013763 18 6 0 1.468908 1.148212 -0.244486 19 8 0 2.165048 0.013201 0.217827 20 1 0 -0.077817 -1.338782 -1.831155 21 1 0 -0.112944 1.329661 -1.826197 22 8 0 1.950387 2.229855 0.054048 23 8 0 1.974695 -2.207106 0.073091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490793 0.000000 3 C 2.518576 1.523630 0.000000 4 C 2.704952 2.519943 1.492747 0.000000 5 C 2.391977 2.889621 2.497633 1.410518 0.000000 6 C 1.407449 2.498831 2.889123 2.393996 1.383085 7 H 1.101728 2.214990 3.512215 3.794645 3.387523 8 H 2.124319 1.125768 2.171206 3.265974 3.461020 9 H 3.256392 2.170930 1.125472 2.126217 2.964926 10 H 3.800036 3.513983 2.213825 1.102614 2.174557 11 H 3.402401 3.981385 3.464201 2.183012 1.100209 12 H 2.180715 3.466728 3.981407 3.403883 2.167301 13 H 2.149699 1.122478 2.178867 3.285717 3.837640 14 H 3.290996 2.178318 1.122319 2.150905 3.403808 15 C 3.777958 4.336497 3.904102 2.807559 2.919448 16 C 2.914219 3.102228 2.712230 2.100000 2.702284 17 C 2.157093 2.732295 3.088890 2.877593 3.054792 18 C 2.844759 3.911272 4.322451 3.746626 3.425627 19 O 3.730711 4.695535 4.686279 3.700594 3.350047 20 H 3.643313 3.395638 2.711861 2.406868 3.426825 21 H 2.437506 2.704706 3.357262 3.591248 3.920838 22 O 3.392758 4.642171 5.312304 4.825334 4.298000 23 O 4.851205 5.325377 4.638009 3.362752 3.498095 6 7 8 9 10 6 C 0.000000 7 H 2.175270 0.000000 8 H 2.974591 2.605207 0.000000 9 H 3.452169 4.217960 2.262067 0.000000 10 H 3.389601 4.881960 4.219423 2.592551 0.000000 11 H 2.167791 4.312163 4.478239 3.776907 2.505515 12 H 1.100335 2.509476 3.789793 4.470015 4.312942 13 H 3.401107 2.499543 1.801874 2.905728 4.176160 14 H 3.841314 4.174844 2.898909 1.802200 2.505839 15 C 3.429857 4.470752 5.364843 4.842480 2.945076 16 C 3.060767 3.675482 4.196334 3.771802 2.514735 17 C 2.730394 2.562233 3.800874 4.184810 3.646565 18 C 2.944161 2.973873 4.862959 5.351008 4.449195 19 O 3.362617 4.125794 5.671610 5.655230 4.106082 20 H 3.942626 4.427488 4.468398 3.710715 2.510491 21 H 3.434007 2.543971 3.714098 4.435171 4.384960 22 O 3.524674 3.133929 5.461104 6.298891 5.595455 23 O 4.296412 5.612592 6.308533 5.438544 3.109538 11 12 13 14 15 11 H 0.000000 12 H 2.521654 0.000000 13 H 4.936509 4.313969 0.000000 14 H 4.315689 4.940335 2.288296 0.000000 15 C 3.145447 3.972019 4.666295 4.061552 0.000000 16 C 3.391980 3.905701 3.280464 2.721258 1.490186 17 C 3.896779 3.427151 2.732054 3.260584 2.337207 18 C 3.968582 3.183153 4.055928 4.648516 2.280611 19 O 3.542659 3.560094 4.999468 4.995139 1.407349 20 H 4.112970 4.881577 3.384801 2.286146 2.243657 21 H 4.860588 4.132804 2.271381 3.337924 3.338826 22 O 4.775102 3.426826 4.736230 5.703849 3.406629 23 O 3.381037 4.769463 5.724125 4.750047 1.220910 16 17 18 19 20 16 C 0.000000 17 C 1.425608 0.000000 18 C 2.338461 1.485874 0.000000 19 O 2.363295 2.360709 1.409466 0.000000 20 H 1.094772 2.234123 3.330918 3.325151 0.000000 21 H 2.238335 1.093015 2.244324 3.331719 2.668679 22 O 3.548402 2.500951 1.221023 2.233038 4.516943 23 O 2.502920 3.546708 3.408054 2.233147 2.931373 21 22 23 21 H 0.000000 22 O 2.933088 0.000000 23 O 4.524848 4.437068 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 -1.317396 1.349301 0.292846 2 6 0 -2.412214 0.752290 -0.524109 3 6 0 -2.392892 -0.771155 -0.537936 4 6 0 -1.273069 -1.355062 0.257893 5 6 0 -0.870806 -0.700985 1.441079 6 6 0 -0.889110 0.681902 1.455628 7 1 0 -1.173055 2.437875 0.203536 8 1 0 -3.391584 1.105319 -0.095673 9 1 0 -3.358377 -1.156478 -0.106598 10 1 0 -1.124455 -2.443694 0.165413 11 1 0 -0.422691 -1.273540 2.266811 12 1 0 -0.451881 1.247821 2.291872 13 1 0 -2.362775 1.145154 -1.574428 14 1 0 -2.343361 -1.142961 -1.595720 15 6 0 1.482417 -1.132325 -0.232080 16 6 0 0.278295 -0.715375 -1.004672 17 6 0 0.275518 0.710201 -1.013763 18 6 0 1.468908 1.148212 -0.244486 19 8 0 2.165048 0.013201 0.217827 20 1 0 -0.077817 -1.338782 -1.831155 21 1 0 -0.112944 1.329661 -1.826197 22 8 0 1.950387 2.229855 0.054048 23 8 0 1.974695 -2.207106 0.073091 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2570462 0.8513021 0.6479850 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 468.0169679548 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=899243. SCF Done: E(RAM1) = -0.523891141794E-01 A.U. after 15 cycles Convg = 0.8817D-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=1.29D-02 Max=1.00D-01 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.65D-03 Max=3.60D-02 LinEq1: Iter= 2 NonCon= 69 RMS=6.23D-04 Max=6.43D-03 LinEq1: Iter= 3 NonCon= 69 RMS=1.25D-04 Max=1.73D-03 LinEq1: Iter= 4 NonCon= 69 RMS=3.07D-05 Max=5.36D-04 LinEq1: Iter= 5 NonCon= 45 RMS=6.96D-06 Max=1.19D-04 LinEq1: Iter= 6 NonCon= 12 RMS=1.57D-06 Max=1.77D-05 LinEq1: Iter= 7 NonCon= 0 RMS=3.44D-07 Max=5.36D-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 -- -1.54973 -1.45881 -1.43920 -1.36411 -1.22506 Alpha occ. eigenvalues -- -1.19473 -1.17964 -0.96980 -0.88931 -0.87373 Alpha occ. eigenvalues -- -0.83143 -0.80667 -0.67937 -0.66001 -0.65106 Alpha occ. eigenvalues -- -0.64268 -0.62804 -0.60049 -0.58273 -0.57058 Alpha occ. eigenvalues -- -0.55150 -0.54382 -0.53778 -0.52855 -0.52744 Alpha occ. eigenvalues -- -0.48147 -0.47378 -0.45821 -0.45196 -0.44588 Alpha occ. eigenvalues -- -0.42711 -0.42198 -0.36797 -0.34739 Alpha virt. eigenvalues -- -0.03377 -0.01865 0.02722 0.05790 0.06902 Alpha virt. eigenvalues -- 0.07106 0.09722 0.10902 0.11360 0.11578 Alpha virt. eigenvalues -- 0.11700 0.12676 0.13169 0.13709 0.14207 Alpha virt. eigenvalues -- 0.14273 0.14716 0.15012 0.15128 0.15595 Alpha virt. eigenvalues -- 0.15629 0.16023 0.17205 0.18194 0.19001 Alpha virt. eigenvalues -- 0.19927 0.23074 0.23438 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.062286 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.142915 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.142043 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.070307 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.147795 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153742 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 H 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 H 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.861133 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.900540 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.901362 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862351 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.847005 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846965 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 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 C 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 C 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.907927 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.908597 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.681256 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.201996 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.224278 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.678535 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 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 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.258995 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.832609 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.831302 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.268456 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.267605 Mulliken atomic charges: 1 1 C -0.062286 2 C -0.142915 3 C -0.142043 4 C -0.070307 5 C -0.147795 6 C -0.153742 7 H 0.138867 8 H 0.099460 9 H 0.098638 10 H 0.137649 11 H 0.152995 12 H 0.153035 13 H 0.092073 14 H 0.091403 15 C 0.318744 16 C -0.201996 17 C -0.224278 18 C 0.321465 19 O -0.258995 20 H 0.167391 21 H 0.168698 22 O -0.268456 23 O -0.267605 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.076581 2 C 0.048618 3 C 0.047998 4 C 0.067342 5 C 0.005200 6 C -0.000707 15 C 0.318744 16 C -0.034605 17 C -0.055580 18 C 0.321465 19 O -0.258995 22 O -0.268456 23 O -0.267605 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.062286 2 C -0.142915 3 C -0.142043 4 C -0.070307 5 C -0.147795 6 C -0.153742 7 H 0.138867 8 H 0.099460 9 H 0.098638 10 H 0.137649 11 H 0.152995 12 H 0.153035 13 H 0.092073 14 H 0.091403 15 C 0.318744 16 C -0.201996 17 C -0.224278 18 C 0.321465 19 O -0.258995 20 H 0.167391 21 H 0.168698 22 O -0.268456 23 O -0.267605 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.076581 2 C 0.048618 3 C 0.047998 4 C 0.067342 5 C 0.005200 6 C -0.000707 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.318744 16 C -0.034605 17 C -0.055580 18 C 0.321465 19 O -0.258995 20 H 0.000000 21 H 0.000000 22 O -0.268456 23 O -0.267605 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.0609 Y= -0.0516 Z= -1.8273 Tot= 6.3306 N-N= 4.680169679548D+02 E-N=-8.383183632243D+02 KE=-4.709629745733D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 70.271 -0.300 113.133 -5.296 -0.460 71.506 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 0.011786493 -0.004768969 -0.009609077 2 6 0.000010289 -0.000015575 -0.000016542 3 6 -0.000002318 0.000010818 -0.000014592 4 6 0.010627680 0.004423717 -0.008579645 5 6 -0.000026609 0.000025698 -0.000005575 6 6 -0.000011496 -0.000028253 -0.000012177 7 1 -0.000016917 0.000005626 0.000000657 8 1 -0.000013181 0.000015384 -0.000014109 9 1 -0.000016365 -0.000014227 -0.000004633 10 1 -0.000005828 -0.000001326 -0.000005948 11 1 0.000017458 0.000009935 0.000007252 12 1 0.000018151 -0.000011643 0.000005151 13 1 -0.000023116 -0.000013929 0.000006618 14 1 -0.000003823 0.000008455 -0.000015688 15 6 0.000029000 0.000002633 -0.000015528 16 6 -0.010574303 -0.004335390 0.008627929 17 6 -0.011792635 0.004671547 0.009666606 18 6 0.000033928 -0.000015203 0.000000238 19 8 -0.000031900 0.000009073 -0.000000039 20 1 -0.000020535 -0.000012200 0.000016675 21 1 0.000046580 0.000026895 -0.000018821 22 8 -0.000014999 -0.000017749 -0.000009379 23 8 -0.000015554 0.000024682 -0.000009372 ------------------------------------------------------------------- Cartesian Forces: Max 0.011792635 RMS 0.003650546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005795034 RMS 0.000793629 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 --- -0.03964 0.00052 0.00153 0.00318 0.00419 Eigenvalues --- 0.00576 0.00632 0.00689 0.00838 0.00861 Eigenvalues --- 0.00936 0.01251 0.01322 0.01360 0.01389 Eigenvalues --- 0.01694 0.01794 0.01921 0.02111 0.02325 Eigenvalues --- 0.02481 0.02526 0.02534 0.02626 0.03131 Eigenvalues --- 0.03318 0.04669 0.04842 0.05040 0.05628 Eigenvalues --- 0.05811 0.06624 0.07488 0.08345 0.09798 Eigenvalues --- 0.10946 0.11012 0.13371 0.15954 0.19894 Eigenvalues --- 0.21016 0.23525 0.25418 0.26571 0.27330 Eigenvalues --- 0.28537 0.29796 0.31621 0.32545 0.33399 Eigenvalues --- 0.33758 0.34345 0.35190 0.35946 0.36523 Eigenvalues --- 0.38666 0.38959 0.41698 0.45836 0.55376 Eigenvalues --- 0.64900 1.17401 1.18154 Eigenvectors required to have negative eigenvalues: R17 R4 R23 R24 R5 1 -0.37197 -0.36883 -0.22797 -0.21590 -0.18201 R13 R18 R21 D59 A55 1 -0.16237 -0.15694 -0.15668 -0.13076 0.13035 RFO step: Lambda0=2.947804064D-03 Lambda=-1.34478799D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01799740 RMS(Int)= 0.00060553 Iteration 2 RMS(Cart)= 0.00041451 RMS(Int)= 0.00039041 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00039041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81719 0.00062 0.00000 0.00031 -0.00005 2.81714 R2 2.65969 -0.00002 0.00000 -0.02391 -0.02407 2.63562 R3 2.08196 0.00132 0.00000 0.00174 0.00189 2.08386 R4 4.07632 -0.00580 0.00000 -0.01402 -0.01413 4.06218 R5 4.60622 -0.00316 0.00000 -0.07204 -0.07198 4.53423 R6 2.87924 -0.00052 0.00000 -0.00122 -0.00109 2.87816 R7 2.12739 0.00001 0.00000 0.00051 0.00051 2.12790 R8 2.12118 -0.00001 0.00000 -0.00015 -0.00015 2.12102 R9 5.11115 -0.00175 0.00000 -0.06771 -0.06757 5.04358 R10 2.82088 0.00063 0.00000 -0.00539 -0.00490 2.81598 R11 2.12683 0.00002 0.00000 0.00135 0.00135 2.12818 R12 2.12088 -0.00005 0.00000 0.00028 0.00023 2.12110 R13 5.12537 -0.00214 0.00000 0.03278 0.03224 5.15761 R14 5.12467 -0.00070 0.00000 -0.07061 -0.06992 5.05475 R15 2.66549 0.00044 0.00000 -0.03211 -0.03177 2.63372 R16 2.08364 0.00084 0.00000 -0.00099 -0.00078 2.08286 R17 3.96842 -0.00463 0.00000 0.12761 0.12696 4.09538 R18 4.54832 -0.00219 0.00000 0.00552 0.00538 4.55370 R19 2.61365 -0.00070 0.00000 0.02290 0.02324 2.63689 R20 2.07909 0.00001 0.00000 0.00093 0.00093 2.08002 R21 5.10658 -0.00345 0.00000 0.01451 0.01496 5.12154 R22 2.07933 0.00001 0.00000 0.00058 0.00058 2.07991 R23 4.84192 -0.00311 0.00000 -0.02241 -0.02266 4.81926 R24 4.75216 -0.00233 0.00000 0.08950 0.08921 4.84137 R25 5.14243 -0.00050 0.00000 -0.00026 -0.00038 5.14205 R26 2.81604 -0.00010 0.00000 -0.00378 -0.00359 2.81245 R27 2.65950 0.00014 0.00000 0.00367 0.00346 2.66296 R28 2.30719 -0.00003 0.00000 -0.00044 -0.00044 2.30675 R29 2.69401 0.00084 0.00000 -0.03012 -0.03027 2.66374 R30 2.06882 0.00128 0.00000 -0.00425 -0.00370 2.06512 R31 2.80789 -0.00005 0.00000 0.00679 0.00680 2.81469 R32 2.06550 0.00155 0.00000 0.00036 0.00053 2.06603 R33 2.66350 0.00015 0.00000 -0.00142 -0.00175 2.66176 R34 2.30740 -0.00002 0.00000 -0.00075 -0.00075 2.30665 A1 2.07866 -0.00013 0.00000 0.01222 0.01180 2.09046 A2 2.03474 -0.00059 0.00000 -0.00631 -0.00621 2.02853 A3 1.66265 0.00059 0.00000 -0.00347 -0.00339 1.65925 A4 2.08936 0.00011 0.00000 0.00314 0.00317 2.09253 A5 1.70644 0.00005 0.00000 -0.01159 -0.01141 1.69502 A6 2.17006 0.00076 0.00000 -0.00406 -0.00404 2.16602 A7 1.44320 0.00020 0.00000 -0.01705 -0.01698 1.42622 A8 1.97804 -0.00015 0.00000 0.00337 0.00318 1.98122 A9 1.88047 0.00061 0.00000 -0.00392 -0.00387 1.87660 A10 1.91799 -0.00022 0.00000 0.00246 0.00250 1.92050 A11 1.90502 -0.00027 0.00000 -0.00159 -0.00159 1.90343 A12 1.91868 0.00010 0.00000 0.00059 0.00068 1.91935 A13 1.77041 0.00054 0.00000 0.02227 0.02221 1.79262 A14 1.85946 -0.00006 0.00000 -0.00133 -0.00133 1.85812 A15 2.59794 -0.00026 0.00000 -0.02007 -0.01999 2.57794 A16 0.97324 0.00000 0.00000 -0.00304 -0.00275 0.97049 A17 1.97772 -0.00032 0.00000 0.00360 0.00356 1.98129 A18 1.90495 0.00042 0.00000 -0.00109 -0.00150 1.90345 A19 1.91809 0.00009 0.00000 0.00135 0.00129 1.91939 A20 1.56428 -0.00011 0.00000 -0.01624 -0.01627 1.54801 A21 1.79717 -0.00005 0.00000 -0.00584 -0.00631 1.79085 A22 1.88104 0.00052 0.00000 -0.00497 -0.00492 1.87613 A23 1.91748 -0.00017 0.00000 0.00369 0.00373 1.92121 A24 1.86048 -0.00054 0.00000 -0.00316 -0.00276 1.85772 A25 2.73345 -0.00044 0.00000 0.02890 0.02894 2.76239 A26 2.57444 -0.00037 0.00000 0.00405 0.00472 2.57916 A27 0.98066 0.00029 0.00000 -0.01250 -0.01191 0.96876 A28 2.07118 -0.00006 0.00000 0.02382 0.02250 2.09368 A29 2.02929 -0.00052 0.00000 0.00228 0.00081 2.03010 A30 2.08260 -0.00013 0.00000 0.01308 0.01194 2.09454 A31 2.19359 0.00065 0.00000 -0.03712 -0.03743 2.15616 A32 1.43735 0.00032 0.00000 -0.01649 -0.01605 1.42130 A33 2.05861 -0.00049 0.00000 0.00411 0.00400 2.06261 A34 2.09948 0.00038 0.00000 0.00682 0.00792 2.10741 A35 2.11510 0.00005 0.00000 -0.01340 -0.01455 2.10055 A36 1.59127 -0.00029 0.00000 -0.02226 -0.02252 1.56875 A37 2.09822 0.00038 0.00000 -0.02202 -0.02263 2.07558 A38 2.05947 0.00018 0.00000 0.00355 0.00347 2.06294 A39 2.10007 -0.00010 0.00000 0.00619 0.00612 2.10620 A40 2.11411 -0.00005 0.00000 -0.01252 -0.01256 2.10155 A41 1.90703 -0.00010 0.00000 -0.00425 -0.00390 1.90312 A42 2.34858 0.00004 0.00000 0.00409 0.00391 2.35249 A43 2.02757 0.00005 0.00000 0.00015 -0.00003 2.02755 A44 0.95888 0.00075 0.00000 -0.00454 -0.00487 0.95401 A45 0.87164 0.00055 0.00000 -0.01123 -0.01134 0.86030 A46 2.34736 0.00006 0.00000 -0.02816 -0.02833 2.31903 A47 1.59054 -0.00025 0.00000 -0.00205 -0.00195 1.58859 A48 0.89055 0.00037 0.00000 -0.00570 -0.00588 0.88467 A49 1.77215 -0.00029 0.00000 -0.02544 -0.02545 1.74670 A50 1.88284 -0.00003 0.00000 -0.00756 -0.00769 1.87515 A51 0.85706 0.00076 0.00000 -0.01163 -0.01186 0.84520 A52 1.35691 0.00083 0.00000 -0.00743 -0.00788 1.34904 A53 1.44633 -0.00068 0.00000 -0.02226 -0.02226 1.42407 A54 1.57041 -0.00026 0.00000 -0.00260 -0.00236 1.56805 A55 2.15074 0.00121 0.00000 -0.06478 -0.06431 2.08643 A56 0.99521 0.00035 0.00000 -0.01292 -0.01317 0.98204 A57 1.58800 -0.00028 0.00000 -0.01749 -0.01751 1.57049 A58 2.33110 0.00034 0.00000 -0.01577 -0.01571 2.31540 A59 1.34740 0.00038 0.00000 -0.05348 -0.05288 1.29451 A60 2.58130 0.00009 0.00000 -0.02995 -0.03026 2.55104 A61 1.72527 -0.00013 0.00000 0.00462 0.00479 1.73006 A62 0.96815 0.00034 0.00000 -0.04498 -0.04421 0.92394 A63 1.85946 0.00003 0.00000 0.00858 0.00815 1.86761 A64 2.08853 -0.00001 0.00000 0.01605 0.01329 2.10182 A65 2.16999 -0.00030 0.00000 0.03209 0.03033 2.20033 A66 1.86905 0.00031 0.00000 0.01076 0.01061 1.87965 A67 1.76415 -0.00030 0.00000 -0.01958 -0.01965 1.74451 A68 2.30816 0.00086 0.00000 0.01389 0.01379 2.32195 A69 1.58013 -0.00033 0.00000 -0.01486 -0.01491 1.56521 A70 1.33878 0.00023 0.00000 -0.03850 -0.03814 1.30064 A71 1.86493 -0.00011 0.00000 0.00149 0.00166 1.86659 A72 2.17994 -0.00030 0.00000 0.01792 0.01752 2.19745 A73 2.09810 -0.00003 0.00000 0.00430 0.00352 2.10162 A74 1.90616 -0.00004 0.00000 -0.00315 -0.00308 1.90308 A75 2.35240 0.00001 0.00000 -0.00077 -0.00081 2.35160 A76 2.02462 0.00003 0.00000 0.00390 0.00387 2.02848 A77 1.88708 0.00021 0.00000 -0.00255 -0.00275 1.88433 A78 1.39318 -0.00095 0.00000 0.02131 0.02120 1.41437 D1 -0.59795 -0.00056 0.00000 0.02607 0.02616 -0.57180 D2 1.51166 -0.00057 0.00000 0.02347 0.02347 1.53513 D3 -2.75221 -0.00042 0.00000 0.02101 0.02106 -2.73115 D4 2.96446 0.00094 0.00000 0.00299 0.00313 2.96759 D5 -1.20912 0.00093 0.00000 0.00040 0.00045 -1.20867 D6 0.81020 0.00108 0.00000 -0.00206 -0.00197 0.80823 D7 1.18102 -0.00018 0.00000 0.01312 0.01327 1.19429 D8 -2.99255 -0.00019 0.00000 0.01052 0.01059 -2.98197 D9 -0.97323 -0.00004 0.00000 0.00807 0.00817 -0.96506 D10 0.62701 0.00052 0.00000 -0.03282 -0.03292 0.59409 D11 -2.66078 0.00067 0.00000 -0.05506 -0.05522 -2.71600 D12 -2.94871 -0.00119 0.00000 -0.01121 -0.01121 -2.95993 D13 0.04668 -0.00104 0.00000 -0.03346 -0.03351 0.01317 D14 -1.12671 -0.00017 0.00000 -0.02486 -0.02490 -1.15161 D15 1.86869 -0.00002 0.00000 -0.04710 -0.04720 1.82149 D16 -1.16392 -0.00027 0.00000 -0.03573 -0.03549 -1.19941 D17 1.83147 -0.00012 0.00000 -0.05797 -0.05779 1.77368 D18 -1.11089 0.00001 0.00000 0.00048 0.00050 -1.11038 D19 -3.05989 0.00015 0.00000 0.00326 0.00331 -3.05658 D20 0.98984 0.00001 0.00000 0.01012 0.00982 0.99966 D21 -0.95916 0.00015 0.00000 0.01291 0.01262 -0.94654 D22 -0.01045 -0.00015 0.00000 0.01796 0.01786 0.00741 D23 2.08571 0.00059 0.00000 0.01324 0.01289 2.09861 D24 -2.16300 0.00023 0.00000 0.00956 0.00943 -2.15357 D25 -0.80770 0.00094 0.00000 -0.01220 -0.01222 -0.81991 D26 -1.14366 0.00053 0.00000 -0.00534 -0.00500 -1.14866 D27 -2.10614 -0.00063 0.00000 0.02185 0.02182 -2.08432 D28 -0.00998 0.00010 0.00000 0.01713 0.01685 0.00687 D29 2.02449 -0.00025 0.00000 0.01345 0.01339 2.03788 D30 -2.90339 0.00045 0.00000 -0.00831 -0.00826 -2.91165 D31 3.04383 0.00004 0.00000 -0.00145 -0.00104 3.04279 D32 2.14343 -0.00047 0.00000 0.02404 0.02396 2.16739 D33 -2.04359 0.00027 0.00000 0.01932 0.01899 -2.02460 D34 -0.00912 -0.00009 0.00000 0.01564 0.01552 0.00641 D35 1.34619 0.00062 0.00000 -0.00612 -0.00612 1.34007 D36 1.01022 0.00021 0.00000 0.00074 0.00110 1.01132 D37 1.13979 -0.00064 0.00000 0.02056 0.02033 1.16013 D38 -3.04723 0.00010 0.00000 0.01584 0.01536 -3.03187 D39 -1.01276 -0.00026 0.00000 0.01216 0.01190 -1.00086 D40 0.34255 0.00045 0.00000 -0.00960 -0.00974 0.33280 D41 0.00658 0.00004 0.00000 -0.00274 -0.00253 0.00405 D42 -0.98992 -0.00044 0.00000 0.02625 0.02624 -0.96368 D43 2.34305 -0.00051 0.00000 0.01753 0.01752 2.36057 D44 -2.84767 -0.00022 0.00000 0.04003 0.03990 -2.80777 D45 0.61625 0.00109 0.00000 -0.05515 -0.05576 0.56049 D46 -2.99360 -0.00050 0.00000 0.03377 0.03360 -2.96000 D47 -1.49347 0.00041 0.00000 -0.05260 -0.05270 -1.54617 D48 1.17987 -0.00118 0.00000 0.03632 0.03666 1.21653 D49 2.76913 0.00085 0.00000 -0.04804 -0.04865 2.72048 D50 -0.84072 -0.00074 0.00000 0.04088 0.04070 -0.80001 D51 1.54309 0.00002 0.00000 0.00984 0.01010 1.55320 D52 2.64168 0.00042 0.00000 0.00077 0.00088 2.64257 D53 1.98928 -0.00007 0.00000 0.00883 0.00856 1.99784 D54 -0.01338 0.00014 0.00000 0.01173 0.01176 -0.00161 D55 -0.97403 0.00017 0.00000 -0.01407 -0.01409 -0.98811 D56 0.12456 0.00057 0.00000 -0.02315 -0.02331 0.10126 D57 -0.52784 0.00009 0.00000 -0.01508 -0.01563 -0.54347 D58 -2.53050 0.00029 0.00000 -0.01219 -0.01243 -2.54292 D59 -0.64298 -0.00125 0.00000 0.05252 0.05311 -0.58987 D60 2.64819 -0.00080 0.00000 0.07214 0.07296 2.72115 D61 2.98134 0.00050 0.00000 -0.03635 -0.03669 2.94464 D62 -0.01068 0.00095 0.00000 -0.01674 -0.01684 -0.02752 D63 1.19332 -0.00033 0.00000 0.00328 0.00312 1.19644 D64 -1.79869 0.00012 0.00000 0.02290 0.02297 -1.77572 D65 -2.02171 -0.00018 0.00000 0.01407 0.01361 -2.00810 D66 0.00821 0.00037 0.00000 -0.00900 -0.00888 -0.00067 D67 -2.98596 0.00022 0.00000 0.01178 0.01172 -2.97423 D68 2.99881 -0.00006 0.00000 -0.02696 -0.02663 2.97218 D69 0.00465 -0.00021 0.00000 -0.00619 -0.00603 -0.00138 D70 0.78346 -0.00035 0.00000 0.02451 0.02445 0.80791 D71 -2.21070 -0.00050 0.00000 0.04528 0.04505 -2.16565 D72 -1.59216 0.00003 0.00000 -0.00843 -0.00836 -1.60051 D73 -2.71587 0.00003 0.00000 -0.00008 -0.00007 -2.71594 D74 -1.72596 0.00000 0.00000 -0.01458 -0.01472 -1.74068 D75 1.86486 -0.00002 0.00000 0.00082 0.00054 1.86540 D76 0.00303 -0.00010 0.00000 -0.00902 -0.00899 -0.00596 D77 -2.30733 -0.00020 0.00000 -0.01092 -0.01066 -2.31799 D78 2.46251 0.00000 0.00000 0.03556 0.03530 2.49781 D79 1.33880 0.00000 0.00000 0.04391 0.04358 1.38238 D80 2.32871 -0.00004 0.00000 0.02940 0.02893 2.35764 D81 -0.36366 -0.00005 0.00000 0.04480 0.04420 -0.31946 D82 -2.22548 -0.00013 0.00000 0.03496 0.03466 -2.19082 D83 1.74734 -0.00023 0.00000 0.03307 0.03299 1.78033 D84 -1.88514 0.00029 0.00000 0.00199 0.00222 -1.88292 D85 -1.95663 0.00013 0.00000 0.00611 0.00631 -1.95032 D86 -1.52118 0.00046 0.00000 0.00102 0.00085 -1.52034 D87 -2.36848 -0.00028 0.00000 0.01264 0.01255 -2.35593 D88 -2.44605 0.00007 0.00000 0.02412 0.02334 -2.42271 D89 0.01205 -0.00002 0.00000 -0.00961 -0.00971 0.00234 D90 2.59164 -0.00055 0.00000 0.08678 0.08689 2.67853 D91 1.25924 0.00027 0.00000 0.00634 0.00666 1.26590 D92 1.18775 0.00010 0.00000 0.01047 0.01074 1.19849 D93 1.62320 0.00044 0.00000 0.00538 0.00528 1.62848 D94 0.77591 -0.00030 0.00000 0.01699 0.01698 0.79289 D95 0.69833 0.00005 0.00000 0.02847 0.02777 0.72610 D96 -3.12675 -0.00005 0.00000 -0.00525 -0.00528 -3.13203 D97 -0.54717 -0.00058 0.00000 0.09114 0.09132 -0.45584 D98 -0.01466 -0.00011 0.00000 0.00751 0.00749 -0.00717 D99 3.12472 -0.00009 0.00000 0.00407 0.00400 3.12872 D100 0.51603 0.00036 0.00000 -0.00425 -0.00434 0.51168 D101 0.53159 0.00020 0.00000 -0.00903 -0.00915 0.52245 D102 2.39485 0.00010 0.00000 -0.02120 -0.02139 2.37346 D103 -1.29694 -0.00067 0.00000 0.02133 0.02139 -1.27555 D104 0.00774 0.00006 0.00000 -0.00353 -0.00355 0.00419 D105 0.02330 -0.00011 0.00000 -0.00831 -0.00835 0.01496 D106 1.88656 -0.00020 0.00000 -0.02048 -0.02059 1.86597 D107 -1.80523 -0.00097 0.00000 0.02205 0.02219 -1.78304 D108 -0.44270 -0.00039 0.00000 0.00032 0.00055 -0.44215 D109 -0.42714 -0.00055 0.00000 -0.00446 -0.00425 -0.43139 D110 1.43611 -0.00065 0.00000 -0.01663 -0.01649 1.41962 D111 -2.25568 -0.00142 0.00000 0.02590 0.02629 -2.22939 D112 -0.00050 0.00021 0.00000 -0.00214 -0.00205 -0.00255 D113 0.01507 0.00005 0.00000 -0.00692 -0.00685 0.00822 D114 1.87832 -0.00004 0.00000 -0.01909 -0.01909 1.85923 D115 -1.81347 -0.00082 0.00000 0.02344 0.02369 -1.78978 D116 0.91153 0.00041 0.00000 -0.00778 -0.00799 0.90354 D117 0.92709 0.00025 0.00000 -0.01256 -0.01279 0.91430 D118 2.79035 0.00015 0.00000 -0.02472 -0.02503 2.76532 D119 -0.90144 -0.00062 0.00000 0.01781 0.01775 -0.88370 D120 -1.88352 0.00039 0.00000 0.02467 0.02490 -1.85862 D121 -1.86796 0.00023 0.00000 0.01989 0.02010 -1.84786 D122 -0.00470 0.00014 0.00000 0.00773 0.00786 0.00316 D123 2.58669 -0.00064 0.00000 0.05026 0.05064 2.63733 D124 1.85334 0.00083 0.00000 -0.07033 -0.07113 1.78222 D125 1.86890 0.00067 0.00000 -0.07511 -0.07593 1.79298 D126 -2.55102 0.00057 0.00000 -0.08728 -0.08817 -2.63919 D127 0.04037 -0.00020 0.00000 -0.04475 -0.04539 -0.00502 D128 1.94808 -0.00003 0.00000 0.00085 0.00062 1.94870 D129 -1.19642 -0.00019 0.00000 -0.00513 -0.00524 -1.20166 D130 2.34967 0.00055 0.00000 0.00561 0.00547 2.35514 D131 -0.79483 0.00038 0.00000 -0.00036 -0.00038 -0.79522 D132 -0.00407 -0.00021 0.00000 -0.00352 -0.00361 -0.00768 D133 3.13461 -0.00038 0.00000 -0.00949 -0.00947 3.12514 D134 -2.62643 0.00062 0.00000 -0.04886 -0.04891 -2.67533 D135 0.51226 0.00045 0.00000 -0.05483 -0.05476 0.45749 D136 -0.88582 -0.00072 0.00000 -0.00941 -0.00982 -0.89564 D137 1.42937 0.00044 0.00000 -0.01428 -0.01489 1.41449 D138 -2.32979 -0.00047 0.00000 0.03350 0.03345 -2.29634 D139 0.01167 0.00020 0.00000 -0.00257 -0.00253 0.00914 D140 -3.12762 0.00033 0.00000 0.00216 0.00211 -3.12551 Item Value Threshold Converged? Maximum Force 0.005795 0.000450 NO RMS Force 0.000794 0.000300 NO Maximum Displacement 0.129759 0.001800 NO RMS Displacement 0.018019 0.001200 NO Predicted change in Energy= 8.284456D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.311823 1.343577 0.288997 2 6 0 -2.403604 0.747145 -0.532382 3 6 0 -2.396183 -0.775876 -0.539268 4 6 0 -1.305184 -1.368959 0.284464 5 6 0 -0.863406 -0.711952 1.431456 6 6 0 -0.867094 0.683421 1.434260 7 1 0 -1.168022 2.432540 0.191569 8 1 0 -3.382449 1.108161 -0.108718 9 1 0 -3.374446 -1.150275 -0.125597 10 1 0 -1.143996 -2.453691 0.173917 11 1 0 -0.375146 -1.268508 2.245940 12 1 0 -0.383215 1.240193 2.251133 13 1 0 -2.349645 1.135519 -1.584062 14 1 0 -2.331737 -1.154196 -1.594062 15 6 0 1.473169 -1.124834 -0.227083 16 6 0 0.289057 -0.698422 -1.021467 17 6 0 0.274856 0.711087 -1.016089 18 6 0 1.454026 1.154141 -0.221241 19 8 0 2.147315 0.019591 0.243663 20 1 0 -0.110784 -1.342896 -1.808250 21 1 0 -0.135000 1.351149 -1.801988 22 8 0 1.923833 2.237503 0.087859 23 8 0 1.960320 -2.201093 0.080176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490765 0.000000 3 C 2.520702 1.523055 0.000000 4 C 2.712548 2.520251 1.490155 0.000000 5 C 2.394053 2.890992 2.497447 1.393706 0.000000 6 C 1.394711 2.496519 2.891794 2.392952 1.395380 7 H 1.102729 2.211634 3.512326 3.805107 3.393809 8 H 2.121578 1.126038 2.169721 3.256647 3.468505 9 H 3.262760 2.169841 1.126186 2.120806 2.986949 10 H 3.802717 3.511528 2.211712 1.102201 2.166516 11 H 3.395583 3.987051 3.476300 2.173120 1.100699 12 H 2.173242 3.474626 3.987845 3.394921 2.171019 13 H 2.151445 1.122398 2.178805 3.294647 3.836066 14 H 3.290138 2.178860 1.122440 2.151463 3.391952 15 C 3.757070 4.315888 3.897579 2.835582 2.894962 16 C 2.906870 3.095043 2.729291 2.167182 2.710200 17 C 2.149614 2.722026 3.094005 2.917971 3.051419 18 C 2.818891 3.891499 4.318590 3.772931 3.403557 19 O 3.704137 4.673591 4.678581 3.721490 3.318200 20 H 3.613596 3.354570 2.674860 2.409714 3.385295 21 H 2.399414 2.668949 3.351365 3.622375 3.904116 22 O 3.362889 4.618720 5.304364 4.844767 4.274720 23 O 4.828583 5.301997 4.625373 3.376047 3.466544 6 7 8 9 10 6 C 0.000000 7 H 2.166624 0.000000 8 H 2.981308 2.597660 0.000000 9 H 3.475976 4.219652 2.258513 0.000000 10 H 3.392140 4.886323 4.216320 2.600675 0.000000 11 H 2.170453 4.306606 4.498538 3.825437 2.507802 12 H 1.100643 2.505877 3.818604 4.506733 4.305624 13 H 3.393025 2.496270 1.801131 2.898653 4.174507 14 H 3.833113 4.172216 2.903188 1.801012 2.495029 15 C 3.392150 4.450402 5.345775 4.848744 2.962468 16 C 3.045780 3.660254 4.192471 3.798421 2.561944 17 C 2.703521 2.550242 3.789047 4.192261 3.666753 18 C 2.889613 2.946159 4.838003 5.351039 4.463443 19 O 3.308301 4.100793 5.646898 5.656393 4.117611 20 H 3.897671 4.401244 4.427176 3.676943 2.496072 21 H 3.384542 2.492150 3.670441 4.422829 4.404439 22 O 3.466589 3.099736 5.428691 6.292405 5.605915 23 O 4.260075 5.591913 6.287450 5.441166 3.115986 11 12 13 14 15 11 H 0.000000 12 H 2.508719 0.000000 13 H 4.934259 4.311210 0.000000 14 H 4.311257 4.931061 2.289807 0.000000 15 C 3.090753 3.896290 4.643759 4.043119 0.000000 16 C 3.382620 3.862654 3.262300 2.721058 1.488286 17 C 3.870676 3.374574 2.718593 3.256941 2.330041 18 C 3.911788 3.081476 4.040488 4.641666 2.279063 19 O 3.468591 3.453026 4.980816 4.981659 1.409178 20 H 4.063481 4.819249 3.347432 2.239223 2.248677 21 H 4.827628 4.062230 2.235765 3.338509 3.346196 22 O 4.715372 3.316150 4.719354 5.695819 3.406992 23 O 3.318832 4.695493 5.698988 4.724492 1.220679 16 17 18 19 20 16 C 0.000000 17 C 1.409591 0.000000 18 C 2.330130 1.489470 0.000000 19 O 2.359920 2.360348 1.408542 0.000000 20 H 1.092816 2.234969 3.347002 3.341516 0.000000 21 H 2.233781 1.093297 2.250017 3.341661 2.694161 22 O 3.538750 2.503551 1.220628 2.234581 4.533668 23 O 2.502950 3.538839 3.406579 2.234532 2.931233 21 22 23 21 H 0.000000 22 O 2.931883 0.000000 23 O 4.533358 4.438752 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 -1.289458 1.356780 0.297141 2 6 0 -2.396080 0.771859 -0.512573 3 6 0 -2.405297 -0.751156 -0.518610 4 6 0 -1.312373 -1.355670 0.294188 5 6 0 -0.851664 -0.702942 1.436164 6 6 0 -0.840144 0.692390 1.438159 7 1 0 -1.134834 2.444065 0.197575 8 1 0 -3.366517 1.143716 -0.079057 9 1 0 -3.383255 -1.114681 -0.094646 10 1 0 -1.164143 -2.442147 0.182643 11 1 0 -0.361109 -1.264376 2.245908 12 1 0 -0.341835 1.244266 2.249661 13 1 0 -2.348754 1.159101 -1.564989 14 1 0 -2.355858 -1.130678 -1.573783 15 6 0 1.463045 -1.142051 -0.246130 16 6 0 0.275508 -0.703170 -1.028521 17 6 0 0.276697 0.706413 -1.023852 18 6 0 1.468754 1.137000 -0.241475 19 8 0 2.154421 -0.004798 0.216944 20 1 0 -0.139416 -1.343644 -1.810747 21 1 0 -0.134260 1.350508 -1.805871 22 8 0 1.953482 2.215337 0.062106 23 8 0 1.941604 -2.223396 0.056743 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578503 0.8589314 0.6516375 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 468.6948349276 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=899243. SCF Done: E(RAM1) = -0.515030969624E-01 A.U. after 14 cycles Convg = 0.9298D-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 0.000656752 0.000159677 -0.000986944 2 6 -0.000147844 -0.000026569 -0.000050846 3 6 -0.000216955 0.000059157 0.000053181 4 6 0.001583985 0.000085830 -0.001820121 5 6 0.000288170 -0.000146250 0.000390020 6 6 -0.000007232 0.000430342 0.000429744 7 1 0.000010621 -0.000150939 0.000022415 8 1 0.000018046 0.000043763 0.000009941 9 1 0.000033121 -0.000019742 -0.000021856 10 1 -0.000183980 -0.000109950 0.000167861 11 1 -0.000072856 -0.000084916 -0.000036934 12 1 -0.000026689 0.000011435 0.000018616 13 1 -0.000046027 -0.000051581 -0.000025378 14 1 0.000028555 0.000022042 0.000008971 15 6 0.000214359 -0.000286625 0.000304650 16 6 -0.001272987 -0.001131325 0.000826459 17 6 -0.000838752 0.000974201 0.000559759 18 6 0.000196840 0.000175862 0.000057832 19 8 0.000042434 -0.000026369 0.000059727 20 1 -0.000260947 -0.000016839 0.000115467 21 1 -0.000018693 0.000034344 0.000057213 22 8 -0.000014113 0.000009943 -0.000030983 23 8 0.000034194 0.000044508 -0.000108797 ------------------------------------------------------------------- Cartesian Forces: Max 0.001820121 RMS 0.000451100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000687453 RMS 0.000111483 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 --- -0.03892 0.00052 0.00166 0.00349 0.00424 Eigenvalues --- 0.00581 0.00639 0.00695 0.00839 0.00861 Eigenvalues --- 0.00935 0.01238 0.01322 0.01372 0.01384 Eigenvalues --- 0.01692 0.01792 0.01919 0.02109 0.02323 Eigenvalues --- 0.02480 0.02520 0.02532 0.02627 0.03129 Eigenvalues --- 0.03315 0.04662 0.04840 0.05039 0.05626 Eigenvalues --- 0.05809 0.06619 0.07483 0.08340 0.09791 Eigenvalues --- 0.10941 0.11007 0.13370 0.15952 0.19889 Eigenvalues --- 0.21004 0.23518 0.25413 0.26560 0.27301 Eigenvalues --- 0.28524 0.29787 0.31621 0.32541 0.33391 Eigenvalues --- 0.33760 0.34343 0.35190 0.35945 0.36520 Eigenvalues --- 0.38661 0.38958 0.41690 0.45824 0.55372 Eigenvalues --- 0.64963 1.17401 1.18154 Eigenvectors required to have negative eigenvalues: R4 R17 R23 R24 R5 1 0.37622 0.36294 0.23259 0.21216 0.18649 R13 R21 R18 D59 A55 1 0.16027 0.15648 0.15056 0.13241 -0.12849 RFO step: Lambda0=3.502069666D-05 Lambda=-4.44616071D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00388844 RMS(Int)= 0.00002390 Iteration 2 RMS(Cart)= 0.00001855 RMS(Int)= 0.00001364 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001364 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81714 0.00019 0.00000 -0.00087 -0.00090 2.81624 R2 2.63562 0.00034 0.00000 -0.00351 -0.00348 2.63214 R3 2.08386 -0.00005 0.00000 -0.00074 -0.00074 2.08312 R4 4.06218 -0.00036 0.00000 0.03007 0.03005 4.09223 R5 4.53423 -0.00023 0.00000 0.00275 0.00275 4.53698 R6 2.87816 0.00018 0.00000 -0.00016 -0.00016 2.87799 R7 2.12790 0.00000 0.00000 0.00022 0.00022 2.12812 R8 2.12102 0.00000 0.00000 0.00008 0.00008 2.12111 R9 5.04358 -0.00007 0.00000 -0.00629 -0.00625 5.03733 R10 2.81598 0.00020 0.00000 0.00092 0.00091 2.81689 R11 2.12818 -0.00003 0.00000 -0.00018 -0.00018 2.12800 R12 2.12110 -0.00003 0.00000 0.00003 0.00002 2.12113 R13 5.15761 -0.00017 0.00000 -0.00655 -0.00655 5.15106 R14 5.05475 -0.00009 0.00000 -0.01900 -0.01901 5.03574 R15 2.63372 0.00044 0.00000 -0.00085 -0.00085 2.63288 R16 2.08286 0.00009 0.00000 0.00051 0.00052 2.08338 R17 4.09538 -0.00059 0.00000 -0.01568 -0.01568 4.07970 R18 4.55370 -0.00041 0.00000 -0.02305 -0.02304 4.53066 R19 2.63689 0.00048 0.00000 0.00319 0.00322 2.64010 R20 2.08002 -0.00002 0.00000 -0.00010 -0.00010 2.07992 R21 5.12154 -0.00021 0.00000 -0.00953 -0.00953 5.11200 R22 2.07991 0.00001 0.00000 0.00004 0.00004 2.07995 R23 4.81926 -0.00021 0.00000 0.02421 0.02421 4.84347 R24 4.84137 -0.00021 0.00000 -0.00738 -0.00738 4.83399 R25 5.14205 -0.00004 0.00000 -0.00365 -0.00365 5.13841 R26 2.81245 0.00031 0.00000 0.00206 0.00206 2.81452 R27 2.66296 0.00020 0.00000 -0.00066 -0.00066 2.66230 R28 2.30675 -0.00005 0.00000 -0.00018 -0.00018 2.30656 R29 2.66374 0.00069 0.00000 -0.00200 -0.00202 2.66172 R30 2.06512 0.00020 0.00000 0.00040 0.00040 2.06552 R31 2.81469 0.00020 0.00000 -0.00106 -0.00105 2.81364 R32 2.06603 0.00012 0.00000 -0.00100 -0.00098 2.06505 R33 2.66176 0.00025 0.00000 0.00107 0.00106 2.66282 R34 2.30665 0.00000 0.00000 -0.00005 -0.00005 2.30660 A1 2.09046 -0.00003 0.00000 0.00326 0.00322 2.09368 A2 2.02853 0.00003 0.00000 0.00072 0.00065 2.02918 A3 1.65925 0.00001 0.00000 -0.00546 -0.00546 1.65380 A4 2.09253 -0.00004 0.00000 0.00175 0.00174 2.09427 A5 1.69502 0.00000 0.00000 -0.00727 -0.00726 1.68777 A6 2.16602 0.00005 0.00000 -0.00811 -0.00814 2.15788 A7 1.42622 0.00003 0.00000 -0.00251 -0.00250 1.42372 A8 1.98122 0.00007 0.00000 0.00075 0.00076 1.98198 A9 1.87660 -0.00001 0.00000 -0.00119 -0.00119 1.87541 A10 1.92050 -0.00001 0.00000 0.00091 0.00091 1.92141 A11 1.90343 -0.00001 0.00000 0.00036 0.00035 1.90379 A12 1.91935 -0.00005 0.00000 -0.00041 -0.00041 1.91895 A13 1.79262 0.00006 0.00000 -0.00081 -0.00083 1.79179 A14 1.85812 0.00000 0.00000 -0.00052 -0.00052 1.85760 A15 2.57794 -0.00005 0.00000 0.00007 0.00009 2.57804 A16 0.97049 0.00003 0.00000 -0.00113 -0.00112 0.96937 A17 1.98129 0.00006 0.00000 0.00052 0.00051 1.98180 A18 1.90345 0.00000 0.00000 0.00043 0.00043 1.90388 A19 1.91939 0.00002 0.00000 -0.00047 -0.00046 1.91893 A20 1.54801 0.00005 0.00000 0.00314 0.00313 1.55114 A21 1.79085 0.00006 0.00000 0.00357 0.00356 1.79441 A22 1.87613 0.00007 0.00000 -0.00032 -0.00031 1.87582 A23 1.92121 -0.00012 0.00000 -0.00008 -0.00008 1.92113 A24 1.85772 -0.00004 0.00000 -0.00012 -0.00012 1.85760 A25 2.76239 -0.00007 0.00000 -0.00423 -0.00422 2.75817 A26 2.57916 -0.00006 0.00000 -0.00370 -0.00370 2.57546 A27 0.96876 0.00001 0.00000 0.00037 0.00038 0.96913 A28 2.09368 -0.00013 0.00000 -0.00084 -0.00086 2.09282 A29 2.03010 0.00005 0.00000 -0.00140 -0.00142 2.02868 A30 2.09454 -0.00002 0.00000 -0.00102 -0.00103 2.09351 A31 2.15616 0.00011 0.00000 0.00492 0.00493 2.16109 A32 1.42130 0.00010 0.00000 0.00307 0.00307 1.42437 A33 2.06261 0.00001 0.00000 0.00060 0.00060 2.06321 A34 2.10741 -0.00001 0.00000 -0.00019 -0.00020 2.10721 A35 2.10055 -0.00001 0.00000 -0.00059 -0.00058 2.09997 A36 1.56875 0.00008 0.00000 0.00575 0.00575 1.57450 A37 2.07558 0.00004 0.00000 -0.00437 -0.00437 2.07121 A38 2.06294 -0.00009 0.00000 0.00023 0.00022 2.06316 A39 2.10620 0.00004 0.00000 0.00093 0.00093 2.10713 A40 2.10155 0.00005 0.00000 -0.00147 -0.00147 2.10008 A41 1.90312 -0.00010 0.00000 -0.00041 -0.00041 1.90271 A42 2.35249 0.00004 0.00000 -0.00063 -0.00063 2.35186 A43 2.02755 0.00006 0.00000 0.00102 0.00102 2.02857 A44 0.95401 0.00012 0.00000 0.00138 0.00138 0.95539 A45 0.86030 0.00010 0.00000 0.00115 0.00115 0.86144 A46 2.31903 0.00005 0.00000 -0.00020 -0.00020 2.31883 A47 1.58859 -0.00005 0.00000 0.00377 0.00376 1.59235 A48 0.88467 0.00003 0.00000 0.00155 0.00155 0.88622 A49 1.74670 0.00000 0.00000 -0.00130 -0.00130 1.74540 A50 1.87515 0.00004 0.00000 0.00319 0.00317 1.87832 A51 0.84520 0.00014 0.00000 0.00122 0.00122 0.84643 A52 1.34904 0.00012 0.00000 0.00200 0.00199 1.35103 A53 1.42407 -0.00007 0.00000 -0.00030 -0.00029 1.42379 A54 1.56805 -0.00004 0.00000 0.00113 0.00111 1.56916 A55 2.08643 0.00014 0.00000 -0.00402 -0.00402 2.08241 A56 0.98204 0.00006 0.00000 0.00174 0.00173 0.98378 A57 1.57049 -0.00001 0.00000 -0.00260 -0.00260 1.56789 A58 2.31540 0.00007 0.00000 0.00376 0.00374 2.31914 A59 1.29451 0.00001 0.00000 -0.00385 -0.00384 1.29068 A60 2.55104 0.00006 0.00000 -0.00102 -0.00103 2.55001 A61 1.73006 -0.00005 0.00000 0.00336 0.00336 1.73341 A62 0.92394 0.00001 0.00000 -0.00653 -0.00653 0.91741 A63 1.86761 0.00000 0.00000 -0.00031 -0.00031 1.86730 A64 2.10182 0.00004 0.00000 0.00130 0.00129 2.10311 A65 2.20033 -0.00007 0.00000 0.00077 0.00079 2.20111 A66 1.87965 0.00003 0.00000 -0.00295 -0.00295 1.87670 A67 1.74451 0.00002 0.00000 0.00042 0.00042 1.74493 A68 2.32195 0.00003 0.00000 -0.00536 -0.00535 2.31660 A69 1.56521 0.00004 0.00000 0.00286 0.00287 1.56808 A70 1.30064 0.00001 0.00000 -0.01203 -0.01202 1.28862 A71 1.86659 -0.00006 0.00000 0.00107 0.00106 1.86765 A72 2.19745 -0.00001 0.00000 0.00529 0.00522 2.20267 A73 2.10162 0.00004 0.00000 0.00202 0.00194 2.10356 A74 1.90308 -0.00003 0.00000 -0.00034 -0.00033 1.90275 A75 2.35160 -0.00002 0.00000 0.00066 0.00066 2.35225 A76 2.02848 0.00005 0.00000 -0.00033 -0.00034 2.02814 A77 1.88433 0.00020 0.00000 -0.00001 -0.00002 1.88431 A78 1.41437 -0.00007 0.00000 0.00929 0.00926 1.42363 D1 -0.57180 -0.00005 0.00000 0.01059 0.01061 -0.56119 D2 1.53513 -0.00002 0.00000 0.01068 0.01070 1.54583 D3 -2.73115 -0.00003 0.00000 0.00988 0.00989 -2.72126 D4 2.96759 0.00004 0.00000 -0.00490 -0.00491 2.96268 D5 -1.20867 0.00008 0.00000 -0.00481 -0.00481 -1.21349 D6 0.80823 0.00007 0.00000 -0.00562 -0.00562 0.80261 D7 1.19429 -0.00006 0.00000 -0.00053 -0.00053 1.19377 D8 -2.98197 -0.00003 0.00000 -0.00044 -0.00043 -2.98240 D9 -0.96506 -0.00004 0.00000 -0.00125 -0.00124 -0.96630 D10 0.59409 0.00004 0.00000 -0.00713 -0.00715 0.58695 D11 -2.71600 0.00004 0.00000 -0.00939 -0.00941 -2.72541 D12 -2.95993 -0.00004 0.00000 0.00872 0.00872 -2.95121 D13 0.01317 -0.00005 0.00000 0.00646 0.00646 0.01963 D14 -1.15161 0.00005 0.00000 0.00292 0.00293 -1.14868 D15 1.82149 0.00004 0.00000 0.00066 0.00067 1.82216 D16 -1.19941 0.00001 0.00000 0.00080 0.00080 -1.19861 D17 1.77368 0.00000 0.00000 -0.00146 -0.00147 1.77222 D18 -1.11038 0.00008 0.00000 0.00352 0.00349 -1.10689 D19 -3.05658 0.00013 0.00000 0.00310 0.00308 -3.05349 D20 0.99966 0.00005 0.00000 0.00447 0.00447 1.00413 D21 -0.94654 0.00010 0.00000 0.00405 0.00407 -0.94247 D22 0.00741 -0.00008 0.00000 -0.00857 -0.00857 -0.00115 D23 2.09861 0.00004 0.00000 -0.00833 -0.00833 2.09028 D24 -2.15357 0.00000 0.00000 -0.00849 -0.00848 -2.16205 D25 -0.81991 0.00009 0.00000 -0.00604 -0.00604 -0.82595 D26 -1.14866 0.00003 0.00000 -0.00708 -0.00707 -1.15573 D27 -2.08432 -0.00012 0.00000 -0.00779 -0.00779 -2.09211 D28 0.00687 0.00001 0.00000 -0.00755 -0.00755 -0.00068 D29 2.03788 -0.00003 0.00000 -0.00771 -0.00771 2.03017 D30 -2.91165 0.00006 0.00000 -0.00526 -0.00526 -2.91691 D31 3.04279 0.00000 0.00000 -0.00630 -0.00630 3.03649 D32 2.16739 -0.00009 0.00000 -0.00713 -0.00714 2.16026 D33 -2.02460 0.00004 0.00000 -0.00689 -0.00690 -2.03150 D34 0.00641 0.00000 0.00000 -0.00705 -0.00705 -0.00064 D35 1.34007 0.00009 0.00000 -0.00460 -0.00461 1.33546 D36 1.01132 0.00003 0.00000 -0.00564 -0.00564 1.00568 D37 1.16013 -0.00014 0.00000 -0.00568 -0.00569 1.15443 D38 -3.03187 -0.00001 0.00000 -0.00544 -0.00545 -3.03732 D39 -1.00086 -0.00005 0.00000 -0.00560 -0.00561 -1.00646 D40 0.33280 0.00004 0.00000 -0.00315 -0.00316 0.32964 D41 0.00405 -0.00002 0.00000 -0.00419 -0.00420 -0.00014 D42 -0.96368 -0.00003 0.00000 0.00967 0.00967 -0.95400 D43 2.36057 -0.00008 0.00000 0.01345 0.01344 2.37401 D44 -2.80777 0.00006 0.00000 0.00968 0.00968 -2.79809 D45 0.56049 0.00014 0.00000 0.00263 0.00263 0.56312 D46 -2.96000 -0.00013 0.00000 -0.00672 -0.00672 -2.96672 D47 -1.54617 0.00006 0.00000 0.00198 0.00198 -1.54419 D48 1.21653 -0.00022 0.00000 -0.00737 -0.00737 1.20916 D49 2.72048 0.00013 0.00000 0.00234 0.00234 2.72282 D50 -0.80001 -0.00015 0.00000 -0.00701 -0.00701 -0.80702 D51 1.55320 -0.00001 0.00000 -0.00057 -0.00059 1.55261 D52 2.64257 0.00007 0.00000 -0.00014 -0.00015 2.64242 D53 1.99784 -0.00004 0.00000 0.00402 0.00401 2.00185 D54 -0.00161 0.00000 0.00000 0.00067 0.00067 -0.00095 D55 -0.98811 0.00001 0.00000 -0.00103 -0.00103 -0.98915 D56 0.10126 0.00009 0.00000 -0.00059 -0.00059 0.10066 D57 -0.54347 -0.00002 0.00000 0.00357 0.00357 -0.53990 D58 -2.54292 0.00002 0.00000 0.00022 0.00022 -2.54270 D59 -0.58987 -0.00010 0.00000 0.00136 0.00136 -0.58851 D60 2.72115 -0.00009 0.00000 0.00258 0.00258 2.72374 D61 2.94464 0.00017 0.00000 0.01114 0.01114 2.95578 D62 -0.02752 0.00018 0.00000 0.01236 0.01236 -0.01516 D63 1.19644 -0.00003 0.00000 0.00419 0.00417 1.20062 D64 -1.77572 -0.00002 0.00000 0.00541 0.00539 -1.77032 D65 -2.00810 0.00003 0.00000 -0.00405 -0.00405 -2.01215 D66 -0.00067 0.00003 0.00000 0.00145 0.00145 0.00077 D67 -2.97423 0.00003 0.00000 0.00347 0.00346 -2.97077 D68 2.97218 0.00002 0.00000 0.00027 0.00027 2.97245 D69 -0.00138 0.00002 0.00000 0.00229 0.00228 0.00090 D70 0.80791 -0.00009 0.00000 0.00180 0.00179 0.80970 D71 -2.16565 -0.00008 0.00000 0.00381 0.00380 -2.16185 D72 -1.60051 0.00004 0.00000 0.00327 0.00328 -1.59723 D73 -2.71594 0.00002 0.00000 0.00300 0.00301 -2.71293 D74 -1.74068 0.00004 0.00000 0.00396 0.00397 -1.73671 D75 1.86540 0.00000 0.00000 0.00659 0.00660 1.87201 D76 -0.00596 0.00000 0.00000 0.00707 0.00708 0.00112 D77 -2.31799 0.00004 0.00000 0.00729 0.00730 -2.31069 D78 2.49781 -0.00002 0.00000 0.00180 0.00180 2.49961 D79 1.38238 -0.00004 0.00000 0.00153 0.00153 1.38391 D80 2.35764 -0.00002 0.00000 0.00248 0.00249 2.36013 D81 -0.31946 -0.00006 0.00000 0.00512 0.00513 -0.31434 D82 -2.19082 -0.00006 0.00000 0.00559 0.00560 -2.18522 D83 1.78033 -0.00002 0.00000 0.00582 0.00582 1.78615 D84 -1.88292 0.00006 0.00000 -0.00043 -0.00042 -1.88334 D85 -1.95032 -0.00003 0.00000 0.00192 0.00193 -1.94840 D86 -1.52034 0.00007 0.00000 0.00362 0.00363 -1.51670 D87 -2.35593 -0.00006 0.00000 0.00190 0.00191 -2.35402 D88 -2.42271 0.00002 0.00000 -0.00167 -0.00167 -2.42438 D89 0.00234 0.00001 0.00000 0.00478 0.00477 0.00711 D90 2.67853 -0.00006 0.00000 0.00829 0.00830 2.68683 D91 1.26590 0.00008 0.00000 0.00250 0.00250 1.26839 D92 1.19849 -0.00001 0.00000 0.00484 0.00485 1.20334 D93 1.62848 0.00009 0.00000 0.00655 0.00655 1.63503 D94 0.79289 -0.00004 0.00000 0.00483 0.00483 0.79772 D95 0.72610 0.00004 0.00000 0.00125 0.00125 0.72735 D96 -3.13203 0.00003 0.00000 0.00770 0.00769 -3.12434 D97 -0.45584 -0.00004 0.00000 0.01121 0.01122 -0.44462 D98 -0.00717 -0.00002 0.00000 -0.00313 -0.00312 -0.01029 D99 3.12872 -0.00004 0.00000 -0.00545 -0.00544 3.12328 D100 0.51168 0.00003 0.00000 -0.00267 -0.00266 0.50902 D101 0.52245 0.00002 0.00000 -0.00522 -0.00520 0.51725 D102 2.37346 0.00004 0.00000 -0.00296 -0.00296 2.37050 D103 -1.27555 -0.00001 0.00000 0.01405 0.01408 -1.26148 D104 0.00419 0.00001 0.00000 -0.00435 -0.00434 -0.00015 D105 0.01496 0.00000 0.00000 -0.00690 -0.00688 0.00807 D106 1.86597 0.00002 0.00000 -0.00464 -0.00464 1.86133 D107 -1.78304 -0.00003 0.00000 0.01238 0.01239 -1.77065 D108 -0.44215 -0.00009 0.00000 -0.00402 -0.00401 -0.44616 D109 -0.43139 -0.00010 0.00000 -0.00656 -0.00654 -0.43794 D110 1.41962 -0.00008 0.00000 -0.00431 -0.00430 1.41532 D111 -2.22939 -0.00013 0.00000 0.01271 0.01273 -2.21666 D112 -0.00255 0.00003 0.00000 -0.00603 -0.00604 -0.00859 D113 0.00822 0.00001 0.00000 -0.00858 -0.00858 -0.00036 D114 1.85923 0.00003 0.00000 -0.00632 -0.00634 1.85289 D115 -1.78978 -0.00002 0.00000 0.01069 0.01070 -1.77908 D116 0.90354 0.00003 0.00000 -0.00194 -0.00193 0.90161 D117 0.91430 0.00002 0.00000 -0.00449 -0.00447 0.90983 D118 2.76532 0.00004 0.00000 -0.00223 -0.00223 2.76309 D119 -0.88370 -0.00001 0.00000 0.01478 0.01481 -0.86889 D120 -1.85862 0.00000 0.00000 -0.00407 -0.00407 -1.86268 D121 -1.84786 -0.00002 0.00000 -0.00662 -0.00660 -1.85446 D122 0.00316 0.00001 0.00000 -0.00436 -0.00436 -0.00120 D123 2.63733 -0.00005 0.00000 0.01265 0.01267 2.65001 D124 1.78222 0.00004 0.00000 -0.00800 -0.00800 1.77422 D125 1.79298 0.00002 0.00000 -0.01054 -0.01053 1.78244 D126 -2.63919 0.00004 0.00000 -0.00829 -0.00829 -2.64749 D127 -0.00502 -0.00001 0.00000 0.00873 0.00874 0.00372 D128 1.94870 0.00001 0.00000 -0.00011 -0.00011 1.94858 D129 -1.20166 -0.00001 0.00000 -0.00158 -0.00159 -1.20325 D130 2.35514 0.00002 0.00000 -0.00167 -0.00166 2.35348 D131 -0.79522 0.00001 0.00000 -0.00314 -0.00314 -0.79836 D132 -0.00768 -0.00002 0.00000 0.00261 0.00261 -0.00508 D133 3.12514 -0.00003 0.00000 0.00114 0.00113 3.12628 D134 -2.67533 0.00005 0.00000 -0.01445 -0.01443 -2.68976 D135 0.45749 0.00003 0.00000 -0.01592 -0.01590 0.44159 D136 -0.89564 -0.00007 0.00000 0.00090 0.00088 -0.89476 D137 1.41449 -0.00003 0.00000 -0.01312 -0.01318 1.40131 D138 -2.29634 -0.00011 0.00000 0.00591 0.00590 -2.29045 D139 0.00914 0.00002 0.00000 0.00040 0.00039 0.00954 D140 -3.12551 0.00004 0.00000 0.00155 0.00156 -3.12396 Item Value Threshold Converged? Maximum Force 0.000687 0.000450 NO RMS Force 0.000111 0.000300 YES Maximum Displacement 0.018632 0.001800 NO RMS Displacement 0.003893 0.001200 NO Predicted change in Energy=-4.895937D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.321682 1.348056 0.293773 2 6 0 -2.405865 0.747209 -0.533568 3 6 0 -2.393871 -0.775700 -0.539781 4 6 0 -1.299019 -1.366006 0.281699 5 6 0 -0.859306 -0.708594 1.428710 6 6 0 -0.870574 0.688430 1.434597 7 1 0 -1.177534 2.436290 0.193196 8 1 0 -3.388043 1.105890 -0.115367 9 1 0 -3.369881 -1.153282 -0.123951 10 1 0 -1.140703 -2.451805 0.174784 11 1 0 -0.365662 -1.263691 2.240871 12 1 0 -0.385182 1.244671 2.250960 13 1 0 -2.348046 1.134902 -1.585340 14 1 0 -2.330694 -1.153827 -1.594735 15 6 0 1.472471 -1.129127 -0.227111 16 6 0 0.288030 -0.699031 -1.021065 17 6 0 0.279334 0.709457 -1.017102 18 6 0 1.456947 1.150023 -0.219611 19 8 0 2.147268 0.013381 0.246303 20 1 0 -0.118247 -1.343580 -1.804776 21 1 0 -0.137249 1.354548 -1.794585 22 8 0 1.929108 2.232055 0.090450 23 8 0 1.959241 -2.206938 0.074877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490289 0.000000 3 C 2.520861 1.522968 0.000000 4 C 2.714183 2.521001 1.490635 0.000000 5 C 2.394094 2.891667 2.496868 1.393259 0.000000 6 C 1.392869 2.496847 2.891761 2.394462 1.397083 7 H 1.102337 2.211329 3.511924 3.805265 3.393827 8 H 2.120351 1.126152 2.169996 3.260667 3.474340 9 H 3.259802 2.170018 1.126090 2.120914 2.985212 10 H 3.806029 3.512276 2.211416 1.102476 2.165710 11 H 3.395053 3.987939 3.476175 2.172551 1.100646 12 H 2.172166 3.476237 3.988103 3.395397 2.171666 13 H 2.151725 1.122441 2.178461 3.292542 3.833969 14 H 3.293021 2.178455 1.122452 2.151832 3.391819 15 C 3.770285 4.319264 3.895032 2.827748 2.890636 16 C 2.917283 3.096180 2.725822 2.158883 2.705156 17 C 2.165514 2.728648 3.095085 2.913010 3.047846 18 C 2.832589 3.896427 4.317374 3.765245 3.396536 19 O 3.717152 4.677362 4.675737 3.712257 3.310411 20 H 3.618987 3.349711 2.664801 2.397520 3.377544 21 H 2.400867 2.665641 3.347361 3.614149 3.894554 22 O 3.374971 4.624517 5.303954 4.837708 4.267741 23 O 4.842557 5.305783 4.623401 3.371380 3.467291 6 7 8 9 10 6 C 0.000000 7 H 2.165713 0.000000 8 H 2.985685 2.598370 0.000000 9 H 3.473833 4.218056 2.259261 0.000000 10 H 3.394286 4.888268 4.218047 2.597045 0.000000 11 H 2.171587 4.306038 4.505725 3.824906 2.506196 12 H 1.100662 2.506426 3.825695 4.505421 4.306420 13 H 3.391501 2.495375 1.800904 2.900964 4.173748 14 H 3.834412 4.173178 2.900489 1.800865 2.496402 15 C 3.399213 