Entering Link 1 = C:\G09W\l1.exe PID= 988. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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: IA32W-G09RevB.01 12-Aug-2010 10-Nov-2011 ****************************************** %chk=H:\Computational Labs\Mod3\DA2_endo_am1_unfreeze_new_opt_1.chk ------------------------------------------------------------------ # opt=(calcall,ts,modredundant,noeigen) freq am1 geom=connectivity ------------------------------------------------------------------ 1/5=1,10=4,11=1,14=-1,18=120,26=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=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=2,135=20/1,2,3; 4/5=5,16=3,35=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=1/2; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.28786 1.34869 0.25867 C -0.90521 0.68599 1.45637 C -0.90545 -0.68741 1.45585 C -1.28844 -1.34889 0.25756 C 0.27536 0.71957 -0.99454 C 0.27542 -0.71942 -0.9947 C -2.4037 0.76257 -0.54182 C -2.40436 -0.76145 -0.54195 C 1.48258 1.14076 -0.23376 O 2.17389 0.00005 0.21642 C 1.4826 -1.14067 -0.23383 O 1.97333 -2.21755 0.06732 H -0.05986 -1.32246 -1.84484 H -0.05988 1.32229 -1.84491 O 1.97316 2.21764 0.06761 H -1.14635 2.43882 0.18003 H -2.35468 1.14406 -1.59617 H -2.35662 -1.14279 -1.59644 H -1.14741 -2.43896 0.17779 H -0.50787 -1.26715 2.30176 H -0.50751 1.2649 2.30283 H -3.37395 1.13357 -0.10935 H -3.37443 -1.13187 -0.1086 The following ModRedundant input section has been read: B 4 6 D B 1 5 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4213 calculate D2E/DX2 analytically ! ! R2 R(1,5) 2.1 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.4931 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.4359 calculate D2E/DX2 analytically ! ! R5 R(1,16) 1.1021 calculate D2E/DX2 analytically ! ! R6 R(2,3) 1.3734 calculate D2E/DX2 analytically ! ! R7 R(2,5) 2.7206 calculate D2E/DX2 analytically ! ! R8 R(2,21) 1.0999 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.4213 calculate D2E/DX2 analytically ! ! R10 R(3,6) 2.7204 calculate D2E/DX2 analytically ! ! R11 R(3,20) 1.0999 calculate D2E/DX2 analytically ! ! R12 R(4,6) 2.1 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.4932 calculate D2E/DX2 analytically ! ! R14 R(4,13) 2.4352 calculate D2E/DX2 analytically ! ! R15 R(4,19) 1.1021 calculate D2E/DX2 analytically ! ! R16 R(5,6) 1.439 calculate D2E/DX2 analytically ! ! R17 R(5,7) 2.7174 calculate D2E/DX2 analytically ! ! R18 R(5,9) 1.4878 calculate D2E/DX2 analytically ! ! R19 R(5,14) 1.0949 calculate D2E/DX2 analytically ! ! R20 R(5,16) 2.5213 calculate D2E/DX2 analytically ! ! R21 R(6,8) 2.7181 calculate D2E/DX2 analytically ! ! R22 R(6,11) 1.4878 calculate D2E/DX2 analytically ! ! R23 R(6,13) 1.0949 calculate D2E/DX2 analytically ! ! R24 R(6,19) 2.5211 calculate D2E/DX2 analytically ! ! R25 R(7,8) 1.524 calculate D2E/DX2 analytically ! ! R26 R(7,17) 1.1223 calculate D2E/DX2 analytically ! ! R27 R(7,22) 1.1252 calculate D2E/DX2 analytically ! ! R28 R(8,18) 1.1223 calculate D2E/DX2 analytically ! ! R29 R(8,23) 1.1252 calculate D2E/DX2 analytically ! ! R30 R(9,10) 1.4078 calculate D2E/DX2 analytically ! ! R31 R(9,15) 1.2211 calculate D2E/DX2 analytically ! ! R32 R(10,11) 1.4078 calculate D2E/DX2 analytically ! ! R33 R(11,12) 1.2211 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 118.0305 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 125.9402 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 119.1283 calculate D2E/DX2 analytically ! ! A4 A(7,1,14) 84.808 calculate D2E/DX2 analytically ! ! A5 A(7,1,16) 116.4869 calculate D2E/DX2 analytically ! ! A6 A(14,1,16) 83.3602 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 117.7683 calculate D2E/DX2 analytically ! ! A8 A(1,2,21) 120.0289 calculate D2E/DX2 analytically ! ! A9 A(3,2,5) 90.6918 calculate D2E/DX2 analytically ! ! A10 A(3,2,21) 121.7821 calculate D2E/DX2 analytically ! ! A11 A(5,2,21) 121.9971 calculate D2E/DX2 analytically ! ! A12 A(2,3,4) 117.7602 calculate D2E/DX2 analytically ! ! A13 A(2,3,6) 90.6899 calculate D2E/DX2 analytically ! ! A14 A(2,3,20) 121.7857 calculate D2E/DX2 analytically ! ! A15 A(4,3,20) 120.033 calculate D2E/DX2 analytically ! ! A16 A(6,3,20) 121.9843 calculate D2E/DX2 analytically ! ! A17 A(3,4,8) 118.0152 calculate D2E/DX2 analytically ! ! A18 A(3,4,13) 125.9353 calculate D2E/DX2 analytically ! ! A19 A(3,4,19) 119.1363 calculate D2E/DX2 analytically ! ! A20 A(8,4,13) 84.8657 calculate D2E/DX2 analytically ! ! A21 A(8,4,19) 116.4884 calculate D2E/DX2 analytically ! ! A22 A(13,4,19) 83.3203 calculate D2E/DX2 analytically ! ! A23 A(1,5,6) 107.4379 calculate D2E/DX2 analytically ! ! A24 A(1,5,9) 102.3594 calculate D2E/DX2 analytically ! ! A25 A(2,5,6) 89.2992 calculate D2E/DX2 analytically ! ! A26 A(2,5,7) 54.7109 calculate D2E/DX2 analytically ! ! A27 A(2,5,9) 83.9694 calculate D2E/DX2 analytically ! ! A28 A(2,5,14) 125.0018 calculate D2E/DX2 analytically ! ! A29 A(2,5,16) 49.0077 calculate D2E/DX2 analytically ! ! A30 A(6,5,7) 90.9098 calculate D2E/DX2 analytically ! ! A31 A(6,5,9) 106.4464 calculate D2E/DX2 analytically ! ! A32 A(6,5,14) 123.3952 calculate D2E/DX2 analytically ! ! A33 A(6,5,16) 132.9981 calculate D2E/DX2 analytically ! ! A34 A(7,5,9) 135.259 calculate D2E/DX2 analytically ! ! A35 A(7,5,14) 79.5612 calculate D2E/DX2 analytically ! ! A36 A(7,5,16) 49.8835 calculate D2E/DX2 analytically ! ! A37 A(9,5,14) 119.3243 calculate D2E/DX2 analytically ! ! A38 A(9,5,16) 91.5061 calculate D2E/DX2 analytically ! ! A39 A(14,5,16) 79.2686 calculate D2E/DX2 analytically ! ! A40 A(3,6,5) 89.3191 calculate D2E/DX2 analytically ! ! A41 A(3,6,8) 54.7025 calculate D2E/DX2 analytically ! ! A42 A(3,6,11) 83.9651 calculate D2E/DX2 analytically ! ! A43 A(3,6,13) 124.9593 calculate D2E/DX2 analytically ! ! A44 A(3,6,19) 49.0134 calculate D2E/DX2 analytically ! ! A45 A(4,6,5) 107.4367 calculate D2E/DX2 analytically ! ! A46 A(4,6,11) 102.3805 calculate D2E/DX2 analytically ! ! A47 A(5,6,8) 90.8827 calculate D2E/DX2 analytically ! ! A48 A(5,6,11) 106.4456 calculate D2E/DX2 analytically ! ! A49 A(5,6,13) 123.4247 calculate D2E/DX2 analytically ! ! A50 A(5,6,19) 132.999 calculate D2E/DX2 analytically ! ! A51 A(8,6,11) 135.2654 calculate D2E/DX2 analytically ! ! A52 A(8,6,13) 79.5672 calculate D2E/DX2 analytically ! ! A53 A(8,6,19) 49.8774 calculate D2E/DX2 analytically ! ! A54 A(11,6,13) 119.3136 calculate D2E/DX2 analytically ! ! A55 A(11,6,19) 91.5453 calculate D2E/DX2 analytically ! ! A56 A(13,6,19) 79.2007 calculate D2E/DX2 analytically ! ! A57 A(1,7,8) 113.1361 calculate D2E/DX2 analytically ! ! A58 A(1,7,17) 109.7287 calculate D2E/DX2 analytically ! ! A59 A(1,7,22) 107.9942 calculate D2E/DX2 analytically ! ! A60 A(5,7,8) 89.1171 calculate D2E/DX2 analytically ! ! A61 A(5,7,17) 78.8017 calculate D2E/DX2 analytically ! ! A62 A(5,7,22) 156.8365 calculate D2E/DX2 analytically ! ! A63 A(8,7,17) 109.8681 calculate D2E/DX2 analytically ! ! A64 A(8,7,22) 109.2316 calculate D2E/DX2 analytically ! ! A65 A(17,7,22) 106.6584 calculate D2E/DX2 analytically ! ! A66 A(4,8,7) 113.1442 calculate D2E/DX2 analytically ! ! A67 A(4,8,18) 109.7309 calculate D2E/DX2 analytically ! ! A68 A(4,8,23) 107.9742 calculate D2E/DX2 analytically ! ! A69 A(6,8,7) 89.0905 calculate D2E/DX2 analytically ! ! A70 A(6,8,18) 78.8613 calculate D2E/DX2 analytically ! ! A71 A(6,8,23) 156.8147 calculate D2E/DX2 analytically ! ! A72 A(7,8,18) 109.8671 calculate D2E/DX2 analytically ! ! A73 A(7,8,23) 109.2414 calculate D2E/DX2 analytically ! ! A74 A(18,8,23) 106.6587 calculate D2E/DX2 analytically ! ! A75 A(5,9,10) 109.426 calculate D2E/DX2 analytically ! ! A76 A(5,9,15) 134.5741 calculate D2E/DX2 analytically ! ! A77 A(10,9,15) 115.9998 calculate D2E/DX2 analytically ! ! A78 A(9,10,11) 108.2497 calculate D2E/DX2 analytically ! ! A79 A(6,11,10) 109.4247 calculate D2E/DX2 analytically ! ! A80 A(6,11,12) 134.5763 calculate D2E/DX2 analytically ! ! A81 A(10,11,12) 115.999 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 38.4324 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,21) -148.8788 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) -66.5981 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,21) 106.0907 calculate D2E/DX2 analytically ! ! D5 D(16,1,2,3) -170.5129 calculate D2E/DX2 analytically ! ! D6 D(16,1,2,21) 2.1759 calculate D2E/DX2 analytically ! ! D7 D(2,1,7,8) -36.7095 calculate D2E/DX2 analytically ! ! D8 D(2,1,7,17) -159.7927 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,22) 84.3148 calculate D2E/DX2 analytically ! ! D10 D(14,1,7,8) 91.5557 calculate D2E/DX2 analytically ! ! D11 D(14,1,7,17) -31.5275 calculate D2E/DX2 analytically ! ! D12 D(14,1,7,22) -147.42 calculate D2E/DX2 analytically ! ! D13 D(16,1,7,8) 171.4773 calculate D2E/DX2 analytically ! ! D14 D(16,1,7,17) 48.394 calculate D2E/DX2 analytically ! ! D15 D(16,1,7,22) -67.4985 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -0.0038 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,6) 43.4481 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,20) 172.5462 calculate D2E/DX2 analytically ! ! D19 D(5,2,3,4) -43.4425 calculate D2E/DX2 analytically ! ! D20 D(5,2,3,6) 0.0094 calculate D2E/DX2 analytically ! ! D21 D(5,2,3,20) 129.1075 calculate D2E/DX2 analytically ! ! D22 D(21,2,3,4) -172.5567 calculate D2E/DX2 analytically ! ! D23 D(21,2,3,6) -129.1049 calculate D2E/DX2 analytically ! ! D24 D(21,2,3,20) -0.0067 calculate D2E/DX2 analytically ! ! D25 D(3,2,5,6) -0.0177 calculate D2E/DX2 analytically ! ! D26 D(3,2,5,7) 91.5931 calculate D2E/DX2 analytically ! ! D27 D(3,2,5,9) -106.6368 calculate D2E/DX2 analytically ! ! D28 D(3,2,5,14) 131.544 calculate D2E/DX2 analytically ! ! D29 D(3,2,5,16) 156.077 calculate D2E/DX2 analytically ! ! D30 D(21,2,5,6) 128.9315 calculate D2E/DX2 analytically ! ! D31 D(21,2,5,7) -139.4576 calculate D2E/DX2 analytically ! ! D32 D(21,2,5,9) 22.3124 calculate D2E/DX2 analytically ! ! D33 D(21,2,5,14) -99.5068 calculate D2E/DX2 analytically ! ! D34 D(21,2,5,16) -74.9738 calculate D2E/DX2 analytically ! ! D35 D(2,3,4,8) -38.4443 calculate D2E/DX2 analytically ! ! D36 D(2,3,4,13) 66.6521 calculate D2E/DX2 analytically ! ! D37 D(2,3,4,19) 170.5126 calculate D2E/DX2 analytically ! ! D38 D(20,3,4,8) 148.8697 calculate D2E/DX2 analytically ! ! D39 D(20,3,4,13) -106.0339 calculate D2E/DX2 analytically ! ! D40 D(20,3,4,19) -2.1734 calculate D2E/DX2 analytically ! ! D41 D(2,3,6,5) -0.0177 calculate D2E/DX2 analytically ! ! D42 D(2,3,6,8) -91.5815 calculate D2E/DX2 analytically ! ! D43 D(2,3,6,11) 106.5985 calculate D2E/DX2 analytically ! ! D44 D(2,3,6,13) -131.6124 calculate D2E/DX2 analytically ! ! D45 D(2,3,6,19) -156.0601 calculate D2E/DX2 analytically ! ! D46 D(20,3,6,5) -128.9634 calculate D2E/DX2 analytically ! ! D47 D(20,3,6,8) 139.4728 calculate D2E/DX2 analytically ! ! D48 D(20,3,6,11) -22.3472 calculate D2E/DX2 analytically ! ! D49 D(20,3,6,13) 99.442 calculate D2E/DX2 analytically ! ! D50 D(20,3,6,19) 74.9942 calculate D2E/DX2 analytically ! ! D51 D(3,4,8,7) 36.777 calculate D2E/DX2 analytically ! ! D52 D(3,4,8,18) 159.8663 calculate D2E/DX2 analytically ! ! D53 D(3,4,8,23) -84.2508 calculate D2E/DX2 analytically ! ! D54 D(13,4,8,7) -91.5128 calculate D2E/DX2 analytically ! ! D55 D(13,4,8,18) 31.5764 calculate D2E/DX2 analytically ! ! D56 D(13,4,8,23) 147.4594 calculate D2E/DX2 analytically ! ! D57 D(19,4,8,7) -171.419 calculate D2E/DX2 analytically ! ! D58 D(19,4,8,18) -48.3297 calculate D2E/DX2 analytically ! ! D59 D(19,4,8,23) 67.5532 calculate D2E/DX2 analytically ! ! D60 D(1,5,6,3) -25.5541 calculate D2E/DX2 analytically ! ! D61 D(1,5,6,4) 0.0305 calculate D2E/DX2 analytically ! ! D62 D(1,5,6,8) 29.1279 calculate D2E/DX2 analytically ! ! D63 D(1,5,6,11) -109.058 calculate D2E/DX2 analytically ! ! D64 D(1,5,6,13) 107.1917 calculate D2E/DX2 analytically ! ! D65 D(1,5,6,19) -0.7759 calculate D2E/DX2 analytically ! ! D66 D(2,5,6,3) 0.0089 calculate D2E/DX2 analytically ! ! D67 D(2,5,6,4) 25.5935 calculate D2E/DX2 analytically ! ! D68 D(2,5,6,8) 54.6909 calculate D2E/DX2 analytically ! ! D69 D(2,5,6,11) -83.495 calculate D2E/DX2 analytically ! ! D70 D(2,5,6,13) 132.7547 calculate D2E/DX2 analytically ! ! D71 D(2,5,6,19) 24.7871 calculate D2E/DX2 analytically ! ! D72 D(7,5,6,3) -54.6801 calculate D2E/DX2 analytically ! ! D73 D(7,5,6,4) -29.0956 calculate D2E/DX2 analytically ! ! D74 D(7,5,6,8) 0.0018 calculate D2E/DX2 analytically ! ! D75 D(7,5,6,11) -138.1841 calculate D2E/DX2 analytically ! ! D76 D(7,5,6,13) 78.0656 calculate D2E/DX2 analytically ! ! D77 D(7,5,6,19) -29.9019 calculate D2E/DX2 analytically ! ! D78 D(9,5,6,3) 83.5114 calculate D2E/DX2 analytically ! ! D79 D(9,5,6,4) 109.096 calculate D2E/DX2 analytically ! ! D80 D(9,5,6,8) 138.1934 calculate D2E/DX2 analytically ! ! D81 D(9,5,6,11) 0.0075 calculate D2E/DX2 analytically ! ! D82 D(9,5,6,13) -143.7428 calculate D2E/DX2 analytically ! ! D83 D(9,5,6,19) 108.2896 calculate D2E/DX2 analytically ! ! D84 D(14,5,6,3) -132.7584 calculate D2E/DX2 analytically ! ! D85 D(14,5,6,4) -107.1739 calculate D2E/DX2 analytically ! ! D86 D(14,5,6,8) -78.0765 calculate D2E/DX2 analytically ! ! D87 D(14,5,6,11) 143.7376 calculate D2E/DX2 analytically ! ! D88 D(14,5,6,13) -0.0127 calculate D2E/DX2 analytically ! ! D89 D(14,5,6,19) -107.9802 calculate D2E/DX2 analytically ! ! D90 D(16,5,6,3) -24.7123 calculate D2E/DX2 analytically ! ! D91 D(16,5,6,4) 0.8722 calculate D2E/DX2 analytically ! ! D92 D(16,5,6,8) 29.9697 calculate D2E/DX2 analytically ! ! D93 D(16,5,6,11) -108.2162 calculate D2E/DX2 analytically ! ! D94 D(16,5,6,13) 108.0335 calculate D2E/DX2 analytically ! ! D95 D(16,5,6,19) 0.0659 calculate D2E/DX2 analytically ! ! D96 D(2,5,7,8) -88.5005 calculate D2E/DX2 analytically ! ! D97 D(2,5,7,17) 161.0401 calculate D2E/DX2 analytically ! ! D98 D(2,5,7,22) 54.7687 calculate D2E/DX2 analytically ! ! D99 D(6,5,7,8) -0.0032 calculate D2E/DX2 analytically ! ! D100 D(6,5,7,17) -110.4627 calculate D2E/DX2 analytically ! ! D101 D(6,5,7,22) 143.2659 calculate D2E/DX2 analytically ! ! D102 D(9,5,7,8) -114.7297 calculate D2E/DX2 analytically ! ! D103 D(9,5,7,17) 134.8108 calculate D2E/DX2 analytically ! ! D104 D(9,5,7,22) 28.5395 calculate D2E/DX2 analytically ! ! D105 D(14,5,7,8) 123.8328 calculate D2E/DX2 analytically ! ! D106 D(14,5,7,17) 13.3734 calculate D2E/DX2 analytically ! ! D107 D(14,5,7,22) -92.898 calculate D2E/DX2 analytically ! ! D108 D(16,5,7,8) -151.4664 calculate D2E/DX2 analytically ! ! D109 D(16,5,7,17) 98.0742 calculate D2E/DX2 analytically ! ! D110 D(16,5,7,22) -8.1972 calculate D2E/DX2 analytically ! ! D111 D(1,5,9,10) 112.0791 calculate D2E/DX2 analytically ! ! D112 D(1,5,9,15) -67.8242 calculate D2E/DX2 analytically ! ! D113 D(2,5,9,10) 86.9406 calculate D2E/DX2 analytically ! ! D114 D(2,5,9,15) -92.9627 calculate D2E/DX2 analytically ! ! D115 D(6,5,9,10) -0.537 calculate D2E/DX2 analytically ! ! D116 D(6,5,9,15) 179.5597 calculate D2E/DX2 analytically ! ! D117 D(7,5,9,10) 108.2104 calculate D2E/DX2 analytically ! ! D118 D(7,5,9,15) -71.6929 calculate D2E/DX2 analytically ! ! D119 D(14,5,9,10) -146.0301 calculate D2E/DX2 analytically ! ! D120 D(14,5,9,15) 34.0666 calculate D2E/DX2 analytically ! ! D121 D(16,5,9,10) 135.4411 calculate D2E/DX2 analytically ! ! D122 D(16,5,9,15) -44.4621 calculate D2E/DX2 analytically ! ! D123 D(3,6,8,7) 88.5373 calculate D2E/DX2 analytically ! ! D124 D(3,6,8,18) -161.0039 calculate D2E/DX2 analytically ! ! D125 D(3,6,8,23) -54.6004 calculate D2E/DX2 analytically ! ! D126 D(5,6,8,7) -0.0032 calculate D2E/DX2 analytically ! ! D127 D(5,6,8,18) 110.4555 calculate D2E/DX2 analytically ! ! D128 D(5,6,8,23) -143.141 calculate D2E/DX2 analytically ! ! D129 D(11,6,8,7) 114.6948 calculate D2E/DX2 analytically ! ! D130 D(11,6,8,18) -134.8464 calculate D2E/DX2 analytically ! ! D131 D(11,6,8,23) -28.4429 calculate D2E/DX2 analytically ! ! D132 D(13,6,8,7) -123.8746 calculate D2E/DX2 analytically ! ! D133 D(13,6,8,18) -13.4158 calculate D2E/DX2 analytically ! ! D134 D(13,6,8,23) 92.9877 calculate D2E/DX2 analytically ! ! D135 D(19,6,8,7) 151.518 calculate D2E/DX2 analytically ! ! D136 D(19,6,8,18) -98.0232 calculate D2E/DX2 analytically ! ! D137 D(19,6,8,23) 8.3803 calculate D2E/DX2 analytically ! ! D138 D(3,6,11,10) -86.9731 calculate D2E/DX2 analytically ! ! D139 D(3,6,11,12) 92.9501 calculate D2E/DX2 analytically ! ! D140 D(4,6,11,10) -112.0988 calculate D2E/DX2 analytically ! ! D141 D(4,6,11,12) 67.8244 calculate D2E/DX2 analytically ! ! D142 D(5,6,11,10) 0.5242 calculate D2E/DX2 analytically ! ! D143 D(5,6,11,12) -179.5526 calculate D2E/DX2 analytically ! ! D144 D(8,6,11,10) -108.184 calculate D2E/DX2 analytically ! ! D145 D(8,6,11,12) 71.7392 calculate D2E/DX2 analytically ! ! D146 D(13,6,11,10) 146.0538 calculate D2E/DX2 analytically ! ! D147 D(13,6,11,12) -34.023 calculate D2E/DX2 analytically ! ! D148 D(19,6,11,10) -135.4723 calculate D2E/DX2 analytically ! ! D149 D(19,6,11,12) 44.4508 calculate D2E/DX2 analytically ! ! D150 D(1,7,8,4) -0.0443 calculate D2E/DX2 analytically ! ! D151 D(1,7,8,6) -45.2492 calculate D2E/DX2 analytically ! ! D152 D(1,7,8,18) -123.0582 calculate D2E/DX2 analytically ! ! D153 D(1,7,8,23) 120.264 calculate D2E/DX2 analytically ! ! D154 D(5,7,8,4) 45.2067 calculate D2E/DX2 analytically ! ! D155 D(5,7,8,6) 0.0017 calculate D2E/DX2 analytically ! ! D156 D(5,7,8,18) -77.8072 calculate D2E/DX2 analytically ! ! D157 D(5,7,8,23) 