4.462217 5.350924 4.843512 2.956294 16 C 3.049211 3.667771 4.194227 3.793610 2.558036 17 C 2.708054 2.563052 3.797359 4.193362 3.664788 18 C 2.892547 2.960639 4.846313 5.349079 4.458307 19 O 3.312869 4.114318 5.653675 5.651294 4.110110 20 H 3.897255 4.404702 4.421037 3.665312 2.488420 21 H 3.377735 2.490709 3.667324 4.419291 4.401551 22 O 3.468101 3.115043 5.438998 6.291722 5.600839 23 O 4.270814 5.604723 6.293208 5.435924 3.111204 11 12 13 14 15 11 H 0.000000 12 H 2.508458 0.000000 13 H 4.931833 4.310694 0.000000 14 H 4.311066 4.932260 2.288814 0.000000 15 C 3.080223 3.902131 4.644024 4.041667 0.000000 16 C 3.374371 3.864886 3.260462 2.719128 1.489378 17 C 3.863123 3.377612 2.721584 3.258487 2.329819 18 C 3.898961 3.083200 4.042699 4.641651 2.279215 19 O 3.453119 3.456592 4.982024 4.980355 1.408827 20 H 4.053992 4.818640 3.341112 2.230481 2.250645 21 H 4.815833 4.054625 2.231512 3.338126 3.349151 22 O 4.702183 3.316425 4.722929 5.696487 3.406891 23 O 3.314576 4.705875 5.698853 4.722308 1.220581 16 17 18 19 20 16 C 0.000000 17 C 1.408521 0.000000 18 C 2.329742 1.488914 0.000000 19 O 2.360194 2.360062 1.409104 0.000000 20 H 1.093027 2.234606 3.348439 3.343774 0.000000 21 H 2.235259 1.092778 2.250297 3.344095 2.698214 22 O 3.538342 2.503344 1.220601 2.234816 4.535274 23 O 2.503561 3.538343 3.407083 2.234850 2.931627 21 22 23 21 H 0.000000 22 O 2.931417 0.000000 23 O 4.535895 4.439123 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 -1.306695 1.356606 0.297720 2 6 0 -2.402971 0.758561 -0.515596 3 6 0 -2.399619 -0.764403 -0.515654 4 6 0 -1.299442 -1.357568 0.296602 5 6 0 -0.843874 -0.698005 1.436165 6 6 0 -0.847213 0.699074 1.436409 7 1 0 -1.157499 2.443586 0.191133 8 1 0 -3.378616 1.124506 -0.088490 9 1 0 -3.373267 -1.134749 -0.087948 10 1 0 -1.148386 -2.444673 0.192494 11 1 0 -0.344763 -1.252587 2.245330 12 1 0 -0.350052 1.255865 2.245280 13 1 0 -2.354147 1.141642 -1.569512 14 1 0 -2.349783 -1.147168 -1.569650 15 6 0 1.467776 -1.138487 -0.242532 16 6 0 0.277407 -0.704909 -1.025653 17 6 0 0.276683 0.703611 -1.027408 18 6 0 1.465165 1.140726 -0.244269 19 8 0 2.153985 0.002089 0.218985 20 1 0 -0.140795 -1.350323 -1.802347 21 1 0 -0.144497 1.347888 -1.803085 22 8 0 1.946677 2.221314 0.056303 23 8 0 1.951651 -2.217806 0.058722 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577480 0.8584183 0.6511785 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 468.6506437527 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=899243. SCF Done: E(RAM1) = -0.515033176394E-01 A.U. after 14 cycles Convg = 0.3543D-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 0.000180939 0.000089344 -0.000149972 2 6 -0.000117913 -0.000041175 -0.000021153 3 6 -0.000012110 -0.000004351 -0.000003862 4 6 -0.000155470 -0.000125813 0.000122865 5 6 0.000020392 -0.000168220 -0.000012832 6 6 0.000107387 0.000123349 -0.000018939 7 1 -0.000019511 0.000013093 0.000033891 8 1 -0.000001846 -0.000007765 -0.000006484 9 1 0.000009083 0.000005486 0.000021026 10 1 0.000017695 0.000042257 -0.000005066 11 1 -0.000041682 -0.000023741 0.000003652 12 1 -0.000051379 0.000002096 0.000019658 13 1 0.000002534 -0.000002109 0.000000812 14 1 -0.000013748 0.000011795 0.000005170 15 6 0.000041324 -0.000030367 0.000018876 16 6 0.000058806 0.000045048 -0.000130294 17 6 -0.000133258 0.000007874 0.000162253 18 6 0.000107476 0.000068637 0.000043645 19 8 0.000023732 0.000019524 -0.000015514 20 1 0.000035336 -0.000001839 -0.000012161 21 1 -0.000018690 -0.000009312 -0.000050153 22 8 -0.000019541 -0.000036233 -0.000006274 23 8 -0.000019555 0.000022422 0.000000856 ------------------------------------------------------------------- Cartesian Forces: Max 0.000180939 RMS 0.000065567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000155073 RMS 0.000019056 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 --- -0.03912 0.00044 0.00167 0.00377 0.00477 Eigenvalues --- 0.00593 0.00629 0.00710 0.00839 0.00874 Eigenvalues --- 0.00935 0.01242 0.01325 0.01382 0.01387 Eigenvalues --- 0.01691 0.01792 0.01919 0.02107 0.02326 Eigenvalues --- 0.02480 0.02518 0.02534 0.02627 0.03128 Eigenvalues --- 0.03315 0.04663 0.04840 0.05040 0.05624 Eigenvalues --- 0.05809 0.06622 0.07484 0.08342 0.09791 Eigenvalues --- 0.10940 0.11008 0.13370 0.15950 0.19891 Eigenvalues --- 0.21005 0.23519 0.25416 0.26558 0.27296 Eigenvalues --- 0.28523 0.29783 0.31621 0.32543 0.33397 Eigenvalues --- 0.33760 0.34346 0.35191 0.35945 0.36522 Eigenvalues --- 0.38661 0.38959 0.41691 0.45824 0.55373 Eigenvalues --- 0.64988 1.17401 1.18154 Eigenvectors required to have negative eigenvalues: R4 R17 R23 R24 R5 1 0.37376 0.36470 0.23243 0.21357 0.18346 R13 R21 R18 D59 A55 1 0.16084 0.15640 0.15030 0.13258 -0.12922 RFO step: Lambda0=6.156737759D-10 Lambda=-3.24806576D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00104709 RMS(Int)= 0.00000216 Iteration 2 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000114 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81624 0.00009 0.00000 0.00052 0.00052 2.81676 R2 2.63214 0.00003 0.00000 0.00043 0.00043 2.63257 R3 2.08312 0.00000 0.00000 0.00009 0.00009 2.08320 R4 4.09223 -0.00005 0.00000 -0.00715 -0.00715 4.08508 R5 4.53698 -0.00003 0.00000 -0.00413 -0.00413 4.53285 R6 2.87799 0.00002 0.00000 0.00000 0.00000 2.87799 R7 2.12812 0.00000 0.00000 -0.00008 -0.00008 2.12803 R8 2.12111 0.00000 0.00000 -0.00001 -0.00001 2.12109 R9 5.03733 0.00001 0.00000 0.00061 0.00061 5.03794 R10 2.81689 0.00001 0.00000 -0.00023 -0.00023 2.81666 R11 2.12800 0.00000 0.00000 0.00006 0.00006 2.12806 R12 2.12113 0.00000 0.00000 -0.00005 -0.00005 2.12108 R13 5.15106 0.00002 0.00000 0.00380 0.00379 5.15485 R14 5.03574 0.00001 0.00000 0.00088 0.00088 5.03662 R15 2.63288 -0.00002 0.00000 -0.00041 -0.00042 2.63246 R16 2.08338 -0.00005 0.00000 -0.00024 -0.00024 2.08314 R17 4.07970 0.00006 0.00000 0.00744 0.00744 4.08714 R18 4.53066 0.00003 0.00000 0.00420 0.00420 4.53486 R19 2.64010 0.00016 0.00000 0.00022 0.00022 2.64032 R20 2.07992 0.00000 0.00000 -0.00003 -0.00003 2.07989 R21 5.11200 0.00001 0.00000 0.00341 0.00341 5.11541 R22 2.07995 -0.00001 0.00000 -0.00006 -0.00006 2.07989 R23 4.84347 -0.00001 0.00000 -0.00510 -0.00510 4.83837 R24 4.83399 0.00003 0.00000 0.00562 0.00562 4.83960 R25 5.13841 0.00001 0.00000 0.00461 0.00461 5.14302 R26 2.81452 0.00004 0.00000 -0.00040 -0.00040 2.81412 R27 2.66230 0.00003 0.00000 0.00031 0.00031 2.66261 R28 2.30656 -0.00003 0.00000 -0.00002 -0.00002 2.30655 R29 2.66172 0.00003 0.00000 -0.00003 -0.00003 2.66169 R30 2.06552 -0.00001 0.00000 -0.00024 -0.00025 2.06528 R31 2.81364 0.00009 0.00000 0.00069 0.00069 2.81433 R32 2.06505 0.00005 0.00000 0.00032 0.00032 2.06537 R33 2.66282 0.00000 0.00000 -0.00031 -0.00031 2.66251 R34 2.30660 -0.00004 0.00000 -0.00007 -0.00007 2.30653 A1 2.09368 -0.00003 0.00000 -0.00066 -0.00066 2.09301 A2 2.02918 0.00002 0.00000 -0.00020 -0.00020 2.02897 A3 1.65380 0.00001 0.00000 0.00162 0.00162 1.65542 A4 2.09427 0.00000 0.00000 -0.00041 -0.00042 2.09385 A5 1.68777 0.00000 0.00000 0.00095 0.00095 1.68872 A6 2.15788 0.00001 0.00000 0.00148 0.00148 2.15937 A7 1.42372 0.00002 0.00000 0.00022 0.00022 1.42394 A8 1.98198 0.00000 0.00000 0.00001 0.00001 1.98199 A9 1.87541 0.00002 0.00000 0.00013 0.00013 1.87554 A10 1.92141 -0.00001 0.00000 -0.00019 -0.00019 1.92122 A11 1.90379 -0.00001 0.00000 0.00002 0.00002 1.90381 A12 1.91895 0.00000 0.00000 -0.00006 -0.00006 1.91888 A13 1.79179 0.00001 0.00000 0.00220 0.00219 1.79398 A14 1.85760 0.00000 0.00000 0.00011 0.00011 1.85771 A15 2.57804 0.00000 0.00000 -0.00203 -0.00203 2.57601 A16 0.96937 0.00000 0.00000 0.00009 0.00009 0.96946 A17 1.98180 0.00003 0.00000 0.00016 0.00016 1.98196 A18 1.90388 0.00001 0.00000 0.00001 0.00001 1.90389 A19 1.91893 -0.00002 0.00000 -0.00004 -0.00004 1.91889 A20 1.55114 0.00000 0.00000 -0.00192 -0.00192 1.54922 A21 1.79441 -0.00001 0.00000 -0.00240 -0.00240 1.79201 A22 1.87582 -0.00002 0.00000 -0.00042 -0.00041 1.87540 A23 1.92113 0.00000 0.00000 0.00024 0.00023 1.92136 A24 1.85760 0.00000 0.00000 0.00003 0.00003 1.85763 A25 2.75817 0.00000 0.00000 0.00164 0.00164 2.75981 A26 2.57546 0.00000 0.00000 0.00235 0.00234 2.57781 A27 0.96913 0.00000 0.00000 0.00058 0.00058 0.96971 A28 2.09282 0.00001 0.00000 0.00015 0.00015 2.09297 A29 2.02868 0.00001 0.00000 0.00050 0.00050 2.02918 A30 2.09351 -0.00001 0.00000 0.00048 0.00048 2.09399 A31 2.16109 -0.00002 0.00000 -0.00181 -0.00181 2.15928 A32 1.42437 0.00001 0.00000 0.00014 0.00014 1.42451 A33 2.06321 -0.00001 0.00000 0.00003 0.00003 2.06324 A34 2.10721 0.00000 0.00000 -0.00002 -0.00002 2.10719 A35 2.09997 0.00001 0.00000 0.00015 0.00015 2.10012 A36 1.57450 -0.00003 0.00000 -0.00185 -0.00185 1.57264 A37 2.07121 0.00001 0.00000 0.00131 0.00131 2.07252 A38 2.06316 0.00000 0.00000 0.00010 0.00010 2.06327 A39 2.10713 0.00000 0.00000 0.00000 0.00000 2.10713 A40 2.10008 0.00000 0.00000 0.00006 0.00006 2.10015 A41 1.90271 0.00001 0.00000 -0.00001 -0.00001 1.90271 A42 2.35186 -0.00001 0.00000 0.00021 0.00021 2.35207 A43 2.02857 0.00000 0.00000 -0.00020 -0.00020 2.02837 A44 0.95539 0.00000 0.00000 -0.00080 -0.00080 0.95459 A45 0.86144 -0.00001 0.00000 -0.00079 -0.00079 0.86066 A46 2.31883 0.00000 0.00000 -0.00068 -0.00068 2.31815 A47 1.59235 0.00000 0.00000 -0.00013 -0.00013 1.59223 A48 0.88622 0.00000 0.00000 -0.00109 -0.00108 0.88514 A49 1.74540 0.00000 0.00000 -0.00025 -0.00025 1.74515 A50 1.87832 0.00001 0.00000 -0.00081 -0.00081 1.87751 A51 0.84643 -0.00002 0.00000 -0.00079 -0.00079 0.84563 A52 1.35103 -0.00001 0.00000 -0.00131 -0.00131 1.34972 A53 1.42379 0.00000 0.00000 0.00037 0.00037 1.42416 A54 1.56916 0.00002 0.00000 -0.00090 -0.00090 1.56826 A55 2.08241 -0.00001 0.00000 -0.00159 -0.00159 2.08083 A56 0.98378 -0.00001 0.00000 -0.00130 -0.00130 0.98248 A57 1.56789 0.00001 0.00000 -0.00032 -0.00032 1.56757 A58 2.31914 -0.00001 0.00000 -0.00139 -0.00139 2.31775 A59 1.29068 0.00000 0.00000 -0.00053 -0.00053 1.29015 A60 2.55001 0.00001 0.00000 -0.00166 -0.00166 2.54835 A61 1.73341 0.00000 0.00000 0.00077 0.00077 1.73418 A62 0.91741 0.00000 0.00000 -0.00115 -0.00115 0.91626 A63 1.86730 -0.00001 0.00000 0.00024 0.00024 1.86754 A64 2.10311 0.00001 0.00000 0.00033 0.00033 2.10344 A65 2.20111 0.00000 0.00000 0.00063 0.00063 2.20174 A66 1.87670 0.00002 0.00000 0.00094 0.00094 1.87764 A67 1.74493 0.00000 0.00000 0.00118 0.00118 1.74611 A68 2.31660 0.00002 0.00000 0.00141 0.00141 2.31801 A69 1.56808 0.00000 0.00000 0.00105 0.00105 1.56913 A70 1.28862 0.00001 0.00000 0.00065 0.00065 1.28927 A71 1.86765 0.00000 0.00000 -0.00024 -0.00024 1.86742 A72 2.20267 -0.00003 0.00000 -0.00105 -0.00105 2.20162 A73 2.10356 0.00002 0.00000 -0.00032 -0.00032 2.10324 A74 1.90275 -0.00001 0.00000 -0.00003 -0.00003 1.90272 A75 2.35225 0.00001 0.00000 -0.00025 -0.00025 2.35200 A76 2.02814 0.00001 0.00000 0.00028 0.00028 2.02842 A77 1.88431 0.00001 0.00000 0.00004 0.00004 1.88434 A78 1.42363 0.00000 0.00000 -0.00136 -0.00136 1.42227 D1 -0.56119 -0.00001 0.00000 -0.00060 -0.00060 -0.56178 D2 1.54583 0.00000 0.00000 -0.00048 -0.00048 1.54535 D3 -2.72126 0.00000 0.00000 -0.00038 -0.00037 -2.72163 D4 2.96268 0.00002 0.00000 0.00303 0.00303 2.96571 D5 -1.21349 0.00002 0.00000 0.00315 0.00315 -1.21034 D6 0.80261 0.00002 0.00000 0.00325 0.00325 0.80586 D7 1.19377 -0.00001 0.00000 0.00136 0.00136 1.19513 D8 -2.98240 -0.00001 0.00000 0.00148 0.00148 -2.98092 D9 -0.96630 -0.00001 0.00000 0.00159 0.00159 -0.96472 D10 0.58695 -0.00001 0.00000 0.00095 0.00095 0.58790 D11 -2.72541 0.00001 0.00000 0.00205 0.00205 -2.72336 D12 -2.95121 -0.00002 0.00000 -0.00277 -0.00277 -2.95397 D13 0.01963 -0.00001 0.00000 -0.00167 -0.00167 0.01796 D14 -1.14868 0.00000 0.00000 -0.00138 -0.00138 -1.15006 D15 1.82216 0.00001 0.00000 -0.00028 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-0.00064 0.00000 0.00000 -0.00025 -0.00025 -0.00089 D35 1.33546 0.00000 0.00000 -0.00038 -0.00038 1.33508 D36 1.00568 0.00000 0.00000 -0.00032 -0.00032 1.00535 D37 1.15443 0.00000 0.00000 -0.00057 -0.00057 1.15386 D38 -3.03732 0.00000 0.00000 -0.00099 -0.00099 -3.03831 D39 -1.00646 0.00000 0.00000 -0.00097 -0.00097 -1.00743 D40 0.32964 0.00000 0.00000 -0.00110 -0.00110 0.32854 D41 -0.00014 0.00000 0.00000 -0.00104 -0.00104 -0.00119 D42 -0.95400 -0.00001 0.00000 0.00019 0.00019 -0.95381 D43 2.37401 -0.00001 0.00000 -0.00188 -0.00188 2.37213 D44 -2.79809 0.00000 0.00000 0.00169 0.00169 -2.79640 D45 0.56312 0.00000 0.00000 -0.00028 -0.00028 0.56284 D46 -2.96672 0.00002 0.00000 0.00292 0.00292 -2.96380 D47 -1.54419 -0.00002 0.00000 -0.00010 -0.00011 -1.54429 D48 1.20916 0.00001 0.00000 0.00310 0.00310 1.21226 D49 2.72282 -0.00001 0.00000 -0.00003 -0.00003 2.72279 D50 -0.80702 0.00001 0.00000 0.00317 0.00317 -0.80385 D51 1.55261 0.00004 0.00000 0.00120 0.00120 1.55381 D52 2.64242 0.00002 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-0.00032 0.80938 D71 -2.16185 -0.00001 0.00000 -0.00141 -0.00141 -2.16326 D72 -1.59723 0.00000 0.00000 -0.00085 -0.00085 -1.59808 D73 -2.71293 0.00000 0.00000 -0.00056 -0.00056 -2.71349 D74 -1.73671 -0.00001 0.00000 -0.00140 -0.00140 -1.73811 D75 1.87201 -0.00002 0.00000 0.00001 0.00001 1.87202 D76 0.00112 -0.00001 0.00000 -0.00035 -0.00035 0.00077 D77 -2.31069 -0.00002 0.00000 0.00036 0.00036 -2.31034 D78 2.49961 0.00000 0.00000 -0.00030 -0.00030 2.49932 D79 1.38391 0.00000 0.00000 0.00000 0.00000 1.38391 D80 2.36013 0.00000 0.00000 -0.00084 -0.00084 2.35929 D81 -0.31434 -0.00002 0.00000 0.00057 0.00057 -0.31377 D82 -2.18522 -0.00001 0.00000 0.00021 0.00021 -2.18502 D83 1.78615 -0.00002 0.00000 0.00091 0.00091 1.78706 D84 -1.88334 0.00000 0.00000 -0.00085 -0.00084 -1.88419 D85 -1.94840 -0.00001 0.00000 -0.00029 -0.00029 -1.94869 D86 -1.51670 -0.00002 0.00000 -0.00033 -0.00033 -1.51703 D87 -2.35402 0.00000 0.00000 0.00037 0.00037 -2.35365 D88 -2.42438 0.00001 0.00000 -0.00037 -0.00037 -2.42475 D89 0.00711 0.00000 0.00000 -0.00121 -0.00121 0.00590 D90 2.68683 -0.00001 0.00000 0.00126 0.00126 2.68808 D91 1.26839 0.00000 0.00000 -0.00080 -0.00080 1.26759 D92 1.20334 -0.00001 0.00000 -0.00025 -0.00025 1.20309 D93 1.63503 -0.00002 0.00000 -0.00029 -0.00029 1.63474 D94 0.79772 0.00000 0.00000 0.00041 0.00041 0.79813 D95 0.72735 0.00001 0.00000 -0.00033 -0.00033 0.72703 D96 -3.12434 0.00000 0.00000 -0.00116 -0.00116 -3.12550 D97 -0.44462 0.00000 0.00000 0.00130 0.00130 -0.44332 D98 -0.01029 0.00000 0.00000 0.00088 0.00088 -0.00941 D99 3.12328 0.00000 0.00000 0.00085 0.00085 3.12412 D100 0.50902 0.00000 0.00000 -0.00132 -0.00132 0.50770 D101 0.51725 0.00000 0.00000 -0.00184 -0.00184 0.51540 D102 2.37050 0.00001 0.00000 0.00029 0.00029 2.37079 D103 -1.26148 0.00000 0.00000 -0.00309 -0.00309 -1.26456 D104 -0.00015 0.00000 0.00000 -0.00112 -0.00112 -0.00127 D105 0.00807 0.00000 0.00000 -0.00163 -0.00163 0.00644 D106 1.86133 0.00001 0.00000 0.00050 0.00050 1.86183 D107 -1.77065 0.00000 0.00000 -0.00288 -0.00288 -1.77353 D108 -0.44616 0.00000 0.00000 -0.00050 -0.00050 -0.44666 D109 -0.43794 0.00000 0.00000 -0.00101 -0.00101 -0.43895 D110 1.41532 0.00001 0.00000 0.00112 0.00112 1.41644 D111 -2.21666 0.00000 0.00000 -0.00226 -0.00226 -2.21892 D112 -0.00859 0.00000 0.00000 -0.00164 -0.00164 -0.01022 D113 -0.00036 0.00000 0.00000 -0.00215 -0.00215 -0.00252 D114 1.85289 0.00001 0.00000 -0.00002 -0.00002 1.85287 D115 -1.77908 0.00000 0.00000 -0.00340 -0.00340 -1.78248 D116 0.90161 -0.00001 0.00000 -0.00201 -0.00201 0.89960 D117 0.90983 -0.00001 0.00000 -0.00253 -0.00253 0.90730 D118 2.76309 0.00001 0.00000 -0.00039 -0.00040 2.76269 D119 -0.86889 0.00000 0.00000 -0.00377 -0.00377 -0.87266 D120 -1.86268 -0.00001 0.00000 -0.00059 -0.00060 -1.86328 D121 -1.85446 0.00000 0.00000 -0.00111 -0.00111 -1.85557 D122 -0.00120 0.00001 0.00000 0.00102 0.00102 -0.00018 D123 2.65001 0.00000 0.00000 -0.00236 -0.00236 2.64765 D124 1.77422 -0.00001 0.00000 -0.00313 -0.00313 1.77109 D125 1.78244 0.00000 0.00000 -0.00364 -0.00365 1.77880 D126 -2.64749 0.00001 0.00000 -0.00151 -0.00151 -2.64900 D127 0.00372 0.00000 0.00000 -0.00489 -0.00489 -0.00117 D128 1.94858 0.00002 0.00000 0.00090 0.00090 1.94949 D129 -1.20325 0.00001 0.00000 0.00089 0.00089 -1.20236 D130 2.35348 0.00001 0.00000 0.00140 0.00140 2.35487 D131 -0.79836 0.00001 0.00000 0.00138 0.00138 -0.79697 D132 -0.00508 -0.00001 0.00000 -0.00052 -0.00052 -0.00560 D133 3.12628 -0.00001 0.00000 -0.00053 -0.00053 3.12574 D134 -2.68976 0.00002 0.00000 0.00288 0.00288 -2.68688 D135 0.44159 0.00001 0.00000 0.00286 0.00286 0.44445 D136 -0.89476 -0.00002 0.00000 -0.00045 -0.00045 -0.89521 D137 1.40131 0.00000 0.00000 0.00153 0.00153 1.40284 D138 -2.29045 -0.00002 0.00000 -0.00228 -0.00228 -2.29273 D139 0.00954 0.00000 0.00000 -0.00024 -0.00024 0.00929 D140 -3.12396 0.00001 0.00000 -0.00023 -0.00023 -3.12418 Item Value Threshold Converged? Maximum Force 0.000155 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.004009 0.001800 NO RMS Displacement 0.001047 0.001200 YES Predicted change in Energy=-1.623703D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.320007 1.347287 0.292032 2 6 0 -2.405322 0.746477 -0.534347 3 6 0 -2.394840 -0.776447 -0.538875 4 6 0 -1.300759 -1.367099 0.283160 5 6 0 -0.860037 -0.709108 1.429184 6 6 0 -0.870103 0.688045 1.433833 7 1 0 -1.176941 2.435785 0.192255 8 1 0 -3.387005 1.106600 -0.116342 9 1 0 -3.371086 -1.152621 -0.122234 10 1 0 -1.141386 -2.452548 0.175579 11 1 0 -0.367431 -1.264049 2.242062 12 1 0 -0.385640 1.244624 2.250477 13 1 0 -2.347245 1.132878 -1.586574 14 1 0 -2.332431 -1.155761 -1.593422 15 6 0 1.473050 -1.128474 -0.228552 16 6 0 0.288727 -0.697677 -1.021905 17 6 0 0.279147 0.710784 -1.015882 18 6 0 1.457538 1.150701 -0.218502 19 8 0 2.148252 0.013725 0.245519 20 1 0 -0.118754 -1.341827 -1.805139 21 1 0 -0.136242 1.355939 -1.794185 22 8 0 1.929517 2.232550 0.092331 23 8 0 1.959841 -2.206454 0.072755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490565 0.000000 3 C 2.521095 1.522967 0.000000 4 C 2.714468 2.521028 1.490512 0.000000 5 C 2.394462 2.891728 2.496681 1.393039 0.000000 6 C 1.393098 2.496807 2.891563 2.394395 1.397197 7 H 1.102384 2.211477 3.512302 3.805984 3.394226 8 H 2.120656 1.126108 2.169975 3.260554 3.474337 9 H 3.260074 2.170048 1.126123 2.120519 2.984790 10 H 3.805813 3.512163 2.211540 1.102349 2.165702 11 H 3.395452 3.987940 3.475882 2.172330 1.100632 12 H 2.172346 3.475991 3.987743 3.395419 2.171783 13 H 2.151825 1.122435 2.178408 3.292556 3.833993 14 H 3.293204 2.178408 1.122428 2.151877 3.391695 15 C 3.768497 4.318648 3.896254 2.830691 2.892621 16 C 2.914847 3.095350 2.727830 2.162819 2.706959 17 C 2.161729 2.727550 3.096708 2.915684 3.048308 18 C 2.830909 3.896774 4.319416 3.768180 3.397780 19 O 3.716097 4.677623 4.677535 3.715342 3.312605 20 H 3.615587 3.347286 2.665267 2.399744 3.377970 21 H 2.398682 2.665963 3.350245 3.617513 3.895948 22 O 3.373867 4.625146 5.305898 4.840307 4.268740 23 O 4.840926 5.305000 4.624096 3.373471 3.468956 6 7 8 9 10 6 C 0.000000 7 H 2.165701 0.000000 8 H 2.985470 2.597373 0.000000 9 H 3.473372 4.217799 2.259284 0.000000 10 H 3.394130 4.888490 4.218478 2.598089 0.000000 11 H 2.171770 4.306482 4.505539 3.824168 2.506369 12 H 1.100632 2.506252 3.824798 4.504379 4.306440 13 H 3.391561 2.496279 1.800937 2.901042 4.173076 14 H 3.834358 4.174087 2.900374 1.800891 2.495919 15 C 3.399063 4.461331 5.350541 4.845363 2.958339 16 C 3.048567 3.666191 4.193622 3.796131 2.561007 17 C 2.705993 2.560355 3.795592 4.194650 3.666628 18 C 2.891742 2.959838 4.845821 5.350716 4.460168 19 O 3.313196 4.114137 5.653706 5.653202 4.112068 20 H 3.895619 4.402237 4.419083 3.666829 2.490526 21 H 3.377090 2.488988 3.666713 4.421822 4.403959 22 O 3.467420 3.114703 5.438449 6.292998 5.602456 23 O 4.270743 5.603933 6.292921 5.437589 3.112674 11 12 13 14 15 11 H 0.000000 12 H 2.508753 0.000000 13 H 4.931874 4.310840 0.000000 14 H 4.310904 4.932282 2.288698 0.000000 15 C 3.083778 3.902807 4.642477 4.042932 0.000000 16 C 3.377100 3.864685 3.258547 2.721569 1.489166 17 C 3.864225 3.375800 2.720623 3.261577 2.329841 18 C 3.900757 3.082528 4.043304 4.644786 2.279249 19 O 3.456524 3.457684 4.981823 4.982562 1.408992 20 H 4.055580 4.817569 3.337381 2.231549 2.250552 21 H 4.817580 4.053872 2.231903 3.342483 3.348632 22 O 4.703565 3.315651 4.724267 5.699704 3.407024 23 O 3.318165 4.706771 5.696974 4.722680 1.220571 16 17 18 19 20 16 C 0.000000 17 C 1.408507 0.000000 18 C 2.329824 1.489277 0.000000 19 O 2.360147 2.360207 1.408941 0.000000 20 H 1.092897 2.234829 3.348851 3.343954 0.000000 21 H 2.234806 1.092945 2.250563 3.343777 2.697845 22 O 3.538354 2.503524 1.220566 2.234838 4.535634 23 O 2.503460 3.538381 3.406997 2.234847 2.931659 21 22 23 21 H 0.000000 22 O 2.931681 0.000000 23 O 4.535381 4.439151 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 -1.303548 1.357474 0.295552 2 6 0 -2.401588 0.760695 -0.516820 3 6 0 -2.401679 -0.762270 -0.514825 4 6 0 -1.303155 -1.356993 0.298301 5 6 0 -0.845913 -0.697182 1.436782 6 6 0 -0.846273 0.700014 1.435451 7 1 0 -1.154015 2.444513 0.189546 8 1 0 -3.376325 1.129426 -0.090155 9 1 0 -3.376083 -1.129855 -0.086374 10 1 0 -1.152422 -2.443975 0.193788 11 1 0 -0.348665 -1.252051 2.246878 12 1 0 -0.349446 1.256701 2.244557 13 1 0 -2.351868 1.142174 -1.571269 14 1 0 -2.352945 -1.146522 -1.568305 15 6 0 1.466724 -1.139863 -0.243395 16 6 0 0.277160 -0.704240 -1.026201 17 6 0 0.277379 0.704267 -1.026212 18 6 0 1.467071 1.139386 -0.243109 19 8 0 2.154734 -0.000370 0.218618 20 1 0 -0.142946 -1.348887 -1.802323 21 1 0 -0.141673 1.348958 -1.802935 22 8 0 1.949747 2.219247 0.058062 23 8 0 1.949184 -2.219904 0.057502 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577794 0.8581475 0.6509894 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 468.6262745377 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=899243. SCF Done: E(RAM1) = -0.515047317413E-01 A.U. after 11 cycles Convg = 0.8150D-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 -0.000018687 0.000008256 0.000001126 2 6 0.000002932 0.000001961 0.000004417 3 6 -0.000010735 -0.000004096 -0.000002254 4 6 0.000030976 0.000003829 -0.000054769 5 6 0.000012565 -0.000013628 0.000012969 6 6 0.000003561 0.000019743 0.000007207 7 1 0.000003307 -0.000007808 0.000000365 8 1 0.000000894 -0.000002483 0.000003672 9 1 -0.000002703 0.000011308 0.000001556 10 1 -0.000008561 -0.000009031 0.000005199 11 1 -0.000000802 -0.000002103 -0.000000316 12 1 -0.000002995 0.000001542 0.000001979 13 1 -0.000004241 -0.000000845 0.000000072 14 1 0.000003103 0.000000272 -0.000001828 15 6 0.000012027 0.000005046 0.000002022 16 6 -0.000027985 -0.000012465 0.000046746 17 6 -0.000010735 0.000014677 0.000003094 18 6 0.000006174 -0.000009255 -0.000016645 19 8 0.000001397 -0.000001367 -0.000002340 20 1 0.000003475 -0.000007478 -0.000010439 21 1 0.000011103 -0.000000471 -0.000009696 22 8 -0.000001650 0.000001734 0.000003999 23 8 -0.000002423 0.000002663 0.000003864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054769 RMS 0.000012327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018141 RMS 0.000003097 Search for a saddle point. Step number 4 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 4 ITU= 0 0 0 0 Eigenvalues --- -0.03890 0.00046 0.00177 0.00382 0.00471 Eigenvalues --- 0.00593 0.00649 0.00729 0.00839 0.00887 Eigenvalues --- 0.00934 0.01242 0.01329 0.01373 0.01383 Eigenvalues --- 0.01690 0.01793 0.01919 0.02108 0.02328 Eigenvalues --- 0.02480 0.02518 0.02535 0.02629 0.03130 Eigenvalues --- 0.03316 0.04663 0.04843 0.05041 0.05624 Eigenvalues --- 0.05809 0.06621 0.07483 0.08343 0.09791 Eigenvalues --- 0.10941 0.11009 0.13370 0.15951 0.19895 Eigenvalues --- 0.21005 0.23519 0.25418 0.26560 0.27296 Eigenvalues --- 0.28523 0.29784 0.31621 0.32544 0.33399 Eigenvalues --- 0.33760 0.34348 0.35192 0.35945 0.36523 Eigenvalues --- 0.38662 0.38960 0.41693 0.45824 0.55376 Eigenvalues --- 0.64996 1.17401 1.18155 Eigenvectors required to have negative eigenvalues: R4 R17 R23 R24 R5 1 0.37781 0.36111 0.23465 0.21121 0.18714 R13 R21 R18 D59 A55 1 0.15953 0.15484 0.14881 0.13235 -0.12817 RFO step: Lambda0=6.481761385D-09 Lambda=-1.32329014D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00055045 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81676 0.00000 0.00000 -0.00007 -0.00007 2.81670 R2 2.63257 0.00001 0.00000 -0.00007 -0.00007 2.63250 R3 2.08320 -0.00001 0.00000 -0.00004 -0.00004 2.08317 R4 4.08508 0.00000 0.00000 0.00117 0.00117 4.08625 R5 4.53285 0.00000 0.00000 0.00112 0.00112 4.53397 R6 2.87799 0.00000 0.00000 0.00000 0.00000 2.87799 R7 2.12803 0.00000 0.00000 0.00002 0.00002 2.12805 R8 2.12109 0.00000 0.00000 -0.00001 -0.00001 2.12109 R9 5.03794 0.00000 0.00000 -0.00030 -0.00030 5.03764 R10 2.81666 0.00000 0.00000 0.00002 0.00002 2.81668 R11 2.12806 0.00000 0.00000 -0.00001 -0.00001 2.12805 R12 2.12108 0.00000 0.00000 0.00000 0.00000 2.12109 R13 5.15485 0.00000 0.00000 -0.00011 -0.00011 5.15474 R14 5.03662 0.00000 0.00000 0.00090 0.00090 5.03753 R15 2.63246 0.00002 0.00000 0.00003 0.00003 2.63249 R16 2.08314 0.00000 0.00000 0.00003 0.00003 2.08317 R17 4.08714 -0.00001 0.00000 -0.00079 -0.00079 4.08635 R18 4.53486 -0.00001 0.00000 -0.00063 -0.00063 4.53423 R19 2.64032 0.00002 0.00000 0.00005 0.00005 2.64037 R20 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R21 5.11541 0.00000 0.00000 -0.00085 -0.00085 5.11456 R22 2.07989 0.00000 0.00000 0.00000 0.00000 2.07990 R23 4.83837 0.00000 0.00000 0.00080 0.00080 4.83917 R24 4.83960 0.00000 0.00000 -0.00045 -0.00045 4.83915 R25 5.14302 0.00000 0.00000 -0.00064 -0.00064 5.14238 R26 2.81412 0.00001 0.00000 0.00010 0.00010 2.81422 R27 2.66261 0.00000 0.00000 -0.00005 -0.00005 2.66255 R28 2.30655 0.00000 0.00000 0.00000 0.00000 2.30654 R29 2.66169 0.00001 0.00000 -0.00002 -0.00003 2.66167 R30 2.06528 0.00001 0.00000 0.00006 0.00006 2.06534 R31 2.81433 0.00000 0.00000 -0.00009 -0.00009 2.81423 R32 2.06537 0.00000 0.00000 -0.00003 -0.00003 2.06533 R33 2.66251 0.00000 0.00000 0.00003 0.00003 2.66255 R34 2.30653 0.00000 0.00000 0.00001 0.00001 2.30654 A1 2.09301 0.00000 0.00000 0.00001 0.00001 2.09303 A2 2.02897 0.00000 0.00000 0.00009 0.00009 2.02906 A3 1.65542 0.00000 0.00000 -0.00022 -0.00022 1.65520 A4 2.09385 0.00000 0.00000 0.00006 0.00006 2.09392 A5 1.68872 0.00000 0.00000 -0.00007 -0.00007 1.68865 A6 2.15937 0.00000 0.00000 -0.00016 -0.00016 2.15921 A7 1.42394 0.00000 0.00000 0.00026 0.00026 1.42420 A8 1.98199 0.00000 0.00000 0.00000 0.00000 1.98198 A9 1.87554 0.00000 0.00000 -0.00006 -0.00006 1.87548 A10 1.92122 0.00000 0.00000 0.00008 0.00008 1.92130 A11 1.90381 0.00000 0.00000 -0.00003 -0.00003 1.90378 A12 1.91888 0.00000 0.00000 0.00001 0.00001 1.91889 A13 1.79398 0.00000 0.00000 -0.00090 -0.00090 1.79308 A14 1.85771 0.00000 0.00000 0.00000 0.00000 1.85770 A15 2.57601 0.00000 0.00000 0.00090 0.00090 2.57691 A16 0.96946 0.00000 0.00000 0.00017 0.00017 0.96963 A17 1.98196 0.00000 0.00000 0.00003 0.00003 1.98199 A18 1.90389 0.00000 0.00000 -0.00011 -0.00011 1.90378 A19 1.91889 0.00000 0.00000 0.00001 0.00001 1.91890 A20 1.54922 0.00000 0.00000 0.00055 0.00055 1.54977 A21 1.79201 0.00000 0.00000 0.00089 0.00089 1.79290 A22 1.87540 0.00001 0.00000 0.00007 0.00007 1.87547 A23 1.92136 0.00000 0.00000 -0.00005 -0.00005 1.92131 A24 1.85763 0.00000 0.00000 0.00006 0.00006 1.85769 A25 2.75981 0.00000 0.00000 -0.00033 -0.00033 2.75948 A26 2.57781 0.00000 0.00000 -0.00073 -0.00073 2.57708 A27 0.96971 0.00000 0.00000 -0.00008 -0.00008 0.96963 A28 2.09297 0.00000 0.00000 0.00005 0.00005 2.09302 A29 2.02918 0.00000 0.00000 -0.00011 -0.00011 2.02907 A30 2.09399 0.00000 0.00000 -0.00005 -0.00005 2.09394 A31 2.15928 0.00000 0.00000 -0.00005 -0.00005 2.15923 A32 1.42451 0.00000 0.00000 -0.00027 -0.00027 1.42424 A33 2.06324 0.00000 0.00000 0.00001 0.00001 2.06325 A34 2.10719 0.00000 0.00000 -0.00001 -0.00001 2.10718 A35 2.10012 0.00000 0.00000 -0.00001 -0.00001 2.10012 A36 1.57264 0.00000 0.00000 0.00021 0.00021 1.57286 A37 2.07252 0.00000 0.00000 -0.00028 -0.00028 2.07224 A38 2.06327 0.00000 0.00000 0.00000 0.00000 2.06326 A39 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-1.59799 D73 -2.71349 0.00000 0.00000 0.00018 0.00018 -2.71331 D74 -1.73811 0.00000 0.00000 0.00028 0.00028 -1.73783 D75 1.87202 0.00000 0.00000 -0.00079 -0.00079 1.87123 D76 0.00077 0.00000 0.00000 -0.00067 -0.00067 0.00010 D77 -2.31034 0.00000 0.00000 -0.00096 -0.00096 -2.31130 D78 2.49932 0.00000 0.00000 0.00007 0.00007 2.49939 D79 1.38391 0.00000 0.00000 0.00015 0.00015 1.38406 D80 2.35929 0.00000 0.00000 0.00025 0.00025 2.35955 D81 -0.31377 0.00000 0.00000 -0.00081 -0.00081 -0.31458 D82 -2.18502 0.00000 0.00000 -0.00069 -0.00069 -2.18571 D83 1.78706 0.00000 0.00000 -0.00099 -0.00099 1.78607 D84 -1.88419 0.00000 0.00000 0.00017 0.00017 -1.88401 D85 -1.94869 0.00000 0.00000 -0.00045 -0.00045 -1.94914 D86 -1.51703 0.00000 0.00000 -0.00066 -0.00066 -1.51769 D87 -2.35365 0.00000 0.00000 -0.00064 -0.00064 -2.35429 D88 -2.42475 0.00000 0.00000 0.00024 0.00024 -2.42451 D89 0.00590 0.00000 0.00000 -0.00023 -0.00023 0.00567 D90 2.68808 0.00000 0.00000 -0.00070 -0.00070 2.68738 D91 1.26759 0.00000 0.00000 0.00016 0.00016 1.26775 D92 1.20309 0.00000 0.00000 -0.00047 -0.00047 1.20262 D93 1.63474 0.00000 0.00000 -0.00067 -0.00067 1.63407 D94 0.79813 0.00000 0.00000 -0.00065 -0.00065 0.79748 D95 0.72703 0.00000 0.00000 0.00022 0.00022 0.72725 D96 -3.12550 0.00000 0.00000 -0.00025 -0.00025 -3.12575 D97 -0.44332 0.00000 0.00000 -0.00072 -0.00072 -0.44404 D98 -0.00941 0.00000 0.00000 0.00017 0.00017 -0.00924 D99 3.12412 0.00000 0.00000 0.00018 0.00018 3.12431 D100 0.50770 0.00000 0.00000 0.00085 0.00085 0.50855 D101 0.51540 0.00000 0.00000 0.00139 0.00139 0.51680 D102 2.37079 0.00000 0.00000 0.00040 0.00040 2.37119 D103 -1.26456 0.00000 0.00000 0.00081 0.00081 -1.26375 D104 -0.00127 0.00000 0.00000 0.00112 0.00112 -0.00015 D105 0.00644 0.00000 0.00000 0.00165 0.00165 0.00809 D106 1.86183 0.00000 0.00000 0.00066 0.00066 1.86249 D107 -1.77353 0.00000 0.00000 0.00108 0.00108 -1.77245 D108 -0.44666 0.00000 0.00000 0.00072 0.00072 -0.44594 D109 -0.43895 0.00000 0.00000 0.00125 0.00125 -0.43769 D110 1.41644 0.00000 0.00000 0.00027 0.00027 1.41670 D111 -2.21892 0.00000 0.00000 0.00068 0.00068 -2.21824 D112 -0.01022 0.00000 0.00000 0.00168 0.00168 -0.00854 D113 -0.00252 0.00000 0.00000 0.00222 0.00222 -0.00030 D114 1.85287 0.00000 0.00000 0.00123 0.00123 1.85410 D115 -1.78248 0.00000 0.00000 0.00164 0.00164 -1.78084 D116 0.89960 0.00000 0.00000 0.00102 0.00102 0.90062 D117 0.90730 0.00000 0.00000 0.00156 0.00156 0.90887 D118 2.76269 0.00000 0.00000 0.00057 0.00057 2.76326 D119 -0.87266 0.00000 0.00000 0.00098 0.00098 -0.87168 D120 -1.86328 0.00000 0.00000 0.00064 0.00064 -1.86263 D121 -1.85557 0.00000 0.00000 0.00118 0.00118 -1.85439 D122 -0.00018 0.00000 0.00000 0.00019 0.00019 0.00001 D123 2.64765 0.00000 0.00000 0.00060 0.00060 2.64825 D124 1.77109 0.00000 0.00000 0.00118 0.00118 1.77227 D125 1.77880 0.00000 0.00000 0.00172 0.00172 1.78052 D126 -2.64900 0.00000 0.00000 0.00073 0.00073 -2.64827 D127 -0.00117 0.00000 0.00000 0.00115 0.00115 -0.00002 D128 1.94949 0.00000 0.00000 -0.00032 -0.00032 1.94916 D129 -1.20236 0.00000 0.00000 -0.00022 -0.00022 -1.20258 D130 2.35487 0.00000 0.00000 -0.00053 -0.00053 2.35434 D131 -0.79697 0.00000 0.00000 -0.00043 -0.00043 -0.79740 D132 -0.00560 0.00000 0.00000 -0.00010 -0.00010 -0.00569 D133 3.12574 0.00000 0.00000 0.00001 0.00001 3.12575 D134 -2.68688 0.00000 0.00000 -0.00049 -0.00049 -2.68737 D135 0.44445 0.00000 0.00000 -0.00039 -0.00039 0.44407 D136 -0.89521 0.00000 0.00000 0.00010 0.00010 -0.89512 D137 1.40284 0.00000 0.00000 0.00019 0.00019 1.40303 D138 -2.29273 0.00000 0.00000 0.00065 0.00065 -2.29207 D139 0.00929 0.00000 0.00000 -0.00005 -0.00005 0.00924 D140 -3.12418 0.00000 0.00000 -0.00013 -0.00013 -3.12431 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.003300 0.001800 NO RMS Displacement 0.000550 0.001200 YES Predicted change in Energy=-6.292274D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.319996 1.347311 0.292458 2 6 0 -2.405468 0.746844 -0.533905 3 6 0 -2.394784 -0.776074 -0.539304 4 6 0 -1.300901 -1.367096 0.282748 5 6 0 -0.860135 -0.709449 1.428971 6 6 0 -0.869971 0.687733 1.433970 7 1 0 -1.176486 2.435733 0.192698 8 1 0 -3.387043 1.106569 -0.115281 9 1 0 -3.371162 -1.152497 -0.123210 10 1 0 -1.142010 -2.452629 0.175129 11 1 0 -0.367609 -1.264668 2.241708 12 1 0 -0.385279 1.244014 2.250682 13 1 0 -2.347895 1.133863 -1.585928 14 1 0 -2.331939 -1.154785 -1.594044 15 6 0 1.473266 -1.128224 -0.227700 16 6 0 0.288901 -0.698175 -1.021496 17 6 0 0.279080 0.710275 -1.016318 18 6 0 1.457394 1.150936 -0.219328 19 8 0 2.148331 0.014392 0.245474 20 1 0 -0.117980 -1.342839 -1.804663 21 1 0 -0.136767 1.354953 -1.794747 22 8 0 1.929186 2.233071 0.090812 23 8 0 1.960108 -2.205929 0.074502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490531 0.000000 3 C 2.521063 1.522965 0.000000 4 C 2.714492 2.521059 1.490523 0.000000 5 C 2.394451 2.891664 2.496736 1.393055 0.000000 6 C 1.393060 2.496753 2.891642 2.394439 1.397226 7 H 1.102366 2.211491 3.512233 3.805929 3.394203 8 H 2.120587 1.126116 2.169957 3.260282 3.473888 9 H 3.260230 2.169962 1.126118 2.120574 2.985099 10 H 3.805914 3.512219 2.211491 1.102365 2.165699 11 H 3.395446 3.987866 3.475945 2.172337 1.100633 12 H 2.172328 3.475955 3.987842 3.395442 2.171800 13 H 2.151852 1.122430 2.178412 3.292863 3.834168 14 H 3.292932 2.178416 1.122430 2.151852 3.391629 15 C 3.768441 4.319053 3.896527 2.830834 2.892178 16 C 2.915310 3.096037 2.727773 2.162401 2.706510 17 C 2.162349 2.727794 3.096180 2.915371 3.048420 18 C 2.830969 3.896659 4.319147 3.768389 3.398362 19 O 3.715935 4.677713 4.677672 3.715791 3.312926 20 H 3.616582 3.348761 2.665745 2.399412 3.377627 21 H 2.399273 2.665806 3.349038 3.616732 3.895815 22 O 3.373784 4.624755 5.305536 4.840610 4.269590 23 O 4.840672 5.305401 4.624536 3.373601 3.468114 6 7 8 9 10 6 C 0.000000 7 H 2.165689 0.000000 8 H 2.985172 2.597709 0.000000 9 H 3.473790 4.218032 2.259136 0.000000 10 H 3.394195 4.888515 4.218103 2.597780 0.000000 11 H 2.171792 4.306471 4.505013 3.824493 2.506332 12 H 1.100633 2.506292 3.824560 4.504900 4.306476 13 H 3.391618 2.496112 1.800937 2.900700 4.173536 14 H 3.834200 4.173648 2.900639 1.800928 2.496057 15 C 3.398471 4.460909 5.350658 4.845616 2.959052 16 C 3.048448 3.666470 4.194149 3.795969 2.560767 17 C 2.706425 2.560781 3.795969 4.194262 3.666470 18 C 2.892158 2.959357 4.845758 5.350701 4.460737 19 O 3.313014 4.113404 5.653615 5.653526 4.113087 20 H 3.895825 4.403123 4.420451 3.666975 2.489949 21 H 3.377481 2.489787 3.666960 4.420708 4.403249 22 O 3.468057 3.113945 5.438177 6.292977 5.603136 23 O 4.269752 5.603322 6.292908 5.437945 3.113539 11 12 13 14 15 11 H 0.000000 12 H 2.508761 0.000000 13 H 4.932067 4.310866 0.000000 14 H 4.310877 4.932103 2.288718 0.000000 15 C 3.083086 3.901805 4.643608 4.043165 0.000000 16 C 3.376451 3.864423 3.260006 2.721232 1.489220 17 C 3.864369 3.376321 2.721191 3.260312 2.329823 18 C 3.901599 3.083027 4.043281 4.643839 2.279230 19 O 3.457008 3.457168 4.982299 4.982331 1.408963 20 H 4.054818 4.817580 3.339824 2.231891 2.250541 21 H 4.817538 4.054573 2.231945 3.340336 3.348732 22 O 4.704870 3.316628 4.723678 5.698551 3.406995 23 O 3.316779 4.705179 5.698257 4.723411 1.220570 16 17 18 19 20 16 C 0.000000 17 C 1.408493 0.000000 18 C 2.329820 1.489228 0.000000 19 O 2.360179 2.360185 1.408959 0.000000 20 H 1.092929 2.234820 3.348732 3.343845 0.000000 21 H 2.234825 1.092927 2.250537 3.343842 2.697876 22 O 3.538356 2.503496 1.220569 2.234834 4.535509 23 O 2.503491 3.538360 3.406993 2.234835 2.931661 21 22 23 21 H 0.000000 22 O 2.931652 0.000000 23 O 4.535511 4.439138 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 -1.303454 1.357285 0.296819 2 6 0 -2.401691 0.761413 -0.515889 3 6 0 -2.401676 -0.761552 -0.515705 4 6 0 -1.303375 -1.357207 0.297060 5 6 0 -0.846038 -0.698466 1.436141 6 6 0 -0.846086 0.698759 1.436018 7 1 0 -1.153418 2.444302 0.191495 8 1 0 -3.376291 1.129538 -0.088365 9 1 0 -3.376235 -1.129598 -0.088013 10 1 0 -1.153189 -2.444213 0.191844 11 1 0 -0.348895 -1.254140 2.245751 12 1 0 -0.348990 1.254621 2.245529 13 1 0 -2.352462 1.144160 -1.569896 14 1 0 -2.352538 -1.144558 -1.569622 15 6 0 1.466882 -1.139650 -0.243278 16 6 0 0.277281 -0.704226 -1.026240 17 6 0 0.277329 0.704267 -1.026226 18 6 0 1.466980 1.139580 -0.243261 19 8 0 2.154819 -0.000066 0.218531 20 1 0 -0.142274 -1.348890 -1.802691 21 1 0 -0.142158 1.348985 -1.802666 22 8 0 1.949527 2.219512 0.057876 23 8 0 1.949346 -2.219625 0.057841 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577888 0.8581286 0.6509769 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 468.6245946119 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=899243. SCF Done: E(RAM1) = -0.515047998237E-01 A.U. after 12 cycles Convg = 0.3868D-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 0.000000596 0.000002642 -0.000002635 2 6 -0.000001958 -0.000000442 -0.000000314 3 6 -0.000007622 0.000000550 -0.000002259 4 6 0.000005951 -0.000005412 -0.000010008 5 6 0.000005484 -0.000010581 0.000000257 6 6 0.000002657 0.000013852 -0.000001218 7 1 0.000000459 0.000000541 0.000000605 8 1 0.000000414 0.000000022 0.000000615 9 1 -0.000000086 0.000000761 0.000000841 10 1 -0.000001581 -0.000001354 0.000003418 11 1 -0.000001958 -0.000001573 -0.000000497 12 1 -0.000002068 0.000000112 0.000000545 13 1 -0.000000112 0.000000317 0.000000186 14 1 0.000000479 0.000000368 -0.000000398 15 6 0.000007562 -0.000003019 -0.000001462 16 6 -0.000004776 -0.000001039 0.000005956 17 6 -0.000004272 0.000000587 0.000004256 18 6 0.000002953 0.000003495 0.000001947 19 8 0.000001201 0.000000059 -0.000000210 20 1 -0.000001291 -0.000000309 0.000002616 21 1 0.000000156 0.000000516 -0.000002357 22 8 -0.000000853 -0.000001123 -0.000000417 23 8 -0.000001337 0.000001029 0.000000534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013852 RMS 0.000003469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012643 RMS 0.000001184 Search for a saddle point. Step number 5 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 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03893 0.00047 0.00171 0.00382 0.00465 Eigenvalues --- 0.00594 0.00649 0.00729 0.00839 0.00886 Eigenvalues --- 0.00935 0.01242 0.01329 0.01357 0.01383 Eigenvalues --- 0.01690 0.01791 0.01919 0.02107 0.02327 Eigenvalues --- 0.02480 0.02518 0.02534 0.02628 0.03130 Eigenvalues --- 0.03316 0.04663 0.04840 0.05041 0.05624 Eigenvalues --- 0.05809 0.06622 0.07481 0.08343 0.09791 Eigenvalues --- 0.10941 0.11009 0.13370 0.15950 0.19894 Eigenvalues --- 0.21005 0.23518 0.25418 0.26560 0.27294 Eigenvalues --- 0.28523 0.29783 0.31621 0.32544 0.33398 Eigenvalues --- 0.33759 0.34348 0.35190 0.35945 0.36522 Eigenvalues --- 0.38661 0.38959 0.41689 0.45824 0.55370 Eigenvalues --- 0.64974 1.17401 1.18155 Eigenvectors required to have negative eigenvalues: R4 R17 R23 R24 R5 1 0.37759 0.36088 0.23448 0.21069 0.18652 R13 R21 R18 D59 A55 1 0.15893 0.15512 0.14888 0.13233 -0.12803 RFO step: Lambda0=1.660314421D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007635 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81670 0.00000 0.00000 0.00000 0.00000 2.81670 R2 2.63250 0.00000 0.00000 -0.00002 -0.00002 2.63249 R3 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R4 4.08625 0.00000 0.00000 0.00008 0.00008 4.08633 R5 4.53397 0.00000 0.00000 0.00004 0.00004 4.53400 R6 2.87799 0.00000 0.00000 0.00000 0.00000 2.87799 R7 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R8 2.12109 0.00000 0.00000 0.00000 0.00000 2.12108 R9 5.03764 0.00000 0.00000 -0.00009 -0.00009 5.03756 R10 2.81668 0.00000 0.00000 0.00002 0.00002 2.81670 R11 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R12 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 R13 5.15474 0.00000 0.00000 0.00009 0.00009 5.15483 R14 5.03753 0.00000 0.00000 0.00003 0.00003 5.03755 R15 2.63249 0.00000 0.00000 0.00000 0.00000 2.63249 R16 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R17 4.08635 0.00000 0.00000 -0.00003 -0.00003 4.08632 R18 4.53423 0.00000 0.00000 -0.00022 -0.00022 4.53402 R19 2.64037 0.00001 0.00000 0.00003 0.00003 2.64040 R20 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R21 5.11456 0.00000 0.00000 -0.00017 -0.00017 5.11439 R22 2.07990 0.00000 0.00000 0.00000 0.00000 2.07989 R23 4.83917 0.00000 0.00000 0.00008 0.00008 4.83925 R24 4.83915 0.00000 0.00000 0.00010 0.00010 4.83924 R25 5.14238 0.00000 0.00000 0.00005 0.00005 5.14243 R26 2.81422 0.00000 0.00000 0.00002 0.00002 2.81424 R27 2.66255 0.00000 0.00000 0.00000 0.00000 2.66255 R28 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R29 2.66167 0.00000 0.00000 -0.00001 -0.00001 2.66166 R30 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R31 2.81423 0.00000 0.00000 0.00000 0.00000 2.81424 R32 2.06533 0.00000 0.00000 0.00000 0.00000 2.06534 R33 2.66255 0.00000 0.00000 0.00000 0.00000 2.66255 R34 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 A1 2.09303 0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00008 -0.00008 1.20254 D93 1.63407 0.00000 0.00000 -0.00010 -0.00010 1.63397 D94 0.79748 0.00000 0.00000 -0.00008 -0.00008 0.79739 D95 0.72725 0.00000 0.00000 -0.00005 -0.00005 0.72720 D96 -3.12575 0.00000 0.00000 -0.00003 -0.00003 -3.12578 D97 -0.44404 0.00000 0.00000 -0.00004 -0.00004 -0.44409 D98 -0.00924 0.00000 0.00000 0.00003 0.00003 -0.00920 D99 3.12431 0.00000 0.00000 0.00004 0.00004 3.12435 D100 0.50855 0.00000 0.00000 0.00011 0.00011 0.50865 D101 0.51680 0.00000 0.00000 0.00018 0.00018 0.51697 D102 2.37119 0.00000 0.00000 0.00010 0.00010 2.37130 D103 -1.26375 0.00000 0.00000 0.00012 0.00012 -1.26363 D104 -0.00015 0.00000 0.00000 0.00016 0.00016 0.00000 D105 0.00809 0.00000 0.00000 0.00023 0.00023 0.00832 D106 1.86249 0.00000 0.00000 0.00015 0.00015 1.86265 D107 -1.77245 0.00000 0.00000 0.00017 0.00017 -1.77228 D108 -0.44594 0.00000 0.00000 0.00009 0.00009 -0.44585 D109 -0.43769 0.00000 0.00000 0.00016 0.00016 -0.43753 D110 1.41670 0.00000 0.00000 0.00009 0.00009 1.41679 D111 -2.21824 0.00000 0.00000 0.00011 0.00011 -2.21813 D112 -0.00854 0.00000 0.00000 0.00023 0.00023 -0.00831 D113 -0.00030 0.00000 0.00000 0.00031 0.00031 0.00001 D114 1.85410 0.00000 0.00000 0.00023 0.00023 1.85433 D115 -1.78084 0.00000 0.00000 0.00025 0.00025 -1.78059 D116 0.90062 0.00000 0.00000 0.00012 0.00012 0.90074 D117 0.90887 0.00000 0.00000 0.00019 0.00019 0.90905 D118 2.76326 0.00000 0.00000 0.00012 0.00012 2.76338 D119 -0.87168 0.00000 0.00000 0.00013 0.00013 -0.87155 D120 -1.86263 0.00000 0.00000 -0.00001 -0.00001 -1.86264 D121 -1.85439 0.00000 0.00000 0.00007 0.00007 -1.85432 D122 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D123 2.64825 0.00000 0.00000 0.00001 0.00001 2.64826 D124 1.77227 0.00000 0.00000 0.00002 0.00002 1.77230 D125 1.78052 0.00000 0.00000 0.00009 0.00009 1.78061 D126 -2.64827 0.00000 0.00000 0.00002 0.00002 -2.64825 D127 -0.00002 0.00000 0.00000 0.00004 0.00004 0.00001 D128 1.94916 0.00000 0.00000 0.00004 0.00004 1.94921 D129 -1.20258 0.00000 0.00000 0.00003 0.00003 -1.20255 D130 2.35434 0.00000 0.00000 0.00001 0.00001 2.35435 D131 -0.79740 0.00000 0.00000 0.00000 0.00000 -0.79740 D132 -0.00569 0.00000 0.00000 0.00003 0.00003 -0.00566 D133 3.12575 0.00000 0.00000 0.00002 0.00002 3.12577 D134 -2.68737 0.00000 0.00000 0.00001 0.00001 -2.68736 D135 0.44407 0.00000 0.00000 0.00001 0.00001 0.44407 D136 -0.89512 0.00000 0.00000 0.00000 0.00000 -0.89511 D137 1.40303 0.00000 0.00000 0.00003 0.00003 1.40306 D138 -2.29207 0.00000 0.00000 0.00005 0.00005 -2.29202 D139 0.00924 0.00000 0.00000 -0.00004 -0.00004 0.00921 D140 -3.12431 0.00000 0.00000 -0.00003 -0.00003 -3.12435 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000330 0.001800 YES RMS Displacement 0.000076 0.001200 YES Predicted change in Energy=-2.437120D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4905 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3931 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1024 -DE/DX = 0.0 ! ! R4 R(1,17) 2.1623 -DE/DX = 0.0 ! ! R5 R(1,21) 2.3993 -DE/DX = 0.0 ! ! R6 R(2,3) 1.523 -DE/DX = 0.0 ! ! R7 R(2,8) 1.1261 -DE/DX = 0.0 ! ! R8 R(2,13) 1.1224 -DE/DX = 0.0 ! ! R9 R(2,21) 2.6658 -DE/DX = 0.0 ! ! R10 R(3,4) 1.4905 -DE/DX = 0.0 ! ! R11 R(3,9) 1.1261 -DE/DX = 0.0 ! ! R12 R(3,14) 1.1224 -DE/DX = 0.0 ! ! R13 R(3,16) 2.7278 -DE/DX = 0.0 ! ! R14 R(3,20) 2.6657 -DE/DX = 0.0 ! ! R15 R(4,5) 1.3931 -DE/DX = 0.0 ! ! R16 R(4,10) 1.1024 -DE/DX = 0.0 ! ! R17 R(4,16) 2.1624 -DE/DX = 0.0 ! ! R18 R(4,20) 2.3994 -DE/DX = 0.0 ! ! R19 R(5,6) 1.3972 -DE/DX = 0.0 ! ! R20 R(5,11) 1.1006 -DE/DX = 0.0 ! ! R21 R(5,16) 2.7065 -DE/DX = 0.0 ! ! R22 R(6,12) 1.1006 -DE/DX = 0.0 ! ! R23 R(7,17) 2.5608 -DE/DX = 0.0 ! ! R24 R(10,16) 2.5608 -DE/DX = 0.0 ! ! R25 R(14,16) 2.7212 -DE/DX = 0.0 ! ! R26 R(15,16) 1.4892 -DE/DX = 0.0 ! ! R27 R(15,19) 1.409 -DE/DX = 0.0 ! ! R28 R(15,23) 1.2206 -DE/DX = 0.0 ! ! R29 R(16,17) 1.4085 -DE/DX = 0.0 ! ! R30 R(16,20) 1.0929 -DE/DX = 0.0 ! ! R31 R(17,18) 1.4892 -DE/DX = 0.0 ! ! R32 R(17,21) 1.0929 -DE/DX = 0.0 ! ! R33 R(18,19) 1.409 -DE/DX = 0.0 ! ! R34 R(18,22) 1.2206 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9216 -DE/DX = 0.0 ! ! A2 A(2,1,7) 116.2566 -DE/DX = 0.0 ! ! A3 A(2,1,17) 94.8359 -DE/DX = 0.0 ! ! A4 A(6,1,7) 119.9725 -DE/DX = 0.0 ! ! A5 A(6,1,17) 96.7525 -DE/DX = 0.0 ! ! A6 A(6,1,21) 123.7135 -DE/DX = 0.0 ! ! A7 A(7,1,21) 81.6006 -DE/DX = 0.0 ! ! A8 A(1,2,3) 113.5593 -DE/DX = 0.0 ! ! A9 A(1,2,8) 107.457 -DE/DX = 0.0 ! ! A10 A(1,2,13) 110.0825 -DE/DX = 0.0 ! ! A11 A(3,2,8) 109.0783 -DE/DX = 0.0 ! ! A12 A(3,2,13) 109.9446 -DE/DX = 0.0 ! ! A13 A(3,2,21) 102.7361 -DE/DX = 0.0 ! ! A14 A(8,2,13) 106.4386 -DE/DX = 0.0 ! ! A15 A(8,2,21) 147.646 -DE/DX = 0.0 ! ! A16 A(13,2,21) 55.5556 -DE/DX = 0.0 ! ! A17 A(2,3,4) 113.5595 -DE/DX = 0.0 ! ! A18 A(2,3,9) 109.0786 -DE/DX = 0.0 ! ! A19 A(2,3,14) 109.9449 -DE/DX = 0.0 ! ! A20 A(2,3,16) 88.795 -DE/DX = 0.0 ! ! A21 A(2,3,20) 102.7253 -DE/DX = 0.0 ! ! A22 A(4,3,9) 107.4564 -DE/DX = 0.0 ! ! A23 A(4,3,14) 110.083 -DE/DX = 0.0 ! ! A24 A(9,3,14) 106.4378 -DE/DX = 0.0 ! ! A25 A(9,3,16) 158.1064 -DE/DX = 0.0 ! ! A26 A(9,3,20) 147.6556 -DE/DX = 0.0 ! ! A27 A(14,3,20) 55.5557 -DE/DX = 0.0 ! ! A28 A(3,4,5) 119.9212 -DE/DX = 0.0 ! ! A29 A(3,4,10) 116.2573 -DE/DX = 0.0 ! ! A30 A(5,4,10) 119.9739 -DE/DX = 0.0 ! ! A31 A(5,4,20) 123.7148 -DE/DX = 0.0 ! ! A32 A(10,4,20) 81.6027 -DE/DX = 0.0 ! ! A33 A(4,5,6) 118.2157 -DE/DX = 0.0 ! ! A34 A(4,5,11) 120.7323 -DE/DX = 0.0 ! ! A35 A(6,5,11) 120.3279 -DE/DX = 0.0 ! ! A36 A(6,5,16) 90.1182 -DE/DX = 0.0 ! ! A37 A(11,5,16) 118.7305 -DE/DX = 0.0 ! ! A38 A(1,6,5) 118.2163 -DE/DX = 0.0 ! ! A39 A(1,6,12) 120.7309 -DE/DX = 0.0 ! ! A40 A(5,6,12) 120.3286 -DE/DX = 0.0 ! ! A41 A(16,15,19) 109.0179 -DE/DX = 0.0 ! ! A42 A(16,15,23) 134.7618 -DE/DX = 0.0 ! ! A43 A(19,15,23) 116.218 -DE/DX = 0.0 ! ! A44 A(3,16,5) 54.7005 -DE/DX = 0.0 ! ! A45 A(3,16,10) 49.3134 -DE/DX = 0.0 ! ! A46 A(3,16,15) 132.8411 -DE/DX = 0.0 ! ! A47 A(3,16,17) 91.206 -DE/DX = 0.0 ! ! A48 A(4,16,14) 50.7221 -DE/DX = 0.0 ! ! A49 A(4,16,15) 100.0133 -DE/DX = 0.0 ! ! A50 A(4,16,17) 107.5771 -DE/DX = 0.0 ! ! A51 A(5,16,10) 48.4582 -DE/DX = 0.0 ! ! A52 A(5,16,14) 77.3447 -DE/DX = 0.0 ! ! A53 A(5,16,15) 81.5951 -DE/DX = 0.0 ! ! A54 A(5,16,17) 89.8784 -DE/DX = 0.0 ! ! A55 A(5,16,20) 119.2274 -DE/DX = 0.0 ! ! A56 A(10,16,14) 56.3023 -DE/DX = 0.0 ! ! A57 A(10,16,15) 89.8549 -DE/DX = 0.0 ! ! A58 A(10,16,17) 132.8041 -DE/DX = 0.0 ! ! A59 A(10,16,20) 73.901 -DE/DX = 0.0 ! ! A60 A(14,16,15) 146.0625 -DE/DX = 0.0 ! ! A61 A(14,16,17) 99.3142 -DE/DX = 0.0 ! ! A62 A(14,16,20) 52.5339 -DE/DX = 0.0 ! ! A63 A(15,16,17) 106.9988 -DE/DX = 0.0 ! ! A64 A(15,16,20) 120.5105 -DE/DX = 0.0 ! ! A65 A(17,16,20) 126.1478 -DE/DX = 0.0 ! ! A66 A(1,17,16) 107.5763 -DE/DX = 0.0 ! ! A67 A(1,17,18) 100.0222 -DE/DX = 0.0 ! ! A68 A(7,17,16) 132.803 -DE/DX = 0.0 ! ! A69 A(7,17,18) 89.8678 -DE/DX = 0.0 ! ! A70 A(7,17,21) 73.8916 -DE/DX = 0.0 ! ! A71 A(16,17,18) 106.9981 -DE/DX = 0.0 ! ! A72 A(16,17,21) 126.1485 -DE/DX = 0.0 ! ! A73 A(18,17,21) 120.5096 -DE/DX = 0.0 ! ! A74 A(17,18,19) 109.0181 -DE/DX = 0.0 ! ! A75 A(17,18,22) 134.7615 -DE/DX = 0.0 ! ! A76 A(19,18,22) 116.2182 -DE/DX = 0.0 ! ! A77 A(15,19,18) 107.9643 -DE/DX = 0.0 ! ! A78 A(2,21,17) 81.5113 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -32.2102 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 88.5151 -DE/DX = 0.0 ! ! D3 D(6,1,2,13) -155.9648 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 169.8739 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -69.4008 -DE/DX = 0.0 ! ! D6 D(7,1,2,13) 46.1192 -DE/DX = 0.0 ! ! D7 D(17,1,2,3) 68.4415 -DE/DX = 0.0 ! ! D8 D(17,1,2,8) -170.8331 -DE/DX = 0.0 ! ! D9 D(17,1,2,13) -55.3131 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 33.6781 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) -156.0401 