165.515 calculate D2E/DX2 analytically ! ! D158 D(17,7,8,4) 122.9618 calculate D2E/DX2 analytically ! ! D159 D(17,7,8,6) 77.7569 calculate D2E/DX2 analytically ! ! D160 D(17,7,8,18) -0.0521 calculate D2E/DX2 analytically ! ! D161 D(17,7,8,23) -116.7299 calculate D2E/DX2 analytically ! ! D162 D(22,7,8,4) -120.3659 calculate D2E/DX2 analytically ! ! D163 D(22,7,8,6) -165.5709 calculate D2E/DX2 analytically ! ! D164 D(22,7,8,18) 116.6202 calculate D2E/DX2 analytically ! ! D165 D(22,7,8,23) -0.0576 calculate D2E/DX2 analytically ! ! D166 D(5,9,10,11) 0.8709 calculate D2E/DX2 analytically ! ! D167 D(15,9,10,11) -179.2058 calculate D2E/DX2 analytically ! ! D168 D(9,10,11,6) -0.866 calculate D2E/DX2 analytically ! ! D169 D(9,10,11,12) 179.1948 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 -1.287862 1.348690 0.258669 2 6 0 -0.905210 0.685987 1.456372 3 6 0 -0.905445 -0.687405 1.455845 4 6 0 -1.288436 -1.348887 0.257558 5 6 0 0.275361 0.719573 -0.994543 6 6 0 0.275416 -0.719423 -0.994697 7 6 0 -2.403705 0.762566 -0.541819 8 6 0 -2.404364 -0.761448 -0.541949 9 6 0 1.482576 1.140764 -0.233764 10 8 0 2.173893 0.000048 0.216424 11 6 0 1.482596 -1.140670 -0.233832 12 8 0 1.973328 -2.217547 0.067319 13 1 0 -0.059860 -1.322462 -1.844845 14 1 0 -0.059884 1.322292 -1.844913 15 8 0 1.973155 2.217638 0.067615 16 1 0 -1.146354 2.438818 0.180033 17 1 0 -2.354675 1.144061 -1.596168 18 1 0 -2.356622 -1.142795 -1.596439 19 1 0 -1.147412 -2.438963 0.177787 20 1 0 -0.507866 -1.267155 2.301758 21 1 0 -0.507508 1.264905 2.302826 22 1 0 -3.373951 1.133571 -0.109352 23 1 0 -3.374432 -1.131867 -0.108598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421299 0.000000 3 C 2.392730 1.373392 0.000000 4 C 2.697577 2.392641 1.421314 0.000000 5 C 2.099998 2.720635 3.062400 2.879539 0.000000 6 C 2.879559 3.062156 2.720408 2.100001 1.438996 7 C 1.493126 2.498823 2.887535 2.518147 2.717388 8 C 2.517984 2.887181 2.498684 1.493182 3.095026 9 C 2.821534 2.960558 3.449584 3.757429 1.487802 10 O 3.715423 3.389522 3.389850 3.716052 2.364018 11 C 3.756982 3.448925 2.960270 2.821956 2.344484 12 O 4.836323 4.318096 3.543539 3.380808 3.554901 13 H 3.614943 3.955568 3.465958 2.435199 2.237252 14 H 2.435916 3.466690 3.955864 3.614543 1.094892 15 O 3.380208 3.543951 4.318889 4.836751 2.500976 16 H 1.102084 2.181653 3.385116 3.791162 2.521250 17 H 2.149507 3.410099 3.843087 3.284502 2.731159 18 H 3.284992 3.843266 3.410239 2.149605 3.279943 19 H 3.791119 3.385078 2.181728 1.102051 3.657184 20 H 3.409582 2.165022 1.099885 2.189685 3.927611 21 H 2.189646 1.099908 2.165005 3.409528 3.432624 22 H 2.129197 2.957449 3.443736 3.262912 3.777887 23 H 3.262181 3.442496 2.956506 2.128978 4.187328 6 7 8 9 10 6 C 0.000000 7 C 3.095009 0.000000 8 C 2.718082 1.524014 0.000000 9 C 2.344472 3.916773 4.338397 0.000000 10 O 2.364036 4.702209 4.702706 1.407771 0.000000 11 C 1.487833 4.338259 3.917550 2.281434 1.407786 12 O 2.501031 5.330153 4.653559 3.407306 2.231633 13 H 1.094905 3.396885 2.740251 3.322977 3.314743 14 H 2.236938 2.739497 3.396508 2.237843 3.314695 15 O 3.554877 4.652477 5.330027 1.221128 2.231623 16 H 3.657309 2.216263 3.513623 2.960988 4.119826 17 H 3.278981 1.122316 2.178258 4.071935 5.010208 18 H 2.732940 2.178266 1.122344 4.670221 5.011799 19 H 2.521107 3.513673 2.216305 4.461015 4.120842 20 H 3.432223 3.974908 3.455301 4.023531 3.625776 21 H 3.927364 3.455417 3.974533 3.226474 3.625306 22 H 4.187518 1.125189 2.172173 4.858126 5.671823 23 H 3.778449 2.172296 1.125183 5.363865 5.671930 11 12 13 14 15 11 C 0.000000 12 O 1.221136 0.000000 13 H 2.237762 2.931109 0.000000 14 H 3.322801 4.507886 2.644754 0.000000 15 O 3.407309 4.435185 4.508100 2.931324 0.000000 16 H 4.460426 5.605966 4.407701 2.554888 3.129360 17 H 4.669111 5.727059 3.378128 2.315104 4.759292 18 H 4.073855 4.761475 2.317132 3.378371 5.727875 19 H 2.961745 3.130534 2.553504 4.406934 5.606604 20 H 3.226012 3.471640 4.171101 4.909256 4.826038 21 H 4.022678 4.824884 4.908975 4.172218 3.472400 22 H 5.364114 6.313050 4.475180 3.745775 5.458760 23 H 4.858650 5.459687 3.746634 4.474809 6.312442 16 17 18 19 20 16 H 0.000000 17 H 2.508252 0.000000 18 H 4.177147 2.286856 0.000000 19 H 4.877782 4.176417 2.508011 0.000000 20 H 4.317826 4.941506 4.316167 2.508666 0.000000 21 H 2.508475 4.316107 4.941711 4.317859 2.532060 22 H 2.598000 1.802680 2.903142 4.219352 4.448750 23 H 4.218701 2.903897 1.802701 2.598103 3.747708 21 22 23 21 H 0.000000 22 H 3.748646 0.000000 23 H 4.447329 2.265438 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 -1.287862 1.348690 0.258669 2 6 0 -0.905210 0.685987 1.456372 3 6 0 -0.905445 -0.687405 1.455845 4 6 0 -1.288436 -1.348887 0.257558 5 6 0 0.275361 0.719573 -0.994543 6 6 0 0.275416 -0.719423 -0.994697 7 6 0 -2.403705 0.762566 -0.541819 8 6 0 -2.404364 -0.761448 -0.541949 9 6 0 1.482576 1.140764 -0.233764 10 8 0 2.173893 0.000048 0.216424 11 6 0 1.482596 -1.140670 -0.233832 12 8 0 1.973328 -2.217547 0.067319 13 1 0 -0.059860 -1.322462 -1.844845 14 1 0 -0.059884 1.322292 -1.844913 15 8 0 1.973155 2.217638 0.067615 16 1 0 -1.146354 2.438818 0.180033 17 1 0 -2.354675 1.144061 -1.596168 18 1 0 -2.356622 -1.142795 -1.596439 19 1 0 -1.147412 -2.438963 0.177787 20 1 0 -0.507866 -1.267155 2.301758 21 1 0 -0.507508 1.264905 2.302826 22 1 0 -3.373951 1.133571 -0.109352 23 1 0 -3.374432 -1.131867 -0.108598 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2572027 0.8461947 0.6454774 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 467.5784734157 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=895364. SCF Done: E(RAM1) = -0.546848119669E-01 A.U. after 16 cycles Convg = 0.4894D-08 -V/T = 0.9988 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=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.47D-01 Max=3.75D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.78D-02 Max=2.60D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.96D-03 Max=7.62D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.75D-03 Max=3.01D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.20D-04 Max=5.50D-03 LinEq1: Iter= 5 NonCon= 72 RMS=6.89D-05 Max=7.08D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.04D-05 Max=9.94D-05 LinEq1: Iter= 7 NonCon= 70 RMS=1.78D-06 Max=2.06D-05 LinEq1: Iter= 8 NonCon= 49 RMS=3.25D-07 Max=2.31D-06 LinEq1: Iter= 9 NonCon= 9 RMS=6.21D-08 Max=7.33D-07 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=8.87D-08 LinEq1: Iter= 11 NonCon= 0 RMS=1.31D-09 Max=7.16D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.24 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 -- -1.54795 -1.45857 -1.43840 -1.36298 -1.22168 Alpha occ. eigenvalues -- -1.19526 -1.17709 -0.96996 -0.88595 -0.87583 Alpha occ. eigenvalues -- -0.83155 -0.80415 -0.67850 -0.65937 -0.65306 Alpha occ. eigenvalues -- -0.64231 -0.62744 -0.60055 -0.58105 -0.56925 Alpha occ. eigenvalues -- -0.55132 -0.54225 -0.53605 -0.52894 -0.52730 Alpha occ. eigenvalues -- -0.48226 -0.47427 -0.45767 -0.45145 -0.44571 Alpha occ. eigenvalues -- -0.42616 -0.42143 -0.36833 -0.35172 Alpha virt. eigenvalues -- -0.02978 -0.01678 0.02620 0.05897 0.06928 Alpha virt. eigenvalues -- 0.07186 0.09908 0.11012 0.11350 0.11574 Alpha virt. eigenvalues -- 0.11689 0.12606 0.13012 0.13539 0.14145 Alpha virt. eigenvalues -- 0.14377 0.14753 0.14953 0.15117 0.15508 Alpha virt. eigenvalues -- 0.15617 0.15934 0.17025 0.18108 0.18958 Alpha virt. eigenvalues -- 0.19992 0.23152 0.23515 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.054857 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.151605 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.151563 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.054888 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.214988 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.215015 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 4.144516 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.144560 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.680991 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.258906 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.681006 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.269095 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.836053 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.836073 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.269106 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.862710 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.907403 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.907404 19 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.862721 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.847007 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.847015 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.901264 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.901257 Mulliken atomic charges: 1 1 C -0.054857 2 C -0.151605 3 C -0.151563 4 C -0.054888 5 C -0.214988 6 C -0.215015 7 C -0.144516 8 C -0.144560 9 C 0.319009 10 O -0.258906 11 C 0.318994 12 O -0.269095 13 H 0.163947 14 H 0.163927 15 O -0.269106 16 H 0.137290 17 H 0.092597 18 H 0.092596 19 H 0.137279 20 H 0.152993 21 H 0.152985 22 H 0.098736 23 H 0.098743 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.082433 2 C 0.001380 3 C 0.001431 4 C 0.082390 5 C -0.051061 6 C -0.051067 7 C 0.046818 8 C 0.046780 9 C 0.319009 10 O -0.258906 11 C 0.318994 12 O -0.269095 15 O -0.269106 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.074519 2 C -0.185443 3 C -0.185345 4 C 0.074586 5 C -0.237239 6 C -0.237308 7 C -0.063595 8 C -0.063691 9 C 1.137641 10 O -0.841578 11 C 1.137642 12 O -0.721755 13 H 0.106217 14 H 0.106199 15 O -0.721764 16 H 0.076669 17 H 0.037910 18 H 0.037927 19 H 0.076636 20 H 0.145848 21 H 0.145834 22 H 0.050044 23 H 0.050044 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.151188 2 C -0.039609 3 C -0.039497 4 C 0.151222 5 C -0.131041 6 C -0.131091 7 C 0.024359 8 C 0.024280 9 C 1.137641 10 O -0.841578 11 C 1.137642 12 O -0.721755 13 H 0.000000 14 H 0.000000 15 O -0.721764 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.1564 Y= -0.0007 Z= -1.7784 Tot= 6.4082 N-N= 4.675784734157D+02 E-N=-8.374935841885D+02 KE=-4.708123529976D+01 Exact polarizability: 104.383 0.005 118.313 -5.967 0.005 81.025 Approx polarizability: 71.957 0.007 109.818 -7.115 0.005 69.163 Calling FoFJK, ICntrl= 100127 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 0.019658573 -0.007918203 -0.015792666 2 6 -0.000005933 -0.000015124 0.000015626 3 6 -0.000005685 0.000026425 -0.000019125 4 6 0.019648751 0.007971379 -0.015765656 5 6 -0.019657504 0.007958875 0.015752313 6 6 -0.019693315 -0.008022043 0.015780664 7 6 0.000041827 0.000027098 0.000048607 8 6 0.000090549 -0.000089868 0.000016397 9 6 -0.000020618 0.000001423 0.000002120 10 8 -0.000010306 -0.000012534 -0.000005885 11 6 -0.000006071 0.000003182 -0.000013902 12 8 -0.000008797 0.000009194 0.000001858 13 1 0.000008801 0.000047746 0.000009292 14 1 -0.000005486 -0.000001791 0.000032385 15 8 0.000008704 0.000010216 0.000000769 16 1 0.000009597 -0.000007940 -0.000010135 17 1 -0.000017730 0.000018668 -0.000026623 18 1 -0.000007164 -0.000008570 -0.000007339 19 1 0.000006595 -0.000007715 -0.000002832 20 1 0.000008206 -0.000000540 0.000000543 21 1 0.000006554 -0.000005075 -0.000010055 22 1 -0.000016241 -0.000000590 0.000000559 23 1 -0.000033308 0.000015788 -0.000006915 ------------------------------------------------------------------- Cartesian Forces: Max 0.019693315 RMS 0.006365527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007832967 RMS 0.001209604 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 --- -0.03080 0.00038 0.00084 0.00236 0.00292 Eigenvalues --- 0.00483 0.00532 0.00767 0.00774 0.00822 Eigenvalues --- 0.00917 0.01246 0.01282 0.01368 0.01381 Eigenvalues --- 0.01589 0.01703 0.01826 0.01952 0.02016 Eigenvalues --- 0.02153 0.02315 0.02380 0.02395 0.02597 Eigenvalues --- 0.03196 0.03348 0.03424 0.03479 0.04850 Eigenvalues --- 0.04940 0.05133 0.05474 0.06053 0.08952 Eigenvalues --- 0.09315 0.10388 0.12431 0.13547 0.19007 Eigenvalues --- 0.21832 0.24682 0.25711 0.25880 0.27498 Eigenvalues --- 0.28245 0.31507 0.31640 0.31712 0.32536 Eigenvalues --- 0.33433 0.33918 0.34500 0.35317 0.35631 Eigenvalues --- 0.37515 0.37899 0.39124 0.40009 0.54403 Eigenvalues --- 0.64725 1.17437 1.18047 Eigenvectors required to have negative eigenvalues: R12 R2 R20 R24 R4 1 -0.34967 -0.34963 -0.21189 -0.21187 -0.17811 R14 R21 R17 R7 R10 1 -0.17802 -0.15869 -0.15860 -0.13452 -0.13446 RFO step: Lambda0=8.663516057D-03 Lambda=-3.03472541D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.913 Iteration 1 RMS(Cart)= 0.02258728 RMS(Int)= 0.00100442 Iteration 2 RMS(Cart)= 0.00071417 RMS(Int)= 0.00063145 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00063145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68587 0.00076 0.00000 -0.04064 -0.04055 2.64531 R2 3.96842 -0.00783 0.00000 0.09729 0.09660 4.06502 R3 2.82160 0.00117 0.00000 -0.00486 -0.00434 2.81726 R4 4.60321 -0.00464 0.00000 -0.03546 -0.03568 4.56753 R5 2.08264 0.00158 0.00000 0.00085 0.00120 2.08384 R6 2.59534 -0.00096 0.00000 0.02930 0.02991 2.62525 R7 5.14126 -0.00435 0.00000 -0.01268 -0.01207 5.12918 R8 2.07853 -0.00001 0.00000 0.00141 0.00141 2.07994 R9 2.68589 0.00075 0.00000 -0.04067 -0.04057 2.64532 R10 5.14083 -0.00435 0.00000 -0.01265 -0.01205 5.12878 R11 2.07848 0.00000 0.00000 0.00145 0.00145 2.07993 R12 3.96843 -0.00783 0.00000 0.09723 0.09653 4.06496 R13 2.82170 0.00115 0.00000 -0.00496 -0.00443 2.81727 R14 4.60186 -0.00463 0.00000 -0.03488 -0.03511 4.56675 R15 2.08258 0.00160 0.00000 0.00090 0.00125 2.08383 R16 2.71931 0.00145 0.00000 -0.04458 -0.04497 2.67434 R17 5.13512 -0.00422 0.00000 0.01441 0.01444 5.14956 R18 2.81154 -0.00011 0.00000 -0.00024 -0.00008 2.81146 R19 2.06905 0.00170 0.00000 -0.00337 -0.00263 2.06642 R20 4.76447 -0.00436 0.00000 0.05537 0.05466 4.81914 R21 5.13643 -0.00423 0.00000 0.01393 0.01396 5.15039 R22 2.81160 -0.00013 0.00000 -0.00028 -0.00012 2.81148 R23 2.06907 0.00168 0.00000 -0.00339 -0.00265 2.06642 R24 4.76420 -0.00436 0.00000 0.05545 0.05475 4.81895 R25 2.87997 -0.00079 0.00000 -0.00111 -0.00077 2.87920 R26 2.12087 0.00003 0.00000 -0.00016 -0.00016 2.12071 R27 2.12630 0.00001 0.00000 0.00178 0.00178 2.12808 R28 2.12092 0.00001 0.00000 -0.00022 -0.00022 2.12071 R29 2.12629 0.00002 0.00000 0.00180 0.00180 2.12809 R30 2.66030 0.00029 0.00000 0.00248 0.00202 2.66232 R31 2.30760 0.00001 0.00000 -0.00045 -0.00045 2.30715 R32 2.66033 0.00028 0.00000 0.00244 0.00198 2.66232 R33 2.30761 -0.00001 0.00000 -0.00046 -0.00046 2.30715 A1 2.06002 -0.00018 0.00000 0.02919 0.02779 2.08781 A2 2.19807 0.00180 0.00000 -0.02937 -0.02990 2.16817 A3 2.07918 -0.00033 0.00000 0.01290 0.01196 2.09114 A4 1.48018 0.00015 0.00000 -0.02699 -0.02618 1.45400 A5 2.03308 -0.00083 0.00000 -0.00122 -0.00282 2.03026 A6 1.45491 0.00041 0.00000 -0.02796 -0.02759 1.42733 A7 2.05544 -0.00046 0.00000 0.00648 0.00605 2.06149 A8 2.09490 0.00059 0.00000 0.00918 0.01088 2.10578 A9 1.58287 0.00024 0.00000 -0.00720 -0.00731 1.57556 A10 2.12550 -0.00021 0.00000 -0.01944 -0.02119 2.10431 A11 2.12925 0.00053 0.00000 -0.04329 -0.04425 2.08500 A12 2.05530 -0.00045 0.00000 0.00659 0.00615 2.06145 A13 1.58284 0.00025 0.00000 -0.00711 -0.00723 1.57561 A14 2.12556 -0.00021 0.00000 -0.01948 -0.02122 2.10434 A15 2.09497 0.00059 0.00000 0.00912 0.01082 2.10579 A16 2.12903 0.00052 0.00000 -0.04326 -0.04422 2.08481 A17 2.05975 -0.00017 0.00000 0.02934 0.02793 2.08769 A18 2.19799 0.00180 0.00000 -0.02941 -0.02993 2.16806 A19 2.07932 -0.00033 0.00000 0.01283 0.01189 2.09121 A20 1.48119 0.00015 0.00000 -0.02738 -0.02658 1.45460 A21 2.03311 -0.00084 0.00000 -0.00126 -0.00285 2.03026 A22 1.45421 0.00041 0.00000 -0.02762 -0.02724 1.42698 A23 1.87515 0.00011 0.00000 0.00114 0.00098 1.87612 A24 1.78651 -0.00025 0.00000 -0.03626 -0.03632 1.75018 A25 1.55856 -0.00024 0.00000 0.00720 0.00732 1.56589 A26 0.95488 0.00117 0.00000 0.00040 -0.00016 0.95473 A27 1.46554 -0.00064 0.00000 -0.03656 -0.03636 1.42918 A28 2.18169 0.00143 0.00000 -0.07286 -0.07227 2.10942 A29 0.85535 0.00116 0.00000 -0.00735 -0.00761 0.84774 A30 1.58667 -0.00021 0.00000 0.00408 0.00414 1.59082 A31 1.85784 -0.00006 0.00000 0.00797 0.00779 1.86563 A32 2.15365 -0.00048 0.00000 0.03831 0.03688 2.19053 A33 2.32125 0.00083 0.00000 -0.00266 -0.00272 2.31854 A34 2.36071 0.00050 0.00000 -0.03684 -0.03709 2.32363 A35 1.38860 0.00027 0.00000 -0.05548 -0.05437 1.33423 A36 0.87063 0.00109 0.00000 -0.00707 -0.00727 0.86336 A37 2.08260 0.00005 0.00000 0.02120 0.01663 2.09923 A38 1.59708 -0.00040 0.00000 -0.02650 -0.02651 1.57057 A39 1.38350 0.00033 0.00000 -0.06795 -0.06704 1.31646 A40 1.55891 -0.00025 0.00000 0.00711 0.00722 1.56614 A41 0.95474 0.00117 0.00000 0.00048 -0.00009 0.95465 A42 1.46547 -0.00064 0.00000 -0.03650 -0.03631 1.42916 A43 2.18095 0.00144 0.00000 -0.07248 -0.07189 2.10906 A44 0.85545 0.00116 0.00000 -0.00738 -0.00763 0.84781 A45 1.87512 0.00011 0.00000 0.00118 0.00102 1.87614 A46 1.78688 -0.00025 0.00000 -0.03637 -0.03643 1.75045 A47 1.58620 -0.00020 0.00000 0.00430 0.00436 1.59056 A48 1.85783 -0.00006 0.00000 0.00797 0.00779 1.86562 A49 2.15417 -0.00049 0.00000 0.03789 0.03647 2.19064 A50 2.32127 0.00083 0.00000 -0.00263 -0.00269 2.31858 A51 2.36083 0.00049 0.00000 -0.03685 -0.03710 2.32373 A52 1.38871 0.00027 0.00000 -0.05551 -0.05442 1.33429 A53 0.87053 0.00108 0.00000 -0.00703 -0.00724 0.86329 A54 2.08241 0.00006 0.00000 0.02135 0.01681 2.09922 A55 1.59777 -0.00040 0.00000 -0.02672 -0.02674 1.57103 A56 1.38231 0.00034 0.00000 -0.06736 -0.06646 1.31585 A57 1.97460 -0.00049 0.00000 0.00534 0.00486 1.97946 A58 1.91513 -0.00034 0.00000 0.00495 0.00521 1.92034 A59 1.88485 0.00085 0.00000 -0.00739 -0.00723 1.87762 A60 1.55539 0.00020 0.00000 -0.00425 -0.00431 1.55107 A61 1.37535 0.00056 0.00000 -0.01505 -0.01480 1.36055 A62 2.73731 -0.00065 0.00000 0.01992 0.01979 2.75710 A63 1.91756 0.00007 0.00000 0.00314 0.00312 1.92068 A64 1.90645 0.00028 0.00000 -0.00504 -0.00526 1.90119 A65 1.86154 -0.00035 0.00000 -0.00166 -0.00140 1.86014 A66 1.97474 -0.00049 0.00000 0.00524 0.00474 1.97948 A67 1.91517 -0.00033 0.00000 0.00495 0.00522 1.92039 A68 1.88451 0.00085 0.00000 -0.00717 -0.00700 1.87750 A69 1.55492 0.00021 0.00000 -0.00413 -0.00419 1.55074 A70 1.37639 0.00056 0.00000 -0.01540 -0.01514 1.36125 A71 2.73693 -0.00064 0.00000 0.02021 0.02007 2.75701 A72 1.91754 0.00007 0.00000 0.00317 0.00315 1.92069 A73 1.90662 0.00027 0.00000 -0.00525 -0.00548 1.90114 A74 1.86155 -0.00035 0.00000 -0.00159 -0.00132 1.86023 A75 1.90984 -0.00013 0.00000 -0.00608 -0.00573 1.90411 A76 2.34876 0.00007 0.00000 0.00346 0.00329 2.35205 A77 2.02458 0.00006 0.00000 0.00262 0.00244 2.02702 A78 1.88931 0.00037 0.00000 -0.00368 -0.00404 1.88527 A79 1.90982 -0.00012 0.00000 -0.00605 -0.00571 1.90411 A80 2.34880 0.00006 0.00000 0.00342 0.00325 2.35204 A81 2.02456 0.00006 0.00000 0.00263 0.00246 2.02702 D1 0.67077 0.00188 0.00000 -0.06430 -0.06496 0.60581 D2 -2.59842 0.00115 0.00000 -0.09845 -0.09953 -2.69795 D3 -1.16236 0.00048 0.00000 -0.02953 -0.02924 -1.19160 D4 1.85163 -0.00026 0.00000 -0.06368 -0.06381 1.78783 D5 -2.97601 -0.00118 0.00000 0.02165 0.02193 -2.95408 D6 0.03798 -0.00192 0.00000 -0.01250 -0.01263 0.02535 D7 -0.64070 -0.00180 0.00000 0.06119 0.06187 -0.57883 D8 -2.78891 -0.00129 0.00000 0.04966 0.05039 -2.73852 D9 1.47157 -0.00117 0.00000 0.05310 0.05331 1.52488 D10 1.59795 0.00035 0.00000 0.01925 0.01861 1.61655 D11 -0.55026 0.00086 0.00000 0.00773 0.00712 -0.54314 D12 -2.57296 0.00098 0.00000 0.01117 0.01004 -2.56292 D13 2.99284 0.00105 0.00000 -0.02627 -0.02595 2.96690 D14 0.84464 0.00155 0.00000 -0.03780 -0.03743 0.80721 D15 -1.17807 0.00168 0.00000 -0.03436 -0.03451 -1.21258 D16 -0.00007 0.00000 0.00000 -0.00002 -0.00002 -0.00009 D17 0.75831 -0.00145 0.00000 0.03900 0.03912 0.79744 D18 3.01150 -0.00069 0.00000 -0.03249 -0.03201 2.97949 D19 -0.75821 0.00145 0.00000 -0.03908 -0.03921 -0.79742 D20 0.00016 0.00000 0.00000 -0.00006 -0.00006 0.00010 D21 2.25335 0.00076 0.00000 -0.07154 -0.07120 2.18215 D22 -3.01168 0.00069 0.00000 0.03250 0.03203 -2.97966 D23 -2.25330 -0.00076 0.00000 0.07152 0.07118 -2.18213 D24 -0.00012 0.00000 0.00000 0.00004 0.00004 -0.00008 D25 -0.00031 0.00000 0.00000 0.00011 0.00011 -0.00020 D26 1.59860 -0.00012 0.00000 0.00000 0.00001 1.59861 D27 -1.86116 0.00001 0.00000 -0.00871 -0.00847 -1.86963 D28 2.29588 -0.00002 0.00000 0.01491 0.01392 2.30980 D29 2.72406 0.00022 0.00000 -0.00725 -0.00715 2.71691 D30 2.25028 0.00020 0.00000 -0.05334 -0.05259 2.19769 D31 -2.43399 0.00008 0.00000 -0.05345 -0.05270 -2.48669 D32 0.38942 0.00020 0.00000 -0.06216 -0.06117 0.32825 D33 -1.73672 0.00018 0.00000 -0.03854 -0.03878 -1.77550 D34 -1.30854 0.00042 0.00000 -0.06070 -0.05985 -1.36839 D35 -0.67098 -0.00189 0.00000 0.06439 0.06506 -0.60592 D36 1.16330 -0.00048 0.00000 0.02915 0.02886 1.19216 D37 2.97601 0.00118 0.00000 -0.02160 -0.02188 2.95413 D38 2.59827 -0.00115 0.00000 0.09848 0.09956 2.69783 D39 -1.85064 0.00026 0.00000 0.06324 0.06337 -1.78727 D40 -0.03793 0.00192 0.00000 0.01249 0.01262 -0.02531 D41 -0.00031 0.00000 0.00000 0.00011 0.00011 -0.00020 D42 -1.59840 0.00011 0.00000 -0.00010 -0.00011 -1.59851 D43 1.86049 -0.00001 0.00000 0.00893 0.00870 1.86919 D44 -2.29707 0.00003 0.00000 -0.01423 -0.01326 -2.31033 D45 -2.72376 -0.00022 0.00000 0.00714 0.00703 -2.71673 D46 -2.25084 -0.00020 0.00000 0.05350 0.05276 -2.19808 D47 2.43426 -0.00009 0.00000 0.05329 0.05253 2.48679 D48 -0.39003 -0.00020 0.00000 0.06231 0.06134 -0.32869 D49 1.73559 -0.00017 0.00000 0.03916 0.03939 1.77498 D50 1.30890 -0.00042 0.00000 0.06053 0.05968 1.36857 D51 0.64188 0.00179 0.00000 -0.06162 -0.06230 0.57958 D52 2.79019 0.00129 0.00000 -0.05012 -0.05085 2.73934 D53 -1.47045 0.00117 0.00000 -0.05335 -0.05355 -1.52400 D54 -1.59720 -0.00036 0.00000 -0.01946 -0.01881 -1.61601 D55 0.55111 -0.00086 0.00000 -0.00796 -0.00737 0.54375 D56 2.57365 -0.00098 0.00000 -0.01120 -0.01006 2.56359 D57 -2.99183 -0.00105 0.00000 0.02587 0.02555 -2.96628 D58 -0.84351 -0.00156 0.00000 0.03736 0.03699 -0.80652 D59 1.17903 -0.00167 0.00000 0.03413 0.03430 1.21332 D60 -0.44600 -0.00048 0.00000 0.00060 0.00103 -0.44497 D61 0.00053 0.00000 0.00000 -0.00018 -0.00018 0.00035 D62 0.50838 0.00069 0.00000 0.00116 0.00105 0.50942 D63 -1.90342 0.00026 0.00000 0.03694 0.03716 -1.86626 D64 1.87085 0.00094 0.00000 -0.06751 -0.06798 1.80286 D65 -0.01354 0.00012 0.00000 0.00381 0.00393 -0.00962 D66 0.00016 0.00000 0.00000 -0.00005 -0.00006 0.00010 D67 0.44669 0.00048 0.00000 -0.00084 -0.00127 0.44542 D68 0.95454 0.00117 0.00000 0.00051 -0.00004 0.95449 D69 -1.45726 0.00074 0.00000 0.03628 0.03607 -1.42119 D70 2.31701 0.00141 0.00000 -0.06817 -0.06907 2.24794 D71 0.43262 0.00059 0.00000 0.00316 0.00284 0.43546 D72 -0.95435 -0.00117 0.00000 -0.00055 -0.00001 -0.95436 D73 -0.50781 -0.00069 0.00000 -0.00134 -0.00122 -0.50904 D74 0.00003 0.00000 0.00000 0.00001 0.00000 0.00004 D75 -2.41177 -0.00043 0.00000 0.03578 0.03612 -2.37565 D76 1.36250 0.00024 0.00000 -0.06867 -0.06902 1.29348 D77 -0.52189 -0.00058 0.00000 0.00266 0.00289 -0.51900 D78 1.45755 -0.00074 0.00000 -0.03642 -0.03621 1.42134 D79 1.90408 -0.00026 0.00000 -0.03721 -0.03742 1.86666 D80 2.41193 0.00043 0.00000 -0.03586 -0.03620 2.37573 D81 0.00013 0.00000 0.00000 -0.00008 -0.00009 0.00005 D82 -2.50879 0.00067 0.00000 -0.10454 -0.10523 -2.61401 D83 1.89001 -0.00015 0.00000 -0.03321 -0.03332 1.85669 D84 -2.31707 -0.00141 0.00000 0.06822 0.06913 -2.24794 D85 -1.87054 -0.00093 0.00000 0.06744 0.06792 -1.80262 D86 -1.36269 -0.00024 0.00000 0.06879 0.06915 -1.29354 D87 2.50870 -0.00067 0.00000 0.10456 0.10526 2.61395 D88 -0.00022 0.00000 0.00000 0.00011 0.00012 -0.00010 D89 -1.88461 -0.00082 0.00000 0.07144 0.07203 -1.81258 D90 -0.43131 -0.00059 0.00000 -0.00362 -0.00330 -0.43462 D91 0.01522 -0.00012 0.00000 -0.00441 -0.00452 0.01071 D92 0.52307 0.00057 0.00000 -0.00306 -0.00329 0.51978 D93 -1.88873 0.00015 0.00000 0.03272 0.03282 -1.85591 D94 1.88554 0.00082 0.00000 -0.07174 -0.07232 1.81322 D95 0.00115 0.00000 0.00000 -0.00041 -0.00041 0.00074 D96 -1.54462 0.00011 0.00000 -0.00596 -0.00604 -1.55067 D97 2.81068 0.00014 0.00000 -0.01146 -0.01164 2.79904 D98 0.95589 0.00002 0.00000 0.01914 0.01925 0.97514 D99 -0.00006 0.00000 0.00000 -0.00001 -0.00001 -0.00007 D100 -1.92794 0.00003 0.00000 -0.00551 -0.00561 -1.93355 D101 2.50046 -0.00009 0.00000 0.02509 0.02528 2.52574 D102 -2.00241 0.00009 0.00000 0.00123 0.00138 -2.00103 D103 2.35289 0.00011 0.00000 -0.00426 -0.00422 2.34867 D104 0.49811 -0.00001 0.00000 0.02634 0.02667 0.52478 D105 2.16129 -0.00048 0.00000 0.04408 0.04391 2.20520 D106 0.23341 -0.00045 0.00000 0.03858 0.03831 0.27172 D107 -1.62138 -0.00057 0.00000 0.06918 0.06920 -1.55217 D108 -2.64359 -0.00038 0.00000 0.00168 0.00160 -2.64198 D109 1.71172 -0.00035 0.00000 -0.00382 -0.00400 1.70772 D110 -0.14307 -0.00047 0.00000 0.02678 0.02689 -0.11617 D111 1.95615 -0.00010 0.00000 -0.00612 -0.00625 1.94989 D112 -1.18376 -0.00015 0.00000 -0.01065 -0.01074 -1.19450 D113 1.51740 -0.00054 0.00000 0.00030 0.00030 1.51770 D114 -1.62250 -0.00059 0.00000 -0.00423 -0.00419 -1.62669 D115 -0.00937 -0.00010 0.00000 0.00466 0.00477 -0.00460 D116 3.13391 -0.00015 0.00000 0.00013 0.00029 3.13419 D117 1.88863 -0.00017 0.00000 -0.00377 -0.00388 1.88474 D118 -1.25128 -0.00022 0.00000 -0.00830 -0.00837 -1.25965 D119 -2.54871 0.00077 0.00000 -0.10256 -0.10294 -2.65164 D120 0.59457 0.00072 0.00000 -0.10708 -0.10742 0.48715 D121 2.36389 0.00061 0.00000 -0.00750 -0.00738 2.35652 D122 -0.77601 0.00056 0.00000 -0.01203 -0.01186 -0.78787 D123 1.54527 -0.00012 0.00000 0.00567 0.00575 1.55102 D124 -2.81005 -0.00014 0.00000 0.01120 0.01139 -2.79866 D125 -0.95296 -0.00002 0.00000 -0.01974 -0.01986 -0.97282 D126 -0.00006 0.00000 0.00000 -0.00001 -0.00001 -0.00007 D127 1.92781 -0.00003 0.00000 0.00552 0.00562 1.93344 D128 -2.49828 0.00009 0.00000 -0.02543 -0.02563 -2.52391 D129 2.00180 -0.00008 0.00000 -0.00099 -0.00114 2.00066 D130 -2.35351 -0.00011 0.00000 0.00454 0.00449 -2.34902 D131 -0.49642 0.00001 0.00000 -0.02641 -0.02675 -0.52318 D132 -2.16202 0.00049 0.00000 -0.04367 -0.04349 -2.20551 D133 -0.23415 0.00046 0.00000 -0.03814 -0.03786 -0.27201 D134 1.62294 0.00058 0.00000 -0.06909 -0.06911 1.55383 D135 2.64449 0.00038 0.00000 -0.00206 -0.00198 2.64251 D136 -1.71083 0.00035 0.00000 0.00347 0.00365 -1.70717 D137 0.14626 0.00047 0.00000 -0.02748 -0.02759 0.11867 D138 -1.51797 0.00054 0.00000 -0.00008 -0.00007 -1.51803 D139 1.62229 0.00059 0.00000 0.00422 0.00418 1.62647 D140 -1.95649 0.00011 0.00000 0.00627 0.00640 -1.95010 D141 1.18376 0.00016 0.00000 0.01056 0.01065 1.19441 D142 0.00915 0.00010 0.00000 -0.00452 -0.00463 0.00452 D143 -3.13378 0.00015 0.00000 -0.00022 -0.00038 -3.13416 D144 -1.88817 0.00017 0.00000 0.00356 0.00368 -1.88449 D145 1.25209 0.00022 0.00000 0.00786 0.00793 1.26002 D146 2.54912 -0.00077 0.00000 0.10222 0.10263 2.65175 D147 -0.59381 -0.00073 0.00000 0.10652 0.10688 -0.48693 D148 -2.36444 -0.00061 0.00000 0.00773 0.00760 -2.35684 D149 0.77581 -0.00056 0.00000 0.01202 0.01185 0.78766 D150 -0.00077 0.00001 0.00000 0.00027 0.00027 -0.00050 D151 -0.78975 0.00140 0.00000 -0.03049 -0.03039 -0.82014 D152 -2.14777 0.00073 0.00000 -0.01222 -0.01232 -2.16009 D153 2.09900 0.00096 0.00000 -0.00907 -0.00935 2.08966 D154 0.78901 -0.00139 0.00000 0.03077 0.03067 0.81967 D155 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D156 -1.35799 -0.00067 0.00000 0.01828 0.01808 -1.33992 D157 2.88878 -0.00044 0.00000 0.02143 0.02105 2.90983 D158 2.14609 -0.00073 0.00000 0.01282 0.01292 2.15901 D159 1.35711 0.00067 0.00000 -0.01795 -0.01775 1.33937 D160 -0.00091 0.00000 0.00000 0.00033 0.00032 -0.00058 D161 -2.03732 0.00022 0.00000 0.00347 0.00330 -2.03402 D162 -2.10078 -0.00095 0.00000 0.00969 0.00995 -2.09083 D163 -2.88976 0.00045 0.00000 -0.02108 -0.02071 -2.91047 D164 2.03541 -0.00022 0.00000 -0.00281 -0.00264 2.03277 D165 -0.00101 0.00000 0.00000 0.00034 0.00033 -0.00067 D166 0.01520 0.00017 0.00000 -0.00761 -0.00776 0.00744 D167 -3.12773 0.00021 0.00000 -0.00402 -0.00421 -3.13194 D168 -0.01512 -0.00017 0.00000 0.00755 0.00770 -0.00741 D169 3.12754 -0.00021 0.00000 0.00415 0.00434 3.13188 Item Value Threshold Converged? Maximum Force 0.007833 0.000450 NO RMS Force 0.001210 0.000300 NO Maximum Displacement 0.167902 0.001800 NO RMS Displacement 0.022566 0.001200 NO Predicted change in Energy= 3.349704D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.309797 1.354185 0.277494 2 6 0 -0.884533 0.694048 1.436338 3 6 0 -0.884730 -0.695174 1.435838 4 6 0 -1.310297 -1.354311 0.276530 5 6 0 0.285328 0.707684 -1.012819 6 6 0 0.285286 -0.707516 -1.013016 7 6 0 -2.399543 0.762249 -0.549934 8 6 0 -2.400053 -0.761358 -0.550167 9 6 0 1.464128 1.139848 -0.214635 10 8 0 2.146203 -0.000141 0.254439 11 6 0 1.464033 -1.139964 -0.214890 12 8 0 1.940198 -2.219277 0.099630 13 1 0 -0.100318 -1.342615 -1.815330 14 1 0 -0.100182 1.342935 -1.815055 15 8 0 1.940351 2.219048 0.100186 16 1 0 -1.156187 2.441641 0.178329 17 1 0 -2.335417 1.147079 -1.602171 18 1 0 -2.336800 -1.145918 -1.602550 19 1 0 -1.157094 -2.441739 0.176483 20 1 0 -0.419016 -1.255318 2.260937 21 1 0 -0.418716 1.253438 2.261894 22 1 0 -3.379807 1.127846 -0.133283 23 1 0 -3.380300 -1.126379 -0.132961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399840 0.000000 3 C 2.392135 1.389221 0.000000 4 C 2.708496 2.392113 1.399844 0.000000 5 C 2.151115 2.714246 3.054990 2.908653 0.000000 6 C 2.908662 3.054864 2.714033 2.151082 1.415200 7 C 1.490830 2.499038 2.891718 2.519787 2.725028 8 C 2.519762 2.891576 2.498960 1.490836 3.095707 9 C 2.825383 2.905280 3.407125 3.762912 1.487761 10 O 3.711963 3.326280 3.326459 3.712365 2.360045 11 C 3.762626 3.406746 2.905070 2.825658 2.332346 12 O 4.833605 4.272394 3.476861 3.368260 3.541643 13 H 3.621530 3.916163 3.406549 2.416622 2.235279 14 H 2.417035 3.407025 3.916339 3.621359 1.093502 15 O 3.367921 3.477197 4.272907 4.833912 2.502419 16 H 1.102719 2.170361 3.390372 3.800348 2.550177 17 H 2.151263 3.397476 3.837693 3.292012 2.721895 18 H 3.292388 3.837890 3.397570 2.151297 3.264840 19 H 3.800336 3.390381 2.170402 1.102715 3.662497 20 H 3.396622 2.167186 1.100654 2.177625 3.881617 21 H 2.177618 1.100657 2.167170 3.396608 3.393710 22 H 2.122477 2.979645 3.465682 3.257595 3.792537 23 H 3.257093 3.464897 2.979084 2.122393 4.192227 6 7 8 9 10 6 C 0.000000 7 C 3.095636 0.000000 8 C 2.725468 1.523607 0.000000 9 C 2.332346 3.896532 4.319614 0.000000 10 O 2.360049 4.678896 4.679240 1.408841 0.000000 11 C 1.487770 4.319479 3.897040 2.279812 1.408836 12 O 2.502426 5.305167 4.624451 3.407218 2.234047 13 H 1.093503 3.364241 2.688360 3.342505 3.336620 14 H 2.235219 2.687897 3.364134 2.247143 3.336601 15 O 3.541643 4.623809 5.305176 1.220890 2.234048 16 H 3.662558 2.212839 3.512422 2.952140 4.107782 17 H 3.264156 1.122234 2.180142 4.044979 4.984780 18 H 2.723065 2.180147 1.122229 4.647375 4.985833 19 H 2.550077 3.512393 2.212837 4.455507 4.108436 20 H 3.393360 3.986736 3.474307 3.925749 3.490251 21 H 3.881494 3.474381 3.986576 3.113068 3.490006 22 H 4.192301 1.126133 2.168594 4.844632 5.653271 23 H 3.792949 2.168563 1.126137 5.348919 5.653382 11 12 13 14 15 11 C 0.000000 12 O 1.220891 0.000000 13 H 2.247147 2.932459 0.000000 14 H 3.342467 4.529739 2.685551 0.000000 15 O 3.407214 4.438325 4.529787 2.932490 0.000000 16 H 4.455117 5.596244 4.405692 2.509159 3.105512 17 H 4.646605 5.701699 3.352564 2.253876 4.725393 18 H 4.046230 4.726757 2.255176 3.352911 5.702310 19 H 2.952643 3.106222 2.508419 4.405343 5.596688 20 H 3.112701 3.341610 4.089638 4.844201 4.722995 21 H 3.925249 4.722247 4.844030 4.090353 3.342242 22 H 5.349057 6.289669 4.437061 3.691959 5.435928 23 H 4.845046 5.436564 3.692615 4.436905 6.289322 16 17 18 19 20 16 H 0.000000 17 H 2.497330 0.000000 18 H 4.175639 2.292998 0.000000 19 H 4.883380 4.175125 2.497162 0.000000 20 H 4.306760 4.936366 4.314672 2.509442 0.000000 21 H 2.509369 4.314633 4.936587 4.306794 2.508756 22 H 2.601470 1.802430 2.901140 4.216437 4.491998 23 H 4.215963 2.901546 1.802489 2.601648 3.810063 21 22 23 21 H 0.000000 22 H 3.810605 0.000000 23 H 4.491085 2.254225 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 1.298080 -1.354205 0.290102 2 6 0 0.855474 -0.694189 1.442503 3 6 0 0.855629 0.695032 1.442132 4 6 0 1.298496 1.354290 0.289392 5 6 0 -0.277554 -0.707641 -1.023910 6 6 0 -0.277560 0.707559 -1.023978 7 6 0 2.400082 -0.762157 -0.520850 8 6 0 2.400540 0.761450 -0.520937 9 6 0 -1.468166 -1.139920 -0.243520 10 8 0 -2.157235 0.000003 0.215384 11 6 0 -1.468150 1.139892 -0.243567 12 8 0 -1.949014 2.219161 0.063881 13 1 0 0.120001 1.342744 -1.820366 14 1 0 0.119957 -1.342806 -1.820338 15 8 0 -1.949016 -2.219164 0.064031 16 1 0 1.146012 -2.441658 0.188547 17 1 0 2.351744 -1.146892 -1.573965 18 1 0 2.353051 1.146105 -1.574114 19 1 0 1.146771 2.441722 0.187159 20 1 0 0.377583 1.255085 2.260211 21 1 0 0.377358 -1.253671 2.260935 22 1 0 3.374005 -1.127758 -0.089589 23 1 0 3.374412 1.126467 -0.089055 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2567308 0.8570796 0.6511683 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 468.4930310495 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=895364. SCF Done: E(RAM1) = -0.515737565061E-01 A.U. after 18 cycles Convg = 0.7768D-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 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=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.58D-01 Max=4.09D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.12D-02 Max=2.87D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.64D-03 Max=8.13D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.90D-03 Max=3.04D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.74D-04 Max=4.99D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.23D-05 Max=5.67D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.13D-05 Max=1.37D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.42D-06 Max=2.52D-05 LinEq1: Iter= 8 NonCon= 53 RMS=3.89D-07 Max=2.81D-06 LinEq1: Iter= 9 NonCon= 15 RMS=6.62D-08 Max=8.30D-07 LinEq1: Iter= 10 NonCon= 1 RMS=1.08D-08 Max=1.03D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.35D-09 Max=7.14D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.42 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.004863133 -0.001266014 -0.003575320 2 6 -0.000259375 0.002661316 -0.000556361 3 6 -0.000259862 -0.002659991 -0.000561993 4 6 0.004863190 0.001271451 -0.003563062 5 6 -0.004698921 0.001546992 0.003065495 6 6 -0.004724020 -0.001557961 0.003064739 7 6 -0.000053043 -0.000300442 0.000425702 8 6 -0.000043443 0.000299812 0.000427192 9 6 0.000504167 0.000370000 0.000638531 10 8 0.000085841 -0.000001131 0.000090096 11 6 0.000505862 -0.000371054 0.000632339 12 8 0.000003713 0.000165281 -0.000221989 13 1 -0.000276676 0.000038316 0.000346106 14 1 -0.000283157 -0.000028967 0.000357341 15 8 0.000006575 -0.000163416 -0.000223678 16 1 -0.000126921 -0.000274937 0.000156433 17 1 -0.000020463 -0.000082209 -0.000002330 18 1 -0.000015289 0.000083525 0.000000366 19 1 -0.000126792 0.000272880 0.000162016 20 1 -0.000065591 -0.000251964 -0.000163763 21 1 -0.000065480 0.000252969 -0.000165499 22 1 0.000094663 0.000229328 -0.000161712 23 1 0.000091890 -0.000233782 -0.000170648 ------------------------------------------------------------------- Cartesian Forces: Max 0.004863190 RMS 0.001533477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002143301 RMS 0.000318221 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. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 Eigenvalues --- -0.03410 0.00036 0.00155 0.00271 0.00442 Eigenvalues --- 0.00476 0.00552 0.00736 0.00777 0.00830 Eigenvalues --- 0.00922 0.01173 0.01218 0.01323 0.01366 Eigenvalues --- 0.01594 0.01625 0.01722 0.01942 0.01983 Eigenvalues --- 0.02128 0.02238 0.02396 0.02406 0.02572 Eigenvalues --- 0.03185 0.03314 0.03360 0.03452 0.04928 Eigenvalues --- 0.05037 0.05099 0.05507 0.06022 0.09073 Eigenvalues --- 0.09357 0.10406 0.13025 0.13293 0.19150 Eigenvalues --- 0.22150 0.24831 0.25978 0.26563 0.28388 Eigenvalues --- 0.28740 0.31558 0.31602 0.31841 0.32300 Eigenvalues --- 0.34040 0.34277 0.34594 0.35162 0.35761 Eigenvalues --- 0.37795 0.38502 0.39326 0.41272 0.53573 Eigenvalues --- 0.64836 1.17369 1.17995 Eigenvectors required to have negative eigenvalues: R12 R2 R24 R20 R4 1 -0.34559 -0.34555 -0.21568 -0.21567 -0.17038 R14 R21 R17 R7 R10 1 -0.17034 -0.15582 -0.15575 -0.12758 -0.12755 RFO step: Lambda0=4.194679159D-04 Lambda=-2.85961591D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00649618 RMS(Int)= 0.00008606 Iteration 2 RMS(Cart)= 0.00005852 RMS(Int)= 0.00005347 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005347 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64531 -0.00040 0.00000 -0.01272 -0.01272 2.63259 R2 4.06502 -0.00167 0.00000 0.02015 0.02010 4.08512 R3 2.81726 0.00028 0.00000 -0.00057 -0.00053 2.81673 R4 4.56753 -0.00121 0.00000 -0.03184 -0.03188 4.53566 R5 2.08384 -0.00001 0.00000 -0.00066 -0.00063 2.08321 R6 2.62525 0.00214 0.00000 0.01463 0.01466 2.63991 R7 5.12918 -0.00128 0.00000 -0.01429 -0.01424 5.11494 R8 2.07994 -0.00002 0.00000 -0.00003 -0.00003 2.07991 R9 2.64532 -0.00041 0.00000 -0.01273 -0.01273 2.63259 R10 5.12878 -0.00128 0.00000 -0.01392 -0.01387 5.11491 R11 2.07993 -0.00002 0.00000 -0.00002 -0.00002 2.07991 R12 4.06496 -0.00167 0.00000 0.02025 0.02019 4.08515 R13 2.81727 0.00028 0.00000 -0.00058 -0.00055 2.81673 R14 4.56675 -0.00120 0.00000 -0.03112 -0.03116 4.53560 R15 2.08383 0.00000 0.00000 -0.00065 -0.00062 2.08321 R16 2.67434 0.00042 0.00000 -0.01257 -0.01261 2.66173 R17 5.14956 -0.00101 0.00000 0.00405 0.00404 5.15360 R18 2.81146 0.00066 0.00000 0.00266 0.00267 2.81413 R19 2.06642 0.00028 0.00000 -0.00114 -0.00105 2.06537 R20 4.81914 -0.00089 0.00000 0.01832 0.01827 4.83741 R21 5.15039 -0.00102 0.00000 0.00337 0.00336 5.15375 R22 2.81148 0.00066 0.00000 0.00264 0.00265 2.81413 R23 2.06642 0.00028 0.00000 -0.00115 -0.00105 2.06537 R24 4.81895 -0.00089 0.00000 0.01851 0.01847 4.83741 R25 2.87920 0.00010 0.00000 -0.00114 -0.00110 2.87810 R26 2.12071 -0.00003 0.00000 0.00032 0.00032 2.12103 R27 2.12808 -0.00007 0.00000 -0.00001 -0.00001 2.12807 R28 2.12071 -0.00003 0.00000 0.00032 0.00032 2.12103 R29 2.12809 -0.00007 0.00000 -0.00002 -0.00002 2.12808 R30 2.66232 0.00026 0.00000 0.00025 0.00022 2.66254 R31 2.30715 -0.00020 0.00000 -0.00059 -0.00059 2.30656 R32 2.66232 0.00026 0.00000 0.00026 0.00023 2.66254 R33 2.30715 -0.00020 0.00000 -0.00059 -0.00059 2.30656 A1 2.08781 -0.00014 0.00000 0.00521 0.00514 2.09294 A2 2.16817 0.00040 0.00000 -0.00833 -0.00842 2.15975 A3 2.09114 -0.00010 0.00000 0.00279 0.00278 2.09393 A4 1.45400 0.00004 0.00000 -0.00557 -0.00549 1.44850 A5 2.03026 -0.00001 0.00000 -0.00111 -0.00119 2.02907 A6 1.42733 0.00020 0.00000 -0.00343 -0.00339 1.42393 A7 2.06149 -0.00021 0.00000 0.00172 0.00169 2.06318 A8 2.10578 0.00002 0.00000 0.00128 0.00141 2.10719 A9 1.57556 -0.00017 0.00000 -0.00261 -0.00263 1.57293 A10 2.10431 0.00016 0.00000 -0.00404 -0.00416 2.10015 A11 2.08500 0.00012 0.00000 -0.01236 -0.01242 2.07258 A12 2.06145 -0.00021 0.00000 0.00175 0.00172 2.06318 A13 1.57561 -0.00017 0.00000 -0.00266 -0.00268 1.57293 A14 2.10434 0.00016 0.00000 -0.00407 -0.00419 2.10015 A15 2.10579 0.00002 0.00000 0.00127 0.00140 2.10719 A16 2.08481 0.00012 0.00000 -0.01220 -0.01226 2.07255 A17 2.08769 -0.00014 0.00000 0.00531 0.00523 2.09292 A18 2.16806 0.00040 0.00000 -0.00824 -0.00833 2.15973 A19 2.09121 -0.00010 0.00000 0.00273 0.00273 2.09394 A20 1.45460 0.00003 0.00000 -0.00611 -0.00605 1.44855 A21 2.03026 -0.00002 0.00000 -0.00109 -0.00118 2.02908 A22 1.42698 0.00020 0.00000 -0.00310 -0.00306 1.42392 A23 1.87612 0.00017 0.00000 0.00144 0.00142 1.87754 A24 1.75018 -0.00008 0.00000 -0.00485 -0.00487 1.74532 A25 1.56589 0.00017 0.00000 0.00275 0.00277 1.56865 A26 0.95473 0.00017 0.00000 0.00009 0.00006 0.95479 A27 1.42918 -0.00014 0.00000 -0.00529 -0.00528 1.42390 A28 2.10942 0.00012 0.00000 -0.02732 -0.02723 2.08219 A29 0.84774 0.00009 0.00000 -0.00184 -0.00186 0.84588 A30 1.59082 -0.00003 0.00000 0.00096 0.00096 1.59178 A31 1.86563 -0.00002 0.00000 0.00185 0.00184 1.86747 A32 2.19053 -0.00015 0.00000 0.01101 0.01081 2.20134 A33 2.31854 0.00024 0.00000 -0.00050 -0.00050 2.31804 A34 2.32363 0.00009 0.00000 -0.00518 -0.00520 2.31843 A35 1.33423 0.00005 0.00000 -0.02178 -0.02166 1.31257 A36 0.86336 0.00023 0.00000 -0.00240 -0.00241 0.86095 A37 2.09923 0.00008 0.00000 0.00421 0.00383 2.10307 A38 1.57057 -0.00006 0.00000 -0.00257 -0.00257 1.56800 A39 1.31646 0.00003 0.00000 -0.02563 -0.02553 1.29092 A40 1.56614 0.00017 0.00000 0.00253 0.00254 1.56868 A41 0.95465 0.00017 0.00000 0.00015 0.00012 0.95477 A42 1.42916 -0.00014 0.00000 -0.00527 -0.00526 1.42390 A43 2.10906 0.00013 0.00000 -0.02699 -0.02691 2.08215 A44 0.84781 0.00009 0.00000 -0.00191 -0.00193 0.84588 A45 1.87614 0.00017 0.00000 0.00144 0.00143 1.87757 A46 1.75045 -0.00008 0.00000 -0.00513 -0.00514 1.74531 A47 1.59056 -0.00003 0.00000 0.00124 0.00124 1.59180 A48 1.86562 -0.00002 0.00000 0.00186 0.00185 1.86747 A49 2.19064 -0.00015 0.00000 0.01090 0.01070 2.20134 A50 2.31858 0.00024 0.00000 -0.00052 -0.00052 2.31806 A51 2.32373 0.00009 0.00000 -0.00531 -0.00533 2.31840 A52 1.33429 0.00005 0.00000 -0.02186 -0.02174 1.31255 A53 0.86329 0.00023 0.00000 -0.00234 -0.00235 0.86094 A54 2.09922 0.00008 0.00000 0.00423 0.00386 2.10308 A55 1.57103 -0.00006 0.00000 -0.00303 -0.00303 1.56799 A56 1.31585 0.00004 0.00000 -0.02507 -0.02497 1.29088 A57 1.97946 0.00009 0.00000 0.00240 0.00236 1.98182 A58 1.92034 -0.00013 0.00000 0.00105 0.00108 1.92142 A59 1.87762 0.00006 0.00000 -0.00226 -0.00225 1.87537 A60 1.55107 0.00003 0.00000 -0.00120 -0.00121 1.54987 A61 1.36055 0.00013 0.00000 -0.00280 -0.00280 1.35775 A62 2.75710 -0.00021 0.00000 0.00232 0.00229 2.75939 A63 1.92068 -0.00010 0.00000 -0.00158 -0.00158 1.91911 A64 1.90119 0.00016 0.00000 0.00233 0.00231 1.90350 A65 1.86014 -0.00007 0.00000 -0.00222 -0.00220 1.85793 A66 1.97948 0.00009 0.00000 0.00237 0.00233 1.98181 A67 1.92039 -0.00013 0.00000 0.00102 0.00104 1.92143 A68 1.87750 0.00006 0.00000 -0.00216 -0.00215 1.87535 A69 1.55074 0.00003 0.00000 -0.00099 -0.00100 1.54974 A70 1.36125 0.00013 0.00000 -0.00333 -0.00333 1.35792 A71 2.75701 -0.00021 0.00000 0.00245 0.00242 2.75942 A72 1.92069 -0.00010 0.00000 -0.00158 -0.00158 1.91911 A73 1.90114 0.00016 0.00000 0.00236 0.00234 1.90348 A74 1.86023 -0.00007 0.00000 -0.00228 -0.00226 1.85797 A75 1.90411 -0.00007 0.00000 -0.00140 -0.00139 1.90273 A76 2.35205 0.00000 0.00000 0.00003 0.00001 2.35206 A77 2.02702 0.00007 0.00000 0.00136 0.00134 2.02836 A78 1.88527 0.00017 0.00000 -0.00092 -0.00094 1.88433 A79 1.90411 -0.00007 0.00000 -0.00140 -0.00139 1.90273 A80 2.35204 0.00000 0.00000 0.00004 0.00002 2.35206 A81 2.02702 0.00007 0.00000 0.00135 0.00133 2.02836 D1 0.60581 0.00045 0.00000 -0.01730 -0.01733 0.58849 D2 -2.69795 0.00024 0.00000 -0.02489 -0.02494 -2.72289 D3 -1.19160 0.00022 0.00000 -0.00756 -0.00755 -1.19915 D4 1.78783 0.00002 0.00000 -0.01515 -0.01517 1.77266 D5 -2.95408 -0.00026 0.00000 0.00098 0.00099 -2.95308 D6 0.02535 -0.00046 0.00000 -0.00661 -0.00662 0.01873 D7 -0.57883 -0.00052 0.00000 0.01603 0.01607 -0.56276 D8 -2.73852 -0.00034 0.00000 0.01555 0.01559 -2.72293 D9 1.52488 -0.00022 0.00000 0.01889 0.01889 1.54377 D10 1.61655 -0.00007 0.00000 0.00415 0.00407 1.62063 D11 -0.54314 0.00011 0.00000 0.00367 0.00359 -0.53954 D12 -2.56292 0.00023 0.00000 0.00701 0.00689 -2.55603 D13 2.96690 0.00018 0.00000 -0.00247 -0.00245 2.96445 D14 0.80721 0.00036 0.00000 -0.00295 -0.00293 0.80428 D15 -1.21258 0.00048 0.00000 0.00039 0.00037 -1.21221 D16 -0.00009 0.00000 0.00000 0.00005 0.00005 -0.00004 D17 0.79744 -0.00031 0.00000 0.01168 0.01170 0.80913 D18 2.97949 -0.00022 0.00000 -0.00702 -0.00700 2.97249 D19 -0.79742 0.00031 0.00000 -0.01174 -0.01176 -0.80918 D20 0.00010 0.00000 0.00000 -0.00011 -0.00011 -0.00001 D21 2.18215 0.00009 0.00000 -0.01881 -0.01880 2.16335 D22 -2.97966 0.00022 0.00000 0.00712 0.00710 -2.97256 D23 -2.18213 -0.00009 0.00000 0.01875 0.01874 -2.16339 D24 -0.00008 0.00000 0.00000 0.00005 0.00005 -0.00003 D25 -0.00020 0.00000 0.00000 0.00021 0.00021 0.00001 D26 1.59861 -0.00016 0.00000 -0.00057 -0.00057 1.59804 D27 -1.86963 0.00004 0.00000 -0.00151 -0.00149 -1.87112 D28 2.30980 0.00001 0.00000 0.00185 0.00181 2.31160 D29 2.71691 0.00002 0.00000 -0.00329 -0.00327 2.71364 D30 2.19769 0.00013 0.00000 -0.01169 -0.01165 2.18604 D31 -2.48669 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0.00008 0.00000 -0.00899 -0.00900 -0.79687 D123 1.55102 0.00023 0.00000 0.00234 0.00235 1.55337 D124 -2.79866 0.00010 0.00000 0.00128 0.00130 -2.79736 D125 -0.97282 0.00014 0.00000 -0.01216 -0.01216 -0.98498 D126 -0.00007 0.00000 0.00000 0.00011 0.00011 0.00005 D127 1.93344 -0.00013 0.00000 -0.00094 -0.00093 1.93250 D128 -2.52391 -0.00009 0.00000 -0.01439 -0.01440 -2.53830 D129 2.00066 -0.00001 0.00000 0.00169 0.00167 2.00233 D130 -2.34902 -0.00014 0.00000 0.00063 0.00062 -2.34840 D131 -0.52318 -0.00010 0.00000 -0.01281 -0.01284 -0.53602 D132 -2.20551 0.00016 0.00000 -0.01422 -0.01424 -2.21975 D133 -0.27201 0.00003 0.00000 -0.01527 -0.01528 -0.28729 D134 1.55383 0.00007 0.00000 -0.02872 -0.02875 1.52509 D135 2.64251 0.00018 0.00000 0.00047 0.00047 2.64298 D136 -1.70717 0.00005 0.00000 -0.00058 -0.00057 -1.70775 D137 0.11867 0.00009 0.00000 -0.01402 -0.01404 0.10463 D138 -1.51803 -0.00007 0.00000 0.00023 0.00022 -1.51782 D139 1.62647 0.00001 0.00000 0.00715 0.00713 1.63360 D140 -1.95010 -0.00008 0.00000 0.00085 0.00088 -1.94922 D141 1.19441 0.00000 0.00000 0.00777 0.00780 1.20220 D142 0.00452 0.00007 0.00000 0.00097 0.00096 0.00549 D143 -3.13416 0.00015 0.00000 0.00788 0.00788 -3.12628 D144 -1.88449 0.00007 0.00000 0.00042 0.00043 -1.88405 D145 1.26002 0.00015 0.00000 0.00734 0.00735 1.26737 D146 2.65175 -0.00015 0.00000 0.03424 0.03422 2.68597 D147 -0.48693 -0.00007 0.00000 0.04116 0.04113 -0.44580 D148 -2.35684 -0.00016 0.00000 0.00227 0.00227 -2.35457 D149 0.78766 -0.00008 0.00000 0.00919 0.00919 0.79685 D150 -0.00050 0.00000 0.00000 0.00036 0.00036 -0.00014 D151 -0.82014 0.00035 0.00000 -0.00526 -0.00526 -0.82540 D152 -2.16009 0.00019 0.00000 -0.00149 -0.00149 -2.16158 D153 2.08966 0.00025 0.00000 0.00079 0.00077 2.09043 D154 0.81967 -0.00035 0.00000 0.00557 0.00557 0.82524 D155 0.00003 0.00000 0.00000 -0.00006 -0.00006 -0.00002 D156 -1.33992 -0.00016 0.00000 0.00372 0.00371 -1.33620 D157 2.90983 -0.00010 0.00000 0.00600 0.00598 2.91581 D158 2.15901 -0.00019 0.00000 0.00228 0.00229 2.16129 D159 1.33937 0.00016 0.00000 -0.00334 -0.00334 1.33603 D160 -0.00058 0.00000 0.00000 0.00043 0.00043 -0.00015 D161 -2.03402 0.00005 0.00000 0.00271 0.00270 -2.03133 D162 -2.09083 -0.00025 0.00000 0.00006 0.00008 -2.09075 D163 -2.91047 0.00010 0.00000 -0.00556 -0.00555 -2.91602 D164 2.03277 -0.00005 0.00000 -0.00179 -0.00178 2.03099 D165 -0.00067 0.00000 0.00000 0.00049 0.00049 -0.00018 D166 0.00744 0.00012 0.00000 0.00148 0.00147 0.00891 D167 -3.13194 0.00018 0.00000 0.00704 0.00704 -3.12490 D168 -0.00741 -0.00012 0.00000 -0.00151 -0.00151 -0.00892 D169 3.13188 -0.00018 0.00000 -0.00698 -0.00698 3.12490 Item Value Threshold Converged? Maximum Force 0.002143 0.000450 NO RMS Force 0.000318 0.000300 NO Maximum Displacement 0.039283 0.001800 NO RMS Displacement 0.006499 0.001200 NO Predicted change in Energy= 6.585756D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.315694 1.357047 0.281109 2 6 0 -0.879931 0.698130 1.428581 3 6 0 -0.880096 -0.698850 1.428210 4 6 0 -1.316059 -1.357051 0.280404 5 6 0 0.288112 0.704413 -1.013123 6 6 0 0.287924 -0.704115 -1.013488 7 6 0 -2.399130 0.761871 -0.551757 8 6 0 -2.399400 -0.761155 -0.552069 9 6 0 1.463133 1.139394 -0.208288 10 8 0 2.142397 -0.000433 0.265586 11 6 0 1.462830 -1.139831 -0.208887 12 8 0 1.939333 -2.219927 0.101198 13 1 0 -0.116451 -1.348236 -1.798421 14 1 0 -0.116056 1.349052 -1.797737 15 8 0 1.939922 2.219200 0.102365 16 1 0 -1.163141 2.444014 0.178707 17 1 0 -2.330829 1.145161 -1.604472 18 1 0 -2.331398 -1.144043 -1.604947 19 1 0 -1.163769 -2.443998 0.177404 20 1 0 -0.398229 -1.254926 2.246743 21 1 0 -0.397956 1.253654 2.247424 22 1 0 -3.381221 1.129757 -0.141487 23 1 0 -3.381555 -1.128838 -0.141767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393109 0.000000 3 C 2.394222 1.396980 0.000000 4 C 2.714098 2.394220 1.393109 0.000000 5 C 2.161750 2.706711 3.048601 2.914826 0.000000 6 C 2.914783 3.048586 2.706694 2.161769 1.408528 7 C 1.490548 2.496751 2.891615 2.520984 2.727165 8 C 2.520989 2.891587 2.496732 1.490547 3.095672 9 C 2.829976 2.892059 3.398234 3.767621 1.489175 10 O 3.715021 3.312856 3.312846 3.715044 2.360143 11 C 3.767585 3.398225 2.892033 2.829985 2.329805 12 O 4.839660 4.269104 3.467538 3.372573 3.538362 13 H 3.616793 3.896673 3.378758 2.400135 2.234666 14 H 2.400166 3.378807 3.896716 3.616859 1.092946 15 O 3.372580 3.467575 4.269120 4.839699 2.503472 16 H 1.102387 2.165757 3.393961 3.805499 2.559846 17 H 2.151932 3.391807 3.834340 3.292959 2.720810 18 H 3.293071 3.834404 3.391831 2.151937 3.260196 19 H 3.805493 3.393961 2.165763 1.102386 3.665761 20 H 3.395270 2.171601 1.100641 2.172402 3.864815 21 H 2.172402 1.100641 2.171599 3.395271 3.376911 22 H 2.120530 2.984605 3.473237 3.259922 3.795349 23 H 3.259791 3.473029 2.984463 2.120515 4.193630 6 7 8 9 10 6 C 0.000000 7 C 3.095572 0.000000 8 C 2.727246 1.523026 0.000000 9 C 2.329805 3.895840 4.318499 0.000000 10 O 2.360142 4.677031 4.677090 1.408958 0.000000 11 C 1.489173 4.318421 3.895894 2.279225 1.408958 12 O 2.503471 5.304689 4.623784 3.406991 2.234817 13 H 1.092946 3.349231 2.666442 3.348419 3.343514 14 H 2.234668 2.666397 3.349377 2.250365 3.343504 15 O 3.538361 4.623749 5.304764 1.220579 2.234817 16 H 3.665738 2.211527 3.512190 2.957890 4.112110 17 H 3.259900 1.122402 2.178599 4.042711 4.981892 18 H 2.721067 2.178602 1.122400 4.643620 4.982125 19 H 2.559849 3.512176 2.211532 4.459828 4.112118 20 H 3.376878 3.987815 3.475895 3.901873 3.457385 21 H 3.864821 3.475911 3.987781 3.083380 3.457428 22 H 4.193577 1.126128 2.169815 4.844824 5.652733 23 H 3.795440 2.169800 1.126129 5.349795 5.652723 11 12 13 14 15 11 C 0.000000 12 O 1.220579 0.000000 13 H 2.250373 2.931662 0.000000 14 H 3.348412 4.535216 2.697288 0.000000 15 O 3.406990 4.439126 4.535224 2.931654 0.000000 16 H 4.459810 5.602116 4.402926 2.490314 3.112133 17 H 4.643349 5.698018 3.340377 2.232519 4.722941 18 H 4.042916 4.723093 2.232738 3.340723 5.698289 19 H 2.957886 3.112115 2.490271 4.402966 5.602137 20 H 3.083327 3.316442 4.056039 4.818520 4.704769 21 H 3.901892 4.704781 4.818500 4.056094 3.316509 22 H 5.349804 6.291865 4.420928 3.667773 5.436995 23 H 4.844863 5.437036 3.667907 4.421048 6.291827 16 17 18 19 20 16 H 0.000000 17 H 2.496046 0.000000 18 H 4.173776 2.289204 0.000000 19 H 4.888012 4.173628 2.496000 0.000000 20 H 4.306277 4.932262 4.311027 2.506413 0.000000 21 H 2.506403 4.311018 4.932334 4.306284 2.508580 22 H 2.598014 1.801079 2.900691 4.217879 4.504286 23 H 4.217741 2.900793 1.801099 2.598094 3.823756 21 22 23 21 H 0.000000 22 H 3.823888 0.000000 23 H 4.504039 2.258595 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 1.302779 -1.357060 0.296852 2 6 0 0.845967 -0.698480 1.436303 3 6 0 0.845975 0.698500 1.436284 4 6 0 1.302839 1.357039 0.296830 5 6 0 -0.277098 -0.704280 -1.026414 6 6 0 -0.277068 0.704247 -1.026425 7 6 0 2.401237 -0.761551 -0.515855 8 6 0 2.401335 0.761474 -0.515783 9 6 0 -1.466631 -1.139597 -0.243374 10 8 0 -2.154605 0.000035 0.218247 11 6 0 -1.466584 1.139629 -0.243398 12 8 0 -1.948821 2.219592 0.058165 13 1 0 0.141559 1.348611 -1.803648 14 1 0 0.141468 -1.348677 -1.803645 15 8 0 -1.948911 -2.219534 0.058214 16 1 0 1.152257 -2.444018 0.191398 17 1 0 2.352300 -1.144585 -1.569742 18 1 0 2.352609 1.144619 -1.569636 19 1 0 1.152335 2.443994 0.191325 20 1 0 0.349111 1.254316 2.245979 21 1 0 0.349120 -1.254264 2.246030 22 1 0 3.375682 -1.129430 -0.087734 23 1 0 3.375756 1.129165 -0.087445 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577499 0.8583881 0.6511716 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 468.6460600484 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=895364. SCF Done: E(RAM1) = -0.515047715111E-01 A.U. after 14 cycles Convg = 0.2757D-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 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=810656. 