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) -169.2283 -DE/DX = 0.0 ! ! D13 D(7,1,6,12) 1.0534 -DE/DX = 0.0 ! ! D14 D(17,1,6,5) -65.8824 -DE/DX = 0.0 ! ! D15 D(17,1,6,12) 104.3994 -DE/DX = 0.0 ! ! D16 D(21,1,6,5) -68.7363 -DE/DX = 0.0 ! ! D17 D(21,1,6,12) 101.5455 -DE/DX = 0.0 ! ! D18 D(2,1,17,16) -63.4052 -DE/DX = 0.0 ! ! D19 D(2,1,17,18) -174.9599 -DE/DX = 0.0 ! ! D20 D(6,1,17,16) 57.5328 -DE/DX = 0.0 ! ! D21 D(6,1,17,18) -54.0218 -DE/DX = 0.0 ! ! D22 D(1,2,3,4) -0.0043 -DE/DX = 0.0 ! ! D23 D(1,2,3,9) 119.8035 -DE/DX = 0.0 ! ! D24 D(1,2,3,14) -123.835 -DE/DX = 0.0 ! ! D25 D(1,2,3,16) -47.2936 -DE/DX = 0.0 ! ! D26 D(1,2,3,20) -66.172 -DE/DX = 0.0 ! ! D27 D(8,2,3,4) -119.8124 -DE/DX = 0.0 ! ! D28 D(8,2,3,9) -0.0047 -DE/DX = 0.0 ! ! D29 D(8,2,3,14) 116.3568 -DE/DX = 0.0 ! ! D30 D(8,2,3,16) -167.1018 -DE/DX = 0.0 ! ! D31 D(8,2,3,20) 174.0198 -DE/DX = 0.0 ! ! D32 D(13,2,3,4) 123.8254 -DE/DX = 0.0 ! ! D33 D(13,2,3,9) -116.3668 -DE/DX = 0.0 ! ! D34 D(13,2,3,14) -0.0053 -DE/DX = 0.0 ! ! D35 D(13,2,3,16) 76.5361 -DE/DX = 0.0 ! ! D36 D(13,2,3,20) 57.6577 -DE/DX = 0.0 ! ! D37 D(21,2,3,4) 66.1595 -DE/DX = 0.0 ! ! D38 D(21,2,3,9) -174.0328 -DE/DX = 0.0 ! ! D39 D(21,2,3,14) -57.6713 -DE/DX = 0.0 ! ! D40 D(21,2,3,16) 18.8701 -DE/DX = 0.0 ! ! D41 D(21,2,3,20) -0.0083 -DE/DX = 0.0 ! ! D42 D(3,2,21,17) -54.7013 -DE/DX = 0.0 ! ! D43 D(8,2,21,17) 135.8861 -DE/DX = 0.0 ! ! D44 D(13,2,21,17) -160.3089 -DE/DX = 0.0 ! ! D45 D(2,3,4,5) 32.217 -DE/DX = 0.0 ! ! D46 D(2,3,4,10) -169.8623 -DE/DX = 0.0 ! ! D47 D(9,3,4,5) -88.5083 -DE/DX = 0.0 ! ! D48 D(9,3,4,10) 69.4124 -DE/DX = 0.0 ! ! D49 D(14,3,4,5) 155.9726 -DE/DX = 0.0 ! ! D50 D(14,3,4,10) -46.1066 -DE/DX = 0.0 ! ! D51 D(2,3,16,5) 89.0047 -DE/DX = 0.0 ! ! D52 D(2,3,16,10) 151.4325 -DE/DX = 0.0 ! ! D53 D(2,3,16,15) 114.7365 -DE/DX = 0.0 ! ! D54 D(2,3,16,17) 0.0078 -DE/DX = 0.0 ! ! D55 D(9,3,16,5) -56.527 -DE/DX = 0.0 ! ! D56 D(9,3,16,10) 5.9008 -DE/DX = 0.0 ! ! D57 D(9,3,16,15) -30.7952 -DE/DX = 0.0 ! ! D58 D(9,3,16,17) -145.5239 -DE/DX = 0.0 ! ! D59 D(3,4,5,6) -33.6797 -DE/DX = 0.0 ! ! D60 D(3,4,5,11) 156.0386 -DE/DX = 0.0 ! ! D61 D(10,4,5,6) 169.222 -DE/DX = 0.0 ! ! D62 D(10,4,5,11) -1.0597 -DE/DX = 0.0 ! ! D63 D(20,4,5,6) 68.725 -DE/DX = 0.0 ! ! D64 D(20,4,5,11) -101.5568 -DE/DX = 0.0 ! ! D65 D(16,4,20,3) -115.2605 -DE/DX = 0.0 ! ! D66 D(4,5,6,1) -0.0006 -DE/DX = 0.0 ! ! D67 D(4,5,6,12) -170.3229 -DE/DX = 0.0 ! ! D68 D(11,5,6,1) 170.3219 -DE/DX = 0.0 ! ! D69 D(11,5,6,12) -0.0004 -DE/DX = 0.0 ! ! D70 D(16,5,6,1) 46.3967 -DE/DX = 0.0 ! ! D71 D(16,5,6,12) -123.9256 -DE/DX = 0.0 ! ! D72 D(6,5,16,3) -91.558 -DE/DX = 0.0 ! ! D73 D(6,5,16,10) -155.4614 -DE/DX = 0.0 ! ! D74 D(6,5,16,14) -99.5701 -DE/DX = 0.0 ! ! D75 D(6,5,16,15) 107.2138 -DE/DX = 0.0 ! ! D76 D(6,5,16,17) 0.0059 -DE/DX = 0.0 ! ! D77 D(6,5,16,20) -132.4278 -DE/DX = 0.0 ! ! D78 D(11,5,16,3) 143.2042 -DE/DX = 0.0 ! ! D79 D(11,5,16,10) 79.3009 -DE/DX = 0.0 ! ! D80 D(11,5,16,14) 135.1922 -DE/DX = 0.0 ! ! D81 D(11,5,16,15) -18.024 -DE/DX = 0.0 ! ! D82 D(11,5,16,17) -125.2319 -DE/DX = 0.0 ! ! D83 D(11,5,16,20) 102.3345 -DE/DX = 0.0 ! ! D84 D(19,15,16,3) -107.946 -DE/DX = 0.0 ! ! D85 D(19,15,16,4) -111.6775 -DE/DX = 0.0 ! ! D86 D(19,15,16,5) -86.9573 -DE/DX = 0.0 ! ! D87 D(19,15,16,10) -134.8907 -DE/DX = 0.0 ! ! D88 D(19,15,16,14) -138.9142 -DE/DX = 0.0 ! ! D89 D(19,15,16,17) 0.3251 -DE/DX = 0.0 ! ! D90 D(19,15,16,20) 153.9755 -DE/DX = 0.0 ! ! D91 D(23,15,16,3) 72.6367 -DE/DX = 0.0 ! ! D92 D(23,15,16,4) 68.9052 -DE/DX = 0.0 ! ! D93 D(23,15,16,5) 93.6253 -DE/DX = 0.0 ! ! D94 D(23,15,16,10) 45.692 -DE/DX = 0.0 ! ! D95 D(23,15,16,14) 41.6685 -DE/DX = 0.0 ! ! D96 D(23,15,16,17) -179.0923 -DE/DX = 0.0 ! ! D97 D(23,15,16,20) -25.4419 -DE/DX = 0.0 ! ! D98 D(16,15,19,18) -0.5293 -DE/DX = 0.0 ! ! D99 D(23,15,19,18) 179.0095 -DE/DX = 0.0 ! ! D100 D(3,16,17,1) 29.1377 -DE/DX = 0.0 ! ! D101 D(3,16,17,7) 29.6102 -DE/DX = 0.0 ! ! D102 D(3,16,17,18) 135.8594 -DE/DX = 0.0 ! ! D103 D(3,16,17,21) -72.4075 -DE/DX = 0.0 ! ! D104 D(4,16,17,1) -0.0088 -DE/DX = 0.0 ! ! D105 D(4,16,17,7) 0.4637 -DE/DX = 0.0 ! ! D106 D(4,16,17,18) 106.713 -DE/DX = 0.0 ! ! D107 D(4,16,17,21) -101.554 -DE/DX = 0.0 ! ! D108 D(5,16,17,1) -25.5506 -DE/DX = 0.0 ! ! D109 D(5,16,17,7) -25.0781 -DE/DX = 0.0 ! ! D110 D(5,16,17,18) 81.1712 -DE/DX = 0.0 ! ! D111 D(5,16,17,21) -127.0958 -DE/DX = 0.0 ! ! D112 D(10,16,17,1) -0.4895 -DE/DX = 0.0 ! ! D113 D(10,16,17,7) -0.017 -DE/DX = 0.0 ! ! D114 D(10,16,17,18) 106.2322 -DE/DX = 0.0 ! ! D115 D(10,16,17,21) -102.0347 -DE/DX = 0.0 ! ! D116 D(14,16,17,1) 51.6016 -DE/DX = 0.0 ! ! D117 D(14,16,17,7) 52.0741 -DE/DX = 0.0 ! ! D118 D(14,16,17,18) 158.3234 -DE/DX = 0.0 ! ! D119 D(14,16,17,21) -49.9436 -DE/DX = 0.0 ! ! D120 D(15,16,17,1) -106.7211 -DE/DX = 0.0 ! ! D121 D(15,16,17,7) -106.2486 -DE/DX = 0.0 ! ! D122 D(15,16,17,18) 0.0006 -DE/DX = 0.0 ! ! D123 D(15,16,17,21) 151.7337 -DE/DX = 0.0 ! ! D124 D(20,16,17,1) 101.5438 -DE/DX = 0.0 ! ! D125 D(20,16,17,7) 102.0163 -DE/DX = 0.0 ! ! D126 D(20,16,17,18) -151.7344 -DE/DX = 0.0 ! ! D127 D(20,16,17,21) -0.0014 -DE/DX = 0.0 ! ! D128 D(1,17,18,19) 111.6789 -DE/DX = 0.0 ! ! D129 D(1,17,18,22) -68.9028 -DE/DX = 0.0 ! ! D130 D(7,17,18,19) 134.8937 -DE/DX = 0.0 ! ! D131 D(7,17,18,22) -45.6879 -DE/DX = 0.0 ! ! D132 D(16,17,18,19) -0.3261 -DE/DX = 0.0 ! ! D133 D(16,17,18,22) 179.0922 -DE/DX = 0.0 ! ! D134 D(21,17,18,19) -153.9752 -DE/DX = 0.0 ! ! D135 D(21,17,18,22) 25.4431 -DE/DX = 0.0 ! ! D136 D(7,17,21,2) -51.2864 -DE/DX = 0.0 ! ! D137 D(16,17,21,2) 80.3875 -DE/DX = 0.0 ! ! D138 D(18,17,21,2) -131.3261 -DE/DX = 0.0 ! ! D139 D(17,18,19,15) 0.5297 -DE/DX = 0.0 ! ! D140 D(22,18,19,15) -179.0099 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.319996 1.347311 0.292458 2 6 0 -2.405468 0.746844 -0.533905 3 6 0 -2.394784 -0.776074 -0.539304 4 6 0 -1.300901 -1.367096 0.282748 5 6 0 -0.860135 -0.709449 1.428971 6 6 0 -0.869971 0.687733 1.433970 7 1 0 -1.176486 2.435733 0.192698 8 1 0 -3.387043 1.106569 -0.115281 9 1 0 -3.371162 -1.152497 -0.123210 10 1 0 -1.142010 -2.452629 0.175129 11 1 0 -0.367609 -1.264668 2.241708 12 1 0 -0.385279 1.244014 2.250682 13 1 0 -2.347895 1.133863 -1.585928 14 1 0 -2.331939 -1.154785 -1.594044 15 6 0 1.473266 -1.128224 -0.227700 16 6 0 0.288901 -0.698175 -1.021496 17 6 0 0.279080 0.710275 -1.016318 18 6 0 1.457394 1.150936 -0.219328 19 8 0 2.148331 0.014392 0.245474 20 1 0 -0.117980 -1.342839 -1.804663 21 1 0 -0.136767 1.354953 -1.794747 22 8 0 1.929186 2.233071 0.090812 23 8 0 1.960108 -2.205929 0.074502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490531 0.000000 3 C 2.521063 1.522965 0.000000 4 C 2.714492 2.521059 1.490523 0.000000 5 C 2.394451 2.891664 2.496736 1.393055 0.000000 6 C 1.393060 2.496753 2.891642 2.394439 1.397226 7 H 1.102366 2.211491 3.512233 3.805929 3.394203 8 H 2.120587 1.126116 2.169957 3.260282 3.473888 9 H 3.260230 2.169962 1.126118 2.120574 2.985099 10 H 3.805914 3.512219 2.211491 1.102365 2.165699 11 H 3.395446 3.987866 3.475945 2.172337 1.100633 12 H 2.172328 3.475955 3.987842 3.395442 2.171800 13 H 2.151852 1.122430 2.178412 3.292863 3.834168 14 H 3.292932 2.178416 1.122430 2.151852 3.391629 15 C 3.768441 4.319053 3.896527 2.830834 2.892178 16 C 2.915310 3.096037 2.727773 2.162401 2.706510 17 C 2.162349 2.727794 3.096180 2.915371 3.048420 18 C 2.830969 3.896659 4.319147 3.768389 3.398362 19 O 3.715935 4.677713 4.677672 3.715791 3.312926 20 H 3.616582 3.348761 2.665745 2.399412 3.377627 21 H 2.399273 2.665806 3.349038 3.616732 3.895815 22 O 3.373784 4.624755 5.305536 4.840610 4.269590 23 O 4.840672 5.305401 4.624536 3.373601 3.468114 6 7 8 9 10 6 C 0.000000 7 H 2.165689 0.000000 8 H 2.985172 2.597709 0.000000 9 H 3.473790 4.218032 2.259136 0.000000 10 H 3.394195 4.888515 4.218103 2.597780 0.000000 11 H 2.171792 4.306471 4.505013 3.824493 2.506332 12 H 1.100633 2.506292 3.824560 4.504900 4.306476 13 H 3.391618 2.496112 1.800937 2.900700 4.173536 14 H 3.834200 4.173648 2.900639 1.800928 2.496057 15 C 3.398471 4.460909 5.350658 4.845616 2.959052 16 C 3.048448 3.666470 4.194149 3.795969 2.560767 17 C 2.706425 2.560781 3.795969 4.194262 3.666470 18 C 2.892158 2.959357 4.845758 5.350701 4.460737 19 O 3.313014 4.113404 5.653615 5.653526 4.113087 20 H 3.895825 4.403123 4.420451 3.666975 2.489949 21 H 3.377481 2.489787 3.666960 4.420708 4.403249 22 O 3.468057 3.113945 5.438177 6.292977 5.603136 23 O 4.269752 5.603322 6.292908 5.437945 3.113539 11 12 13 14 15 11 H 0.000000 12 H 2.508761 0.000000 13 H 4.932067 4.310866 0.000000 14 H 4.310877 4.932103 2.288718 0.000000 15 C 3.083086 3.901805 4.643608 4.043165 0.000000 16 C 3.376451 3.864423 3.260006 2.721232 1.489220 17 C 3.864369 3.376321 2.721191 3.260312 2.329823 18 C 3.901599 3.083027 4.043281 4.643839 2.279230 19 O 3.457008 3.457168 4.982299 4.982331 1.408963 20 H 4.054818 4.817580 3.339824 2.231891 2.250541 21 H 4.817538 4.054573 2.231945 3.340336 3.348732 22 O 4.704870 3.316628 4.723678 5.698551 3.406995 23 O 3.316779 4.705179 5.698257 4.723411 1.220570 16 17 18 19 20 16 C 0.000000 17 C 1.408493 0.000000 18 C 2.329820 1.489228 0.000000 19 O 2.360179 2.360185 1.408959 0.000000 20 H 1.092929 2.234820 3.348732 3.343845 0.000000 21 H 2.234825 1.092927 2.250537 3.343842 2.697876 22 O 3.538356 2.503496 1.220569 2.234834 4.535509 23 O 2.503491 3.538360 3.406993 2.234835 2.931661 21 22 23 21 H 0.000000 22 O 2.931652 0.000000 23 O 4.535511 4.439138 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 -1.303454 1.357285 0.296819 2 6 0 -2.401691 0.761413 -0.515889 3 6 0 -2.401676 -0.761552 -0.515705 4 6 0 -1.303375 -1.357207 0.297060 5 6 0 -0.846038 -0.698466 1.436141 6 6 0 -0.846086 0.698759 1.436018 7 1 0 -1.153418 2.444302 0.191495 8 1 0 -3.376291 1.129538 -0.088365 9 1 0 -3.376235 -1.129598 -0.088013 10 1 0 -1.153189 -2.444213 0.191844 11 1 0 -0.348895 -1.254140 2.245751 12 1 0 -0.348990 1.254621 2.245529 13 1 0 -2.352462 1.144160 -1.569896 14 1 0 -2.352538 -1.144558 -1.569622 15 6 0 1.466882 -1.139650 -0.243278 16 6 0 0.277281 -0.704226 -1.026240 17 6 0 0.277329 0.704267 -1.026226 18 6 0 1.466980 1.139580 -0.243261 19 8 0 2.154819 -0.000066 0.218531 20 1 0 -0.142274 -1.348890 -1.802691 21 1 0 -0.142158 1.348985 -1.802666 22 8 0 1.949527 2.219512 0.057876 23 8 0 1.949346 -2.219625 0.057841 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577888 0.8581286 0.6509769 ********************************************************************** 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 -- -1.55277 -1.45886 -1.44114 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19321 -1.18303 -0.97000 -0.89294 -0.87035 Alpha occ. eigenvalues -- -0.83218 -0.81049 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52975 -0.52506 Alpha occ. eigenvalues -- -0.48001 -0.47292 -0.45832 -0.45296 -0.44567 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36844 -0.34505 Alpha virt. eigenvalues -- -0.03570 -0.02014 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17501 0.18343 0.19150 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.083424 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.140039 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.140039 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.083419 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.150356 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.150344 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 H 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 H 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.861278 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.900621 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.900624 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861272 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.847283 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847284 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 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 C 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 C 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.909898 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.909897 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.678883 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.206908 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.206879 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.678888 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 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 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.258664 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.826732 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.826733 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265266 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.265271 Mulliken atomic charges: 1 1 C -0.083424 2 C -0.140039 3 C -0.140039 4 C -0.083419 5 C -0.150356 6 C -0.150344 7 H 0.138722 8 H 0.099379 9 H 0.099376 10 H 0.138728 11 H 0.152717 12 H 0.152716 13 H 0.090102 14 H 0.090103 15 C 0.321117 16 C -0.206908 17 C -0.206879 18 C 0.321112 19 O -0.258664 20 H 0.173268 21 H 0.173267 22 O -0.265266 23 O -0.265271 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055298 2 C 0.049442 3 C 0.049441 4 C 0.055309 5 C 0.002361 6 C 0.002372 15 C 0.321117 16 C -0.033639 17 C -0.033612 18 C 0.321112 19 O -0.258664 22 O -0.265266 23 O -0.265271 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8570 Y= 0.0003 Z= -1.9278 Tot= 6.1661 N-N= 4.686245946119D+02 E-N=-8.394524870025D+02 KE=-4.711712107103D+01 1|1|UNPC-CHWS-LAP65|FTS|RAM1|ZDO|C10H10O3|SL2010|01-Dec-2012|0||# opt= (calcfc,ts,noeigen) freq am1 geom=connectivity||Title Card Required||0 ,1|C,-1.3199962202,1.3473107296,0.2924575559|C,-2.4054676001,0.7468444 678,-0.5339047953|C,-2.3947844603,-0.776073812,-0.5393037487|C,-1.3009 00733,-1.3670963563,0.2827484128|C,-0.8601351519,-0.7094485872,1.42897 09397|C,-0.8699709216,0.6877333608,1.4339696049|H,-1.1764860082,2.4357 328544,0.1926977624|H,-3.3870432705,1.1065685903,-0.1152810818|H,-3.37 1161823,-1.1524974511,-0.1232101366|H,-1.1420104268,-2.4526286306,0.17 51286935|H,-0.3676092527,-1.2646679594,2.2417083769|H,-0.3852793417,1. 2440144,2.2506817732|H,-2.3478954155,1.1338631972,-1.5859275721|H,-2.3 31938583,-1.1547850565,-1.5940440476|C,1.4732662941,-1.1282238565,-0.2 277002918|C,0.2889007046,-0.6981746871,-1.0214959621|C,0.2790802619,0. 7102748869,-1.0163184133|C,1.4573944122,1.1509357688,-0.2193275837|O,2 .1483312435,0.0143916361,0.2454738291|H,-0.1179798525,-1.3428387344,-1 .804663162|H,-0.1367667006,1.3549531399,-1.7947468872|O,1.9291859481,2 .2330705771,0.0908118174|O,1.9601078972,-2.2059294778,0.0745019163||Ve rsion=EM64W-G09RevC.01|State=1-A|HF=-0.0515048|RMSD=3.868e-009|RMSF=3. 469e-006|Dipole=-2.2961995,-0.0130966,-0.782597|PG=C01 [X(C10H10O3)]|| @ TO SEE A WORLD IN A GRAIN OF SAND AND A HEAVEN IN A WILD FLOWER HOLD INFINITY IN THE PALM OF YOUR HAND AND ETERNITY IN AN HOUR -- WILLIAM BLAKE Job cpu time: 0 days 0 hours 0 minutes 25.0 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sat Dec 01 14:24:13 2012. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\sl2010\Desktop\Module 3\DielsAlder\OPT_FREQ_ENDO_AM1_SL2010.chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.3199962202,1.3473107296,0.2924575559 C,0,-2.4054676001,0.7468444678,-0.5339047953 C,0,-2.3947844603,-0.776073812,-0.5393037487 C,0,-1.300900733,-1.3670963563,0.2827484128 C,0,-0.8601351519,-0.7094485872,1.4289709397 C,0,-0.8699709216,0.6877333608,1.4339696049 H,0,-1.1764860082,2.4357328544,0.1926977624 H,0,-3.3870432705,1.1065685903,-0.1152810818 H,0,-3.371161823,-1.1524974511,-0.1232101366 H,0,-1.1420104268,-2.4526286306,0.1751286935 H,0,-0.3676092527,-1.2646679594,2.2417083769 H,0,-0.3852793417,1.2440144,2.2506817732 H,0,-2.3478954155,1.1338631972,-1.5859275721 H,0,-2.331938583,-1.1547850565,-1.5940440476 C,0,1.4732662941,-1.1282238565,-0.2277002918 C,0,0.2889007046,-0.6981746871,-1.0214959621 C,0,0.2790802619,0.7102748869,-1.0163184133 C,0,1.4573944122,1.1509357688,-0.2193275837 O,0,2.1483312435,0.0143916361,0.2454738291 H,0,-0.1179798525,-1.3428387344,-1.804663162 H,0,-0.1367667006,1.3549531399,-1.7947468872 O,0,1.9291859481,2.2330705771,0.0908118174 O,0,1.9601078972,-2.2059294778,0.0745019163 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4905 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3931 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.1024 calculate D2E/DX2 analytically ! ! R4 R(1,17) 2.1623 calculate D2E/DX2 analytically ! ! R5 R(1,21) 2.3993 calculate D2E/DX2 analytically ! ! R6 R(2,3) 1.523 calculate D2E/DX2 analytically ! ! R7 R(2,8) 1.1261 calculate D2E/DX2 analytically ! ! R8 R(2,13) 1.1224 calculate D2E/DX2 analytically ! ! R9 R(2,21) 2.6658 calculate D2E/DX2 analytically ! ! R10 R(3,4) 1.4905 calculate D2E/DX2 analytically ! ! R11 R(3,9) 1.1261 calculate D2E/DX2 analytically ! ! R12 R(3,14) 1.1224 calculate D2E/DX2 analytically ! ! R13 R(3,16) 2.7278 calculate D2E/DX2 analytically ! ! R14 R(3,20) 2.6657 calculate D2E/DX2 analytically ! ! R15 R(4,5) 1.3931 calculate D2E/DX2 analytically ! ! R16 R(4,10) 1.1024 calculate D2E/DX2 analytically ! ! R17 R(4,16) 2.1624 calculate D2E/DX2 analytically ! ! R18 R(4,20) 2.3994 calculate D2E/DX2 analytically ! ! R19 R(5,6) 1.3972 calculate D2E/DX2 analytically ! ! R20 R(5,11) 1.1006 calculate D2E/DX2 analytically ! ! R21 R(5,16) 2.7065 calculate D2E/DX2 analytically ! ! R22 R(6,12) 1.1006 calculate D2E/DX2 analytically ! ! R23 R(7,17) 2.5608 calculate D2E/DX2 analytically ! ! R24 R(10,16) 2.5608 calculate D2E/DX2 analytically ! ! R25 R(14,16) 2.7212 calculate D2E/DX2 analytically ! ! R26 R(15,16) 1.4892 calculate D2E/DX2 analytically ! ! R27 R(15,19) 1.409 calculate D2E/DX2 analytically ! ! R28 R(15,23) 1.2206 calculate D2E/DX2 analytically ! ! R29 R(16,17) 1.4085 calculate D2E/DX2 analytically ! ! R30 R(16,20) 1.0929 calculate D2E/DX2 analytically ! ! R31 R(17,18) 1.4892 calculate D2E/DX2 analytically ! ! R32 R(17,21) 1.0929 calculate D2E/DX2 analytically ! ! R33 R(18,19) 1.409 calculate D2E/DX2 analytically ! ! R34 R(18,22) 1.2206 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9216 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 116.2566 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 94.8359 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 119.9725 calculate D2E/DX2 analytically ! ! A5 A(6,1,17) 96.7525 calculate D2E/DX2 analytically ! ! A6 A(6,1,21) 123.7135 calculate D2E/DX2 analytically ! ! A7 A(7,1,21) 81.6006 calculate D2E/DX2 analytically ! ! A8 A(1,2,3) 113.5593 calculate D2E/DX2 analytically ! ! A9 A(1,2,8) 107.457 calculate D2E/DX2 analytically ! ! A10 A(1,2,13) 110.0825 calculate D2E/DX2 analytically ! ! A11 A(3,2,8) 109.0783 calculate D2E/DX2 analytically ! ! A12 A(3,2,13) 109.9446 calculate D2E/DX2 analytically ! ! A13 A(3,2,21) 102.7361 calculate D2E/DX2 analytically ! ! A14 A(8,2,13) 106.4386 calculate D2E/DX2 analytically ! ! A15 A(8,2,21) 147.646 calculate D2E/DX2 analytically ! ! A16 A(13,2,21) 55.5556 calculate D2E/DX2 analytically ! ! A17 A(2,3,4) 113.5595 calculate D2E/DX2 analytically ! ! A18 A(2,3,9) 109.0786 calculate D2E/DX2 analytically ! ! A19 A(2,3,14) 109.9449 calculate D2E/DX2 analytically ! ! A20 A(2,3,16) 88.795 calculate D2E/DX2 analytically ! ! A21 A(2,3,20) 102.7253 calculate D2E/DX2 analytically ! ! A22 A(4,3,9) 107.4564 calculate D2E/DX2 analytically ! ! A23 A(4,3,14) 110.083 calculate D2E/DX2 analytically ! ! A24 A(9,3,14) 106.4378 calculate D2E/DX2 analytically ! ! A25 A(9,3,16) 158.1064 calculate D2E/DX2 analytically ! ! A26 A(9,3,20) 147.6556 calculate D2E/DX2 analytically ! ! A27 A(14,3,20) 55.5557 calculate D2E/DX2 analytically ! ! A28 A(3,4,5) 119.9212 calculate D2E/DX2 analytically ! ! A29 A(3,4,10) 116.2573 calculate D2E/DX2 analytically ! ! A30 A(5,4,10) 119.9739 calculate D2E/DX2 analytically ! ! A31 A(5,4,20) 123.7148 calculate D2E/DX2 analytically ! ! A32 A(10,4,20) 81.6027 calculate D2E/DX2 analytically ! ! A33 A(4,5,6) 118.2157 calculate D2E/DX2 analytically ! ! A34 A(4,5,11) 120.7323 calculate D2E/DX2 analytically ! ! A35 A(6,5,11) 120.3279 calculate D2E/DX2 analytically ! ! A36 A(6,5,16) 90.1182 calculate D2E/DX2 analytically ! ! A37 A(11,5,16) 118.7305 calculate D2E/DX2 analytically ! ! A38 A(1,6,5) 118.2163 calculate D2E/DX2 analytically ! ! A39 A(1,6,12) 120.7309 calculate D2E/DX2 analytically ! ! A40 A(5,6,12) 120.3286 calculate D2E/DX2 analytically ! ! A41 A(16,15,19) 109.0179 calculate D2E/DX2 analytically ! ! A42 A(16,15,23) 134.7618 calculate D2E/DX2 analytically ! ! A43 A(19,15,23) 116.218 calculate D2E/DX2 analytically ! ! A44 A(3,16,5) 54.7005 calculate D2E/DX2 analytically ! ! A45 A(3,16,10) 49.3134 calculate D2E/DX2 analytically ! ! A46 A(3,16,15) 132.8411 calculate D2E/DX2 analytically ! ! A47 A(3,16,17) 91.206 calculate D2E/DX2 analytically ! ! A48 A(4,16,14) 50.7221 calculate D2E/DX2 analytically ! ! A49 A(4,16,15) 100.0133 calculate D2E/DX2 analytically ! ! A50 A(4,16,17) 107.5771 calculate D2E/DX2 analytically ! ! A51 A(5,16,10) 48.4582 calculate D2E/DX2 analytically ! ! A52 A(5,16,14) 77.3447 calculate D2E/DX2 analytically ! ! A53 A(5,16,15) 81.5951 calculate D2E/DX2 analytically ! ! A54 A(5,16,17) 89.8784 calculate D2E/DX2 analytically ! ! A55 A(5,16,20) 119.2274 calculate D2E/DX2 analytically ! ! A56 A(10,16,14) 56.3023 calculate D2E/DX2 analytically ! ! A57 A(10,16,15) 89.8549 calculate D2E/DX2 analytically ! ! A58 A(10,16,17) 132.8041 calculate D2E/DX2 analytically ! ! A59 A(10,16,20) 73.901 calculate D2E/DX2 analytically ! ! A60 A(14,16,15) 146.0625 calculate D2E/DX2 analytically ! ! A61 A(14,16,17) 99.3142 calculate D2E/DX2 analytically ! ! A62 A(14,16,20) 52.5339 calculate D2E/DX2 analytically ! ! A63 A(15,16,17) 106.9988 calculate D2E/DX2 analytically ! ! A64 A(15,16,20) 120.5105 calculate D2E/DX2 analytically ! ! A65 A(17,16,20) 126.1478 calculate D2E/DX2 analytically ! ! A66 A(1,17,16) 107.5763 calculate D2E/DX2 analytically ! ! A67 A(1,17,18) 100.0222 calculate D2E/DX2 analytically ! ! A68 A(7,17,16) 132.803 calculate D2E/DX2 analytically ! ! A69 A(7,17,18) 89.8678 calculate D2E/DX2 analytically ! ! A70 A(7,17,21) 73.8916 calculate D2E/DX2 analytically ! ! A71 A(16,17,18) 106.9981 calculate D2E/DX2 analytically ! ! A72 A(16,17,21) 126.1485 calculate D2E/DX2 analytically ! ! A73 A(18,17,21) 120.5096 calculate D2E/DX2 analytically ! ! A74 A(17,18,19) 109.0181 calculate D2E/DX2 analytically ! ! A75 A(17,18,22) 134.7615 calculate D2E/DX2 analytically ! ! A76 A(19,18,22) 116.2182 calculate D2E/DX2 analytically ! ! A77 A(15,19,18) 107.9643 calculate D2E/DX2 analytically ! ! A78 A(2,21,17) 81.5113 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -32.2102 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 88.5151 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,13) -155.9648 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 169.8739 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -69.4008 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,13) 46.1192 calculate D2E/DX2 analytically ! ! D7 D(17,1,2,3) 68.4415 calculate D2E/DX2 analytically ! ! D8 D(17,1,2,8) -170.8331 calculate D2E/DX2 analytically ! ! D9 D(17,1,2,13) -55.3131 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 33.6781 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,12) -156.0401 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,5) -169.2283 calculate D2E/DX2 analytically ! ! D13 D(7,1,6,12) 1.0534 calculate D2E/DX2 analytically ! ! D14 D(17,1,6,5) -65.8824 calculate D2E/DX2 analytically ! ! D15 D(17,1,6,12) 104.3994 calculate D2E/DX2 analytically ! ! D16 D(21,1,6,5) -68.7363 calculate D2E/DX2 analytically ! ! D17 D(21,1,6,12) 101.5455 calculate D2E/DX2 analytically ! ! D18 D(2,1,17,16) -63.4052 calculate D2E/DX2 analytically ! ! D19 D(2,1,17,18) -174.9599 calculate D2E/DX2 analytically ! ! D20 D(6,1,17,16) 57.5328 calculate D2E/DX2 analytically ! ! D21 D(6,1,17,18) -54.0218 calculate D2E/DX2 analytically ! ! D22 D(1,2,3,4) -0.0043 calculate D2E/DX2 analytically ! ! D23 D(1,2,3,9) 119.8035 calculate D2E/DX2 analytically ! ! D24 D(1,2,3,14) -123.835 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,16) -47.2936 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,20) -66.172 calculate D2E/DX2 analytically ! ! D27 D(8,2,3,4) -119.8124 calculate D2E/DX2 analytically ! ! D28 D(8,2,3,9) -0.0047 calculate D2E/DX2 analytically ! ! D29 D(8,2,3,14) 116.3568 calculate D2E/DX2 analytically ! ! D30 D(8,2,3,16) -167.1018 calculate D2E/DX2 analytically ! ! D31 D(8,2,3,20) 174.0198 calculate D2E/DX2 analytically ! ! D32 D(13,2,3,4) 123.8254 calculate D2E/DX2 analytically ! ! D33 D(13,2,3,9) -116.3668 calculate D2E/DX2 analytically ! ! D34 D(13,2,3,14) -0.0053 calculate D2E/DX2 analytically ! ! D35 D(13,2,3,16) 76.5361 calculate D2E/DX2 analytically ! ! D36 D(13,2,3,20) 57.6577 calculate D2E/DX2 analytically ! ! D37 D(21,2,3,4) 66.1595 calculate D2E/DX2 analytically ! ! D38 D(21,2,3,9) -174.0328 calculate D2E/DX2 analytically ! ! D39 D(21,2,3,14) -57.6713 calculate D2E/DX2 analytically ! ! D40 D(21,2,3,16) 18.8701 calculate D2E/DX2 analytically ! ! D41 D(21,2,3,20) -0.0083 calculate D2E/DX2 analytically ! ! D42 D(3,2,21,17) -54.7013 calculate D2E/DX2 analytically ! ! D43 D(8,2,21,17) 135.8861 calculate D2E/DX2 analytically ! ! D44 D(13,2,21,17) -160.3089 calculate D2E/DX2 analytically ! ! D45 D(2,3,4,5) 32.217 calculate D2E/DX2 analytically ! ! D46 D(2,3,4,10) -169.8623 calculate D2E/DX2 analytically ! ! D47 D(9,3,4,5) -88.5083 calculate D2E/DX2 analytically ! ! D48 D(9,3,4,10) 69.4124 calculate D2E/DX2 analytically ! ! D49 D(14,3,4,5) 155.9726 calculate D2E/DX2 analytically ! ! D50 D(14,3,4,10) -46.1066 calculate D2E/DX2 analytically ! ! D51 D(2,3,16,5) 89.0047 calculate D2E/DX2 analytically ! ! D52 D(2,3,16,10) 151.4325 calculate D2E/DX2 analytically ! ! D53 D(2,3,16,15) 114.7365 calculate D2E/DX2 analytically ! ! D54 D(2,3,16,17) 0.0078 calculate D2E/DX2 analytically ! ! D55 D(9,3,16,5) -56.527 calculate D2E/DX2 analytically ! ! D56 D(9,3,16,10) 5.9008 calculate D2E/DX2 analytically ! ! D57 D(9,3,16,15) -30.7952 calculate D2E/DX2 analytically ! ! D58 D(9,3,16,17) -145.5239 calculate D2E/DX2 analytically ! ! D59 D(3,4,5,6) -33.6797 calculate D2E/DX2 analytically ! ! D60 D(3,4,5,11) 156.0386 calculate D2E/DX2 analytically ! ! D61 D(10,4,5,6) 169.222 calculate D2E/DX2 analytically ! ! D62 D(10,4,5,11) -1.0597 calculate D2E/DX2 analytically ! ! D63 D(20,4,5,6) 68.725 calculate D2E/DX2 analytically ! ! D64 D(20,4,5,11) -101.5568 calculate D2E/DX2 analytically ! ! D65 D(16,4,20,3) -115.2605 calculate D2E/DX2 analytically ! ! D66 D(4,5,6,1) -0.0006 calculate D2E/DX2 analytically ! ! D67 D(4,5,6,12) -170.3229 calculate D2E/DX2 analytically ! ! D68 D(11,5,6,1) 170.3219 calculate D2E/DX2 analytically ! ! D69 D(11,5,6,12) -0.0004 calculate D2E/DX2 analytically ! ! D70 D(16,5,6,1) 46.3967 calculate D2E/DX2 analytically ! ! D71 D(16,5,6,12) -123.9256 calculate D2E/DX2 analytically ! ! D72 D(6,5,16,3) -91.558 calculate D2E/DX2 analytically ! ! D73 D(6,5,16,10) -155.4614 calculate D2E/DX2 analytically ! ! D74 D(6,5,16,14) -99.5701 calculate D2E/DX2 analytically ! ! D75 D(6,5,16,15) 107.2138 calculate D2E/DX2 analytically ! ! D76 D(6,5,16,17) 0.0059 calculate D2E/DX2 analytically ! ! D77 D(6,5,16,20) -132.4278 calculate D2E/DX2 analytically ! ! D78 D(11,5,16,3) 143.2042 calculate D2E/DX2 analytically ! ! D79 D(11,5,16,10) 79.3009 calculate D2E/DX2 analytically ! ! D80 D(11,5,16,14) 135.1922 calculate D2E/DX2 analytically ! ! D81 D(11,5,16,15) -18.024 calculate D2E/DX2 analytically ! ! D82 D(11,5,16,17) -125.2319 calculate D2E/DX2 analytically ! ! D83 D(11,5,16,20) 102.3345 calculate D2E/DX2 analytically ! ! D84 D(19,15,16,3) -107.946 calculate D2E/DX2 analytically ! ! D85 D(19,15,16,4) -111.6775 calculate D2E/DX2 analytically ! ! D86 D(19,15,16,5) -86.9573 calculate D2E/DX2 analytically ! ! D87 D(19,15,16,10) -134.8907 calculate D2E/DX2 analytically ! ! D88 D(19,15,16,14) -138.9142 calculate D2E/DX2 analytically ! ! D89 D(19,15,16,17) 0.3251 calculate D2E/DX2 analytically ! ! D90 D(19,15,16,20) 153.9755 calculate D2E/DX2 analytically ! ! D91 D(23,15,16,3) 72.6367 calculate D2E/DX2 analytically ! ! D92 D(23,15,16,4) 68.9052 calculate D2E/DX2 analytically ! ! D93 D(23,15,16,5) 93.6253 calculate D2E/DX2 analytically ! ! D94 D(23,15,16,10) 45.692 calculate D2E/DX2 analytically ! ! D95 D(23,15,16,14) 41.6685 calculate D2E/DX2 analytically ! ! D96 D(23,15,16,17) -179.0923 calculate D2E/DX2 analytically ! ! D97 D(23,15,16,20) -25.4419 calculate D2E/DX2 analytically ! ! D98 D(16,15,19,18) -0.5293 calculate D2E/DX2 analytically ! ! D99 D(23,15,19,18) 179.0095 calculate D2E/DX2 analytically ! ! D100 D(3,16,17,1) 29.1377 calculate D2E/DX2 analytically ! ! D101 D(3,16,17,7) 29.6102 calculate D2E/DX2 analytically ! ! D102 D(3,16,17,18) 135.8594 calculate D2E/DX2 analytically ! ! D103 D(3,16,17,21) -72.4075 calculate D2E/DX2 analytically ! ! D104 D(4,16,17,1) -0.0088 calculate D2E/DX2 analytically ! ! D105 D(4,16,17,7) 0.4637 calculate D2E/DX2 analytically ! ! D106 D(4,16,17,18) 106.713 calculate D2E/DX2 analytically ! ! D107 D(4,16,17,21) -101.554 calculate D2E/DX2 analytically ! ! D108 D(5,16,17,1) -25.5506 calculate D2E/DX2 analytically ! ! D109 D(5,16,17,7) -25.0781 calculate D2E/DX2 analytically ! ! D110 D(5,16,17,18) 81.1712 calculate D2E/DX2 analytically ! ! D111 D(5,16,17,21) -127.0958 calculate D2E/DX2 analytically ! ! D112 D(10,16,17,1) -0.4895 calculate D2E/DX2 analytically ! ! D113 D(10,16,17,7) -0.017 calculate D2E/DX2 analytically ! ! D114 D(10,16,17,18) 106.2322 calculate D2E/DX2 analytically ! ! D115 D(10,16,17,21) -102.0347 calculate D2E/DX2 analytically ! ! D116 D(14,16,17,1) 51.6016 calculate D2E/DX2 analytically ! ! D117 D(14,16,17,7) 52.0741 calculate D2E/DX2 analytically ! ! D118 D(14,16,17,18) 158.3234 calculate D2E/DX2 analytically ! ! D119 D(14,16,17,21) -49.9436 calculate D2E/DX2 analytically ! ! D120 D(15,16,17,1) -106.7211 calculate D2E/DX2 analytically ! ! D121 D(15,16,17,7) -106.2486 calculate D2E/DX2 analytically ! ! D122 D(15,16,17,18) 0.0006 calculate D2E/DX2 analytically ! ! D123 D(15,16,17,21) 151.7337 calculate D2E/DX2 analytically ! ! D124 D(20,16,17,1) 101.5438 calculate D2E/DX2 analytically ! ! D125 D(20,16,17,7) 102.0163 calculate D2E/DX2 analytically ! ! D126 D(20,16,17,18) -151.7344 calculate D2E/DX2 analytically ! ! D127 D(20,16,17,21) -0.0014 calculate D2E/DX2 analytically ! ! D128 D(1,17,18,19) 111.6789 calculate D2E/DX2 analytically ! ! D129 D(1,17,18,22) -68.9028 calculate D2E/DX2 analytically ! ! D130 D(7,17,18,19) 134.8937 calculate D2E/DX2 analytically ! ! D131 D(7,17,18,22) -45.6879 calculate D2E/DX2 analytically ! ! D132 D(16,17,18,19) -0.3261 calculate D2E/DX2 analytically ! ! D133 D(16,17,18,22) 179.0922 calculate D2E/DX2 analytically ! ! D134 D(21,17,18,19) -153.9752 calculate D2E/DX2 analytically ! ! D135 D(21,17,18,22) 25.4431 calculate D2E/DX2 analytically ! ! D136 D(7,17,21,2) -51.2864 calculate D2E/DX2 analytically ! ! D137 D(16,17,21,2) 80.3875 calculate D2E/DX2 analytically ! ! D138 D(18,17,21,2) -131.3261 calculate D2E/DX2 analytically ! ! D139 D(17,18,19,15) 0.5297 calculate D2E/DX2 analytically ! ! D140 D(22,18,19,15) -179.0099 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 -1.319996 1.347311 0.292458 2 6 0 -2.405468 0.746844 -0.533905 3 6 0 -2.394784 -0.776074 -0.539304 4 6 0 -1.300901 -1.367096 0.282748 5 6 0 -0.860135 -0.709449 1.428971 6 6 0 -0.869971 0.687733 1.433970 7 1 0 -1.176486 2.435733 0.192698 8 1 0 -3.387043 1.106569 -0.115281 9 1 0 -3.371162 -1.152497 -0.123210 10 1 0 -1.142010 -2.452629 0.175129 11 1 0 -0.367609 -1.264668 2.241708 12 1 0 -0.385279 1.244014 2.250682 13 1 0 -2.347895 1.133863 -1.585928 14 1 0 -2.331939 -1.154785 -1.594044 15 6 0 1.473266 -1.128224 -0.227700 16 6 0 0.288901 -0.698175 -1.021496 17 6 0 0.279080 0.710275 -1.016318 18 6 0 1.457394 1.150936 -0.219328 19 8 0 2.148331 0.014392 0.245474 20 1 0 -0.117980 -1.342839 -1.804663 21 1 0 -0.136767 1.354953 -1.794747 22 8 0 1.929186 2.233071 0.090812 23 8 0 1.960108 -2.205929 0.074502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490531 0.000000 3 C 2.521063 1.522965 0.000000 4 C 2.714492 2.521059 1.490523 0.000000 5 C 2.394451 2.891664 2.496736 1.393055 0.000000 6 C 1.393060 2.496753 2.891642 2.394439 1.397226 7 H 1.102366 2.211491 3.512233 3.805929 3.394203 8 H 2.120587 1.126116 2.169957 3.260282 3.473888 9 H 3.260230 2.169962 1.126118 2.120574 2.985099 10 H 3.805914 3.512219 2.211491 1.102365 2.165699 11 H 3.395446 3.987866 3.475945 2.172337 1.100633 12 H 2.172328 3.475955 3.987842 3.395442 2.171800 13 H 2.151852 1.122430 2.178412 3.292863 3.834168 14 H 3.292932 2.178416 1.122430 2.151852 3.391629 15 C 3.768441 4.319053 3.896527 2.830834 2.892178 16 C 2.915310 3.096037 2.727773 2.162401 2.706510 17 C 2.162349 2.727794 3.096180 2.915371 3.048420 18 C 2.830969 3.896659 4.319147 3.768389 3.398362 19 O 3.715935 4.677713 4.677672 3.715791 3.312926 20 H 3.616582 3.348761 2.665745 2.399412 3.377627 21 H 2.399273 2.665806 3.349038 3.616732 3.895815 22 O 3.373784 4.624755 5.305536 4.840610 4.269590 23 O 4.840672 5.305401 4.624536 3.373601 3.468114 6 7 8 9 10 6 C 0.000000 7 H 2.165689 0.000000 8 H 2.985172 2.597709 0.000000 9 H 3.473790 4.218032 2.259136 0.000000 10 H 3.394195 4.888515 4.218103 2.597780 0.000000 11 H 2.171792 4.306471 4.505013 3.824493 2.506332 12 H 1.100633 2.506292 3.824560 4.504900 4.306476 13 H 3.391618 2.496112 1.800937 2.900700 4.173536 14 H 3.834200 4.173648 2.900639 1.800928 2.496057 15 C 3.398471 4.460909 5.350658 4.845616 2.959052 16 C 3.048448 3.666470 4.194149 3.795969 2.560767 17 C 2.706425 2.560781 3.795969 4.194262 3.666470 18 C 2.892158 2.959357 4.845758 5.350701 4.460737 19 O 3.313014 4.113404 5.653615 5.653526 4.113087 20 H 3.895825 4.403123 4.420451 3.666975 2.489949 21 H 3.377481 2.489787 3.666960 4.420708 4.403249 22 O 3.468057 3.113945 5.438177 6.292977 5.603136 23 O 4.269752 5.603322 6.292908 5.437945 3.113539 11 12 13 14 15 11 H 0.000000 12 H 2.508761 0.000000 13 H 4.932067 4.310866 0.000000 14 H 4.310877 4.932103 2.288718 0.000000 15 C 3.083086 3.901805 4.643608 4.043165 0.000000 16 C 3.376451 3.864423 3.260006 2.721232 1.489220 17 C 3.864369 3.376321 2.721191 3.260312 2.329823 18 C 3.901599 3.083027 4.043281 4.643839 2.279230 19 O 3.457008 3.457168 4.982299 4.982331 1.408963 20 H 4.054818 4.817580 3.339824 2.231891 2.250541 21 H 4.817538 4.054573 2.231945 3.340336 3.348732 22 O 4.704870 3.316628 4.723678 5.698551 3.406995 23 O 3.316779 4.705179 5.698257 4.723411 1.220570 16 17 18 19 20 16 C 0.000000 17 C 1.408493 0.000000 18 C 2.329820 1.489228 0.000000 19 O 2.360179 2.360185 1.408959 0.000000 20 H 1.092929 2.234820 3.348732 3.343845 0.000000 21 H 2.234825 1.092927 2.250537 3.343842 2.697876 22 O 3.538356 2.503496 1.220569 2.234834 4.535509 23 O 2.503491 3.538360 3.406993 2.234835 2.931661 21 22 23 21 H 0.000000 22 O 2.931652 0.000000 23 O 4.535511 4.439138 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 -1.303454 1.357285 0.296819 2 6 0 -2.401691 0.761413 -0.515889 3 6 0 -2.401676 -0.761552 -0.515705 4 6 0 -1.303375 -1.357207 0.297060 5 6 0 -0.846038 -0.698466 1.436141 6 6 0 -0.846086 0.698759 1.436018 7 1 0 -1.153418 2.444302 0.191495 8 1 0 -3.376291 1.129538 -0.088365 9 1 0 -3.376235 -1.129598 -0.088013 10 1 0 -1.153189 -2.444213 0.191844 11 1 0 -0.348895 -1.254140 2.245751 12 1 0 -0.348990 1.254621 2.245529 13 1 0 -2.352462 1.144160 -1.569896 14 1 0 -2.352538 -1.144558 -1.569622 15 6 0 1.466882 -1.139650 -0.243278 16 6 0 0.277281 -0.704226 -1.026240 17 6 0 0.277329 0.704267 -1.026226 18 6 0 1.466980 1.139580 -0.243261 19 8 0 2.154819 -0.000066 0.218531 20 1 0 -0.142274 -1.348890 -1.802691 21 1 0 -0.142158 1.348985 -1.802666 22 8 0 1.949527 2.219512 0.057876 23 8 0 1.949346 -2.219625 0.057841 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577888 0.8581286 0.6509769 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 468.6245946119 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: \\ic.ac.uk\homes\sl2010\Desktop\Module 3\DielsAlder\OPT_FREQ_ENDO_AM1_SL2010.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=899243. SCF Done: E(RAM1) = -0.515047998225E-01 A.U. after 2 cycles Convg = 0.3649D-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=8.30D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.89D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.62D-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=5.92D-08 Max=7.51D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.89D-09 Max=1.04D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.29D-09 Max=6.50D-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 -- -1.55277 -1.45886 -1.44114 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19321 -1.18303 -0.97000 -0.89294 -0.87035 Alpha occ. eigenvalues -- -0.83218 -0.81049 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52975 -0.52506 Alpha occ. eigenvalues -- -0.48001 -0.47292 -0.45832 -0.45296 -0.44567 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36844 -0.34505 Alpha virt. eigenvalues -- -0.03570 -0.02014 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17501 0.18343 0.19150 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.083424 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.140039 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.140039 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.083419 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.150356 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.150344 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 H 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 H 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.861278 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.900621 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.900624 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861272 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.847283 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847284 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 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 C 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 C 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.909898 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.909897 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.678883 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.206908 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.206879 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.678888 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 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 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.258664 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.826732 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.826733 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265266 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.265271 Mulliken atomic charges: 1 1 C -0.083424 2 C -0.140039 3 C -0.140039 4 C -0.083419 5 C -0.150356 6 C -0.150344 7 H 0.138722 8 H 0.099379 9 H 0.099376 10 H 0.138728 11 H 0.152717 12 H 0.152716 13 H 0.090102 14 H 0.090103 15 C 0.321117 16 C -0.206908 17 C -0.206879 18 C 0.321112 19 O -0.258664 20 H 0.173268 21 H 0.173267 22 O -0.265266 23 O -0.265271 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055298 2 C 0.049442 3 C 0.049441 4 C 0.055309 5 C 0.002361 6 C 0.002372 15 C 0.321117 16 C -0.033639 17 C -0.033612 18 C 0.321112 19 O -0.258664 22 O -0.265266 23 O -0.265271 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.066544 2 C -0.041899 3 C -0.041896 4 C -0.066504 5 C -0.188997 6 C -0.188969 7 H 0.098170 8 H 0.050500 9 H 0.050498 10 H 0.098172 11 H 0.147455 12 H 0.147452 13 H 0.036082 14 H 0.036086 15 C 1.114999 16 C -0.150744 17 C -0.150650 18 C 1.114972 19 O -0.809740 20 H 0.116803 21 H 0.116793 22 O -0.711016 23 O -0.711025 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.031626 2 C 0.044684 3 C 0.044688 4 C 0.031668 5 C -0.041542 6 C -0.041517 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C 1.114999 16 C -0.033941 17 C -0.033858 18 C 1.114972 19 O -0.809740 20 H 0.000000 21 H 0.000000 22 O -0.711016 23 O -0.711025 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8570 Y= 0.0003 Z= -1.9278 Tot= 6.1661 N-N= 4.686245946119D+02 E-N=-8.394524869979D+02 KE=-4.711712107099D+01 Exact polarizability: 98.588 0.000 121.593 -0.851 0.000 82.630 Approx polarizability: 66.325 0.000 116.027 -0.817 0.000 72.228 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 --- -806.4125 -1.5844 -1.5127 -0.5645 -0.0104 0.5099 Low frequencies --- 1.0490 62.4189 111.7422 ****** 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 -- -806.4125 62.4189 111.7422 Red. masses -- 6.7026 4.3327 6.8014 Frc consts -- 2.5681 0.0099 0.0500 IR Inten -- 71.5686 1.5334 3.4376 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 0.01 0.00 0.00 -0.01 -0.11 -0.11 0.04 0.00 0.07 3 6 0.01 0.00 0.00 0.01 -0.11 0.11 0.04 0.00 0.07 4 6 -0.24 -0.07 0.25 0.09 0.03 0.12 0.13 0.00 -0.05 5 6 -0.02 -0.09 -0.06 0.06 0.16 0.06 0.27 0.00 -0.11 6 6 -0.02 0.09 -0.06 -0.06 0.16 -0.06 0.27 0.00 -0.11 7 1 -0.06 0.02 0.03 -0.18 0.04 -0.19 0.12 0.00 -0.07 8 1 -0.04 -0.02 -0.08 -0.06 -0.07 -0.25 0.09 0.00 0.17 9 1 -0.04 0.02 -0.08 0.06 -0.07 0.25 0.09 0.00 0.17 10 1 -0.06 -0.02 0.03 0.18 0.04 0.19 0.12 0.00 -0.07 11 1 0.22 0.05 -0.10 0.11 0.27 0.09 0.38 0.00 -0.17 12 1 0.22 -0.05 -0.10 -0.11 0.27 -0.09 0.38 0.00 -0.17 13 1 0.08 0.01 0.01 0.07 -0.27 -0.17 -0.07 0.00 0.06 14 1 0.08 -0.01 0.01 -0.07 -0.27 0.17 -0.06 0.00 0.06 15 6 0.02 0.00 0.01 -0.02 -0.02 -0.08 -0.11 0.00 0.01 16 6 0.23 0.12 -0.23 -0.02 0.06 -0.03 0.01 0.00 -0.17 17 6 0.23 -0.12 -0.23 0.02 0.06 0.03 0.01 0.00 -0.17 18 6 0.02 0.00 0.01 0.02 -0.02 0.08 -0.11 0.00 0.01 19 8 0.02 0.00 0.03 0.00 -0.07 0.00 -0.17 0.00 0.10 20 1 -0.28 -0.12 0.26 -0.09 0.10 -0.03 0.04 -0.01 -0.17 21 1 -0.28 0.12 0.26 0.09 0.10 0.03 0.04 0.01 -0.17 22 8 -0.01 0.00 0.00 0.03 -0.05 0.19 -0.20 0.01 0.15 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 -- 113.6066 166.3818 188.0643 Red. masses -- 7.1837 15.5207 2.2255 Frc consts -- 0.0546 0.2531 0.0464 IR Inten -- 0.2325 0.9930 0.4173 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.07 -0.06 0.02 0.00 -0.01 -0.09 0.05 0.03 2 6 0.02 0.14 0.02 0.01 0.00 0.02 -0.13 -0.01 0.12 3 6 -0.02 0.14 -0.02 0.01 0.00 0.02 0.13 -0.01 -0.12 4 6 -0.11 0.07 0.06 0.02 0.00 0.00 0.09 0.05 -0.03 5 6 -0.07 0.08 0.04 0.05 0.00 -0.01 0.02 0.08 0.00 6 6 0.07 0.08 -0.04 0.05 0.00 -0.01 -0.02 0.08 0.00 7 1 0.24 0.05 -0.13 0.01 0.00 -0.01 -0.11 0.05 -0.03 8 1 0.07 0.16 0.12 0.01 0.00 0.04 -0.11 -0.24 0.37 9 1 -0.07 0.16 -0.12 0.01 0.00 0.04 0.11 -0.24 -0.37 10 1 -0.24 0.05 0.13 0.01 0.00 -0.01 0.11 0.05 0.03 11 1 -0.15 0.07 0.08 0.07 0.00 -0.03 0.00 0.09 0.02 12 1 0.15 0.07 -0.08 0.07 0.00 -0.03 0.00 0.09 -0.02 13 1 -0.06 0.16 0.02 -0.01 0.00 0.02 -0.38 0.17 0.18 14 1 0.06 0.16 -0.02 -0.01 0.00 0.02 0.38 0.17 -0.18 15 6 0.11 -0.08 -0.02 -0.07 0.00 0.08 0.01 -0.03 0.00 16 6 0.02 -0.18 0.05 0.00 0.00 -0.02 0.01 -0.02 0.00 17 6 -0.02 -0.18 -0.05 0.00 0.00 -0.02 -0.01 -0.02 0.00 18 6 -0.11 -0.08 0.02 -0.07 0.00 0.08 -0.01 -0.03 0.00 19 8 0.00 -0.01 0.00 -0.44 0.00 0.64 0.00 -0.03 0.00 20 1 0.02 -0.26 0.12 0.04 0.00 -0.04 0.06 -0.02 -0.04 21 1 -0.02 -0.26 -0.12 0.04 0.00 -0.04 -0.06 -0.02 0.04 22 8 -0.32 -0.02 0.15 0.21 -0.01 -0.36 0.01 -0.04 -0.01 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 -- 221.7844 241.4319 340.3443 Red. masses -- 4.0735 3.2212 3.0427 Frc consts -- 0.1181 0.1106 0.2077 IR Inten -- 4.6943 0.6167 0.4184 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 0.22 0.00 -0.07 -0.02 -0.07 0.06 -0.07 0.00 0.11 3 6 0.22 0.00 -0.07 0.02 -0.07 -0.06 -0.07 0.00 0.11 4 6 0.10 0.00 0.09 -0.16 -0.08 0.15 0.08 0.03 -0.07 5 6 -0.09 0.00 0.17 -0.12 -0.02 0.08 -0.15 0.00 0.05 6 6 -0.09 0.00 0.17 0.12 -0.02 -0.08 -0.15 0.00 0.05 7 1 0.14 0.00 0.11 0.16 -0.08 -0.20 0.21 -0.06 -0.15 8 1 0.15 -0.01 -0.21 0.09 -0.13 0.35 0.03 0.00 0.33 9 1 0.15 0.01 -0.22 -0.09 -0.13 -0.35 0.03 0.00 0.33 10 1 0.14 0.00 0.11 -0.16 -0.08 0.20 0.21 0.06 -0.15 11 1 -0.24 0.00 0.26 -0.24 0.00 0.17 -0.31 0.00 0.14 12 1 -0.24 0.00 0.26 0.24 0.00 -0.17 -0.31 0.00 0.14 13 1 0.36 0.00 -0.06 -0.28 0.01 0.08 -0.28 0.01 0.11 14 1 0.36 0.00 -0.06 0.28 0.01 -0.08 -0.28 -0.01 0.11 15 6 -0.05 0.00 -0.05 -0.03 0.05 -0.02 0.04 0.00 -0.06 16 6 -0.02 0.00 -0.07 0.00 0.07 -0.01 0.09 0.00 -0.14 17 6 -0.02 0.00 -0.07 0.00 0.07 0.01 0.09 0.00 -0.14 18 6 -0.05 0.00 -0.05 0.03 0.05 0.02 0.04 0.00 -0.06 19 8 -0.07 0.00 -0.02 0.00 0.03 0.00 -0.03 0.00 0.03 20 1 -0.04 -0.01 -0.05 -0.08 0.06 0.05 0.07 0.00 -0.13 21 1 -0.04 0.01 -0.05 0.08 0.06 -0.05 0.07 0.00 -0.13 22 8 -0.10 0.02 -0.05 0.05 0.03 0.04 0.03 -0.02 0.04 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 -- 392.2962 447.5236 492.3745 Red. masses -- 10.8458 7.7052 2.1133 Frc consts -- 0.9834 0.9092 0.3019 IR Inten -- 18.4970 0.2207 0.3113 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 -0.05 0.00 0.05 0.00 -0.04 0.03 0.01 0.01 0.01 3 6 -0.05 0.00 0.05 0.00 -0.04 -0.03 -0.01 0.01 -0.01 4 6 0.03 0.01 -0.06 0.06 0.00 -0.07 -0.09 -0.03 0.06 5 6 -0.04 0.00 -0.03 -0.03 -0.02 0.00 0.17 0.01 -0.08 6 6 -0.04 0.00 -0.03 0.03 -0.02 0.00 -0.17 0.01 0.08 7 1 0.10 -0.02 -0.12 -0.02 -0.02 0.02 0.13 -0.03 -0.06 8 1 0.01 0.00 0.18 -0.02 -0.08 0.01 0.09 0.01 0.19 9 1 0.01 0.00 0.18 0.02 -0.08 -0.01 -0.09 0.01 -0.19 10 1 0.10 0.02 -0.12 0.02 -0.02 -0.02 -0.13 -0.03 0.06 11 1 -0.07 0.00 -0.01 -0.10 -0.06 0.02 0.53 0.06 -0.26 12 1 -0.07 0.00 -0.01 0.10 -0.06 -0.02 -0.53 0.06 0.26 13 1 -0.17 0.01 0.05 0.03 -0.01 0.04 -0.14 0.04 0.02 14 1 -0.17 -0.01 0.05 -0.03 -0.01 -0.04 0.14 0.04 -0.02 15 6 0.14 0.01 0.11 -0.13 0.08 0.29 0.00 0.01 0.02 16 6 0.17 0.02 0.10 -0.20 -0.02 0.32 0.00 -0.01 0.02 17 6 0.17 -0.02 0.10 0.20 -0.02 -0.32 0.00 -0.01 -0.02 18 6 0.14 -0.01 0.11 0.13 0.08 -0.29 0.00 0.01 -0.02 19 8 0.25 0.00 0.15 0.00 0.07 0.00 0.00 0.01 0.00 20 1 0.20 -0.01 0.11 -0.09 -0.18 0.37 -0.03 -0.05 0.07 21 1 0.20 0.01 0.11 0.09 -0.18 -0.37 0.03 -0.05 -0.07 22 8 -0.32 0.28 -0.22 0.03 -0.01 0.16 0.01 0.00 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 -- 549.6583 583.2026 600.5879 Red. masses -- 6.4140 5.5391 5.4333 Frc consts -- 1.1417 1.1100 1.1547 IR Inten -- 11.8646 0.8283 0.7989 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 -0.06 0.09 -0.06 -0.18 0.20 -0.12 0.15 0.03 0.11 3 6 0.06 0.09 0.06 0.18 0.20 0.12 0.15 -0.03 0.11 4 6 0.04 -0.02 0.04 0.09 -0.06 0.12 0.05 -0.31 -0.02 5 6 0.01 -0.06 0.06 0.10 -0.18 0.17 -0.11 -0.02 -0.19 6 6 -0.01 -0.06 -0.06 -0.10 -0.18 -0.17 -0.11 0.02 -0.19 7 1 0.03 -0.02 0.02 0.06 -0.06 0.06 0.07 0.30 0.00 8 1 -0.08 0.10 -0.12 -0.19 0.14 -0.08 0.16 -0.13 0.28 9 1 0.08 0.10 0.12 0.19 0.14 0.08 0.16 0.13 0.28 10 1 -0.03 -0.02 -0.02 -0.06 -0.06 -0.06 0.07 -0.30 0.00 11 1 -0.05 -0.02 0.12 0.09 -0.04 0.26 -0.15 0.19 -0.01 12 1 0.05 -0.02 -0.12 -0.09 -0.04 -0.26 -0.15 -0.19 -0.01 13 1 -0.05 0.05 -0.07 -0.28 0.17 -0.12 -0.11 -0.03 0.08 14 1 0.05 0.05 0.07 0.28 0.17 0.12 -0.11 0.03 0.08 15 6 0.23 0.13 0.04 -0.09 -0.04 0.00 -0.07 0.00 0.08 16 6 0.19 -0.13 0.01 -0.06 0.05 0.02 -0.04 0.01 0.05 17 6 -0.19 -0.13 -0.01 0.06 0.05 -0.02 -0.04 -0.01 0.05 18 6 -0.23 0.13 -0.04 0.09 -0.04 0.00 -0.07 0.00 0.08 19 8 0.00 0.20 0.00 0.00 -0.06 0.00 0.01 0.00 -0.06 20 1 0.32 -0.33 0.11 -0.12 0.09 0.01 -0.06 0.00 0.06 21 1 -0.32 -0.33 -0.11 0.12 0.09 -0.01 -0.06 0.00 0.06 22 8 0.19 -0.09 0.09 -0.05 0.03 -0.02 0.02 -0.01 -0.02 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 -- 677.8495 698.3431 732.3110 Red. masses -- 7.2712 12.1319 5.8998 Frc consts -- 1.9684 3.4859 1.8641 IR Inten -- 6.6267 1.3992 5.9342 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 -0.02 -0.01 -0.02 -0.01 0.00 0.00 0.01 0.00 -0.02 3 6 -0.02 0.01 -0.02 -0.01 0.00 0.00 -0.01 0.00 0.02 4 6 0.03 0.11 -0.02 0.00 0.02 0.00 -0.03 0.01 0.02 5 6 0.01 -0.01 0.05 0.00 0.00 0.01 -0.01 0.00 0.01 6 6 0.01 0.01 0.05 0.00 0.00 0.01 0.01 0.00 -0.01 7 1 0.21 -0.15 -0.18 0.00 -0.02 -0.02 -0.15 0.05 0.12 8 1 0.02 0.01 0.04 0.00 0.00 0.00 0.02 0.02 -0.01 9 1 0.02 -0.01 0.04 0.00 0.00 0.00 -0.02 0.02 0.01 10 1 0.21 0.15 -0.18 0.00 0.02 -0.02 0.15 0.05 -0.12 11 1 0.02 -0.06 0.00 0.01 -0.01 0.00 -0.02 0.01 0.01 12 1 0.02 0.06 0.00 0.01 0.01 0.00 0.02 0.01 -0.01 13 1 -0.03 0.04 0.00 -0.01 0.00 0.00 -0.02 -0.03 -0.03 14 1 -0.03 -0.04 0.00 -0.01 0.00 0.00 0.02 -0.03 0.03 15 6 -0.26 0.04 0.36 -0.06 -0.39 0.06 -0.09 -0.05 0.31 16 6 0.05 0.03 -0.11 0.11 -0.03 0.04 0.22 0.17 -0.11 17 6 0.05 -0.03 -0.11 0.11 0.03 0.04 -0.22 0.17 0.11 18 6 -0.26 -0.04 0.36 -0.06 0.39 0.06 0.09 -0.05 -0.31 19 8 0.13 0.00 -0.18 -0.33 0.00 -0.26 0.00 -0.02 0.00 20 1 0.31 -0.09 -0.15 -0.01 0.25 -0.13 0.41 0.19 -0.20 21 1 0.31 0.09 -0.15 -0.01 -0.25 -0.13 -0.41 0.19 0.20 22 8 0.05 -0.06 -0.09 0.13 0.37 0.06 -0.09 -0.10 0.03 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 -- 773.3474 800.3267 801.8311 Red. masses -- 6.3597 1.2579 1.1393 Frc consts -- 2.2410 0.4747 0.4316 IR Inten -- 2.2979 0.9683 62.5170 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 -0.01 0.00 -0.05 0.00 0.08 0.00 0.01 0.02 3 6 -0.02 -0.01 0.00 -0.05 0.00 0.08 0.00 -0.01 0.02 4 6 -0.02 0.02 0.01 0.00 -0.04 0.00 0.01 0.00 0.00 5 6 0.00 -0.03 0.02 0.01 0.01 -0.02 -0.06 -0.01 0.01 6 6 0.00 -0.03 -0.02 0.01 -0.01 -0.02 -0.06 0.01 0.01 7 1 -0.13 0.05 0.12 -0.06 0.05 0.03 0.39 -0.08 -0.27 8 1 0.04 -0.01 0.06 -0.11 0.24 -0.34 -0.03 0.07 -0.12 9 1 -0.04 -0.01 -0.06 -0.11 -0.24 -0.34 -0.03 -0.07 -0.12 10 1 0.13 0.05 -0.12 -0.07 -0.05 0.03 0.39 0.08 -0.27 11 1 0.04 -0.03 -0.01 -0.12 0.02 0.07 0.40 0.06 -0.22 12 1 -0.04 -0.03 0.01 -0.12 -0.02 0.07 0.40 -0.06 -0.22 13 1 -0.03 0.00 0.01 0.35 -0.26 -0.02 0.12 -0.08 -0.01 14 1 0.03 0.00 -0.01 0.35 0.26 -0.02 0.12 0.08 -0.01 15 6 0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 -0.01 16 6 0.01 0.27 0.24 0.01 -0.02 -0.02 -0.01 0.01 0.03 17 6 -0.01 0.27 -0.24 0.01 0.02 -0.02 -0.01 -0.01 0.03 18 6 -0.25 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 -0.01 19 8 0.00 -0.02 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 20 1 -0.19 0.26 0.34 0.23 0.03 -0.19 -0.07 0.01 0.06 21 1 0.19 0.26 -0.34 0.23 -0.03 -0.19 -0.07 -0.01 0.06 22 8 -0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 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 -- 879.6835 895.8288 974.0027 Red. masses -- 1.5251 1.1396 1.5953 Frc consts -- 0.6954 0.5388 0.8917 IR Inten -- 1.6591 15.7532 0.1907 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 0.07 -0.02 -0.01 0.02 0.00 -0.01 -0.07 0.03 0.01 3 6 -0.07 -0.02 0.01 0.02 0.00 -0.01 0.07 0.03 -0.01 4 6 -0.02 0.08 0.02 -0.02 -0.02 0.01 -0.01 -0.08 0.01 5 6 -0.01 -0.04 0.08 -0.05 0.01 0.04 -0.10 0.04 -0.03 6 6 0.01 -0.04 -0.08 -0.05 -0.01 0.04 0.10 0.04 0.03 7 1 -0.45 0.18 0.37 -0.21 0.06 0.19 -0.32 -0.01 0.14 8 1 0.15 -0.02 0.19 0.01 -0.11 0.09 -0.12 0.03 -0.14 9 1 -0.15 -0.02 -0.19 0.01 0.11 0.09 0.12 0.03 0.14 10 1 0.45 0.18 -0.37 -0.21 -0.06 0.19 0.32 -0.01 -0.14 11 1 0.17 -0.01 -0.01 0.35 0.05 -0.18 0.22 0.05 -0.21 12 1 -0.17 -0.01 0.01 0.35 -0.05 -0.18 -0.22 0.05 0.21 13 1 -0.12 -0.02 -0.01 -0.06 0.09 0.03 0.09 0.07 0.02 14 1 0.12 -0.02 0.01 -0.06 -0.09 0.03 -0.09 0.07 -0.02 15 6 -0.01 0.00 -0.01 0.01 0.00 -0.01 -0.02 0.00 0.00 16 6 -0.01 -0.04 0.00 0.00 -0.02 -0.02 0.05 0.00 -0.01 17 6 0.01 -0.04 0.00 0.00 0.02 -0.02 -0.05 0.00 0.01 18 6 0.01 0.00 0.01 0.01 0.00 -0.01 0.02 0.00 0.00 19 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 -0.02 0.00 20 1 0.01 -0.06 0.00 0.35 0.09 -0.31 -0.30 -0.15 0.31 21 1 -0.02 -0.06 0.01 0.35 -0.09 -0.31 0.30 -0.15 -0.31 22 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 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 -- 980.7541 982.9057 995.1551 Red. masses -- 1.3121 1.4264 1.9001 Frc consts -- 0.7436 0.8119 1.1087 IR Inten -- 1.7836 6.1695 0.0640 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 -0.01 0.03 -0.03 -0.02 0.00 0.01 0.00 -0.04 0.08 3 6 -0.01 -0.03 -0.03 0.02 0.00 -0.01 0.00 -0.04 -0.08 4 6 -0.06 -0.04 0.05 0.02 0.02 -0.01 0.00 0.12 0.00 5 6 0.05 0.00 0.00 -0.11 -0.02 0.07 0.04 -0.06 0.08 6 6 0.05 0.00 0.00 0.11 -0.02 -0.07 -0.04 -0.06 -0.08 7 1 0.38 -0.05 -0.23 0.20 -0.03 -0.14 0.26 0.06 -0.14 8 1 -0.07 -0.16 0.01 -0.04 -0.01 -0.06 -0.11 -0.13 -0.14 9 1 -0.07 0.16 0.01 0.04 -0.01 0.06 0.11 -0.13 0.14 10 1 0.38 0.05 -0.23 -0.20 -0.03 0.14 -0.26 0.06 0.14 11 1 -0.19 -0.01 0.14 0.49 0.03 -0.26 0.10 -0.08 0.02 12 1 -0.19 0.01 0.15 -0.49 0.03 0.26 -0.10 -0.08 -0.02 13 1 -0.05 0.18 0.03 0.02 -0.03 0.00 0.24 -0.06 0.08 14 1 -0.05 -0.18 0.03 -0.02 -0.03 0.00 -0.24 -0.06 -0.08 15 6 0.01 0.00 -0.02 0.01 0.00 0.00 -0.02 0.00 0.01 16 6 -0.01 0.00 0.03 -0.03 0.00 0.02 0.06 0.01 -0.04 17 6 -0.01 0.00 0.03 0.03 0.00 -0.02 -0.06 0.01 0.04 18 6 0.01 0.00 -0.02 -0.01 0.00 0.00 0.02 0.00 -0.01 19 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 1 0.24 0.18 -0.27 0.22 0.11 -0.22 -0.33 -0.15 0.31 21 1 0.24 -0.18 -0.27 -0.22 0.11 0.22 0.33 -0.15 -0.31 22 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 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 -- 1058.7465 1060.4007 1071.3771 Red. masses -- 2.1778 1.6519 1.9844 Frc consts -- 1.4383 1.0944 1.3420 IR Inten -- 1.7684 2.3187 7.1410 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 -0.10 0.14 -0.07 -0.01 0.01 0.12 0.03 0.00 -0.04 3 6 -0.10 -0.14 -0.07 0.01 0.01 -0.12 -0.03 0.00 0.04 4 6 0.07 -0.07 0.02 -0.04 -0.04 0.04 0.04 -0.01 -0.02 5 6 0.01 0.02 0.02 0.05 0.00 0.04 -0.02 0.00 0.00 6 6 0.01 -0.02 0.02 -0.05 0.00 -0.04 0.02 0.00 0.00 7 1 0.25 0.09 0.45 -0.21 0.01 0.08 0.04 -0.03 -0.04 8 1 -0.08 0.17 -0.08 -0.11 0.08 -0.20 0.09 0.00 0.15 9 1 -0.08 -0.17 -0.08 0.11 0.07 0.20 -0.09 0.00 -0.15 10 1 0.25 -0.09 0.45 0.22 0.01 -0.08 -0.04 -0.03 0.04 11 1 0.09 0.16 0.08 0.03 0.20 0.18 0.03 0.02 -0.02 12 1 0.09 -0.16 0.08 -0.03 0.20 -0.18 -0.03 0.02 0.02 13 1 -0.08 0.18 -0.04 0.40 0.13 0.16 -0.11 0.04 -0.02 14 1 -0.08 -0.18 -0.04 -0.40 0.13 -0.16 0.11 0.04 0.02 15 6 0.01 -0.01 0.02 0.01 -0.01 0.01 0.03 -0.03 0.05 16 6 -0.03 -0.01 -0.05 -0.04 -0.02 0.00 -0.06 -0.03 -0.09 17 6 -0.03 0.01 -0.05 0.04 -0.02 0.00 0.06 -0.03 0.09 18 6 0.01 0.01 0.02 -0.01 -0.01 -0.01 -0.03 -0.03 -0.05 19 8 0.03 0.00 0.01 0.00 0.06 0.00 0.00 0.16 0.00 20 1 -0.05 -0.20 0.11 0.06 0.19 -0.22 -0.56 0.30 -0.08 21 1 -0.05 0.20 0.11 -0.06 0.19 0.22 0.56 0.30 0.08 22 8 0.01 0.03 0.01 0.00 -0.02 0.00 -0.01 -0.06 0.00 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 -- 1094.0716 1099.5522 1099.7031 Red. masses -- 1.5975 2.3353 1.7799 Frc consts -- 1.1266 1.6635 1.2682 IR Inten -- 5.1848 7.7851 13.9650 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 0.03 -0.02 -0.01 0.02 -0.01 -0.10 -0.01 -0.02 3 6 -0.03 -0.03 -0.02 -0.01 -0.02 -0.01 0.10 -0.01 0.02 4 6 0.03 0.00 0.00 0.00 0.00 0.00 -0.10 0.08 0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.05 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.05 7 1 -0.03 0.03 0.16 0.03 0.00 0.05 -0.05 0.11 0.16 8 1 0.05 0.19 0.01 0.01 0.03 0.03 -0.23 -0.18 -0.22 9 1 0.05 -0.19 0.01 0.01 -0.03 0.03 0.23 -0.18 0.22 10 1 -0.03 -0.03 0.16 0.03 0.00 0.05 0.05 0.11 -0.16 11 1 0.02 0.03 0.01 0.00 0.01 0.01 -0.14 -0.34 -0.19 12 1 0.02 -0.03 0.01 0.00 -0.01 0.01 0.14 -0.34 0.19 13 1 -0.06 -0.05 -0.05 0.01 0.03 0.01 -0.08 -0.25 -0.10 14 1 -0.06 0.05 -0.05 0.01 -0.03 0.01 0.08 -0.25 0.10 15 6 -0.03 0.02 -0.01 0.00 0.04 -0.03 0.00 -0.01 0.00 16 6 0.11 0.03 0.06 0.12 -0.01 0.10 -0.04 -0.02 0.01 17 6 0.11 -0.03 0.06 0.12 0.01 0.10 0.04 -0.02 -0.01 18 6 -0.03 -0.02 -0.01 0.00 -0.04 -0.03 0.00 -0.01 0.00 19 8 -0.03 0.00 -0.02 -0.16 0.00 -0.10 0.00 0.06 0.00 20 1 -0.27 0.55 -0.16 0.43 -0.42 0.28 0.01 0.12 -0.14 21 1 -0.27 -0.55 -0.16 0.43 0.42 0.28 -0.01 0.12 0.14 22 8 -0.02 -0.05 -0.02 -0.04 -0.06 -0.02 0.00 -0.02 0.00 23 8 -0.02 0.05 -0.02 -0.04 0.06 -0.02 0.00 -0.02 0.00 34 35 36 A A A Frequencies -- 1165.4627 1170.7329 1182.0140 Red. masses -- 1.2127 1.1503 1.2224 Frc consts -- 0.9705 0.9289 1.0062 IR Inten -- 1.6769 1.5632 0.7489 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 0.00 0.00 -0.05 -0.04 0.00 0.07 -0.04 -0.02 -0.02 3 6 0.00 0.00 -0.05 0.04 0.00 -0.07 -0.04 0.02 -0.02 4 6 -0.01 -0.04 0.02 0.02 0.00 0.00 0.05 -0.04 -0.01 5 6 0.02 -0.03 0.04 0.00 -0.01 0.00 0.01 -0.02 0.04 6 6 0.02 0.03 0.04 0.00 -0.01 0.00 0.01 0.02 0.04 7 1 -0.05 0.03 -0.19 -0.09 0.00 -0.12 -0.28 0.05 -0.34 8 1 0.22 0.36 0.16 0.16 0.51 0.07 -0.12 -0.14 -0.11 9 1 0.22 -0.36 0.16 -0.16 0.51 -0.07 -0.12 0.14 -0.11 10 1 -0.05 -0.03 -0.19 0.09 0.00 0.12 -0.28 -0.05 -0.34 11 1 0.03 -0.01 0.05 -0.01 -0.05 -0.02 0.13 0.38 0.25 12 1 0.03 0.01 0.05 0.01 -0.05 0.02 0.13 -0.38 0.25 13 1 -0.26 -0.35 -0.19 -0.05 -0.41 -0.09 0.00 0.11 0.03 14 1 -0.26 0.35 -0.19 0.05 -0.41 0.09 0.00 -0.11 0.03 15 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 17 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 18 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.12 -0.06 -0.03 -0.03 0.00 0.01 -0.06 0.00 0.04 21 1 0.12 0.06 -0.03 0.03 0.00 -0.01 -0.06 0.00 0.04 22 8 0.00 0.01 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 -- 1201.5467 1204.1025 1208.9292 Red. masses -- 1.4138 1.1492 3.0692 Frc consts -- 1.2026 0.9817 2.6429 IR Inten -- 1.1225 33.0424 234.0745 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.08 0.02 0.01 -0.01 0.02 -0.02 0.00 0.00 2 6 0.02 -0.04 0.00 -0.02 -0.01 0.01 0.02 0.01 0.00 3 6 0.02 0.04 0.00 0.02 -0.01 -0.01 -0.02 0.01 0.00 4 6 -0.03 0.08 0.02 -0.01 -0.01 -0.02 0.02 0.00 0.00 5 6 -0.02 0.05 -0.07 -0.01 0.02 0.00 0.00 -0.01 0.00 6 6 -0.02 -0.05 -0.07 0.01 0.02 0.00 0.00 -0.01 0.00 7 1 0.14 -0.09 0.15 0.33 -0.01 0.46 -0.18 0.00 -0.31 8 1 0.13 0.12 0.13 -0.01 0.01 0.00 0.03 0.04 0.01 9 1 0.13 -0.11 0.13 0.01 0.01 0.00 -0.03 0.04 -0.01 10 1 0.14 0.09 0.15 -0.33 -0.01 -0.46 0.18 0.00 0.31 11 1 0.04 0.56 0.24 0.06 0.30 0.15 -0.02 -0.14 -0.08 12 1 0.04 -0.56 0.24 -0.06 0.30 -0.15 0.02 -0.14 0.08 13 1 0.02 -0.08 -0.01 -0.06 -0.21 -0.06 0.02 0.13 0.04 14 1 0.02 0.08 -0.01 0.06 -0.21 0.06 -0.02 0.13 -0.04 15 6 0.00 0.00 0.00 -0.03 -0.03 -0.02 -0.12 -0.14 -0.10 16 6 -0.02 0.01 0.00 0.01 0.01 0.01 0.01 0.05 0.02 17 6 -0.02 -0.01 0.00 -0.01 0.01 -0.01 -0.01 0.05 -0.02 18 6 0.00 0.00 0.00 0.03 -0.03 0.02 0.12 -0.14 0.10 19 8 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.25 0.00 20 1 0.07 0.01 -0.04 0.04 -0.08 0.06 0.33 -0.33 0.16 21 1 0.07 -0.01 -0.04 -0.04 -0.08 -0.06 -0.33 -0.33 -0.16 22 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 -0.01 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 -- 1240.4232 1306.5606 1335.6774 Red. masses -- 1.1164 2.8472 1.3215 Frc consts -- 1.0121 2.8637 1.3891 IR Inten -- 2.6943 10.9701 0.0582 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 0.05 0.00 -0.01 0.00 0.00 0.01 0.04 0.00 3 6 0.00 -0.05 0.00 0.01 0.00 0.00 -0.01 0.04 0.00 4 6 0.00 0.02 0.01 -0.02 0.00 0.00 -0.05 0.02 -0.06 5 6 -0.01 -0.01 -0.02 0.00 -0.01 -0.01 -0.01 -0.06 -0.04 6 6 -0.01 0.01 -0.02 0.00 -0.01 0.01 0.01 -0.06 0.04 7 1 -0.17 -0.01 -0.20 -0.05 0.01 -0.02 -0.21 0.02 -0.30 8 1 0.19 0.35 0.16 -0.04 -0.03 -0.05 -0.11 -0.21 -0.07 9 1 0.19 -0.35 0.16 0.04 -0.03 0.05 0.11 -0.21 0.07 10 1 -0.17 0.01 -0.20 0.05 0.01 0.02 0.21 0.02 0.30 11 1 -0.02 -0.04 -0.03 0.01 0.08 0.05 0.07 0.39 0.22 12 1 -0.02 0.04 -0.03 -0.01 0.08 -0.05 -0.07 0.39 -0.22 13 1 0.25 0.39 0.14 -0.02 -0.01 -0.01 -0.15 -0.22 -0.10 14 1 0.25 -0.39 0.14 0.02 -0.01 0.01 0.15 -0.22 0.10 15 6 0.00 0.00 0.00 0.08 0.04 0.05 -0.01 0.00 0.00 16 6 -0.02 0.01 0.00 -0.19 0.08 -0.16 0.01 -0.01 0.01 17 6 -0.02 -0.01 0.00 0.19 0.08 0.16 -0.01 -0.01 -0.01 18 6 0.00 0.00 0.00 -0.08 0.04 -0.05 0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 20 1 0.03 0.00 -0.02 0.23 -0.56 0.17 -0.03 0.04 -0.01 21 1 0.03 0.00 -0.02 -0.23 -0.56 -0.17 0.03 0.04 0.01 22 8 0.00 0.00 0.00 -0.02 -0.05 -0.01 0.00 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 -- 1391.4397 1391.4959 1403.8642 Red. masses -- 1.1132 8.0432 1.4330 Frc consts -- 1.2698 9.1757 1.6640 IR Inten -- 2.6530 207.5791 10.5648 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 -0.03 0.05 -0.02 0.02 0.01 0.01 -0.08 -0.08 -0.05 3 6 0.03 0.05 0.02 0.02 0.00 0.01 -0.08 0.08 -0.05 4 6 0.01 -0.02 0.01 0.00 0.01 0.01 0.02 -0.04 0.00 5 6 0.00 0.01 0.00 -0.01 0.00 -0.01 0.01 -0.02 0.02 6 6 0.00 0.01 0.00 -0.01 0.00 -0.01 0.01 0.02 0.02 7 1 -0.02 -0.01 -0.01 -0.03 -0.01 -0.02 0.10 0.04 0.10 8 1 0.07 -0.25 0.41 -0.02 0.08 -0.13 0.11 -0.17 0.42 9 1 -0.07 -0.25 -0.41 -0.02 -0.09 -0.15 0.11 0.17 0.42 10 1 0.02 -0.01 0.01 -0.03 0.01 -0.02 0.10 -0.04 0.10 11 1 -0.01 -0.04 -0.03 0.00 0.01 -0.01 0.01 -0.04 0.00 12 1 0.01 -0.04 0.03 0.00 -0.01 -0.01 0.01 0.04 0.00 13 1 0.44 -0.24 -0.08 -0.14 0.05 0.01 0.48 -0.12 -0.03 14 1 -0.44 -0.24 0.08 -0.17 -0.06 0.02 0.48 0.12 -0.03 15 6 0.00 0.00 0.00 0.34 0.22 0.24 0.02 0.01 0.01 16 6 0.00 0.00 0.00 -0.12 0.02 -0.08 0.00 0.00 -0.01 17 6 0.00 0.00 0.00 -0.12 -0.02 -0.08 0.00 0.00 -0.01 18 6 0.00 0.00 0.00 0.34 -0.22 0.24 0.02 -0.01 0.01 19 8 0.00 0.00 0.00 -0.28 0.00 -0.19 -0.01 0.00 -0.01 20 1 0.03 -0.02 0.00 -0.23 0.24 -0.18 -0.04 0.02 0.00 21 1 -0.03 -0.02 0.00 -0.23 -0.24 -0.18 -0.04 -0.02 0.00 22 8 0.00 0.00 0.00 -0.02 0.03 -0.01 0.00 0.00 0.00 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 -- 1408.2417 1441.4102 1480.0326 Red. masses -- 2.1027 2.3167 5.6588 Frc consts -- 2.4568 2.8360 7.3032 IR Inten -- 1.5206 3.1191 98.2122 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 0.21 0.02 -0.14 -0.11 -0.11 -0.05 0.00 -0.02 3 6 0.03 -0.21 0.02 0.14 -0.11 0.11 -0.05 0.00 -0.02 4 6 -0.03 0.05 -0.01 -0.07 0.08 -0.04 0.15 0.06 0.07 5 6 0.00 0.01 0.00 -0.01 -0.05 -0.04 -0.04 -0.14 -0.08 6 6 0.00 -0.01 0.00 0.01 -0.05 0.04 -0.04 0.14 -0.08 7 1 -0.18 -0.04 -0.16 -0.01 0.07 -0.06 -0.12 -0.01 0.11 8 1 -0.05 -0.34 0.25 0.17 0.30 0.19 -0.13 -0.16 -0.09 9 1 -0.05 0.34 0.25 -0.17 0.30 -0.19 -0.13 0.16 -0.09 10 1 -0.18 0.04 -0.16 0.01 0.07 0.06 -0.12 0.01 0.11 11 1 0.00 0.07 0.03 0.03 0.24 0.13 -0.05 -0.06 -0.01 12 1 0.00 -0.07 0.03 -0.03 0.24 -0.13 -0.05 0.06 -0.01 13 1 0.21 -0.37 -0.16 0.26 0.35 0.10 -0.08 -0.10 -0.05 14 1 0.21 0.37 -0.16 -0.26 0.35 -0.10 -0.08 0.10 -0.05 15 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 -0.03 16 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.09 0.37 0.04 17 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.09 -0.37 0.04 18 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.03 -0.03 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 20 1 -0.02 0.01 0.00 0.00 0.01 -0.01 0.43 0.07 0.01 21 1 -0.02 -0.01 0.00 0.00 0.01 0.01 0.43 -0.07 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 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 -- 1544.9784 1672.5118 1695.3668 Red. masses -- 4.5395 9.5412 8.4343 Frc consts -- 6.3841 15.7251 14.2832 IR Inten -- 2.7979 13.5558 18.2357 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 -0.06 -0.03 -0.06 0.03 -0.01 0.01 -0.07 -0.01 -0.06 3 6 -0.06 0.03 -0.06 0.03 0.01 0.01 0.07 -0.01 0.06 4 6 0.15 0.01 0.23 -0.12 -0.13 -0.17 -0.21 -0.13 -0.34 5 6 -0.05 0.24 -0.11 0.07 0.43 0.17 0.14 0.19 0.31 6 6 -0.05 -0.24 -0.11 0.07 -0.43 0.17 -0.14 0.19 -0.31 7 1 -0.19 -0.05 -0.34 -0.04 0.10 -0.12 -0.11 -0.15 -0.08 8 1 -0.05 -0.09 -0.01 0.07 0.09 0.06 -0.03 -0.01 -0.04 9 1 -0.05 0.09 -0.01 0.07 -0.09 0.06 0.03 -0.01 0.04 10 1 -0.19 0.05 -0.34 -0.04 -0.10 -0.12 0.11 -0.15 0.08 11 1 -0.13 -0.15 -0.32 0.02 0.02 -0.06 0.04 -0.30 0.00 12 1 -0.13 0.15 -0.32 0.02 -0.02 -0.06 -0.04 -0.30 0.00 13 1 -0.10 -0.13 -0.07 0.10 0.08 0.03 -0.14 -0.05 -0.04 14 1 -0.10 0.13 -0.07 0.10 -0.08 0.03 0.14 -0.05 0.04 15 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 6 0.01 -0.06 0.00 0.01 0.33 -0.03 0.02 0.01 0.00 17 6 0.01 0.06 0.00 0.01 -0.33 -0.03 -0.02 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 20 1 -0.01 -0.01 -0.04 0.04 0.05 0.21 -0.05 -0.01 0.04 21 1 -0.01 0.01 -0.04 0.04 -0.05 0.21 0.05 -0.01 -0.04 22 8 0.00 0.00 0.00 0.01 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 -- 2099.3485 2175.7775 2985.5515 Red. masses -- 13.1578 12.8775 1.0862 Frc consts -- 34.1666 35.9180 5.7043 IR Inten -- 616.7780 199.8157 0.5080 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 -0.04 0.00 0.05 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 -0.05 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 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 0.00 0.00 0.00 -0.01 0.00 0.00 0.50 -0.19 -0.20 9 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.50 -0.19 0.20 10 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 11 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.39 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.39 15 6 -0.27 0.49 -0.17 -0.24 0.53 -0.15 0.00 0.00 0.00 16 6 0.03 -0.04 0.03 0.06 0.01 0.04 0.00 0.00 0.00 17 6 -0.03 -0.04 -0.03 0.06 -0.01 0.04 0.00 0.00 0.00 18 6 0.27 0.49 0.17 -0.24 -0.53 -0.15 0.00 0.00 0.00 19 8 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 20 1 0.00 0.02 -0.03 0.02 0.07 0.03 0.00 0.00 0.00 21 1 0.00 0.02 0.03 0.02 -0.07 0.03 0.00 0.00 0.00 22 8 -0.15 -0.34 -0.10 0.14 0.31 0.09 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 -- 3008.0694 3078.3860 3079.2756 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8248 5.8568 5.8771 IR Inten -- 11.2896 6.3383 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 -0.04 0.00 0.05 -0.02 0.02 -0.03 -0.02 0.03 -0.03 3 6 -0.04 0.00 0.05 -0.02 -0.02 -0.03 0.02 0.03 0.03 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 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 0.51 -0.20 -0.21 0.34 -0.12 -0.17 0.36 -0.13 -0.18 9 1 0.51 0.20 -0.21 0.34 0.12 -0.17 -0.36 -0.13 0.18 10 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 13 1 0.00 0.14 -0.36 -0.04 -0.19 0.55 -0.04 -0.18 0.53 14 1 0.00 -0.14 -0.36 -0.04 0.19 0.55 0.04 -0.18 -0.53 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 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 -- 3164.4667 3165.4338 3179.5054 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3636 6.3609 6.4200 IR Inten -- 49.6674 10.5069 46.0453 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 -0.05 -0.01 -0.01 0.05 0.01 0.00 0.01 0.00 5 6 -0.01 0.01 -0.01 0.01 0.00 0.01 -0.02 0.03 -0.04 6 6 0.01 0.01 0.01 0.01 0.00 0.01 0.02 0.03 0.04 7 1 0.10 0.68 -0.07 0.09 0.67 -0.07 -0.02 -0.16 0.02 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.09 0.67 0.07 0.10 -0.67 -0.07 0.02 -0.16 -0.02 11 1 0.07 -0.08 0.12 -0.08 0.10 -0.14 0.31 -0.35 0.51 12 1 -0.07 -0.08 -0.12 -0.08 -0.10 -0.14 -0.31 -0.35 -0.51 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 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 21 1 0.01 -0.01 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 22 8 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 -- 3189.8769 3220.1846 3226.9950 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5156 6.6018 6.6719 IR Inten -- 73.8658 52.8098 86.2573 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.03 0.18 -0.02 0.00 -0.02 0.00 0.00 -0.02 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.03 -0.18 -0.02 0.00 -0.02 0.00 0.00 0.02 0.00 11 1 0.30 -0.34 0.50 0.00 0.00 0.00 -0.01 0.01 -0.02 12 1 0.30 0.34 0.50 0.00 0.00 0.00 -0.01 -0.01 -0.02 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.02 0.04 0.04 -0.02 -0.04 -0.04 17 6 0.00 0.00 0.00 -0.02 0.04 -0.04 -0.02 0.04 -0.04 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 0.02 0.02 -0.28 -0.42 -0.50 0.27 0.42 0.50 21 1 0.01 -0.02 0.02 0.27 -0.42 0.50 0.27 -0.42 0.50 22 8 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 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 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 -- 1434.852342103.112682772.35812 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) 0.06036 0.04118 0.03124 Rotational constants (GHZ): 1.25779 0.85813 0.65098 1 imaginary frequencies ignored. Zero-point vibrational energy 485715.4 (Joules/Mol) 116.08876 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.81 160.77 163.45 239.39 270.58 (Kelvin) 319.10 347.37 489.68 564.43 643.89 708.42 790.83 839.10 864.11 975.27 1004.76 1053.63 1112.67 1151.49 1153.65 1265.67 1288.90 1401.37 1411.08 1414.18 1431.80 1523.30 1525.68 1541.47 1574.12 1582.01 1582.23 1676.84 1684.42 1700.65 1728.76 1732.43 1739.38 1784.69 1879.85 1921.74 2001.97 2002.05 2019.84 2026.14 2073.87 2129.43 2222.88 2406.37 2439.25 3020.49 3130.45 4295.54 4327.94 4429.11 4430.39 4552.96 4554.35 4574.59 4589.52 4633.12 4642.92 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= 0.148855 Sum of electronic and zero-point Energies= 0.133494 Sum of electronic and thermal Energies= 0.143684 Sum of electronic and thermal Enthalpies= 0.144628 Sum of electronic and thermal Free Energies= 0.097351 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.483 39.445 99.503 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.504 Vibrational 120.705 33.484 27.561 Vibration 1 0.597 1.972 4.379 Vibration 2 0.607 1.940 3.238 Vibration 3 0.607 1.938 3.206 Vibration 4 0.624 1.884 2.476 Vibration 5 0.633 1.856 2.247 Vibration 6 0.648 1.808 1.944 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 0.677 Vibration 12 0.905 1.140 0.545 Vibration 13 0.940 1.068 0.479 Vibration 14 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.339982D-68 -68.468544 -157.654649 Total V=0 0.421702D+17 16.625006 38.280491 Vib (Bot) 0.351588D-82 -82.453966 -189.857272 Vib (Bot) 1 0.330739D+01 0.519485 1.196159 Vib (Bot) 2 0.183221D+01 0.262976 0.605524 Vib (Bot) 3 0.180141D+01 0.255613 0.588571 Vib (Bot) 4 0.121264D+01 0.083733 0.192802 Vib (Bot) 5 0.106496D+01 0.027333 0.062935 Vib (Bot) 6 0.891205D+00 -0.050022 -0.115181 Vib (Bot) 7 0.811627D+00 -0.090644 -0.208715 Vib (Bot) 8 0.545461D+00 -0.263236 -0.606124 Vib (Bot) 9 0.456888D+00 -0.340190 -0.783316 Vib (Bot) 10 0.383961D+00 -0.415713 -0.957215 Vib (Bot) 11 0.336049D+00 -0.473597 -1.090497 Vib (Bot) 12 0.285603D+00 -0.544237 -1.253153 Vib (Bot) 13 0.260447D+00 -0.584281 -1.345358 Vib (Bot) 14 0.248472D+00 -0.604722 -1.392424 Vib (V=0) 0.436098D+03 2.639584 6.077868 Vib (V=0) 1 0.384497D+01 0.584893 1.346765 Vib (V=0) 2 0.239921D+01 0.380068 0.875140 Vib (V=0) 3 0.236951D+01 0.374659 0.862685 Vib (V=0) 4 0.181168D+01 0.258081 0.594254 Vib (V=0) 5 0.167649D+01 0.224402 0.516704 Vib (V=0) 6 0.152188D+01 0.182381 0.419949 Vib (V=0) 7 0.145328D+01 0.162349 0.373821 Vib (V=0) 8 0.123995D+01 0.093405 0.215072 Vib (V=0) 9 0.117731D+01 0.070890 0.163231 Vib (V=0) 10 0.113042D+01 0.053239 0.122587 Vib (V=0) 11 0.110244D+01 0.042353 0.097522 Vib (V=0) 12 0.107582D+01 0.031740 0.073083 Vib (V=0) 13 0.106377D+01 0.026846 0.061816 Vib (V=0) 14 0.105834D+01 0.024623 0.056697 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103539D+07 6.015106 13.850293 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000596 0.000002642 -0.000002634 2 6 -0.000001958 -0.000000442 -0.000000314 3 6 -0.000007622 0.000000550 -0.000002258 4 6 0.000005949 -0.000005411 -0.000010006 5 6 0.000005485 -0.000010582 0.000000256 6 6 0.000002657 0.000013854 -0.000001219 7 1 0.000000459 0.000000541 0.000000605 8 1 0.000000414 0.000000022 0.000000615 9 1 -0.000000086 0.000000761 0.000000841 10 1 -0.000001580 -0.000001354 0.000003417 11 1 -0.000001957 -0.000001573 -0.000000498 12 1 -0.000002068 0.000000112 0.000000545 13 1 -0.000000112 0.000000317 0.000000186 14 1 0.000000479 0.000000368 -0.000000398 15 6 0.000007561 -0.000003019 -0.000001462 16 6 -0.000004775 -0.000001038 0.000005956 17 6 -0.000004271 0.000000586 0.000004255 18 6 0.000002954 0.000003495 0.000001948 19 8 0.000001201 0.000000059 -0.000000211 20 1 -0.000001291 -0.000000309 0.000002616 21 1 0.000000156 0.000000516 -0.000002357 22 8 -0.000000853 -0.000001123 -0.000000418 23 8 -0.000001336 0.000001030 0.000000534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013854 RMS 0.000003469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012643 RMS 0.000001184 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 --- -0.03477 0.00048 0.00176 0.00385 0.00462 Eigenvalues --- 0.00584 0.00645 0.00731 0.00840 0.00881 Eigenvalues --- 0.00930 0.01167 0.01283 0.01325 0.01356 Eigenvalues --- 0.01637 0.01774 0.01887 0.02041 0.02339 Eigenvalues --- 0.02459 0.02492 0.02538 0.02610 0.03046 Eigenvalues --- 0.03251 0.04777 0.04910 0.05114 0.05629 Eigenvalues --- 0.05821 0.06617 0.07498 0.08402 0.09776 Eigenvalues --- 0.10937 0.11087 0.13220 0.16082 0.20287 Eigenvalues --- 0.21375 0.23799 0.25650 0.26879 0.27807 Eigenvalues --- 0.28810 0.29990 0.31588 0.32700 0.33630 Eigenvalues --- 0.34072 0.34414 0.35132 0.35970 0.36543 Eigenvalues --- 0.38570 0.38778 0.43118 0.47960 0.54865 Eigenvalues --- 0.64964 1.17460 1.18219 Eigenvectors required to have negative eigenvalues: R4 R17 R23 R24 R5 1 0.37857 0.35615 0.23897 0.21432 0.18064 R13 R21 R18 D59 A55 1 0.16180 0.15106 0.14004 0.13192 -0.12907 Angle between quadratic step and forces= 77.47 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007486 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81670 0.00000 0.00000 0.00000 0.00000 2.81670 R2 2.63250 0.00000 0.00000 -0.00001 -0.00001 2.63249 R3 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R4 4.08625 0.00000 0.00000 0.00007 0.00007 4.08632 R5 4.53397 0.00000 0.00000 