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=2.93D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.86D-03 Max=8.29D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.88D-03 Max=2.89D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.63D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.34D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.33D-05 Max=1.60D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.58D-05 LinEq1: Iter= 8 NonCon= 49 RMS=3.71D-07 Max=2.46D-06 LinEq1: Iter= 9 NonCon= 10 RMS=5.95D-08 Max=7.54D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.92D-09 Max=1.04D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.29D-09 Max=6.52D-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. Calling FoFJK, ICntrl= 100127 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 0.000100560 0.000081330 -0.000298228 2 6 0.000066906 0.000033453 0.000123332 3 6 0.000066405 -0.000033643 0.000123301 4 6 0.000102384 -0.000080834 -0.000297084 5 6 -0.000123569 0.000231179 0.000084242 6 6 -0.000126880 -0.000232121 0.000081711 7 6 -0.000037481 -0.000034552 0.000053261 8 6 -0.000036451 0.000037273 0.000056119 9 6 0.000050410 0.000026623 0.000027684 10 8 0.000006584 -0.000000108 0.000016394 11 6 0.000049926 -0.000026956 0.000028088 12 8 0.000001954 0.000006019 -0.000011817 13 1 -0.000024833 -0.000008367 0.000013385 14 1 -0.000025758 0.000008456 0.000014160 15 8 0.000001964 -0.000005883 -0.000011678 16 1 -0.000020536 -0.000000681 0.000021648 17 1 0.000000821 -0.000006263 0.000002369 18 1 0.000001058 0.000006300 0.000002570 19 1 -0.000020830 0.000000688 0.000022117 20 1 -0.000014441 -0.000013945 0.000001514 21 1 -0.000014266 0.000014195 0.000001251 22 1 -0.000001885 0.000017363 -0.000025850 23 1 -0.000002043 -0.000019528 -0.000028489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000298228 RMS 0.000079093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000157405 RMS 0.000020997 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. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 Eigenvalues --- -0.03111 0.00034 0.00160 0.00266 0.00470 Eigenvalues --- 0.00472 0.00576 0.00732 0.00772 0.00833 Eigenvalues --- 0.00947 0.01161 0.01196 0.01323 0.01365 Eigenvalues --- 0.01598 0.01605 0.01688 0.01950 0.01982 Eigenvalues --- 0.02123 0.02236 0.02411 0.02412 0.02574 Eigenvalues --- 0.03187 0.03309 0.03351 0.03453 0.04952 Eigenvalues --- 0.05076 0.05097 0.05530 0.06006 0.09096 Eigenvalues --- 0.09356 0.10414 0.13164 0.13217 0.19193 Eigenvalues --- 0.22240 0.24863 0.26075 0.26715 0.28683 Eigenvalues --- 0.28927 0.31544 0.31579 0.31896 0.32587 Eigenvalues --- 0.34001 0.34320 0.34626 0.35181 0.35802 Eigenvalues --- 0.37754 0.38414 0.39936 0.41707 0.53026 Eigenvalues --- 0.64761 1.17456 1.18089 Eigenvectors required to have negative eigenvalues: R2 R12 R20 R24 R4 1 -0.34403 -0.34403 -0.21843 -0.21843 -0.16472 R14 R21 R17 R7 R10 1 -0.16471 -0.15832 -0.15831 -0.12641 -0.12640 RFO step: Lambda0=7.930880224D-07 Lambda=-8.54557332D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00036527 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63259 0.00012 0.00000 -0.00011 -0.00011 2.63249 R2 4.08512 -0.00005 0.00000 0.00120 0.00120 4.08632 R3 2.81673 0.00002 0.00000 -0.00003 -0.00003 2.81670 R4 4.53566 -0.00005 0.00000 -0.00165 -0.00165 4.53400 R5 2.08321 -0.00001 0.00000 -0.00004 -0.00004 2.08317 R6 2.63991 0.00011 0.00000 0.00049 0.00049 2.64040 R7 5.11494 0.00000 0.00000 -0.00057 -0.00057 5.11438 R8 2.07991 0.00000 0.00000 -0.00002 -0.00002 2.07989 R9 2.63259 0.00012 0.00000 -0.00011 -0.00011 2.63249 R10 5.11491 0.00000 0.00000 -0.00053 -0.00053 5.11438 R11 2.07991 0.00000 0.00000 -0.00002 -0.00002 2.07989 R12 4.08515 -0.00005 0.00000 0.00117 0.00117 4.08632 R13 2.81673 0.00002 0.00000 -0.00003 -0.00003 2.81670 R14 4.53560 -0.00005 0.00000 -0.00160 -0.00160 4.53400 R15 2.08321 -0.00001 0.00000 -0.00004 -0.00004 2.08317 R16 2.66173 0.00016 0.00000 -0.00007 -0.00007 2.66166 R17 5.15360 -0.00001 0.00000 0.00125 0.00125 5.15485 R18 2.81413 0.00005 0.00000 0.00010 0.00010 2.81424 R19 2.06537 0.00003 0.00000 -0.00003 -0.00003 2.06534 R20 4.83741 -0.00002 0.00000 0.00184 0.00184 4.83925 R21 5.15375 -0.00001 0.00000 0.00110 0.00110 5.15485 R22 2.81413 0.00005 0.00000 0.00011 0.00011 2.81424 R23 2.06537 0.00003 0.00000 -0.00003 -0.00003 2.06534 R24 4.83741 -0.00002 0.00000 0.00184 0.00184 4.83925 R25 2.87810 0.00005 0.00000 -0.00011 -0.00011 2.87799 R26 2.12103 0.00000 0.00000 0.00005 0.00005 2.12108 R27 2.12807 0.00000 0.00000 -0.00002 -0.00002 2.12805 R28 2.12103 0.00000 0.00000 0.00006 0.00006 2.12108 R29 2.12808 0.00000 0.00000 -0.00002 -0.00002 2.12805 R30 2.66254 0.00005 0.00000 0.00001 0.00001 2.66255 R31 2.30656 -0.00001 0.00000 -0.00002 -0.00002 2.30654 R32 2.66254 0.00005 0.00000 0.00001 0.00001 2.66255 R33 2.30656 -0.00001 0.00000 -0.00002 -0.00002 2.30654 A1 2.09294 -0.00003 0.00000 0.00008 0.00008 2.09303 A2 2.15975 0.00000 0.00000 -0.00058 -0.00058 2.15917 A3 2.09393 -0.00001 0.00000 -0.00001 -0.00001 2.09392 A4 1.44850 0.00001 0.00000 0.00008 0.00008 1.44858 A5 2.02907 0.00003 0.00000 0.00000 0.00000 2.02907 A6 1.42393 0.00002 0.00000 0.00032 0.00032 1.42425 A7 2.06318 0.00000 0.00000 0.00008 0.00008 2.06326 A8 2.10719 0.00000 0.00000 -0.00003 -0.00003 2.10716 A9 1.57293 0.00000 0.00000 -0.00006 -0.00006 1.57287 A10 2.10015 0.00000 0.00000 -0.00003 -0.00003 2.10013 A11 2.07258 0.00001 0.00000 -0.00037 -0.00037 2.07221 A12 2.06318 0.00000 0.00000 0.00009 0.00009 2.06326 A13 1.57293 0.00000 0.00000 -0.00006 -0.00006 1.57287 A14 2.10015 0.00000 0.00000 -0.00003 -0.00003 2.10013 A15 2.10719 0.00000 0.00000 -0.00003 -0.00003 2.10716 A16 2.07255 0.00001 0.00000 -0.00035 -0.00035 2.07221 A17 2.09292 -0.00003 0.00000 0.00010 0.00010 2.09302 A18 2.15973 0.00000 0.00000 -0.00055 -0.00055 2.15917 A19 2.09394 -0.00001 0.00000 -0.00002 -0.00002 2.09392 A20 1.44855 0.00001 0.00000 0.00002 0.00002 1.44858 A21 2.02908 0.00003 0.00000 -0.00001 -0.00001 2.02907 A22 1.42392 0.00002 0.00000 0.00034 0.00034 1.42425 A23 1.87754 0.00001 0.00000 0.00003 0.00003 1.87757 A24 1.74532 0.00001 0.00000 0.00040 0.00040 1.74572 A25 1.56865 0.00000 0.00000 0.00007 0.00007 1.56872 A26 0.95479 0.00002 0.00000 -0.00007 -0.00007 0.95472 A27 1.42390 -0.00001 0.00000 0.00028 0.00028 1.42419 A28 2.08219 0.00002 0.00000 -0.00137 -0.00137 2.08082 A29 0.84588 0.00002 0.00000 -0.00012 -0.00012 0.84576 A30 1.59178 -0.00001 0.00000 0.00000 0.00000 1.59178 A31 1.86747 -0.00001 0.00000 0.00001 0.00001 1.86748 A32 2.20134 -0.00001 0.00000 0.00037 0.00037 2.20170 A33 2.31804 0.00001 0.00000 -0.00018 -0.00018 2.31785 A34 2.31843 0.00002 0.00000 0.00022 0.00022 2.31865 A35 1.31257 0.00000 0.00000 -0.00115 -0.00115 1.31143 A36 0.86095 0.00001 0.00000 -0.00029 -0.00029 0.86067 A37 2.10307 0.00001 0.00000 0.00022 0.00022 2.10329 A38 1.56800 0.00001 0.00000 0.00044 0.00044 1.56844 A39 1.29092 0.00000 0.00000 -0.00124 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0.00000 D161 -2.03133 0.00001 0.00000 0.00042 0.00042 -2.03091 D162 -2.09075 -0.00002 0.00000 -0.00028 -0.00028 -2.09103 D163 -2.91602 0.00000 0.00000 -0.00035 -0.00035 -2.91637 D164 2.03099 -0.00001 0.00000 -0.00008 -0.00008 2.03090 D165 -0.00018 0.00000 0.00000 0.00018 0.00018 0.00000 D166 0.00891 0.00000 0.00000 0.00029 0.00029 0.00921 D167 -3.12490 0.00001 0.00000 0.00055 0.00055 -3.12435 D168 -0.00892 0.00000 0.00000 -0.00029 -0.00029 -0.00921 D169 3.12490 -0.00001 0.00000 -0.00055 -0.00055 3.12435 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001877 0.001800 NO RMS Displacement 0.000365 0.001200 YES Predicted change in Energy=-3.072454D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.316153 1.357272 0.281172 2 6 0 -0.879812 0.698284 1.428314 3 6 0 -0.880000 -0.698957 1.427960 4 6 0 -1.316518 -1.357246 0.280483 5 6 0 0.288514 0.704370 -1.012923 6 6 0 0.288324 -0.704119 -1.013281 7 6 0 -2.399425 0.761852 -0.551704 8 6 0 -2.399630 -0.761113 -0.552089 9 6 0 1.463697 1.139379 -0.208240 10 8 0 2.142893 -0.000448 0.265741 11 6 0 1.463390 -1.139852 -0.208818 12 8 0 1.940151 -2.219950 0.100820 13 1 0 -0.117017 -1.348561 -1.797429 14 1 0 -0.116654 1.349319 -1.796744 15 8 0 1.940749 2.219191 0.101946 16 1 0 -1.164021 2.444295 0.178969 17 1 0 -2.330887 1.144986 -1.604491 18 1 0 -2.331197 -1.143732 -1.605070 19 1 0 -1.164677 -2.444258 0.177730 20 1 0 -0.397888 -1.254998 2.246359 21 1 0 -0.397552 1.253781 2.246995 22 1 0 -3.381623 1.129962 -0.141921 23 1 0 -3.381927 -1.129166 -0.142492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393052 0.000000 3 C 2.394458 1.397242 0.000000 4 C 2.714517 2.394458 1.393052 0.000000 5 C 2.162387 2.706412 3.048387 2.915354 0.000000 6 C 2.915354 3.048387 2.706412 2.162387 1.408489 7 C 1.490531 2.496745 2.891658 2.521071 2.727827 8 C 2.521071 2.891658 2.496745 1.490531 3.096147 9 C 2.831001 2.892215 3.398462 3.768498 1.489229 10 O 3.715998 3.313088 3.313088 3.715998 2.360185 11 C 3.768498 3.398462 2.892215 2.831001 2.329823 12 O 4.840719 4.269722 3.468137 3.373786 3.538358 13 H 3.616633 3.895747 3.377463 2.399291 2.234822 14 H 2.399291 3.377463 3.895748 3.616634 1.092929 15 O 3.373787 3.468137 4.269722 4.840719 2.503497 16 H 1.102366 2.165685 3.394213 3.805953 2.560821 17 H 2.151853 3.391617 3.834183 3.292907 2.721279 18 H 3.292908 3.834184 3.391618 2.151853 3.260215 19 H 3.805953 3.394213 2.165685 1.102366 3.666508 20 H 3.395457 2.171810 1.100631 2.172326 3.864349 21 H 2.172326 1.100631 2.171810 3.395457 3.376330 22 H 2.120576 2.985137 3.473844 3.260259 3.796008 23 H 3.260258 3.473843 2.985136 2.120576 4.194239 6 7 8 9 10 6 C 0.000000 7 C 3.096146 0.000000 8 C 2.727828 1.522966 0.000000 9 C 2.329823 3.896691 4.319189 0.000000 10 O 2.360185 4.677817 4.677817 1.408961 0.000000 11 C 1.489229 4.319189 3.896691 2.279232 1.408961 12 O 2.503497 5.305549 4.624738 3.406995 2.234835 13 H 1.092929 3.348889 2.665762 3.348734 3.343840 14 H 2.234822 2.665762 3.348891 2.250540 3.343840 15 O 3.538358 4.624738 5.305550 1.220568 2.234835 16 H 3.666508 2.211498 3.512239 2.959330 4.113391 17 H 3.260213 1.122430 2.178414 4.043318 4.982419 18 H 2.721280 2.178414 1.122430 4.643808 4.982420 19 H 2.560821 3.512239 2.211498 4.460917 4.113390 20 H 3.376330 3.987855 3.475947 3.901743 3.457212 21 H 3.864349 3.475947 3.987855 3.083101 3.457213 22 H 4.194238 1.126117 2.169957 4.845783 5.653697 23 H 3.796009 2.169957 1.126117 5.350765 5.653697 11 12 13 14 15 11 C 0.000000 12 O 1.220568 0.000000 13 H 2.250540 2.931656 0.000000 14 H 3.348734 4.535512 2.697879 0.000000 15 O 3.406995 4.439141 4.535512 2.931656 0.000000 16 H 4.460917 5.603318 4.403195 2.489859 3.113872 17 H 4.643806 5.698478 3.340093 2.231937 4.723634 18 H 4.043319 4.723634 2.231938 3.340096 5.698480 19 H 2.959330 3.113871 2.489859 4.403195 5.603318 20 H 3.083100 3.316760 4.054610 4.817493 4.705074 21 H 3.901743 4.705075 4.817493 4.054610 3.316761 22 H 5.350765 6.293021 4.420569 3.666958 5.438155 23 H 4.845783 5.438155 3.666959 4.420570 6.293021 16 17 18 19 20 16 H 0.000000 17 H 2.496100 0.000000 18 H 4.173612 2.288718 0.000000 19 H 4.888554 4.173611 2.496099 0.000000 20 H 4.306487 4.932084 4.310866 2.506298 0.000000 21 H 2.506298 4.310866 4.932084 4.306487 2.508779 22 H 2.597730 1.800939 2.900670 4.218065 4.504952 23 H 4.218064 2.900670 1.800939 2.597731 3.824517 21 22 23 21 H 0.000000 22 H 3.824517 0.000000 23 H 4.504950 2.259128 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 1.303469 -1.357259 0.296931 2 6 0 0.846098 -0.698621 1.436054 3 6 0 0.846098 0.698621 1.436054 4 6 0 1.303469 1.357259 0.296931 5 6 0 -0.277316 -0.704245 -1.026175 6 6 0 -0.277316 0.704244 -1.026175 7 6 0 2.401732 -0.761483 -0.515814 8 6 0 2.401732 0.761483 -0.515813 9 6 0 -1.466981 -1.139616 -0.243261 10 8 0 -2.154903 0.000000 0.218486 11 6 0 -1.466980 1.139616 -0.243261 12 8 0 -1.949483 2.219571 0.057863 13 1 0 0.142230 1.348939 -1.802605 14 1 0 0.142230 -1.348940 -1.802605 15 8 0 -1.949484 -2.219570 0.057864 16 1 0 1.153385 -2.444277 0.191686 17 1 0 2.352542 -1.144358 -1.569776 18 1 0 2.352544 1.144360 -1.569774 19 1 0 1.153385 2.444277 0.191687 20 1 0 0.349000 1.254389 2.245625 21 1 0 0.349000 -1.254390 2.245625 22 1 0 3.376310 -1.129564 -0.088202 23 1 0 3.376310 1.129563 -0.088200 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578004 0.8580968 0.6509529 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 468.6221633706 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=895364. SCF Done: E(RAM1) = -0.515048024847E-01 A.U. after 10 cycles Convg = 0.9227D-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 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=810656. 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=7.50D-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. Calling FoFJK, ICntrl= 100127 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 0.000000062 0.000000114 -0.000000244 2 6 0.000000059 0.000000115 0.000000005 3 6 0.000000063 -0.000000113 0.000000016 4 6 0.000000055 -0.000000116 -0.000000232 5 6 -0.000000050 0.000000118 0.000000066 6 6 -0.000000051 -0.000000126 0.000000067 7 6 -0.000000082 -0.000000005 0.000000070 8 6 -0.000000068 0.000000010 0.000000065 9 6 0.000000111 0.000000028 -0.000000040 10 8 -0.000000016 0.000000008 0.000000076 11 6 0.000000112 -0.000000023 -0.000000042 12 8 -0.000000011 -0.000000005 -0.000000008 13 1 -0.000000030 -0.000000017 0.000000062 14 1 -0.000000037 0.000000014 0.000000065 15 8 0.000000000 -0.000000004 0.000000002 16 1 -0.000000015 0.000000012 0.000000068 17 1 -0.000000004 0.000000002 0.000000002 18 1 0.000000003 0.000000001 -0.000000001 19 1 -0.000000013 -0.000000012 0.000000066 20 1 -0.000000032 -0.000000021 0.000000000 21 1 -0.000000028 0.000000022 -0.000000002 22 1 -0.000000013 0.000000017 -0.000000028 23 1 -0.000000015 -0.000000020 -0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000244 RMS 0.000000067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000169 RMS 0.000000021 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. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 Eigenvalues --- -0.03100 0.00034 0.00160 0.00265 0.00470 Eigenvalues --- 0.00472 0.00577 0.00732 0.00772 0.00833 Eigenvalues --- 0.00948 0.01161 0.01194 0.01323 0.01365 Eigenvalues --- 0.01597 0.01605 0.01686 0.01950 0.01981 Eigenvalues --- 0.02123 0.02234 0.02411 0.02413 0.02574 Eigenvalues --- 0.03187 0.03309 0.03351 0.03454 0.04954 Eigenvalues --- 0.05078 0.05099 0.05532 0.06005 0.09096 Eigenvalues --- 0.09357 0.10414 0.13162 0.13215 0.19191 Eigenvalues --- 0.22244 0.24865 0.26080 0.26716 0.28694 Eigenvalues --- 0.28936 0.31543 0.31577 0.31899 0.32584 Eigenvalues --- 0.33995 0.34318 0.34626 0.35181 0.35803 Eigenvalues --- 0.37754 0.38407 0.39943 0.41706 0.53002 Eigenvalues --- 0.64743 1.17460 1.18093 Eigenvectors required to have negative eigenvalues: R12 R2 R24 R20 R4 1 -0.34396 -0.34396 -0.21864 -0.21864 -0.16437 R14 R21 R17 R7 R10 1 -0.16437 -0.15857 -0.15857 -0.12617 -0.12617 RFO step: Lambda0=1.334644201D-13 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63249 0.00000 0.00000 0.00000 0.00000 2.63249 R2 4.08632 0.00000 0.00000 0.00000 0.00000 4.08632 R3 2.81670 0.00000 0.00000 0.00000 0.00000 2.81670 R4 4.53400 0.00000 0.00000 0.00000 0.00000 4.53400 R5 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R6 2.64040 0.00000 0.00000 0.00000 0.00000 2.64040 R7 5.11438 0.00000 0.00000 0.00000 0.00000 5.11437 R8 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R9 2.63249 0.00000 0.00000 0.00000 0.00000 2.63249 R10 5.11438 0.00000 0.00000 0.00000 0.00000 5.11437 R11 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R12 4.08632 0.00000 0.00000 0.00000 0.00000 4.08632 R13 2.81670 0.00000 0.00000 0.00000 0.00000 2.81670 R14 4.53400 0.00000 0.00000 0.00000 0.00000 4.53400 R15 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R16 2.66166 0.00000 0.00000 0.00000 0.00000 2.66166 R17 5.15485 0.00000 0.00000 0.00000 0.00000 5.15485 R18 2.81424 0.00000 0.00000 0.00000 0.00000 2.81424 R19 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R20 4.83925 0.00000 0.00000 0.00000 0.00000 4.83925 R21 5.15485 0.00000 0.00000 0.00000 0.00000 5.15485 R22 2.81424 0.00000 0.00000 0.00000 0.00000 2.81424 R23 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R24 4.83925 0.00000 0.00000 0.00000 0.00000 4.83925 R25 2.87799 0.00000 0.00000 0.00000 0.00000 2.87799 R26 2.12108 0.00000 0.00000 0.00000 0.00000 2.12108 R27 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R28 2.12108 0.00000 0.00000 0.00000 0.00000 2.12108 R29 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R30 2.66255 0.00000 0.00000 0.00000 0.00000 2.66255 R31 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R32 2.66255 0.00000 0.00000 0.00000 0.00000 2.66255 R33 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 2.15917 0.00000 0.00000 0.00000 0.00000 2.15917 A3 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A4 1.44858 0.00000 0.00000 0.00000 0.00000 1.44858 A5 2.02907 0.00000 0.00000 0.00000 0.00000 2.02907 A6 1.42425 0.00000 0.00000 0.00000 0.00000 1.42425 A7 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 A8 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A9 1.57287 0.00000 0.00000 0.00000 0.00000 1.57287 A10 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A11 2.07221 0.00000 0.00000 0.00000 0.00000 2.07220 A12 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 A13 1.57287 0.00000 0.00000 0.00000 0.00000 1.57287 A14 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A15 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A16 2.07221 0.00000 0.00000 0.00000 0.00000 2.07221 A17 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A18 2.15917 0.00000 0.00000 0.00000 0.00000 2.15917 A19 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A20 1.44858 0.00000 0.00000 0.00000 0.00000 1.44858 A21 2.02907 0.00000 0.00000 0.00000 0.00000 2.02907 A22 1.42425 0.00000 0.00000 0.00000 0.00000 1.42425 A23 1.87757 0.00000 0.00000 0.00000 0.00000 1.87757 A24 1.74572 0.00000 0.00000 0.00000 0.00000 1.74572 A25 1.56872 0.00000 0.00000 0.00000 0.00000 1.56872 A26 0.95472 0.00000 0.00000 0.00000 0.00000 0.95472 A27 1.42419 0.00000 0.00000 0.00000 0.00000 1.42419 A28 2.08082 0.00000 0.00000 0.00000 0.00000 2.08082 A29 0.84576 0.00000 0.00000 0.00000 0.00000 0.84576 A30 1.59178 0.00000 0.00000 0.00000 0.00000 1.59178 A31 1.86748 0.00000 0.00000 0.00000 0.00000 1.86748 A32 2.20170 0.00000 0.00000 0.00000 0.00000 2.20170 A33 2.31785 0.00000 0.00000 0.00000 0.00000 2.31785 A34 2.31865 0.00000 0.00000 0.00000 0.00000 2.31865 A35 1.31143 0.00000 0.00000 0.00000 0.00000 1.31142 A36 0.86067 0.00000 0.00000 0.00000 0.00000 0.86067 A37 2.10329 0.00000 0.00000 0.00000 0.00000 2.10329 A38 1.56844 0.00000 0.00000 0.00000 0.00000 1.56844 A39 1.28969 0.00000 0.00000 0.00000 0.00000 1.28968 A40 1.56872 0.00000 0.00000 0.00000 0.00000 1.56872 A41 0.95471 0.00000 0.00000 0.00000 0.00000 0.95472 A42 1.42419 0.00000 0.00000 0.00000 0.00000 1.42419 A43 2.08082 0.00000 0.00000 0.00000 0.00000 2.08082 A44 0.84576 0.00000 0.00000 0.00000 0.00000 0.84576 A45 1.87757 0.00000 0.00000 0.00000 0.00000 1.87757 A46 1.74572 0.00000 0.00000 0.00000 0.00000 1.74572 A47 1.59178 0.00000 0.00000 0.00000 0.00000 1.59178 A48 1.86748 0.00000 0.00000 0.00000 0.00000 1.86748 A49 2.20170 0.00000 0.00000 0.00000 0.00000 2.20170 A50 2.31785 0.00000 0.00000 0.00000 0.00000 2.31785 A51 2.31865 0.00000 0.00000 0.00000 0.00000 2.31865 A52 1.31143 0.00000 0.00000 0.00000 0.00000 1.31142 A53 0.86067 0.00000 0.00000 0.00000 0.00000 0.86067 A54 2.10329 0.00000 0.00000 0.00000 0.00000 2.10329 A55 1.56844 0.00000 0.00000 0.00000 0.00000 1.56844 A56 1.28969 0.00000 0.00000 0.00000 0.00000 1.28968 A57 1.98199 0.00000 0.00000 0.00000 0.00000 1.98199 A58 1.92130 0.00000 0.00000 0.00000 0.00000 1.92130 A59 1.87546 0.00000 0.00000 0.00000 0.00000 1.87546 A60 1.54981 0.00000 0.00000 0.00000 0.00000 1.54981 A61 1.35762 0.00000 0.00000 0.00000 0.00000 1.35762 A62 2.75943 0.00000 0.00000 0.00000 0.00000 2.75943 A63 1.91890 0.00000 0.00000 0.00000 0.00000 1.91890 A64 1.90377 0.00000 0.00000 0.00000 0.00000 1.90377 A65 1.85771 0.00000 0.00000 0.00000 0.00000 1.85771 A66 1.98199 0.00000 0.00000 0.00000 0.00000 1.98199 A67 1.92130 0.00000 0.00000 0.00000 0.00000 1.92130 A68 1.87546 0.00000 0.00000 0.00000 0.00000 1.87546 A69 1.54981 0.00000 0.00000 0.00000 0.00000 1.54981 A70 1.35762 0.00000 0.00000 0.00000 0.00000 1.35762 A71 2.75943 0.00000 0.00000 0.00000 0.00000 2.75943 A72 1.91890 0.00000 0.00000 0.00000 0.00000 1.91890 A73 1.90377 0.00000 0.00000 0.00000 0.00000 1.90377 A74 1.85771 0.00000 0.00000 0.00000 0.00000 1.85771 A75 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A76 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A77 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A78 1.88433 0.00000 0.00000 0.00000 0.00000 1.88433 A79 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A80 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A81 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 D1 0.58778 0.00000 0.00000 0.00000 0.00000 0.58778 D2 -2.72339 0.00000 0.00000 0.00000 0.00000 -2.72339 D3 -1.19960 0.00000 0.00000 0.00000 0.00000 -1.19960 D4 1.77242 0.00000 0.00000 0.00000 0.00000 1.77242 D5 -2.95357 0.00000 0.00000 0.00000 0.00000 -2.95357 D6 0.01845 0.00000 0.00000 0.00000 0.00000 0.01845 D7 -0.56220 0.00000 0.00000 0.00000 0.00000 -0.56220 D8 -2.72214 0.00000 0.00000 0.00000 0.00000 -2.72214 D9 1.54484 0.00000 0.00000 0.00000 0.00000 1.54484 D10 1.62057 0.00000 0.00000 0.00000 0.00000 1.62057 D11 -0.53937 0.00000 0.00000 0.00000 0.00000 -0.53937 D12 -2.55557 0.00000 0.00000 0.00000 0.00000 -2.55557 D13 2.96479 0.00000 0.00000 0.00000 0.00000 2.96480 D14 0.80486 0.00000 0.00000 0.00000 0.00000 0.80486 D15 -1.21134 0.00000 0.00000 0.00000 0.00000 -1.21134 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.80986 0.00000 0.00000 0.00000 0.00000 0.80986 D18 2.97273 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.53762 D132 -2.22038 0.00000 0.00000 0.00000 0.00000 -2.22038 D133 -0.28813 0.00000 0.00000 0.00000 0.00000 -0.28813 D134 1.52280 0.00000 0.00000 0.00000 0.00000 1.52280 D135 2.64297 0.00000 0.00000 0.00000 0.00000 2.64297 D136 -1.70797 0.00000 0.00000 0.00000 0.00000 -1.70797 D137 0.10297 0.00000 0.00000 0.00000 0.00000 0.10296 D138 -1.51778 0.00000 0.00000 0.00000 0.00000 -1.51778 D139 1.63397 0.00000 0.00000 0.00000 0.00000 1.63397 D140 -1.94921 0.00000 0.00000 0.00000 0.00000 -1.94921 D141 1.20254 0.00000 0.00000 0.00000 0.00000 1.20254 D142 0.00566 0.00000 0.00000 0.00000 0.00000 0.00566 D143 -3.12578 0.00000 0.00000 0.00000 0.00000 -3.12577 D144 -1.88401 0.00000 0.00000 0.00000 0.00000 -1.88401 D145 1.26774 0.00000 0.00000 0.00000 0.00000 1.26774 D146 2.68735 0.00000 0.00000 0.00000 0.00000 2.68735 D147 -0.44409 0.00000 0.00000 0.00000 0.00000 -0.44409 D148 -2.35436 0.00000 0.00000 0.00000 0.00000 -2.35436 D149 0.79739 0.00000 0.00000 0.00000 0.00000 0.79739 D150 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D151 -0.82533 0.00000 0.00000 0.00000 0.00000 -0.82533 D152 -2.16125 0.00000 0.00000 0.00000 0.00000 -2.16125 D153 2.09103 0.00000 0.00000 0.00000 0.00000 2.09103 D154 0.82533 0.00000 0.00000 0.00000 0.00000 0.82533 D155 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D156 -1.33591 0.00000 0.00000 0.00000 0.00000 -1.33591 D157 2.91636 0.00000 0.00000 0.00000 0.00000 2.91636 D158 2.16125 0.00000 0.00000 0.00000 0.00000 2.16125 D159 1.33591 0.00000 0.00000 0.00000 0.00000 1.33591 D160 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D161 -2.03091 0.00000 0.00000 0.00000 0.00000 -2.03091 D162 -2.09103 0.00000 0.00000 0.00000 0.00000 -2.09103 D163 -2.91637 0.00000 0.00000 0.00000 0.00000 -2.91636 D164 2.03090 0.00000 0.00000 0.00000 0.00000 2.03091 D165 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D166 0.00921 0.00000 0.00000 0.00000 0.00000 0.00921 D167 -3.12435 0.00000 0.00000 0.00000 0.00000 -3.12435 D168 -0.00921 0.00000 0.00000 0.00000 0.00000 -0.00921 D169 3.12435 0.00000 0.00000 0.00000 0.00000 3.12435 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000004 0.001800 YES RMS Displacement 0.000001 0.001200 YES Predicted change in Energy=-1.107363D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3931 -DE/DX = 0.0 ! ! R2 R(1,5) 2.1624 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4905 -DE/DX = 0.0 ! ! R4 R(1,14) 2.3993 -DE/DX = 0.0 ! ! R5 R(1,16) 1.1024 -DE/DX = 0.0 ! ! R6 R(2,3) 1.3972 -DE/DX = 0.0 ! ! R7 R(2,5) 2.7064 -DE/DX = 0.0 ! ! R8 R(2,21) 1.1006 -DE/DX = 0.0 ! ! R9 R(3,4) 1.3931 -DE/DX = 0.0 ! ! R10 R(3,6) 2.7064 -DE/DX = 0.0 ! ! R11 R(3,20) 1.1006 -DE/DX = 0.0 ! ! R12 R(4,6) 2.1624 -DE/DX = 0.0 ! ! R13 R(4,8) 1.4905 -DE/DX = 0.0 ! ! R14 R(4,13) 2.3993 -DE/DX = 0.0 ! ! R15 R(4,19) 1.1024 -DE/DX = 0.0 ! ! R16 R(5,6) 1.4085 -DE/DX = 0.0 ! ! R17 R(5,7) 2.7278 -DE/DX = 0.0 ! ! R18 R(5,9) 1.4892 -DE/DX = 0.0 ! ! R19 R(5,14) 1.0929 -DE/DX = 0.0 ! ! R20 R(5,16) 2.5608 -DE/DX = 0.0 ! ! R21 R(6,8) 2.7278 -DE/DX = 0.0 ! ! R22 R(6,11) 1.4892 -DE/DX = 0.0 ! ! R23 R(6,13) 1.0929 -DE/DX = 0.0 ! ! R24 R(6,19) 2.5608 -DE/DX = 0.0 ! ! R25 R(7,8) 1.523 -DE/DX = 0.0 ! ! R26 R(7,17) 1.1224 -DE/DX = 0.0 ! ! R27 R(7,22) 1.1261 -DE/DX = 0.0 ! ! R28 R(8,18) 1.1224 -DE/DX = 0.0 ! ! R29 R(8,23) 1.1261 -DE/DX = 0.0 ! ! R30 R(9,10) 1.409 -DE/DX = 0.0 ! ! R31 R(9,15) 1.2206 -DE/DX = 0.0 ! ! R32 R(10,11) 1.409 -DE/DX = 0.0 ! ! R33 R(11,12) 1.2206 -DE/DX = 0.0 ! ! A1 A(2,1,7) 119.9215 -DE/DX = 0.0 ! ! A2 A(2,1,14) 123.7115 -DE/DX = 0.0 ! ! A3 A(2,1,16) 119.9727 -DE/DX = 0.0 ! ! A4 A(7,1,14) 82.9973 -DE/DX = 0.0 ! ! A5 A(7,1,16) 116.2572 -DE/DX = 0.0 ! ! A6 A(14,1,16) 81.6037 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.2163 -DE/DX = 0.0 ! ! A8 A(1,2,21) 120.7315 -DE/DX = 0.0 ! ! A9 A(3,2,5) 90.1191 -DE/DX = 0.0 ! ! A10 A(3,2,21) 120.3283 -DE/DX = 0.0 ! ! A11 A(5,2,21) 118.7286 -DE/DX = 0.0 ! ! A12 A(2,3,4) 118.2163 -DE/DX = 0.0 ! ! A13 A(2,3,6) 90.1191 -DE/DX = 0.0 ! ! A14 A(2,3,20) 120.3283 -DE/DX = 0.0 ! ! A15 A(4,3,20) 120.7315 -DE/DX = 0.0 ! ! A16 A(6,3,20) 118.7286 -DE/DX = 0.0 ! ! A17 A(3,4,8) 119.9215 -DE/DX = 0.0 ! ! A18 A(3,4,13) 123.7115 -DE/DX = 0.0 ! ! A19 A(3,4,19) 119.9727 -DE/DX = 0.0 ! ! A20 A(8,4,13) 82.9973 -DE/DX = 0.0 ! ! A21 A(8,4,19) 116.2572 -DE/DX = 0.0 ! ! A22 A(13,4,19) 81.6037 -DE/DX = 0.0 ! ! A23 A(1,5,6) 107.577 -DE/DX = 0.0 ! ! A24 A(1,5,9) 100.0221 -DE/DX = 0.0 ! ! A25 A(2,5,6) 89.8809 -DE/DX = 0.0 ! ! A26 A(2,5,7) 54.7011 -DE/DX = 0.0 ! ! A27 A(2,5,9) 81.6 -DE/DX = 0.0 ! ! A28 A(2,5,14) 119.2222 -DE/DX = 0.0 ! ! A29 A(2,5,16) 48.4585 -DE/DX = 0.0 ! ! A30 A(6,5,7) 91.2023 -DE/DX = 0.0 ! ! A31 A(6,5,9) 106.9985 -DE/DX = 0.0 ! ! A32 A(6,5,14) 126.1484 -DE/DX = 0.0 ! ! A33 A(6,5,16) 132.8032 -DE/DX = 0.0 ! ! A34 A(7,5,9) 132.8489 -DE/DX = 0.0 ! ! A35 A(7,5,14) 75.1392 -DE/DX = 0.0 ! ! A36 A(7,5,16) 49.3125 -DE/DX = 0.0 ! ! A37 A(9,5,14) 120.5096 -DE/DX = 0.0 ! ! A38 A(9,5,16) 89.865 -DE/DX = 0.0 ! ! A39 A(14,5,16) 73.8935 -DE/DX = 0.0 ! ! A40 A(3,6,5) 89.8809 -DE/DX = 0.0 ! ! A41 A(3,6,8) 54.7011 -DE/DX = 0.0 ! ! A42 A(3,6,11) 81.6 -DE/DX = 0.0 ! ! A43 A(3,6,13) 119.2222 -DE/DX = 0.0 ! ! A44 A(3,6,19) 48.4585 -DE/DX = 0.0 ! ! A45 A(4,6,5) 107.577 -DE/DX = 0.0 ! ! A46 A(4,6,11) 100.0221 -DE/DX = 0.0 ! ! A47 A(5,6,8) 91.2023 -DE/DX = 0.0 ! ! A48 A(5,6,11) 106.9985 -DE/DX = 0.0 ! ! A49 A(5,6,13) 126.1484 -DE/DX = 0.0 ! ! A50 A(5,6,19) 132.8032 -DE/DX = 0.0 ! ! A51 A(8,6,11) 132.8489 -DE/DX = 0.0 ! ! A52 A(8,6,13) 75.1392 -DE/DX = 0.0 ! ! A53 A(8,6,19) 49.3125 -DE/DX = 0.0 ! ! A54 A(11,6,13) 120.5096 -DE/DX = 0.0 ! ! A55 A(11,6,19) 89.865 -DE/DX = 0.0 ! ! A56 A(13,6,19) 73.8935 -DE/DX = 0.0 ! ! A57 A(1,7,8) 113.5599 -DE/DX = 0.0 ! ! A58 A(1,7,17) 110.0826 -DE/DX = 0.0 ! ! A59 A(1,7,22) 107.456 -DE/DX = 0.0 ! ! A60 A(5,7,8) 88.7977 -DE/DX = 0.0 ! ! A61 A(5,7,17) 77.7859 -DE/DX = 0.0 ! ! A62 A(5,7,22) 158.1036 -DE/DX = 0.0 ! ! A63 A(8,7,17) 109.9447 -DE/DX = 0.0 ! ! A64 A(8,7,22) 109.0782 -DE/DX = 0.0 ! ! A65 A(17,7,22) 106.4388 -DE/DX = 0.0 ! ! A66 A(4,8,7) 113.5599 -DE/DX = 0.0 ! ! A67 A(4,8,18) 110.0826 -DE/DX = 0.0 ! ! A68 A(4,8,23) 107.456 -DE/DX = 0.0 ! ! A69 A(6,8,7) 88.7976 -DE/DX = 0.0 ! ! A70 A(6,8,18) 77.786 -DE/DX = 0.0 ! ! A71 A(6,8,23) 158.1036 -DE/DX = 0.0 ! ! A72 A(7,8,18) 109.9447 -DE/DX = 0.0 ! ! A73 A(7,8,23) 109.0782 -DE/DX = 0.0 ! ! A74 A(18,8,23) 106.4388 -DE/DX = 0.0 ! ! A75 A(5,9,10) 109.0179 -DE/DX = 0.0 ! ! A76 A(5,9,15) 134.7616 -DE/DX = 0.0 ! ! A77 A(10,9,15) 116.2183 -DE/DX = 0.0 ! ! A78 A(9,10,11) 107.9643 -DE/DX = 0.0 ! ! A79 A(6,11,10) 109.0179 -DE/DX = 0.0 ! ! A80 A(6,11,12) 134.7616 -DE/DX = 0.0 ! ! A81 A(10,11,12) 116.2183 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 33.6771 -DE/DX = 0.0 ! ! D2 D(7,1,2,21) -156.0385 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) -68.7322 -DE/DX = 0.0 ! ! D4 D(14,1,2,21) 101.5522 -DE/DX = 0.0 ! ! D5 D(16,1,2,3) -169.2273 -DE/DX = 0.0 ! ! D6 D(16,1,2,21) 1.0571 -DE/DX = 0.0 ! ! D7 D(2,1,7,8) -32.2119 -DE/DX = 0.0 ! ! D8 D(2,1,7,17) -155.9673 -DE/DX = 0.0 ! ! D9 D(2,1,7,22) 88.513 -DE/DX = 0.0 ! ! D10 D(14,1,7,8) 92.8517 -DE/DX = 0.0 ! ! D11 D(14,1,7,17) -30.9036 -DE/DX = 0.0 ! ! D12 D(14,1,7,22) -146.4234 -DE/DX = 0.0 ! ! D13 D(16,1,7,8) 169.8702 -DE/DX = 0.0 ! ! D14 D(16,1,7,17) 46.1149 -DE/DX = 0.0 ! ! D15 D(16,1,7,22) -69.4049 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D17 D(1,2,3,6) 46.4013 -DE/DX = 0.0 ! ! D18 D(1,2,3,20) 170.325 -DE/DX = 0.0 ! ! D19 D(5,2,3,4) -46.4013 -DE/DX = 0.0 ! ! D20 D(5,2,3,6) 0.0 -DE/DX = 0.0 ! ! D21 D(5,2,3,20) 123.9237 -DE/DX = 0.0 ! ! D22 D(21,2,3,4) -170.325 -DE/DX = 0.0 ! ! D23 D(21,2,3,6) -123.9237 -DE/DX = 0.0 ! ! D24 D(21,2,3,20) 0.0 -DE/DX = 0.0 ! ! D25 D(3,2,5,6) 0.0 -DE/DX = 0.0 ! ! D26 D(3,2,5,7) 91.5576 -DE/DX = 0.0 ! ! D27 D(3,2,5,9) -107.207 -DE/DX = 0.0 ! ! D28 D(3,2,5,14) 132.4338 -DE/DX = 0.0 ! ! D29 D(3,2,5,16) 155.4591 -DE/DX = 0.0 ! ! D30 D(21,2,5,6) 125.2382 -DE/DX = 0.0 ! ! D31 D(21,2,5,7) -143.2043 -DE/DX = 0.0 ! ! D32 D(21,2,5,9) 18.0312 -DE/DX = 0.0 ! ! D33 D(21,2,5,14) -102.3281 -DE/DX = 0.0 ! ! D34 D(21,2,5,16) -79.3028 -DE/DX = 0.0 ! ! D35 D(2,3,4,8) -33.6771 -DE/DX = 0.0 ! ! D36 D(2,3,4,13) 68.7322 -DE/DX = 0.0 ! ! D37 D(2,3,4,19) 169.2273 -DE/DX = 0.0 ! ! D38 D(20,3,4,8) 156.0385 -DE/DX = 0.0 ! ! D39 D(20,3,4,13) -101.5522 -DE/DX = 0.0 ! ! D40 D(20,3,4,19) -1.0571 -DE/DX = 0.0 ! ! D41 D(2,3,6,5) 0.0 -DE/DX = 0.0 ! ! D42 D(2,3,6,8) -91.5576 -DE/DX = 0.0 ! ! D43 D(2,3,6,11) 107.207 -DE/DX = 0.0 ! ! D44 D(2,3,6,13) -132.4337 -DE/DX = 0.0 ! ! D45 D(2,3,6,19) -155.4591 -DE/DX = 0.0 ! ! D46 D(20,3,6,5) -125.2382 -DE/DX = 0.0 ! ! D47 D(20,3,6,8) 143.2043 -DE/DX = 0.0 ! ! D48 D(20,3,6,11) -18.0312 -DE/DX = 0.0 ! ! D49 D(20,3,6,13) 102.3281 -DE/DX = 0.0 ! ! D50 D(20,3,6,19) 79.3028 -DE/DX = 0.0 ! ! D51 D(3,4,8,7) 32.212 -DE/DX = 0.0 ! ! D52 D(3,4,8,18) 155.9673 -DE/DX = 0.0 ! ! D53 D(3,4,8,23) -88.5129 -DE/DX = 0.0 ! ! D54 D(13,4,8,7) -92.8516 -DE/DX = 0.0 ! ! D55 D(13,4,8,18) 30.9037 -DE/DX = 0.0 ! ! D56 D(13,4,8,23) 146.4235 -DE/DX = 0.0 ! ! D57 D(19,4,8,7) -169.8702 -DE/DX = 0.0 ! ! D58 D(19,4,8,18) -46.1148 -DE/DX = 0.0 ! ! D59 D(19,4,8,23) 69.405 -DE/DX = 0.0 ! ! D60 D(1,5,6,3) -25.5457 -DE/DX = 0.0 ! ! D61 D(1,5,6,4) 0.0 -DE/DX = 0.0 ! ! D62 D(1,5,6,8) 29.1434 -DE/DX = 0.0 ! ! D63 D(1,5,6,11) -106.7221 -DE/DX = 0.0 ! ! D64 D(1,5,6,13) 101.5444 -DE/DX = 0.0 ! ! D65 D(1,5,6,19) -0.4765 -DE/DX = 0.0 ! ! D66 D(2,5,6,3) 0.0 -DE/DX = 0.0 ! ! D67 D(2,5,6,4) 25.5456 -DE/DX = 0.0 ! ! D68 D(2,5,6,8) 54.689 -DE/DX = 0.0 ! ! D69 D(2,5,6,11) -81.1765 -DE/DX = 0.0 ! ! D70 D(2,5,6,13) 127.09 -DE/DX = 0.0 ! ! D71 D(2,5,6,19) 25.0692 -DE/DX = 0.0 ! ! D72 D(7,5,6,3) -54.6891 -DE/DX = 0.0 ! ! D73 D(7,5,6,4) -29.1434 -DE/DX = 0.0 ! ! D74 D(7,5,6,8) 0.0 -DE/DX = 0.0 ! ! D75 D(7,5,6,11) -135.8655 -DE/DX = 0.0 ! ! D76 D(7,5,6,13) 72.401 -DE/DX = 0.0 ! ! D77 D(7,5,6,19) -29.6199 -DE/DX = 0.0 ! ! D78 D(9,5,6,3) 81.1765 -DE/DX = 0.0 ! ! D79 D(9,5,6,4) 106.7221 -DE/DX = 0.0 ! ! D80 D(9,5,6,8) 135.8655 -DE/DX = 0.0 ! ! D81 D(9,5,6,11) 0.0 -DE/DX = 0.0 ! ! D82 D(9,5,6,13) -151.7335 -DE/DX = 0.0 ! ! D83 D(9,5,6,19) 106.2456 -DE/DX = 0.0 ! ! D84 D(14,5,6,3) -127.0901 -DE/DX = 0.0 ! ! D85 D(14,5,6,4) -101.5444 -DE/DX = 0.0 ! ! D86 D(14,5,6,8) -72.401 -DE/DX = 0.0 ! ! D87 D(14,5,6,11) 151.7335 -DE/DX = 0.0 ! ! D88 D(14,5,6,13) 0.0 -DE/DX = 0.0 ! ! D89 D(14,5,6,19) -102.0209 -DE/DX = 0.0 ! ! D90 D(16,5,6,3) -25.0692 -DE/DX = 0.0 ! ! D91 D(16,5,6,4) 0.4764 -DE/DX = 0.0 ! ! D92 D(16,5,6,8) 29.6199 -DE/DX = 0.0 ! ! D93 D(16,5,6,11) -106.2457 -DE/DX = 0.0 ! ! D94 D(16,5,6,13) 102.0208 -DE/DX = 0.0 ! ! D95 D(16,5,6,19) 0.0 -DE/DX = 0.0 ! ! D96 D(2,5,7,8) -89.0026 -DE/DX = 0.0 ! ! D97 D(2,5,7,17) 160.2876 -DE/DX = 0.0 ! ! D98 D(2,5,7,22) 56.5288 -DE/DX = 0.0 ! ! D99 D(6,5,7,8) 0.0 -DE/DX = 0.0 ! ! D100 D(6,5,7,17) -110.7097 -DE/DX = 0.0 ! ! D101 D(6,5,7,22) 145.5315 -DE/DX = 0.0 ! ! D102 D(9,5,7,8) -114.7279 -DE/DX = 0.0 ! ! D103 D(9,5,7,17) 134.5623 -DE/DX = 0.0 ! ! D104 D(9,5,7,22) 30.8035 -DE/DX = 0.0 ! ! D105 D(14,5,7,8) 127.2186 -DE/DX = 0.0 ! ! D106 D(14,5,7,17) 16.5088 -DE/DX = 0.0 ! ! D107 D(14,5,7,22) -87.25 -DE/DX = 0.0 ! ! D108 D(16,5,7,8) -151.4308 -DE/DX = 0.0 ! ! D109 D(16,5,7,17) 97.8595 -DE/DX = 0.0 ! ! D110 D(16,5,7,22) -5.8994 -DE/DX = 0.0 ! ! D111 D(1,5,9,10) 111.6815 -DE/DX = 0.0 ! ! D112 D(1,5,9,15) -68.9004 -DE/DX = 0.0 ! ! D113 D(2,5,9,10) 86.9624 -DE/DX = 0.0 ! ! D114 D(2,5,9,15) -93.6196 -DE/DX = 0.0 ! ! D115 D(6,5,9,10) -0.3243 -DE/DX = 0.0 ! ! D116 D(6,5,9,15) 179.0937 -DE/DX = 0.0 ! ! D117 D(7,5,9,10) 107.9457 -DE/DX = 0.0 ! ! D118 D(7,5,9,15) -72.6362 -DE/DX = 0.0 ! ! D119 D(14,5,9,10) -153.9738 -DE/DX = 0.0 ! ! D120 D(14,5,9,15) 25.4443 -DE/DX = 0.0 ! ! D121 D(16,5,9,10) 134.8947 -DE/DX = 0.0 ! ! D122 D(16,5,9,15) -45.6872 -DE/DX = 0.0 ! ! D123 D(3,6,8,7) 89.0027 -DE/DX = 0.0 ! ! D124 D(3,6,8,18) -160.2876 -DE/DX = 0.0 ! ! D125 D(3,6,8,23) -56.5286 -DE/DX = 0.0 ! ! D126 D(5,6,8,7) 0.0 -DE/DX = 0.0 ! ! D127 D(5,6,8,18) 110.7098 -DE/DX = 0.0 ! ! D128 D(5,6,8,23) -145.5312 -DE/DX = 0.0 ! ! D129 D(11,6,8,7) 114.728 -DE/DX = 0.0 ! ! D130 D(11,6,8,18) -134.5623 -DE/DX = 0.0 ! ! D131 D(11,6,8,23) -30.8033 -DE/DX = 0.0 ! ! D132 D(13,6,8,7) -127.2185 -DE/DX = 0.0 ! ! D133 D(13,6,8,18) -16.5088 -DE/DX = 0.0 ! ! D134 D(13,6,8,23) 87.2502 -DE/DX = 0.0 ! ! D135 D(19,6,8,7) 151.4309 -DE/DX = 0.0 ! ! D136 D(19,6,8,18) -97.8594 -DE/DX = 0.0 ! ! D137 D(19,6,8,23) 5.8996 -DE/DX = 0.0 ! ! D138 D(3,6,11,10) -86.9623 -DE/DX = 0.0 ! ! D139 D(3,6,11,12) 93.6196 -DE/DX = 0.0 ! ! D140 D(4,6,11,10) -111.6815 -DE/DX = 0.0 ! ! D141 D(4,6,11,12) 68.9004 -DE/DX = 0.0 ! ! D142 D(5,6,11,10) 0.3243 -DE/DX = 0.0 ! ! D143 D(5,6,11,12) -179.0937 -DE/DX = 0.0 ! ! D144 D(8,6,11,10) -107.9457 -DE/DX = 0.0 ! ! D145 D(8,6,11,12) 72.6362 -DE/DX = 0.0 ! ! D146 