0.00003 0.00003 4.53400 R6 2.87799 0.00000 0.00000 0.00000 0.00000 2.87799 R7 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R8 2.12109 0.00000 0.00000 0.00000 0.00000 2.12108 R9 5.03764 0.00000 0.00000 -0.00009 -0.00009 5.03756 R10 2.81668 0.00000 0.00000 0.00002 0.00002 2.81670 R11 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R12 2.12109 0.00000 0.00000 0.00000 0.00000 2.12108 R13 5.15474 0.00000 0.00000 0.00011 0.00011 5.15485 R14 5.03753 0.00000 0.00000 0.00003 0.00003 5.03756 R15 2.63249 0.00000 0.00000 0.00000 0.00000 2.63249 R16 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R17 4.08635 0.00000 0.00000 -0.00003 -0.00003 4.08632 R18 4.53423 0.00000 0.00000 -0.00023 -0.00023 4.53400 R19 2.64037 0.00001 0.00000 0.00003 0.00003 2.64040 R20 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R21 5.11456 0.00000 0.00000 -0.00019 -0.00019 5.11437 R22 2.07990 0.00000 0.00000 0.00000 0.00000 2.07989 R23 4.83917 0.00000 0.00000 0.00008 0.00008 4.83925 R24 4.83915 0.00000 0.00000 0.00011 0.00011 4.83925 R25 5.14238 0.00000 0.00000 0.00009 0.00009 5.14247 R26 2.81422 0.00000 0.00000 0.00002 0.00002 2.81424 R27 2.66255 0.00000 0.00000 0.00000 0.00000 2.66255 R28 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R29 2.66167 0.00000 0.00000 -0.00001 -0.00001 2.66166 R30 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R31 2.81423 0.00000 0.00000 0.00000 0.00000 2.81424 R32 2.06533 0.00000 0.00000 0.00000 0.00000 2.06534 R33 2.66255 0.00000 0.00000 0.00000 0.00000 2.66255 R34 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 A1 2.09303 0.00000 0.00000 0.00000 0.00000 2.09302 A2 2.02906 0.00000 0.00000 0.00001 0.00001 2.02907 A3 1.65520 0.00000 0.00000 0.00000 0.00000 1.65520 A4 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A5 1.68865 0.00000 0.00000 -0.00004 -0.00004 1.68861 A6 2.15921 0.00000 0.00000 -0.00004 -0.00004 2.15917 A7 1.42420 0.00000 0.00000 0.00005 0.00005 1.42425 A8 1.98198 0.00000 0.00000 0.00001 0.00001 1.98199 A9 1.87548 0.00000 0.00000 -0.00002 -0.00002 1.87546 A10 1.92130 0.00000 0.00000 0.00000 0.00000 1.92130 A11 1.90378 0.00000 0.00000 0.00000 0.00000 1.90377 A12 1.91889 0.00000 0.00000 0.00000 0.00000 1.91890 A13 1.79308 0.00000 0.00000 -0.00009 -0.00009 1.79299 A14 1.85770 0.00000 0.00000 0.00000 0.00000 1.85771 A15 2.57691 0.00000 0.00000 0.00009 0.00009 2.57700 A16 0.96963 0.00000 0.00000 0.00003 0.00003 0.96966 A17 1.98199 0.00000 0.00000 0.00001 0.00001 1.98199 A18 1.90378 0.00000 0.00000 -0.00001 -0.00001 1.90377 A19 1.91890 0.00000 0.00000 0.00000 0.00000 1.91890 A20 1.54977 0.00000 0.00000 0.00005 0.00005 1.54981 A21 1.79290 0.00000 0.00000 0.00010 0.00010 1.79299 A22 1.87547 0.00000 0.00000 -0.00001 -0.00001 1.87546 A23 1.92131 0.00000 0.00000 -0.00001 -0.00001 1.92130 A24 1.85769 0.00000 0.00000 0.00002 0.00002 1.85771 A25 2.75948 0.00000 0.00000 -0.00005 -0.00005 2.75943 A26 2.57708 0.00000 0.00000 -0.00008 -0.00008 2.57700 A27 0.96963 0.00000 0.00000 0.00003 0.00003 0.96966 A28 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A29 2.02907 0.00000 0.00000 0.00000 0.00000 2.02907 A30 2.09394 0.00000 0.00000 -0.00002 -0.00002 2.09392 A31 2.15923 0.00000 0.00000 -0.00006 -0.00006 2.15917 A32 1.42424 0.00000 0.00000 0.00002 0.00002 1.42425 A33 2.06325 0.00000 0.00000 0.00001 0.00001 2.06326 A34 2.10718 0.00000 0.00000 -0.00001 -0.00001 2.10716 A35 2.10012 0.00000 0.00000 0.00001 0.00001 2.10013 A36 1.57286 0.00000 0.00000 0.00002 0.00002 1.57287 A37 2.07224 0.00000 0.00000 -0.00003 -0.00003 2.07221 A38 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 A39 2.10715 0.00000 0.00000 0.00001 0.00001 2.10716 A40 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A41 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A42 2.35204 0.00000 0.00000 0.00000 0.00000 2.35203 A43 2.02839 0.00000 0.00000 0.00001 0.00001 2.02839 A44 0.95470 0.00000 0.00000 0.00001 0.00001 0.95472 A45 0.86068 0.00000 0.00000 -0.00002 -0.00002 0.86067 A46 2.31852 0.00000 0.00000 0.00014 0.00014 2.31865 A47 1.59185 0.00000 0.00000 -0.00006 -0.00006 1.59178 A48 0.88527 0.00000 0.00000 -0.00001 -0.00001 0.88525 A49 1.74556 0.00000 0.00000 0.00016 0.00016 1.74572 A50 1.87758 0.00000 0.00000 0.00000 0.00000 1.87757 A51 0.84575 0.00000 0.00000 0.00001 0.00001 0.84576 A52 1.34992 0.00000 0.00000 0.00001 0.00001 1.34993 A53 1.42410 0.00000 0.00000 0.00009 0.00009 1.42419 A54 1.56867 0.00000 0.00000 0.00004 0.00005 1.56872 A55 2.08091 0.00000 0.00000 -0.00009 -0.00009 2.08082 A56 0.98266 0.00000 0.00000 0.00000 0.00000 0.98266 A57 1.56826 0.00000 0.00000 0.00018 0.00018 1.56844 A58 2.31787 0.00000 0.00000 -0.00002 -0.00002 2.31785 A59 1.28981 0.00000 0.00000 -0.00013 -0.00013 1.28968 A60 2.54927 0.00000 0.00000 0.00018 0.00018 2.54945 A61 1.73336 0.00000 0.00000 -0.00012 -0.00012 1.73324 A62 0.91689 0.00000 0.00000 0.00000 0.00000 0.91689 A63 1.86748 0.00000 0.00000 0.00000 0.00000 1.86748 A64 2.10331 0.00000 0.00000 -0.00002 -0.00002 2.10329 A65 2.20169 0.00000 0.00000 0.00001 0.00001 2.20170 A66 1.87756 0.00000 0.00000 0.00001 0.00001 1.87757 A67 1.74572 0.00000 0.00000 0.00000 0.00000 1.74572 A68 2.31785 0.00000 0.00000 0.00000 0.00000 2.31785 A69 1.56849 0.00000 0.00000 -0.00005 -0.00005 1.56844 A70 1.28965 0.00000 0.00000 0.00003 0.00003 1.28968 A71 1.86747 0.00000 0.00000 0.00001 0.00001 1.86748 A72 2.20171 0.00000 0.00000 0.00000 0.00000 2.20170 A73 2.10329 0.00000 0.00000 0.00000 0.00000 2.10329 A74 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A75 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A76 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A77 1.88433 0.00000 0.00000 0.00000 0.00000 1.88433 A78 1.42264 0.00000 0.00000 0.00007 0.00007 1.42271 D1 -0.56217 0.00000 0.00000 -0.00003 -0.00003 -0.56220 D2 1.54488 0.00000 0.00000 -0.00004 -0.00004 1.54484 D3 -2.72210 0.00000 0.00000 -0.00004 -0.00004 -2.72214 D4 2.96486 0.00000 0.00000 -0.00006 -0.00006 2.96480 D5 -1.21127 0.00000 0.00000 -0.00007 -0.00007 -1.21134 D6 0.80493 0.00000 0.00000 -0.00007 -0.00007 0.80486 D7 1.19453 0.00000 0.00000 -0.00007 -0.00007 1.19446 D8 -2.98160 0.00000 0.00000 -0.00008 -0.00008 -2.98168 D9 -0.96540 0.00000 0.00000 -0.00009 -0.00009 -0.96548 D10 0.58779 0.00000 0.00000 -0.00002 -0.00002 0.58778 D11 -2.72341 0.00000 0.00000 0.00003 0.00003 -2.72339 D12 -2.95359 0.00000 0.00000 0.00002 0.00002 -2.95357 D13 0.01839 0.00000 0.00000 0.00006 0.00006 0.01845 D14 -1.14986 0.00000 0.00000 0.00000 0.00000 -1.14986 D15 1.82211 0.00000 0.00000 0.00005 0.00005 1.82216 D16 -1.19967 0.00000 0.00000 0.00007 0.00007 -1.19960 D17 1.77230 0.00000 0.00000 0.00012 0.00012 1.77242 D18 -1.10663 0.00000 0.00000 -0.00011 -0.00011 -1.10674 D19 -3.05363 0.00000 0.00000 -0.00012 -0.00012 -3.05374 D20 1.00414 0.00000 0.00000 -0.00012 -0.00012 1.00402 D21 -0.94286 0.00000 0.00000 -0.00013 -0.00013 -0.94299 D22 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D23 2.09097 0.00000 0.00000 0.00007 0.00007 2.09103 D24 -2.16133 0.00000 0.00000 0.00008 0.00008 -2.16125 D25 -0.82543 0.00000 0.00000 0.00010 0.00010 -0.82533 D26 -1.15492 0.00000 0.00000 0.00014 0.00014 -1.15478 D27 -2.09112 0.00000 0.00000 0.00009 0.00009 -2.09103 D28 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D29 2.03081 0.00000 0.00000 0.00010 0.00010 2.03091 D30 -2.91648 0.00000 0.00000 0.00011 0.00011 -2.91637 D31 3.03722 0.00000 0.00000 0.00015 0.00015 3.03737 D32 2.16116 0.00000 0.00000 0.00009 0.00009 2.16125 D33 -2.03098 0.00000 0.00000 0.00008 0.00008 -2.03091 D34 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D35 1.33581 0.00000 0.00000 0.00011 0.00011 1.33591 D36 1.00632 0.00000 0.00000 0.00015 0.00015 1.00647 D37 1.15470 0.00000 0.00000 0.00008 0.00008 1.15478 D38 -3.03744 0.00000 0.00000 0.00007 0.00007 -3.03737 D39 -1.00655 0.00000 0.00000 0.00009 0.00009 -1.00647 D40 0.32935 0.00000 0.00000 0.00010 0.00010 0.32945 D41 -0.00014 0.00000 0.00000 0.00014 0.00014 0.00000 D42 -0.95472 0.00000 0.00000 -0.00013 -0.00013 -0.95485 D43 2.37166 0.00000 0.00000 -0.00012 -0.00012 2.37154 D44 -2.79792 0.00000 0.00000 -0.00019 -0.00019 -2.79811 D45 0.56229 0.00000 0.00000 -0.00009 -0.00009 0.56220 D46 -2.96466 0.00000 0.00000 -0.00014 -0.00014 -2.96480 D47 -1.54476 0.00000 0.00000 -0.00008 -0.00008 -1.54484 D48 1.21147 0.00000 0.00000 -0.00013 -0.00013 1.21134 D49 2.72224 0.00000 0.00000 -0.00009 -0.00009 2.72214 D50 -0.80471 0.00000 0.00000 -0.00014 -0.00014 -0.80486 D51 1.55342 0.00000 0.00000 -0.00004 -0.00004 1.55339 D52 2.64300 0.00000 0.00000 -0.00003 -0.00003 2.64297 D53 2.00253 0.00000 0.00000 -0.00015 -0.00015 2.00238 D54 0.00014 0.00000 0.00000 -0.00014 -0.00014 0.00000 D55 -0.98658 0.00000 0.00000 -0.00003 -0.00003 -0.98661 D56 0.10299 0.00000 0.00000 -0.00002 -0.00002 0.10296 D57 -0.53748 0.00000 0.00000 -0.00014 -0.00014 -0.53762 D58 -2.53987 0.00000 0.00000 -0.00013 -0.00013 -2.54000 D59 -0.58782 0.00000 0.00000 0.00004 0.00004 -0.58778 D60 2.72339 0.00000 0.00000 0.00000 0.00000 2.72339 D61 2.95348 0.00000 0.00000 0.00009 0.00009 2.95357 D62 -0.01850 0.00000 0.00000 0.00005 0.00005 -0.01845 D63 1.19948 0.00000 0.00000 0.00013 0.00013 1.19960 D64 -1.77250 0.00000 0.00000 0.00008 0.00008 -1.77242 D65 -2.01167 0.00000 0.00000 0.00009 0.00009 -2.01159 D66 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D67 -2.97270 0.00000 0.00000 -0.00004 -0.00004 -2.97273 D68 2.97268 0.00000 0.00000 0.00005 0.00005 2.97273 D69 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D70 0.80978 0.00000 0.00000 0.00008 0.00008 0.80986 D71 -2.16291 0.00000 0.00000 0.00003 0.00003 -2.16288 D72 -1.59799 0.00000 0.00000 0.00001 0.00001 -1.59798 D73 -2.71331 0.00000 0.00000 0.00004 0.00004 -2.71327 D74 -1.73783 0.00000 0.00000 0.00003 0.00003 -1.73780 D75 1.87123 0.00000 0.00000 -0.00012 -0.00012 1.87111 D76 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D77 -2.31130 0.00000 0.00000 -0.00010 -0.00010 -2.31140 D78 2.49939 0.00000 0.00000 0.00000 0.00000 2.49939 D79 1.38406 0.00000 0.00000 0.00003 0.00003 1.38409 D80 2.35955 0.00000 0.00000 0.00002 0.00002 2.35957 D81 -0.31458 0.00000 0.00000 -0.00013 -0.00013 -0.31470 D82 -2.18571 0.00000 0.00000 -0.00011 -0.00011 -2.18582 D83 1.78607 0.00000 0.00000 -0.00011 -0.00011 1.78596 D84 -1.88401 0.00000 0.00000 0.00000 0.00000 -1.88401 D85 -1.94914 0.00000 0.00000 -0.00007 -0.00007 -1.94921 D86 -1.51769 0.00000 0.00000 -0.00009 -0.00009 -1.51778 D87 -2.35429 0.00000 0.00000 -0.00007 -0.00007 -2.35436 D88 -2.42451 0.00000 0.00000 -0.00005 -0.00005 -2.42456 D89 0.00567 0.00000 0.00000 -0.00001 -0.00001 0.00566 D90 2.68738 0.00000 0.00000 -0.00003 -0.00003 2.68735 D91 1.26775 0.00000 0.00000 -0.00001 -0.00001 1.26774 D92 1.20262 0.00000 0.00000 -0.00008 -0.00008 1.20254 D93 1.63407 0.00000 0.00000 -0.00010 -0.00010 1.63397 D94 0.79748 0.00000 0.00000 -0.00008 -0.00008 0.79739 D95 0.72725 0.00000 0.00000 -0.00006 -0.00006 0.72719 D96 -3.12575 0.00000 0.00000 -0.00003 -0.00003 -3.12578 D97 -0.44404 0.00000 0.00000 -0.00004 -0.00004 -0.44409 D98 -0.00924 0.00000 0.00000 0.00003 0.00003 -0.00921 D99 3.12431 0.00000 0.00000 0.00004 0.00004 3.12435 D100 0.50855 0.00000 0.00000 0.00010 0.00010 0.50865 D101 0.51680 0.00000 0.00000 0.00017 0.00017 0.51696 D102 2.37119 0.00000 0.00000 0.00011 0.00011 2.37130 D103 -1.26375 0.00000 0.00000 0.00012 0.00012 -1.26363 D104 -0.00015 0.00000 0.00000 0.00015 0.00015 0.00000 D105 0.00809 0.00000 0.00000 0.00022 0.00022 0.00832 D106 1.86249 0.00000 0.00000 0.00016 0.00016 1.86265 D107 -1.77245 0.00000 0.00000 0.00017 0.00017 -1.77228 D108 -0.44594 0.00000 0.00000 0.00009 0.00009 -0.44586 D109 -0.43769 0.00000 0.00000 0.00015 0.00015 -0.43754 D110 1.41670 0.00000 0.00000 0.00009 0.00009 1.41680 D111 -2.21824 0.00000 0.00000 0.00010 0.00010 -2.21814 D112 -0.00854 0.00000 0.00000 0.00023 0.00023 -0.00832 D113 -0.00030 0.00000 0.00000 0.00030 0.00030 0.00000 D114 1.85410 0.00000 0.00000 0.00024 0.00024 1.85434 D115 -1.78084 0.00000 0.00000 0.00024 0.00024 -1.78060 D116 0.90062 0.00000 0.00000 0.00011 0.00011 0.90073 D117 0.90887 0.00000 0.00000 0.00018 0.00018 0.90904 D118 2.76326 0.00000 0.00000 0.00012 0.00012 2.76338 D119 -0.87168 0.00000 0.00000 0.00012 0.00012 -0.87156 D120 -1.86263 0.00000 0.00000 -0.00002 -0.00002 -1.86265 D121 -1.85439 0.00000 0.00000 0.00005 0.00005 -1.85434 D122 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D123 2.64825 0.00000 0.00000 0.00000 0.00000 2.64825 D124 1.77227 0.00000 0.00000 0.00001 0.00001 1.77228 D125 1.78052 0.00000 0.00000 0.00008 0.00008 1.78060 D126 -2.64827 0.00000 0.00000 0.00002 0.00002 -2.64825 D127 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D128 1.94916 0.00000 0.00000 0.00005 0.00005 1.94921 D129 -1.20258 0.00000 0.00000 0.00004 0.00004 -1.20254 D130 2.35434 0.00000 0.00000 0.00002 0.00002 2.35436 D131 -0.79740 0.00000 0.00000 0.00001 0.00001 -0.79739 D132 -0.00569 0.00000 0.00000 0.00003 0.00003 -0.00566 D133 3.12575 0.00000 0.00000 0.00003 0.00003 3.12578 D134 -2.68737 0.00000 0.00000 0.00002 0.00002 -2.68735 D135 0.44407 0.00000 0.00000 0.00002 0.00002 0.44409 D136 -0.89512 0.00000 0.00000 0.00000 0.00000 -0.89511 D137 1.40303 0.00000 0.00000 0.00003 0.00003 1.40306 D138 -2.29207 0.00000 0.00000 0.00004 0.00004 -2.29203 D139 0.00924 0.00000 0.00000 -0.00004 -0.00004 0.00921 D140 -3.12431 0.00000 0.00000 -0.00003 -0.00003 -3.12435 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000315 0.001800 YES RMS Displacement 0.000075 0.001200 YES Predicted change in Energy=-2.662372D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4905 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3931 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1024 -DE/DX = 0.0 ! ! R4 R(1,17) 2.1623 -DE/DX = 0.0 ! ! R5 R(1,21) 2.3993 -DE/DX = 0.0 ! ! R6 R(2,3) 1.523 -DE/DX = 0.0 ! ! R7 R(2,8) 1.1261 -DE/DX = 0.0 ! ! R8 R(2,13) 1.1224 -DE/DX = 0.0 ! ! R9 R(2,21) 2.6658 -DE/DX = 0.0 ! ! R10 R(3,4) 1.4905 -DE/DX = 0.0 ! ! R11 R(3,9) 1.1261 -DE/DX = 0.0 ! ! R12 R(3,14) 1.1224 -DE/DX = 0.0 ! ! R13 R(3,16) 2.7278 -DE/DX = 0.0 ! ! R14 R(3,20) 2.6657 -DE/DX = 0.0 ! ! R15 R(4,5) 1.3931 -DE/DX = 0.0 ! ! R16 R(4,10) 1.1024 -DE/DX = 0.0 ! ! R17 R(4,16) 2.1624 -DE/DX = 0.0 ! ! R18 R(4,20) 2.3994 -DE/DX = 0.0 ! ! R19 R(5,6) 1.3972 -DE/DX = 0.0 ! ! R20 R(5,11) 1.1006 -DE/DX = 0.0 ! ! R21 R(5,16) 2.7065 -DE/DX = 0.0 ! ! R22 R(6,12) 1.1006 -DE/DX = 0.0 ! ! R23 R(7,17) 2.5608 -DE/DX = 0.0 ! ! R24 R(10,16) 2.5608 -DE/DX = 0.0 ! ! R25 R(14,16) 2.7212 -DE/DX = 0.0 ! ! R26 R(15,16) 1.4892 -DE/DX = 0.0 ! ! R27 R(15,19) 1.409 -DE/DX = 0.0 ! ! R28 R(15,23) 1.2206 -DE/DX = 0.0 ! ! R29 R(16,17) 1.4085 -DE/DX = 0.0 ! ! R30 R(16,20) 1.0929 -DE/DX = 0.0 ! ! R31 R(17,18) 1.4892 -DE/DX = 0.0 ! ! R32 R(17,21) 1.0929 -DE/DX = 0.0 ! ! R33 R(18,19) 1.409 -DE/DX = 0.0 ! ! R34 R(18,22) 1.2206 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9216 -DE/DX = 0.0 ! ! A2 A(2,1,7) 116.2566 -DE/DX = 0.0 ! ! A3 A(2,1,17) 94.8359 -DE/DX = 0.0 ! ! A4 A(6,1,7) 119.9725 -DE/DX = 0.0 ! ! A5 A(6,1,17) 96.7525 -DE/DX = 0.0 ! ! A6 A(6,1,21) 123.7135 -DE/DX = 0.0 ! ! A7 A(7,1,21) 81.6006 -DE/DX = 0.0 ! ! A8 A(1,2,3) 113.5593 -DE/DX = 0.0 ! ! A9 A(1,2,8) 107.457 -DE/DX = 0.0 ! ! A10 A(1,2,13) 110.0825 -DE/DX = 0.0 ! ! A11 A(3,2,8) 109.0783 -DE/DX = 0.0 ! ! A12 A(3,2,13) 109.9446 -DE/DX = 0.0 ! ! A13 A(3,2,21) 102.7361 -DE/DX = 0.0 ! ! A14 A(8,2,13) 106.4386 -DE/DX = 0.0 ! ! A15 A(8,2,21) 147.646 -DE/DX = 0.0 ! ! A16 A(13,2,21) 55.5556 -DE/DX = 0.0 ! ! A17 A(2,3,4) 113.5595 -DE/DX = 0.0 ! ! A18 A(2,3,9) 109.0786 -DE/DX = 0.0 ! ! A19 A(2,3,14) 109.9449 -DE/DX = 0.0 ! ! A20 A(2,3,16) 88.795 -DE/DX = 0.0 ! ! A21 A(2,3,20) 102.7253 -DE/DX = 0.0 ! ! A22 A(4,3,9) 107.4564 -DE/DX = 0.0 ! ! A23 A(4,3,14) 110.083 -DE/DX = 0.0 ! ! A24 A(9,3,14) 106.4378 -DE/DX = 0.0 ! ! A25 A(9,3,16) 158.1064 -DE/DX = 0.0 ! ! A26 A(9,3,20) 147.6556 -DE/DX = 0.0 ! ! A27 A(14,3,20) 55.5557 -DE/DX = 0.0 ! ! A28 A(3,4,5) 119.9212 -DE/DX = 0.0 ! ! A29 A(3,4,10) 116.2573 -DE/DX = 0.0 ! ! A30 A(5,4,10) 119.9739 -DE/DX = 0.0 ! ! A31 A(5,4,20) 123.7148 -DE/DX = 0.0 ! ! A32 A(10,4,20) 81.6027 -DE/DX = 0.0 ! ! A33 A(4,5,6) 118.2157 -DE/DX = 0.0 ! ! A34 A(4,5,11) 120.7323 -DE/DX = 0.0 ! ! A35 A(6,5,11) 120.3279 -DE/DX = 0.0 ! ! A36 A(6,5,16) 90.1182 -DE/DX = 0.0 ! ! A37 A(11,5,16) 118.7305 -DE/DX = 0.0 ! ! A38 A(1,6,5) 118.2163 -DE/DX = 0.0 ! ! A39 A(1,6,12) 120.7309 -DE/DX = 0.0 ! ! A40 A(5,6,12) 120.3286 -DE/DX = 0.0 ! ! A41 A(16,15,19) 109.0179 -DE/DX = 0.0 ! ! A42 A(16,15,23) 134.7618 -DE/DX = 0.0 ! ! A43 A(19,15,23) 116.218 -DE/DX = 0.0 ! ! A44 A(3,16,5) 54.7005 -DE/DX = 0.0 ! ! A45 A(3,16,10) 49.3134 -DE/DX = 0.0 ! ! A46 A(3,16,15) 132.8411 -DE/DX = 0.0 ! ! A47 A(3,16,17) 91.206 -DE/DX = 0.0 ! ! A48 A(4,16,14) 50.7221 -DE/DX = 0.0 ! ! A49 A(4,16,15) 100.0133 -DE/DX = 0.0 ! ! A50 A(4,16,17) 107.5771 -DE/DX = 0.0 ! ! A51 A(5,16,10) 48.4582 -DE/DX = 0.0 ! ! A52 A(5,16,14) 77.3447 -DE/DX = 0.0 ! ! A53 A(5,16,15) 81.5951 -DE/DX = 0.0 ! ! A54 A(5,16,17) 89.8784 -DE/DX = 0.0 ! ! A55 A(5,16,20) 119.2274 -DE/DX = 0.0 ! ! A56 A(10,16,14) 56.3023 -DE/DX = 0.0 ! ! A57 A(10,16,15) 89.8549 -DE/DX = 0.0 ! ! A58 A(10,16,17) 132.8041 -DE/DX = 0.0 ! ! A59 A(10,16,20) 73.901 -DE/DX = 0.0 ! ! A60 A(14,16,15) 146.0625 -DE/DX = 0.0 ! ! A61 A(14,16,17) 99.3142 -DE/DX = 0.0 ! ! A62 A(14,16,20) 52.5339 -DE/DX = 0.0 ! ! A63 A(15,16,17) 106.9988 -DE/DX = 0.0 ! ! A64 A(15,16,20) 120.5105 -DE/DX = 0.0 ! ! A65 A(17,16,20) 126.1478 -DE/DX = 0.0 ! ! A66 A(1,17,16) 107.5763 -DE/DX = 0.0 ! ! A67 A(1,17,18) 100.0222 -DE/DX = 0.0 ! ! A68 A(7,17,16) 132.803 -DE/DX = 0.0 ! ! A69 A(7,17,18) 89.8678 -DE/DX = 0.0 ! ! A70 A(7,17,21) 73.8916 -DE/DX = 0.0 ! ! A71 A(16,17,18) 106.9981 -DE/DX = 0.0 ! ! A72 A(16,17,21) 126.1485 -DE/DX = 0.0 ! ! A73 A(18,17,21) 120.5096 -DE/DX = 0.0 ! ! A74 A(17,18,19) 109.0181 -DE/DX = 0.0 ! ! A75 A(17,18,22) 134.7615 -DE/DX = 0.0 ! ! A76 A(19,18,22) 116.2182 -DE/DX = 0.0 ! ! A77 A(15,19,18) 107.9643 -DE/DX = 0.0 ! ! A78 A(2,21,17) 81.5113 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -32.2102 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 88.5151 -DE/DX = 0.0 ! ! D3 D(6,1,2,13) -155.9648 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 169.8739 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -69.4008 -DE/DX = 0.0 ! ! D6 D(7,1,2,13) 46.1192 -DE/DX = 0.0 ! ! D7 D(17,1,2,3) 68.4415 -DE/DX = 0.0 ! ! D8 D(17,1,2,8) -170.8331 -DE/DX = 0.0 ! ! D9 D(17,1,2,13) -55.3131 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 33.6781 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) -156.0401 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) -169.2283 -DE/DX = 0.0 ! ! D13 D(7,1,6,12) 1.0534 -DE/DX = 0.0 ! ! D14 D(17,1,6,5) -65.8824 -DE/DX = 0.0 ! ! D15 D(17,1,6,12) 104.3994 -DE/DX = 0.0 ! ! D16 D(21,1,6,5) -68.7363 -DE/DX = 0.0 ! ! D17 D(21,1,6,12) 101.5455 -DE/DX = 0.0 ! ! D18 D(2,1,17,16) -63.4052 -DE/DX = 0.0 ! ! D19 D(2,1,17,18) -174.9599 -DE/DX = 0.0 ! ! D20 D(6,1,17,16) 57.5328 -DE/DX = 0.0 ! ! D21 D(6,1,17,18) -54.0218 -DE/DX = 0.0 ! ! D22 D(1,2,3,4) -0.0043 -DE/DX = 0.0 ! ! D23 D(1,2,3,9) 119.8035 -DE/DX = 0.0 ! ! D24 D(1,2,3,14) -123.835 -DE/DX = 0.0 ! ! D25 D(1,2,3,16) -47.2936 -DE/DX = 0.0 ! ! D26 D(1,2,3,20) -66.172 -DE/DX = 0.0 ! ! D27 D(8,2,3,4) -119.8124 -DE/DX = 0.0 ! ! D28 D(8,2,3,9) -0.0047 -DE/DX = 0.0 ! ! D29 D(8,2,3,14) 116.3568 -DE/DX = 0.0 ! ! D30 D(8,2,3,16) -167.1018 -DE/DX = 0.0 ! ! D31 D(8,2,3,20) 174.0198 -DE/DX = 0.0 ! ! D32 D(13,2,3,4) 123.8254 -DE/DX = 0.0 ! ! D33 D(13,2,3,9) -116.3668 -DE/DX = 0.0 ! ! D34 D(13,2,3,14) -0.0053 -DE/DX = 0.0 ! ! D35 D(13,2,3,16) 76.5361 -DE/DX = 0.0 ! ! D36 D(13,2,3,20) 57.6577 -DE/DX = 0.0 ! ! D37 D(21,2,3,4) 66.1595 -DE/DX = 0.0 ! ! D38 D(21,2,3,9) -174.0328 -DE/DX = 0.0 ! ! D39 D(21,2,3,14) -57.6713 -DE/DX = 0.0 ! ! D40 D(21,2,3,16) 18.8701 -DE/DX = 0.0 ! ! D41 D(21,2,3,20) -0.0083 -DE/DX = 0.0 ! ! D42 D(3,2,21,17) -54.7013 -DE/DX = 0.0 ! ! D43 D(8,2,21,17) 135.8861 -DE/DX = 0.0 ! ! D44 D(13,2,21,17) -160.3089 -DE/DX = 0.0 ! ! D45 D(2,3,4,5) 32.217 -DE/DX = 0.0 ! ! D46 D(2,3,4,10) -169.8623 -DE/DX = 0.0 ! ! D47 D(9,3,4,5) -88.5083 -DE/DX = 0.0 ! ! D48 D(9,3,4,10) 69.4124 -DE/DX = 0.0 ! ! D49 D(14,3,4,5) 155.9726 -DE/DX = 0.0 ! ! D50 D(14,3,4,10) -46.1066 -DE/DX = 0.0 ! ! D51 D(2,3,16,5) 89.0047 -DE/DX = 0.0 ! ! D52 D(2,3,16,10) 151.4325 -DE/DX = 0.0 ! ! D53 D(2,3,16,15) 114.7365 -DE/DX = 0.0 ! ! D54 D(2,3,16,17) 0.0078 -DE/DX = 0.0 ! ! D55 D(9,3,16,5) -56.527 -DE/DX = 0.0 ! ! D56 D(9,3,16,10) 5.9008 -DE/DX = 0.0 ! ! D57 D(9,3,16,15) -30.7952 -DE/DX = 0.0 ! ! D58 D(9,3,16,17) -145.5239 -DE/DX = 0.0 ! ! D59 D(3,4,5,6) -33.6797 -DE/DX = 0.0 ! ! D60 D(3,4,5,11) 156.0386 -DE/DX = 0.0 ! ! D61 D(10,4,5,6) 169.222 -DE/DX = 0.0 ! ! D62 D(10,4,5,11) -1.0597 -DE/DX = 0.0 ! ! D63 D(20,4,5,6) 68.725 -DE/DX = 0.0 ! ! D64 D(20,4,5,11) -101.5568 -DE/DX = 0.0 ! ! D65 D(16,4,20,3) -115.2605 -DE/DX = 0.0 ! ! D66 D(4,5,6,1) -0.0006 -DE/DX = 0.0 ! ! D67 D(4,5,6,12) -170.3229 -DE/DX = 0.0 ! ! D68 D(11,5,6,1) 170.3219 -DE/DX = 0.0 ! ! D69 D(11,5,6,12) -0.0004 -DE/DX = 0.0 ! ! D70 D(16,5,6,1) 46.3967 -DE/DX = 0.0 ! ! D71 D(16,5,6,12) -123.9256 -DE/DX = 0.0 ! ! D72 D(6,5,16,3) -91.558 -DE/DX = 0.0 ! ! D73 D(6,5,16,10) -155.4614 -DE/DX = 0.0 ! ! D74 D(6,5,16,14) -99.5701 -DE/DX = 0.0 ! ! D75 D(6,5,16,15) 107.2138 -DE/DX = 0.0 ! ! D76 D(6,5,16,17) 0.0059 -DE/DX = 0.0 ! ! D77 D(6,5,16,20) -132.4278 -DE/DX = 0.0 ! ! D78 D(11,5,16,3) 143.2042 -DE/DX = 0.0 ! ! D79 D(11,5,16,10) 79.3009 -DE/DX = 0.0 ! ! D80 D(11,5,16,14) 135.1922 -DE/DX = 0.0 ! ! D81 D(11,5,16,15) -18.024 -DE/DX = 0.0 ! ! D82 D(11,5,16,17) -125.2319 -DE/DX = 0.0 ! ! D83 D(11,5,16,20) 102.3345 -DE/DX = 0.0 ! ! D84 D(19,15,16,3) -107.946 -DE/DX = 0.0 ! ! D85 D(19,15,16,4) -111.6775 -DE/DX = 0.0 ! ! D86 D(19,15,16,5) -86.9573 -DE/DX = 0.0 ! ! D87 D(19,15,16,10) -134.8907 -DE/DX = 0.0 ! ! D88 D(19,15,16,14) -138.9142 -DE/DX = 0.0 ! ! D89 D(19,15,16,17) 0.3251 -DE/DX = 0.0 ! ! D90 D(19,15,16,20) 153.9755 -DE/DX = 0.0 ! ! D91 D(23,15,16,3) 72.6367 -DE/DX = 0.0 ! ! D92 D(23,15,16,4) 68.9052 -DE/DX = 0.0 ! ! D93 D(23,15,16,5) 93.6253 -DE/DX = 0.0 ! ! D94 D(23,15,16,10) 45.692 -DE/DX = 0.0 ! ! D95 D(23,15,16,14) 41.6685 -DE/DX = 0.0 ! ! D96 D(23,15,16,17) -179.0923 -DE/DX = 0.0 ! ! D97 D(23,15,16,20) -25.4419 -DE/DX = 0.0 ! ! D98 D(16,15,19,18) -0.5293 -DE/DX = 0.0 ! ! D99 D(23,15,19,18) 179.0095 -DE/DX = 0.0 ! ! D100 D(3,16,17,1) 29.1377 -DE/DX = 0.0 ! ! D101 D(3,16,17,7) 29.6102 -DE/DX = 0.0 ! ! D102 D(3,16,17,18) 135.8594 -DE/DX = 0.0 ! ! D103 D(3,16,17,21) -72.4075 -DE/DX = 0.0 ! ! D104 D(4,16,17,1) -0.0088 -DE/DX = 0.0 ! ! D105 D(4,16,17,7) 0.4637 -DE/DX = 0.0 ! ! D106 D(4,16,17,18) 106.713 -DE/DX = 0.0 ! ! D107 D(4,16,17,21) -101.554 -DE/DX = 0.0 ! ! D108 D(5,16,17,1) -25.5506 -DE/DX = 0.0 ! ! D109 D(5,16,17,7) -25.0781 -DE/DX = 0.0 ! ! D110 D(5,16,17,18) 81.1712 -DE/DX = 0.0 ! ! D111 D(5,16,17,21) -127.0958 -DE/DX = 0.0 ! ! D112 D(10,16,17,1) -0.4895 -DE/DX = 0.0 ! ! D113 D(10,16,17,7) -0.017 -DE/DX = 0.0 ! ! D114 D(10,16,17,18) 106.2322 -DE/DX = 0.0 ! ! D115 D(10,16,17,21) -102.0347 -DE/DX = 0.0 ! ! D116 D(14,16,17,1) 51.6016 -DE/DX = 0.0 ! ! D117 D(14,16,17,7) 52.0741 -DE/DX = 0.0 ! ! D118 D(14,16,17,18) 158.3234 -DE/DX = 0.0 ! ! D119 D(14,16,17,21) -49.9436 -DE/DX = 0.0 ! ! D120 D(15,16,17,1) -106.7211 -DE/DX = 0.0 ! ! D121 D(15,16,17,7) -106.2486 -DE/DX = 0.0 ! ! D122 D(15,16,17,18) 0.0006 -DE/DX = 0.0 ! ! D123 D(15,16,17,21) 151.7337 -DE/DX = 0.0 ! ! D124 D(20,16,17,1) 101.5438 -DE/DX = 0.0 ! ! D125 D(20,16,17,7) 102.0163 -DE/DX = 0.0 ! ! D126 D(20,16,17,18) -151.7344 -DE/DX = 0.0 ! ! D127 D(20,16,17,21) -0.0014 -DE/DX = 0.0 ! ! D128 D(1,17,18,19) 111.6789 -DE/DX = 0.0 ! ! D129 D(1,17,18,22) -68.9028 -DE/DX = 0.0 ! ! D130 D(7,17,18,19) 134.8937 -DE/DX = 0.0 ! ! D131 D(7,17,18,22) -45.6879 -DE/DX = 0.0 ! ! D132 D(16,17,18,19) -0.3261 -DE/DX = 0.0 ! ! D133 D(16,17,18,22) 179.0922 -DE/DX = 0.0 ! ! D134 D(21,17,18,19) -153.9752 -DE/DX = 0.0 ! ! D135 D(21,17,18,22) 25.4431 -DE/DX = 0.0 ! ! D136 D(7,17,21,2) -51.2864 -DE/DX = 0.0 ! ! D137 D(16,17,21,2) 80.3875 -DE/DX = 0.0 ! ! D138 D(18,17,21,2) -131.3261 -DE/DX = 0.0 ! ! D139 D(17,18,19,15) 0.5297 -DE/DX = 0.0 ! ! 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HE HAS A SET OF GIFTS WHICH MAKE HIM UNIQUE AMONG THE ANIMALS: SO THAT, UNLIKE THEM, HE IS NOT A FIGURE IN THE LANDSCAPE -- HE IS A SHAPER OF THE LANDSCAPE. -- JACOB BRONOWSKI Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sat Dec 01 14:24:20 2012.