D(13,6,11,10) 153.9738 -DE/DX = 0.0 ! ! D147 D(13,6,11,12) -25.4443 -DE/DX = 0.0 ! ! D148 D(19,6,11,10) -134.8947 -DE/DX = 0.0 ! ! D149 D(19,6,11,12) 45.6872 -DE/DX = 0.0 ! ! D150 D(1,7,8,4) -0.0001 -DE/DX = 0.0 ! ! D151 D(1,7,8,6) -47.2882 -DE/DX = 0.0 ! ! D152 D(1,7,8,18) -123.8304 -DE/DX = 0.0 ! ! D153 D(1,7,8,23) 119.8072 -DE/DX = 0.0 ! ! D154 D(5,7,8,4) 47.2881 -DE/DX = 0.0 ! ! D155 D(5,7,8,6) 0.0 -DE/DX = 0.0 ! ! D156 D(5,7,8,18) -76.5423 -DE/DX = 0.0 ! ! D157 D(5,7,8,23) 167.0954 -DE/DX = 0.0 ! ! D158 D(17,7,8,4) 123.8303 -DE/DX = 0.0 ! ! D159 D(17,7,8,6) 76.5422 -DE/DX = 0.0 ! ! D160 D(17,7,8,18) -0.0001 -DE/DX = 0.0 ! ! D161 D(17,7,8,23) -116.3624 -DE/DX = 0.0 ! ! D162 D(22,7,8,4) -119.8073 -DE/DX = 0.0 ! ! D163 D(22,7,8,6) -167.0954 -DE/DX = 0.0 ! ! D164 D(22,7,8,18) 116.3623 -DE/DX = 0.0 ! ! D165 D(22,7,8,23) -0.0001 -DE/DX = 0.0 ! ! D166 D(5,9,10,11) 0.5275 -DE/DX = 0.0 ! ! D167 D(15,9,10,11) -179.012 -DE/DX = 0.0 ! ! D168 D(9,10,11,6) -0.5275 -DE/DX = 0.0 ! ! D169 D(9,10,11,12) 179.0119 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.316153 1.357272 0.281172 2 6 0 -0.879812 0.698284 1.428314 3 6 0 -0.880000 -0.698957 1.427960 4 6 0 -1.316518 -1.357246 0.280483 5 6 0 0.288514 0.704370 -1.012923 6 6 0 0.288324 -0.704119 -1.013281 7 6 0 -2.399425 0.761852 -0.551704 8 6 0 -2.399630 -0.761113 -0.552089 9 6 0 1.463697 1.139379 -0.208240 10 8 0 2.142893 -0.000448 0.265741 11 6 0 1.463390 -1.139852 -0.208818 12 8 0 1.940151 -2.219950 0.100820 13 1 0 -0.117017 -1.348561 -1.797429 14 1 0 -0.116654 1.349319 -1.796744 15 8 0 1.940749 2.219191 0.101946 16 1 0 -1.164021 2.444295 0.178969 17 1 0 -2.330887 1.144986 -1.604491 18 1 0 -2.331197 -1.143732 -1.605070 19 1 0 -1.164677 -2.444258 0.177730 20 1 0 -0.397888 -1.254998 2.246359 21 1 0 -0.397552 1.253781 2.246995 22 1 0 -3.381623 1.129962 -0.141921 23 1 0 -3.381927 -1.129166 -0.142492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393052 0.000000 3 C 2.394458 1.397242 0.000000 4 C 2.714517 2.394458 1.393052 0.000000 5 C 2.162387 2.706412 3.048387 2.915354 0.000000 6 C 2.915354 3.048387 2.706412 2.162387 1.408489 7 C 1.490531 2.496745 2.891658 2.521071 2.727827 8 C 2.521071 2.891658 2.496745 1.490531 3.096147 9 C 2.831001 2.892215 3.398462 3.768498 1.489229 10 O 3.715998 3.313088 3.313088 3.715998 2.360185 11 C 3.768498 3.398462 2.892215 2.831001 2.329823 12 O 4.840719 4.269722 3.468137 3.373786 3.538358 13 H 3.616633 3.895747 3.377463 2.399291 2.234822 14 H 2.399291 3.377463 3.895748 3.616634 1.092929 15 O 3.373787 3.468137 4.269722 4.840719 2.503497 16 H 1.102366 2.165685 3.394213 3.805953 2.560821 17 H 2.151853 3.391617 3.834183 3.292907 2.721279 18 H 3.292908 3.834184 3.391618 2.151853 3.260215 19 H 3.805953 3.394213 2.165685 1.102366 3.666508 20 H 3.395457 2.171810 1.100631 2.172326 3.864349 21 H 2.172326 1.100631 2.171810 3.395457 3.376330 22 H 2.120576 2.985137 3.473844 3.260259 3.796008 23 H 3.260258 3.473843 2.985136 2.120576 4.194239 6 7 8 9 10 6 C 0.000000 7 C 3.096146 0.000000 8 C 2.727828 1.522966 0.000000 9 C 2.329823 3.896691 4.319189 0.000000 10 O 2.360185 4.677817 4.677817 1.408961 0.000000 11 C 1.489229 4.319189 3.896691 2.279232 1.408961 12 O 2.503497 5.305549 4.624738 3.406995 2.234835 13 H 1.092929 3.348889 2.665762 3.348734 3.343840 14 H 2.234822 2.665762 3.348891 2.250540 3.343840 15 O 3.538358 4.624738 5.305550 1.220568 2.234835 16 H 3.666508 2.211498 3.512239 2.959330 4.113391 17 H 3.260213 1.122430 2.178414 4.043318 4.982419 18 H 2.721280 2.178414 1.122430 4.643808 4.982420 19 H 2.560821 3.512239 2.211498 4.460917 4.113390 20 H 3.376330 3.987855 3.475947 3.901743 3.457212 21 H 3.864349 3.475947 3.987855 3.083101 3.457213 22 H 4.194238 1.126117 2.169957 4.845783 5.653697 23 H 3.796009 2.169957 1.126117 5.350765 5.653697 11 12 13 14 15 11 C 0.000000 12 O 1.220568 0.000000 13 H 2.250540 2.931656 0.000000 14 H 3.348734 4.535512 2.697879 0.000000 15 O 3.406995 4.439141 4.535512 2.931656 0.000000 16 H 4.460917 5.603318 4.403195 2.489859 3.113872 17 H 4.643806 5.698478 3.340093 2.231937 4.723634 18 H 4.043319 4.723634 2.231938 3.340096 5.698480 19 H 2.959330 3.113871 2.489859 4.403195 5.603318 20 H 3.083100 3.316760 4.054610 4.817493 4.705074 21 H 3.901743 4.705075 4.817493 4.054610 3.316761 22 H 5.350765 6.293021 4.420569 3.666958 5.438155 23 H 4.845783 5.438155 3.666959 4.420570 6.293021 16 17 18 19 20 16 H 0.000000 17 H 2.496100 0.000000 18 H 4.173612 2.288718 0.000000 19 H 4.888554 4.173611 2.496099 0.000000 20 H 4.306487 4.932084 4.310866 2.506298 0.000000 21 H 2.506298 4.310866 4.932084 4.306487 2.508779 22 H 2.597730 1.800939 2.900670 4.218065 4.504952 23 H 4.218064 2.900670 1.800939 2.597731 3.824517 21 22 23 21 H 0.000000 22 H 3.824517 0.000000 23 H 4.504950 2.259128 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 1.303469 -1.357259 0.296931 2 6 0 0.846098 -0.698621 1.436054 3 6 0 0.846098 0.698621 1.436054 4 6 0 1.303469 1.357259 0.296931 5 6 0 -0.277316 -0.704245 -1.026175 6 6 0 -0.277316 0.704244 -1.026175 7 6 0 2.401732 -0.761483 -0.515814 8 6 0 2.401732 0.761483 -0.515813 9 6 0 -1.466981 -1.139616 -0.243261 10 8 0 -2.154903 0.000000 0.218486 11 6 0 -1.466980 1.139616 -0.243261 12 8 0 -1.949483 2.219571 0.057863 13 1 0 0.142230 1.348939 -1.802605 14 1 0 0.142230 -1.348940 -1.802605 15 8 0 -1.949484 -2.219570 0.057864 16 1 0 1.153385 -2.444277 0.191686 17 1 0 2.352542 -1.144358 -1.569776 18 1 0 2.352544 1.144360 -1.569774 19 1 0 1.153385 2.444277 0.191687 20 1 0 0.349000 1.254389 2.245625 21 1 0 0.349000 -1.254390 2.245625 22 1 0 3.376310 -1.129564 -0.088202 23 1 0 3.376310 1.129563 -0.088200 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578004 0.8580968 0.6509529 ********************************************************************** 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 -- -1.55276 -1.45886 -1.44114 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19320 -1.18303 -0.96999 -0.89294 -0.87034 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 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -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 0.17502 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19772 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.083420 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.150354 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.150354 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.083420 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.206894 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.206894 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 4.140039 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.140039 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.678884 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.258664 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.678884 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.265265 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.826732 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.826732 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.265265 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.861276 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.909897 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.909897 19 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.861276 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.847285 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.847285 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.900622 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.900622 Mulliken atomic charges: 1 1 C -0.083420 2 C -0.150354 3 C -0.150354 4 C -0.083420 5 C -0.206894 6 C -0.206894 7 C -0.140039 8 C -0.140039 9 C 0.321116 10 O -0.258664 11 C 0.321116 12 O -0.265265 13 H 0.173268 14 H 0.173268 15 O -0.265265 16 H 0.138724 17 H 0.090103 18 H 0.090103 19 H 0.138724 20 H 0.152715 21 H 0.152715 22 H 0.099378 23 H 0.099378 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055304 2 C 0.002361 3 C 0.002361 4 C 0.055304 5 C -0.033626 6 C -0.033626 7 C 0.049443 8 C 0.049443 9 C 0.321116 10 O -0.258664 11 C 0.321116 12 O -0.265265 15 O -0.265265 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.066518 2 C -0.188995 3 C -0.188996 4 C -0.066518 5 C -0.150691 6 C -0.150691 7 C -0.041900 8 C -0.041900 9 C 1.115000 10 O -0.809748 11 C 1.115000 12 O -0.711024 13 H 0.116794 14 H 0.116794 15 O -0.711024 16 H 0.098173 17 H 0.036084 18 H 0.036084 19 H 0.098173 20 H 0.147450 21 H 0.147450 22 H 0.050500 23 H 0.050500 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.031655 2 C -0.041546 3 C -0.041546 4 C 0.031655 5 C -0.033896 6 C -0.033897 7 C 0.044684 8 C 0.044684 9 C 1.115000 10 O -0.809748 11 C 1.115000 12 O -0.711024 13 H 0.000000 14 H 0.000000 15 O -0.711024 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8572 Y= 0.0000 Z= -1.9278 Tot= 6.1663 N-N= 4.686221633706D+02 E-N=-8.394477302334D+02 KE=-4.711706140880D+01 Exact polarizability: 98.589 0.000 121.594 0.849 0.000 82.628 Approx polarizability: 66.325 0.000 116.029 0.815 0.000 72.225 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -806.3859 -1.5408 -1.3460 -0.3840 -0.0104 0.5231 Low frequencies --- 1.5137 62.4316 111.7387 ****** 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 -- -806.3859 62.4316 111.7387 Red. masses -- 6.7021 4.3327 6.8013 Frc consts -- 2.5677 0.0099 0.0500 IR Inten -- 71.5725 1.5333 3.4381 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 0.02 -0.09 -0.06 -0.06 0.16 0.06 0.27 0.00 0.11 3 6 0.02 0.09 -0.06 0.06 0.16 -0.06 0.27 0.00 0.11 4 6 0.24 0.07 0.25 0.09 0.03 -0.12 0.13 0.00 0.05 5 6 -0.23 0.12 -0.23 0.02 0.06 -0.03 0.01 0.00 0.17 6 6 -0.23 -0.12 -0.23 -0.02 0.06 0.03 0.01 0.00 0.17 7 6 -0.01 0.00 0.00 -0.01 -0.11 0.11 0.04 0.00 -0.07 8 6 -0.01 0.00 0.00 0.01 -0.11 -0.11 0.04 0.00 -0.07 9 6 -0.02 0.00 0.01 0.02 -0.02 -0.08 -0.11 0.00 -0.01 10 8 -0.02 0.00 0.03 0.00 -0.07 0.00 -0.17 0.00 -0.10 11 6 -0.02 0.00 0.01 -0.02 -0.02 0.08 -0.11 0.00 -0.01 12 8 0.01 0.00 0.00 -0.03 -0.05 0.19 -0.20 -0.01 -0.15 13 1 0.28 0.12 0.26 -0.09 0.10 0.03 0.04 -0.01 0.17 14 1 0.28 -0.12 0.26 0.09 0.10 -0.03 0.04 0.01 0.17 15 8 0.01 0.00 0.00 0.03 -0.05 -0.19 -0.20 0.01 -0.15 16 1 0.06 -0.02 0.03 -0.18 0.04 0.19 0.12 0.00 0.07 17 1 -0.08 -0.01 0.01 0.07 -0.27 0.17 -0.06 0.00 -0.06 18 1 -0.08 0.01 0.01 -0.07 -0.27 -0.17 -0.06 0.00 -0.06 19 1 0.06 0.02 0.03 0.18 0.04 -0.19 0.12 0.00 0.07 20 1 -0.22 -0.05 -0.10 0.11 0.27 -0.09 0.38 0.00 0.17 21 1 -0.22 0.05 -0.10 -0.11 0.27 0.09 0.38 0.00 0.17 22 1 0.04 0.02 -0.08 -0.06 -0.07 0.25 0.09 0.00 -0.17 23 1 0.04 -0.02 -0.08 0.06 -0.07 -0.25 0.09 0.00 -0.17 4 5 6 A A A Frequencies -- 113.6033 166.3794 188.0490 Red. masses -- 7.1834 15.5206 2.2253 Frc consts -- 0.0546 0.2531 0.0464 IR Inten -- 0.2325 0.9929 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 0.07 0.08 0.04 -0.05 0.00 -0.01 0.02 -0.08 0.00 3 6 -0.07 0.08 -0.04 -0.05 0.00 -0.01 -0.02 -0.08 0.00 4 6 -0.11 0.07 -0.06 -0.02 0.00 -0.01 -0.09 -0.05 -0.03 5 6 -0.02 -0.18 0.05 0.00 0.00 -0.02 0.01 0.02 0.00 6 6 0.02 -0.18 -0.05 0.00 0.00 -0.02 -0.01 0.02 0.00 7 6 0.02 0.14 -0.02 -0.01 0.00 0.02 0.13 0.01 0.12 8 6 -0.02 0.14 0.02 -0.01 0.00 0.02 -0.13 0.01 -0.12 9 6 -0.11 -0.08 -0.02 0.07 0.00 0.08 0.01 0.03 0.00 10 8 0.00 -0.01 0.00 0.44 0.00 0.64 0.00 0.03 0.00 11 6 0.11 -0.08 0.02 0.07 0.00 0.08 -0.01 0.03 0.00 12 8 0.32 -0.02 0.15 -0.21 -0.01 -0.36 0.01 0.04 0.01 13 1 0.02 -0.26 -0.12 -0.04 0.00 -0.04 -0.06 0.02 -0.04 14 1 -0.02 -0.26 0.12 -0.04 0.00 -0.04 0.06 0.02 0.04 15 8 -0.32 -0.02 -0.15 -0.21 0.01 -0.36 -0.01 0.04 -0.01 16 1 0.24 0.05 0.13 -0.01 0.00 -0.01 0.11 -0.05 -0.03 17 1 -0.06 0.16 -0.02 0.01 0.00 0.02 0.38 -0.17 0.18 18 1 0.06 0.16 0.02 0.01 0.00 0.02 -0.38 -0.17 -0.18 19 1 -0.24 0.05 -0.13 -0.01 0.00 -0.01 -0.11 -0.05 0.03 20 1 -0.15 0.07 -0.08 -0.07 0.00 -0.03 0.00 -0.09 0.02 21 1 0.15 0.07 0.08 -0.07 0.00 -0.03 0.00 -0.09 -0.02 22 1 0.07 0.16 -0.12 -0.01 0.00 0.04 0.11 0.24 0.37 23 1 -0.07 0.16 0.12 -0.01 0.00 0.04 -0.11 0.24 -0.37 7 8 9 A A A Frequencies -- 221.7806 241.4430 340.3415 Red. masses -- 4.0734 3.2214 3.0427 Frc consts -- 0.1180 0.1106 0.2077 IR Inten -- 4.6957 0.6168 0.4191 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 -0.09 0.00 -0.17 0.12 -0.02 0.08 -0.15 0.00 -0.05 3 6 -0.09 0.00 -0.17 -0.12 -0.02 -0.08 -0.15 0.00 -0.05 4 6 0.10 0.00 -0.09 -0.16 -0.08 -0.15 0.08 0.03 0.07 5 6 -0.02 0.00 0.07 0.00 0.07 -0.01 0.09 0.00 0.14 6 6 -0.02 0.00 0.07 0.00 0.07 0.01 0.09 0.00 0.14 7 6 0.22 0.00 0.07 -0.02 -0.07 -0.06 -0.07 0.00 -0.11 8 6 0.22 0.00 0.07 0.02 -0.07 0.06 -0.07 0.00 -0.11 9 6 -0.05 0.00 0.05 0.03 0.05 -0.02 0.04 0.00 0.06 10 8 -0.07 0.00 0.02 0.00 0.03 0.00 -0.03 0.00 -0.03 11 6 -0.05 0.00 0.05 -0.03 0.05 0.02 0.04 0.00 0.06 12 8 -0.10 -0.02 0.05 -0.05 0.03 0.04 0.03 0.02 -0.04 13 1 -0.04 -0.01 0.05 -0.08 0.06 -0.05 0.07 0.00 0.13 14 1 -0.04 0.01 0.05 0.08 0.06 0.05 0.07 0.00 0.13 15 8 -0.10 0.02 0.05 0.05 0.03 -0.04 0.03 -0.02 -0.04 16 1 0.14 0.00 -0.11 0.16 -0.08 0.20 0.21 -0.06 0.15 17 1 0.36 0.00 0.06 -0.28 0.01 -0.08 -0.28 0.01 -0.11 18 1 0.36 0.00 0.06 0.28 0.01 0.08 -0.28 -0.01 -0.11 19 1 0.14 0.00 -0.11 -0.16 -0.08 -0.20 0.21 0.06 0.15 20 1 -0.24 0.00 -0.26 -0.24 0.00 -0.17 -0.31 0.00 -0.14 21 1 -0.24 0.00 -0.26 0.24 0.00 0.17 -0.31 0.00 -0.14 22 1 0.15 -0.01 0.22 0.09 -0.13 -0.35 0.03 0.00 -0.33 23 1 0.15 0.01 0.22 -0.09 -0.13 0.35 0.03 0.00 -0.33 10 11 12 A A A Frequencies -- 392.2925 447.5279 492.3748 Red. masses -- 10.8463 7.7056 2.1132 Frc consts -- 0.9834 0.9093 0.3018 IR Inten -- 18.4977 0.2209 0.3116 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 0.04 0.00 -0.03 0.03 -0.02 0.00 0.17 -0.01 0.08 3 6 0.04 0.00 -0.03 -0.03 -0.02 0.00 -0.17 -0.01 -0.08 4 6 -0.03 -0.01 -0.06 0.06 0.00 0.07 0.09 0.03 0.06 5 6 -0.17 0.02 0.10 0.20 -0.02 0.32 0.00 0.01 -0.02 6 6 -0.17 -0.02 0.10 -0.20 -0.02 -0.32 0.00 0.01 0.02 7 6 0.05 0.00 0.05 0.00 -0.04 -0.03 -0.01 -0.01 0.01 8 6 0.05 0.00 0.05 0.00 -0.04 0.03 0.01 -0.01 -0.01 9 6 -0.14 0.01 0.11 0.13 0.08 0.29 0.00 -0.01 -0.02 10 8 -0.25 0.00 0.15 0.00 0.07 0.00 0.00 -0.01 0.00 11 6 -0.14 -0.01 0.11 -0.13 0.08 -0.29 0.00 -0.01 0.02 12 8 0.32 0.28 -0.22 -0.03 -0.01 0.16 0.01 0.00 -0.02 13 1 -0.20 0.01 0.11 -0.09 -0.18 -0.37 0.03 0.05 0.07 14 1 -0.20 -0.01 0.11 0.09 -0.18 0.37 -0.03 0.05 -0.07 15 8 0.32 -0.28 -0.22 0.03 -0.01 -0.16 -0.01 0.00 0.02 16 1 -0.10 0.02 -0.12 -0.02 -0.02 -0.02 -0.13 0.03 -0.06 17 1 0.17 -0.01 0.05 0.03 -0.01 -0.04 0.14 -0.04 0.02 18 1 0.17 0.01 0.05 -0.03 -0.01 0.04 -0.14 -0.04 -0.02 19 1 -0.10 -0.02 -0.12 0.02 -0.02 0.02 0.13 0.03 0.06 20 1 0.07 0.00 -0.01 -0.10 -0.06 -0.02 -0.53 -0.06 -0.26 21 1 0.07 0.00 -0.01 0.10 -0.06 0.02 0.53 -0.06 0.26 22 1 -0.01 0.00 0.18 -0.02 -0.08 -0.01 -0.09 -0.01 0.19 23 1 -0.01 0.00 0.18 0.02 -0.08 0.01 0.09 -0.01 -0.19 13 14 15 A A A Frequencies -- 549.6574 583.1999 600.5821 Red. masses -- 6.4142 5.5391 5.4332 Frc consts -- 1.1418 1.1100 1.1547 IR Inten -- 11.8653 0.8281 0.7992 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 0.01 0.06 -0.06 0.10 0.18 -0.17 -0.11 0.02 0.19 3 6 -0.01 0.06 0.06 -0.10 0.18 0.17 -0.11 -0.02 0.19 4 6 -0.04 0.02 0.04 -0.09 0.06 0.12 0.05 -0.31 0.02 5 6 0.19 0.13 -0.01 -0.06 -0.05 -0.02 -0.04 -0.01 -0.05 6 6 -0.19 0.13 0.01 0.06 -0.05 0.02 -0.04 0.01 -0.05 7 6 0.06 -0.09 -0.06 0.18 -0.20 -0.12 0.15 0.03 -0.11 8 6 -0.06 -0.09 0.06 -0.18 -0.20 0.12 0.15 -0.03 -0.11 9 6 0.23 -0.13 -0.04 -0.09 0.04 0.00 -0.07 0.00 -0.08 10 8 0.00 -0.20 0.00 0.00 0.06 0.00 0.01 0.00 0.06 11 6 -0.23 -0.13 0.04 0.09 0.04 0.00 -0.07 0.00 -0.08 12 8 0.19 0.09 -0.09 -0.05 -0.03 0.02 0.02 0.01 0.02 13 1 -0.32 0.33 0.11 0.12 -0.09 0.01 -0.06 0.00 -0.06 14 1 0.32 0.33 -0.11 -0.12 -0.09 -0.01 -0.06 0.00 -0.06 15 8 -0.19 0.09 0.09 0.05 -0.03 -0.02 0.02 -0.01 0.02 16 1 -0.03 0.02 0.02 -0.06 0.06 0.06 0.07 0.30 0.00 17 1 0.05 -0.05 -0.07 0.28 -0.17 -0.12 -0.11 -0.03 -0.08 18 1 -0.05 -0.05 0.07 -0.28 -0.17 0.12 -0.11 0.03 -0.08 19 1 0.03 0.02 -0.02 0.06 0.06 -0.06 0.07 -0.30 0.00 20 1 0.05 0.02 0.12 -0.09 0.04 0.26 -0.15 0.19 0.01 21 1 -0.05 0.02 -0.12 0.09 0.04 -0.26 -0.15 -0.19 0.01 22 1 0.08 -0.10 -0.12 0.19 -0.14 -0.08 0.16 -0.13 -0.28 23 1 -0.08 -0.10 0.12 -0.19 -0.14 0.08 0.16 0.13 -0.28 16 17 18 A A A Frequencies -- 677.8534 698.3406 732.3189 Red. masses -- 7.2713 12.1320 5.9005 Frc consts -- 1.9685 3.4859 1.8644 IR Inten -- 6.6280 1.3980 5.9369 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 -0.01 -0.01 0.05 0.00 0.00 0.01 0.01 0.00 0.01 3 6 -0.01 0.01 0.05 0.00 0.00 0.01 -0.01 0.00 -0.01 4 6 -0.03 -0.11 -0.02 0.00 -0.02 0.00 -0.03 0.01 -0.02 5 6 -0.05 0.03 -0.11 -0.11 -0.03 0.04 -0.22 0.17 -0.11 6 6 -0.05 -0.03 -0.11 -0.11 0.03 0.04 0.22 0.17 0.11 7 6 0.02 0.01 -0.02 0.01 0.00 0.00 0.01 0.00 0.02 8 6 0.02 -0.01 -0.02 0.01 0.00 0.00 -0.01 0.00 -0.02 9 6 0.26 0.04 0.36 0.06 -0.39 0.06 0.09 -0.05 0.31 10 8 -0.13 0.00 -0.18 0.33 0.00 -0.26 0.00 -0.02 0.00 11 6 0.26 -0.04 0.36 0.06 0.39 0.06 -0.09 -0.05 -0.31 12 8 -0.05 -0.06 -0.09 -0.13 0.37 0.06 0.09 -0.10 0.03 13 1 -0.31 0.09 -0.15 0.01 -0.25 -0.13 0.41 0.19 0.20 14 1 -0.31 -0.09 -0.15 0.01 0.25 -0.13 -0.41 0.19 -0.20 15 8 -0.05 0.06 -0.09 -0.13 -0.37 0.06 -0.09 -0.10 -0.03 16 1 -0.21 0.15 -0.18 0.00 0.02 -0.02 -0.15 0.05 -0.12 17 1 0.03 -0.04 0.00 0.01 0.00 0.00 -0.02 -0.03 0.03 18 1 0.03 0.04 0.00 0.01 0.00 0.00 0.02 -0.03 -0.03 19 1 -0.21 -0.15 -0.18 0.00 -0.02 -0.02 0.15 0.05 0.12 20 1 -0.02 0.06 0.00 -0.01 0.01 0.00 -0.02 0.01 -0.01 21 1 -0.02 -0.06 0.00 -0.01 -0.01 0.00 0.02 0.01 0.01 22 1 -0.02 -0.01 0.04 0.00 0.00 0.00 0.02 0.02 0.01 23 1 -0.02 0.01 0.04 0.00 0.00 0.00 -0.02 0.02 -0.01 19 20 21 A A A Frequencies -- 773.3497 800.3256 801.8204 Red. masses -- 6.3595 1.2579 1.1393 Frc consts -- 2.2409 0.4747 0.4316 IR Inten -- 2.2954 0.9298 62.5579 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 0.00 -0.03 0.02 -0.01 0.01 -0.02 0.06 -0.01 0.01 3 6 0.00 -0.03 -0.02 -0.01 -0.01 -0.02 0.06 0.01 0.01 4 6 -0.02 0.02 -0.01 0.00 0.04 0.00 -0.01 0.00 0.00 5 6 -0.01 0.27 0.24 -0.01 -0.02 -0.02 0.01 0.01 0.03 6 6 0.01 0.27 -0.24 -0.01 0.02 -0.02 0.01 -0.01 0.03 7 6 0.02 -0.01 0.00 0.05 0.00 0.08 0.00 -0.01 0.02 8 6 -0.02 -0.01 0.00 0.05 0.00 0.08 0.00 0.01 0.02 9 6 -0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 -0.01 10 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 11 6 0.25 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 -0.01 12 8 0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.19 0.26 -0.34 -0.23 -0.03 -0.19 0.08 -0.01 0.06 14 1 0.19 0.26 0.34 -0.23 0.03 -0.19 0.08 0.01 0.06 15 8 -0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.13 0.05 -0.12 0.06 -0.05 0.03 -0.39 0.08 -0.27 17 1 -0.03 0.00 -0.01 -0.35 0.26 -0.02 -0.12 0.08 -0.01 18 1 0.03 0.00 0.01 -0.35 -0.26 -0.02 -0.12 -0.08 -0.01 19 1 0.13 0.05 0.12 0.06 0.05 0.03 -0.39 -0.08 -0.27 20 1 0.04 -0.03 0.01 0.12 -0.02 0.07 -0.40 -0.06 -0.22 21 1 -0.04 -0.03 -0.01 0.12 0.02 0.07 -0.40 0.06 -0.22 22 1 0.04 -0.01 -0.06 0.11 -0.24 -0.34 0.03 -0.07 -0.12 23 1 -0.04 -0.01 0.06 0.11 0.24 -0.34 0.03 0.07 -0.12 22 23 24 A A A Frequencies -- 879.6768 895.8289 974.0039 Red. masses -- 1.5251 1.1396 1.5957 Frc consts -- 0.6953 0.5388 0.8919 IR Inten -- 1.6594 15.7497 0.1912 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 -0.01 0.04 -0.08 -0.05 -0.01 -0.04 -0.10 -0.04 0.03 3 6 0.01 0.04 0.08 -0.05 0.01 -0.04 0.10 -0.04 -0.03 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 0.00 0.00 0.02 0.02 0.05 0.00 0.01 6 6 0.01 0.04 0.00 0.00 -0.02 0.02 -0.05 0.00 -0.01 7 6 -0.07 0.02 -0.01 0.02 0.00 0.01 0.07 -0.03 0.01 8 6 0.07 0.02 0.01 0.02 0.00 0.01 -0.07 -0.03 -0.01 9 6 -0.01 0.00 0.01 0.01 0.00 0.01 -0.02 0.00 0.00 10 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.02 0.00 11 6 0.01 0.00 -0.01 0.01 0.00 0.01 0.02 0.00 0.00 12 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 13 1 -0.02 0.06 0.00 0.35 0.09 0.31 0.30 0.15 0.31 14 1 0.02 0.06 0.00 0.35 -0.09 0.31 -0.30 0.15 -0.31 15 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 16 1 0.45 -0.18 0.37 -0.21 0.06 -0.19 0.32 0.01 0.14 17 1 0.12 0.02 -0.01 -0.06 0.09 -0.03 -0.09 -0.07 0.02 18 1 -0.12 0.02 0.01 -0.06 -0.09 -0.03 0.09 -0.07 -0.02 19 1 -0.45 -0.18 -0.37 -0.21 -0.06 -0.19 -0.32 0.01 -0.14 20 1 -0.17 0.01 -0.01 0.35 0.05 0.18 -0.22 -0.05 -0.21 21 1 0.17 0.01 0.01 0.35 -0.05 0.18 0.22 -0.05 0.21 22 1 -0.15 0.02 0.19 0.01 -0.11 -0.09 0.12 -0.03 -0.14 23 1 0.15 0.02 -0.19 0.01 0.11 -0.09 -0.12 -0.03 0.14 25 26 27 A A A Frequencies -- 980.7585 982.9025 995.1548 Red. masses -- 1.3121 1.4263 1.8998 Frc consts -- 0.7436 0.8119 1.1085 IR Inten -- 1.7849 6.1689 0.0641 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 0.05 0.00 0.00 0.11 -0.02 0.07 -0.04 -0.06 0.08 3 6 0.05 0.00 0.00 -0.11 -0.02 -0.07 0.04 -0.06 -0.08 4 6 -0.06 -0.04 -0.05 0.02 0.02 0.01 0.00 0.12 0.00 5 6 -0.01 0.00 -0.03 0.03 0.00 0.02 -0.06 0.01 -0.04 6 6 -0.01 0.00 -0.03 -0.03 0.00 -0.02 0.06 0.01 0.04 7 6 -0.01 0.03 0.03 -0.02 -0.01 -0.01 0.00 -0.04 -0.08 8 6 -0.01 -0.03 0.03 0.02 -0.01 0.01 0.00 -0.04 0.08 9 6 0.01 0.00 0.02 -0.01 0.00 0.00 0.02 0.00 0.01 10 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 11 6 0.01 0.00 0.02 0.01 0.00 0.00 -0.02 0.00 -0.01 12 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 1 0.24 0.18 0.27 0.22 0.11 0.22 -0.33 -0.15 -0.31 14 1 0.24 -0.18 0.27 -0.22 0.11 -0.22 0.33 -0.15 0.31 15 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 1 0.38 -0.05 0.23 0.20 -0.03 0.14 0.26 0.06 0.14 17 1 -0.05 0.18 -0.03 0.02 -0.03 0.00 0.24 -0.06 -0.08 18 1 -0.05 -0.18 -0.03 -0.02 -0.03 0.00 -0.24 -0.06 0.08 19 1 0.38 0.05 0.23 -0.20 -0.03 -0.14 -0.26 0.06 -0.14 20 1 -0.19 -0.01 -0.14 0.49 0.03 0.26 0.10 -0.08 -0.02 21 1 -0.19 0.01 -0.14 -0.49 0.03 -0.26 -0.10 -0.08 0.02 22 1 -0.07 -0.16 -0.01 -0.04 -0.01 0.06 -0.11 -0.13 0.14 23 1 -0.07 0.16 -0.01 0.04 -0.01 -0.06 0.11 -0.13 -0.14 28 29 30 A A A Frequencies -- 1058.7376 1060.3997 1071.3763 Red. masses -- 2.1779 1.6520 1.9842 Frc consts -- 1.4383 1.0944 1.3419 IR Inten -- 1.7683 2.3206 7.1400 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 0.01 -0.02 -0.02 0.05 0.00 -0.04 0.02 0.00 0.00 3 6 0.01 0.02 -0.02 -0.05 0.00 0.04 -0.02 0.00 0.00 4 6 0.07 -0.07 -0.02 0.04 0.04 0.04 0.04 -0.01 0.02 5 6 -0.03 0.01 0.05 -0.04 0.02 0.00 0.06 -0.03 -0.09 6 6 -0.03 -0.01 0.05 0.04 0.02 0.00 -0.06 -0.03 0.09 7 6 -0.10 0.14 0.07 0.01 -0.01 0.12 0.03 0.00 0.04 8 6 -0.10 -0.14 0.07 -0.01 -0.01 -0.12 -0.03 0.00 -0.04 9 6 0.01 0.01 -0.02 0.01 0.01 -0.01 -0.03 -0.03 0.05 10 8 0.03 0.00 -0.01 0.00 -0.06 0.00 0.00 0.16 0.00 11 6 0.01 -0.01 -0.02 -0.01 0.01 0.01 0.03 -0.03 -0.05 12 8 0.01 -0.03 -0.01 0.00 0.02 0.00 0.01 -0.06 0.00 13 1 -0.05 -0.20 -0.11 -0.06 -0.19 -0.22 -0.56 0.30 0.08 14 1 -0.05 0.20 -0.11 0.06 -0.19 0.22 0.56 0.30 -0.08 15 8 0.01 0.03 -0.01 0.00 0.02 0.00 -0.01 -0.06 0.00 16 1 0.25 0.09 -0.45 0.21 -0.01 0.08 0.04 -0.03 0.04 17 1 -0.08 0.18 0.04 -0.40 -0.13 0.16 -0.11 0.04 0.02 18 1 -0.08 -0.18 0.04 0.40 -0.13 -0.16 0.11 0.04 -0.02 19 1 0.25 -0.09 -0.45 -0.21 -0.01 -0.08 -0.04 -0.03 -0.04 20 1 0.09 0.16 -0.08 -0.03 -0.20 0.18 0.03 0.02 0.02 21 1 0.09 -0.16 -0.08 0.03 -0.20 -0.18 -0.03 0.02 -0.02 22 1 -0.08 0.17 0.08 0.11 -0.07 -0.20 0.09 0.00 -0.15 23 1 -0.08 -0.17 0.08 -0.11 -0.08 0.20 -0.09 0.00 0.15 31 32 33 A A A Frequencies -- 1094.0644 1099.5464 1099.6983 Red. masses -- 1.5995 2.3310 1.7799 Frc consts -- 1.1280 1.6604 1.2683 IR Inten -- 5.1847 7.7831 13.9640 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 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.05 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.05 4 6 0.03 0.00 0.00 0.00 0.00 0.00 0.10 -0.08 0.03 5 6 0.11 -0.03 -0.06 -0.12 -0.01 0.10 -0.04 0.02 -0.01 6 6 0.11 0.03 -0.06 -0.12 0.01 0.10 0.04 0.02 0.01 7 6 -0.03 0.03 0.02 0.01 -0.02 0.00 0.10 0.01 -0.02 8 6 -0.03 -0.03 0.02 0.01 0.02 0.00 -0.10 0.01 0.02 9 6 -0.03 -0.02 0.01 0.00 0.04 -0.03 0.00 0.01 0.00 10 8 -0.03 0.00 0.02 0.16 0.00 -0.10 0.00 -0.06 0.00 11 6 -0.03 0.02 0.01 0.00 -0.04 -0.03 0.00 0.01 0.00 12 8 -0.02 0.05 0.02 0.04 -0.06 -0.02 0.00 0.02 0.00 13 1 -0.27 0.55 0.16 -0.43 0.42 0.28 -0.01 -0.12 -0.14 14 1 -0.27 -0.55 0.16 -0.43 -0.42 0.28 0.01 -0.12 0.14 15 8 -0.02 -0.05 0.02 0.04 0.06 -0.02 0.00 0.02 0.00 16 1 -0.03 0.03 -0.16 -0.03 0.00 0.05 0.05 -0.11 0.16 17 1 -0.06 -0.05 0.05 -0.01 -0.03 0.01 0.08 0.25 -0.10 18 1 -0.06 0.05 0.05 -0.01 0.03 0.01 -0.08 0.25 0.10 19 1 -0.03 -0.03 -0.16 -0.03 0.00 0.05 -0.05 -0.11 -0.16 20 1 0.02 0.03 -0.01 0.00 -0.01 0.01 0.14 0.34 -0.19 21 1 0.02 -0.03 -0.01 0.00 0.01 0.01 -0.14 0.34 0.19 22 1 0.05 0.19 -0.01 -0.01 -0.03 0.03 0.23 0.18 -0.22 23 1 0.05 -0.19 -0.01 -0.01 0.03 0.03 -0.23 0.18 0.22 34 35 36 A A A Frequencies -- 1165.4637 1170.7369 1182.0129 Red. masses -- 1.2128 1.1503 1.2223 Frc consts -- 0.9706 0.9289 1.0062 IR Inten -- 1.6768 1.5630 0.7490 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 0.02 0.03 -0.04 0.00 0.01 0.00 0.01 0.02 -0.04 3 6 0.02 -0.03 -0.04 0.00 0.01 0.00 0.01 -0.02 -0.04 4 6 -0.01 -0.04 -0.02 -0.02 0.00 0.00 0.05 -0.04 0.01 5 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 6 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 7 6 0.00 0.00 0.05 0.04 0.00 0.07 -0.04 -0.02 0.02 8 6 0.00 0.00 0.05 -0.04 0.00 -0.07 -0.04 0.02 0.02 9 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.12 -0.06 0.03 0.03 0.00 0.01 -0.06 0.00 -0.04 14 1 0.12 0.06 0.03 -0.03 0.00 -0.01 -0.06 0.00 -0.04 15 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.05 0.03 0.19 0.09 0.00 -0.12 -0.28 0.05 0.34 17 1 -0.26 -0.35 0.19 0.05 0.41 -0.09 0.00 0.11 -0.03 18 1 -0.26 0.35 0.19 -0.05 0.41 0.09 0.00 -0.11 -0.03 19 1 -0.05 -0.03 0.19 -0.09 0.00 0.12 -0.28 -0.05 0.34 20 1 0.03 -0.01 -0.05 0.01 0.05 -0.02 0.13 0.38 -0.25 21 1 0.03 0.01 -0.05 -0.01 0.05 0.02 0.13 -0.38 -0.25 22 1 0.22 0.36 -0.16 -0.16 -0.51 0.07 -0.12 -0.14 0.11 23 1 0.22 -0.36 -0.16 0.16 -0.51 -0.07 -0.12 0.14 0.11 37 38 39 A A A Frequencies -- 1201.5385 1204.1034 1208.9261 Red. masses -- 1.4137 1.1495 3.0677 Frc consts -- 1.2025 0.9819 2.6416 IR Inten -- 1.1213 33.1057 234.0107 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 -0.05 0.07 -0.01 -0.02 0.00 0.00 -0.01 0.00 3 6 -0.02 0.05 0.07 0.01 -0.02 0.00 0.00 -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 -0.01 0.00 0.01 -0.01 -0.01 -0.01 0.05 0.02 6 6 -0.02 0.01 0.00 -0.01 -0.01 0.01 0.01 0.05 -0.02 7 6 0.02 -0.04 0.00 0.02 0.01 0.01 0.02 0.01 0.00 8 6 0.02 0.04 0.00 -0.02 0.01 -0.01 -0.02 0.01 0.00 9 6 0.00 0.00 0.00 -0.03 0.03 0.02 0.12 -0.14 -0.10 10 8 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.25 0.00 11 6 0.00 0.00 0.00 0.03 0.03 -0.02 -0.12 -0.14 0.10 12 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 -0.01 13 1 0.07 0.01 0.04 -0.04 0.08 0.06 0.33 -0.33 -0.16 14 1 0.07 -0.01 0.04 0.04 0.08 -0.06 -0.33 -0.33 0.16 15 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.04 0.01 16 1 0.14 -0.09 -0.15 -0.33 0.01 0.46 -0.18 0.00 0.31 17 1 0.02 -0.08 0.01 0.06 0.21 -0.06 0.02 0.13 -0.04 18 1 0.02 0.08 0.01 -0.06 0.21 0.06 -0.02 0.13 0.04 19 1 0.14 0.09 -0.15 0.33 0.01 -0.46 0.18 0.00 -0.31 20 1 0.04 0.56 -0.24 -0.06 -0.30 0.15 -0.02 -0.14 0.08 21 1 0.04 -0.56 -0.24 0.06 -0.30 -0.15 0.02 -0.14 -0.08 22 1 0.13 0.12 -0.13 0.01 -0.01 0.00 0.03 0.04 -0.01 23 1 0.13 -0.12 -0.13 -0.01 -0.01 0.00 -0.03 0.04 0.01 40 41 42 A A A Frequencies -- 1240.4244 1306.5492 1335.6765 Red. masses -- 1.1164 2.8470 1.3215 Frc consts -- 1.0121 2.8634 1.3891 IR Inten -- 2.6938 10.9640 0.0580 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 -0.01 0.01 0.02 0.00 -0.01 -0.01 0.01 -0.06 -0.04 3 6 -0.01 -0.01 0.02 0.00 -0.01 0.01 -0.01 -0.06 0.04 4 6 0.00 0.02 -0.01 -0.02 0.00 0.00 -0.05 0.02 0.06 5 6 -0.02 -0.01 0.00 0.19 0.08 -0.16 -0.01 -0.01 0.01 6 6 -0.02 0.01 0.00 -0.19 0.08 0.16 0.01 -0.01 -0.01 7 6 0.00 0.05 0.00 -0.01 0.00 0.00 0.01 0.04 0.00 8 6 0.00 -0.05 0.00 0.01 0.00 0.00 -0.01 0.04 0.00 9 6 0.00 0.00 0.00 -0.08 0.04 0.05 0.01 0.00 0.00 10 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.08 0.04 -0.05 -0.01 0.00 0.00 12 8 0.00 0.00 0.00 0.02 -0.05 -0.01 0.00 0.00 0.00 13 1 0.03 0.00 0.02 0.23 -0.56 -0.17 -0.03 0.04 0.01 14 1 0.03 0.00 0.02 -0.23 -0.56 0.17 0.03 0.04 -0.01 15 8 0.00 0.00 0.00 -0.02 -0.05 0.01 0.00 0.00 0.00 16 1 -0.17 -0.01 0.20 -0.05 0.01 0.02 -0.21 0.02 0.30 17 1 0.25 0.39 -0.14 -0.02 -0.01 0.01 -0.15 -0.22 0.10 18 1 0.25 -0.39 -0.14 0.02 -0.01 -0.01 0.15 -0.22 -0.10 19 1 -0.17 0.01 0.20 0.05 0.01 -0.02 0.21 0.02 -0.30 20 1 -0.02 -0.04 0.03 0.01 0.08 -0.05 0.07 0.39 -0.22 21 1 -0.02 0.04 0.03 -0.01 0.08 0.05 -0.07 0.39 0.22 22 1 0.19 0.35 -0.16 -0.04 -0.03 0.05 -0.11 -0.21 0.07 23 1 0.19 -0.35 -0.16 0.04 -0.03 -0.05 0.11 -0.21 -0.07 43 44 45 A A A Frequencies -- 1391.4345 1391.4887 1403.8565 Red. masses -- 1.1131 8.0482 1.4331 Frc consts -- 1.2697 9.1813 1.6641 IR Inten -- 2.6337 207.6053 10.5641 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 0.00 0.01 0.00 -0.01 0.00 0.01 0.01 0.02 -0.02 3 6 0.00 0.01 0.00 -0.01 0.00 0.01 0.01 -0.02 -0.02 4 6 0.01 -0.02 -0.01 0.00 0.01 -0.01 0.02 -0.04 0.00 5 6 0.00 0.00 0.00 -0.12 -0.02 0.08 0.00 0.00 0.01 6 6 0.00 0.00 0.00 -0.12 0.02 0.08 0.00 0.00 0.01 7 6 -0.03 0.05 0.02 0.02 0.00 -0.01 -0.08 -0.08 0.05 8 6 0.03 0.05 -0.02 0.02 0.00 -0.01 -0.08 0.08 0.05 9 6 0.00 0.00 0.00 0.34 -0.22 -0.24 0.02 -0.01 -0.01 10 8 0.00 0.00 0.00 -0.28 0.00 0.19 -0.01 0.00 0.01 11 6 0.00 0.00 0.00 0.34 0.22 -0.24 0.02 0.01 -0.01 12 8 0.00 0.00 0.00 -0.02 -0.03 0.01 0.00 0.00 0.00 13 1 0.03 -0.02 0.00 -0.23 0.24 0.18 -0.04 0.02 0.00 14 1 -0.03 -0.02 0.00 -0.23 -0.24 0.18 -0.04 -0.02 0.00 15 8 0.00 0.00 0.00 -0.02 0.03 0.01 0.00 0.00 0.00 16 1 -0.02 -0.01 0.01 -0.03 -0.01 0.02 0.10 0.04 -0.10 17 1 0.44 -0.24 0.08 -0.15 0.06 -0.02 0.48 -0.12 0.03 18 1 -0.44 -0.24 -0.08 -0.15 -0.06 -0.02 0.48 0.12 0.03 19 1 0.02 -0.01 -0.01 -0.03 0.01 0.02 0.10 -0.04 -0.10 20 1 -0.01 -0.04 0.03 0.00 0.01 0.01 0.01 -0.04 0.00 21 1 0.01 -0.04 -0.03 0.00 -0.01 0.01 0.01 0.04 0.00 22 1 0.07 -0.25 -0.41 -0.02 0.08 0.14 0.11 -0.17 -0.42 23 1 -0.07 -0.25 0.41 -0.02 -0.08 0.14 0.11 0.17 -0.42 46 47 48 A A A Frequencies -- 1408.2404 1441.4027 1480.0431 Red. masses -- 2.1025 2.3167 5.6590 Frc consts -- 2.4566 2.8359 7.3036 IR Inten -- 1.5203 3.1193 98.2172 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 0.00 -0.01 0.00 -0.01 0.05 0.04 0.04 -0.14 -0.08 3 6 0.00 0.01 0.00 0.01 0.05 -0.04 0.04 0.14 -0.08 4 6 -0.03 0.05 0.01 0.07 -0.08 -0.04 -0.15 -0.06 0.07 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.09 0.37 0.04 6 6 0.00 0.00 0.00 0.00 0.00 0.01 0.09 -0.37 0.04 7 6 0.03 0.21 -0.02 0.14 0.11 -0.11 0.05 0.00 -0.02 8 6 0.03 -0.21 -0.02 -0.14 0.11 0.11 0.05 0.00 -0.02 9 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 -0.03 10 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 11 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.03 -0.03 12 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 13 1 -0.02 0.01 0.00 0.00 -0.01 -0.01 -0.43 -0.07 0.01 14 1 -0.02 -0.01 0.00 0.00 -0.01 0.01 -0.43 0.07 0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 16 1 -0.18 -0.04 0.16 0.01 -0.07 -0.06 0.12 0.01 0.11 17 1 0.21 -0.37 0.16 -0.26 -0.35 0.10 0.08 0.10 -0.05 18 1 0.21 0.37 0.16 0.26 -0.35 -0.10 0.08 -0.10 -0.05 19 1 -0.18 0.04 0.16 -0.01 -0.07 0.06 0.12 -0.01 0.11 20 1 0.00 0.07 -0.03 -0.03 -0.24 0.13 0.05 0.06 -0.01 21 1 0.00 -0.07 -0.03 0.03 -0.24 -0.13 0.05 -0.06 -0.01 22 1 -0.05 -0.34 -0.25 -0.17 -0.30 0.19 0.13 0.16 -0.09 23 1 -0.05 0.34 -0.25 0.17 -0.30 -0.19 0.13 -0.16 -0.09 49 50 51 A A A Frequencies -- 1544.9560 1672.4982 1695.3798 Red. masses -- 4.5390 9.5412 8.4343 Frc consts -- 6.3832 15.7248 14.2835 IR Inten -- 2.8012 13.5529 18.2360 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 0.05 0.24 -0.11 -0.07 0.43 0.17 0.14 -0.19 -0.31 3 6 0.05 -0.24 -0.11 -0.07 -0.43 0.17 -0.14 -0.19 0.31 4 6 -0.15 -0.01 0.23 0.12 0.13 -0.17 0.21 0.13 -0.34 5 6 -0.01 -0.06 0.00 -0.01 0.33 -0.03 0.02 -0.01 0.00 6 6 -0.01 0.06 0.00 -0.01 -0.33 -0.03 -0.02 -0.01 0.00 7 6 0.06 0.03 -0.06 -0.03 0.01 0.01 0.07 0.01 -0.06 8 6 0.06 -0.03 -0.06 -0.03 -0.01 0.01 -0.07 0.01 0.06 9 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 13 1 0.01 0.01 -0.04 -0.04 -0.05 0.21 0.05 0.01 0.04 14 1 0.01 -0.01 -0.04 -0.04 0.05 0.21 -0.05 0.01 -0.04 15 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 16 1 0.19 0.05 -0.34 0.04 -0.10 -0.12 0.11 0.15 -0.08 17 1 0.10 0.13 -0.07 -0.10 -0.08 0.03 0.14 0.05 -0.04 18 1 0.10 -0.13 -0.07 -0.10 0.08 0.03 -0.14 0.05 0.04 19 1 0.19 -0.05 -0.34 0.04 0.10 -0.12 -0.11 0.15 0.08 20 1 0.13 0.15 -0.32 -0.02 -0.02 -0.06 -0.04 0.30 0.00 21 1 0.13 -0.15 -0.32 -0.02 0.02 -0.06 0.04 0.30 0.00 22 1 0.05 0.09 -0.01 -0.07 -0.09 0.06 0.03 0.01 -0.04 23 1 0.05 -0.09 -0.01 -0.07 0.09 0.06 -0.03 0.01 0.04 52 53 54 A A A Frequencies -- 2099.3514 2175.7810 2985.5540 Red. masses -- 13.1578 12.8776 1.0862 Frc consts -- 34.1667 35.9182 5.7043 IR Inten -- 616.7937 199.7997 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 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 -0.04 0.03 -0.06 0.01 0.04 0.00 0.00 0.00 6 6 0.03 -0.04 -0.03 -0.06 -0.01 0.04 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.05 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.05 9 6 0.27 0.49 -0.17 0.24 0.53 -0.15 0.00 0.00 0.00 10 8 0.00 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 11 6 -0.27 0.49 0.17 0.24 -0.53 -0.15 0.00 0.00 0.00 12 8 0.15 -0.34 -0.10 -0.14 0.31 0.09 0.00 0.00 0.00 13 1 0.00 0.02 0.03 -0.02 -0.07 0.03 0.00 0.00 0.00 14 1 0.00 0.02 -0.03 -0.02 0.07 0.03 0.00 0.00 0.00 15 8 -0.15 -0.34 0.10 -0.14 -0.31 0.09 0.00 0.00 0.00 16 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.39 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.39 19 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 20 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.01 0.00 0.00 0.50 -0.19 0.20 23 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.50 -0.19 -0.20 55 56 57 A A A Frequencies -- 3008.0720 3078.3856 3079.2751 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8248 5.8568 5.8771 IR Inten -- 11.2902 6.3387 2.0285 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 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 6 0.04 0.00 0.05 0.02 -0.02 -0.03 0.02 -0.03 -0.03 8 6 0.04 0.00 0.05 0.02 0.02 -0.03 -0.02 -0.03 0.03 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 1 0.00 -0.14 -0.36 0.04 0.19 0.55 0.04 0.18 0.53 18 1 0.00 0.14 -0.36 0.04 -0.19 0.55 -0.04 0.18 -0.53 19 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 22 1 -0.51 0.20 -0.21 -0.34 0.12 -0.17 -0.36 0.13 -0.18 23 1 -0.51 -0.20 -0.21 -0.34 -0.12 -0.17 0.36 0.13 0.18 58 59 60 A A A Frequencies -- 3164.4635 3165.4309 3179.5151 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3636 6.3609 6.4201 IR Inten -- 49.6862 10.5005 46.0262 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 -0.01 -0.01 -0.05 -0.01 0.00 0.01 0.00 2 6 0.01 0.01 -0.01 0.01 0.00 -0.01 0.02 0.03 -0.04 3 6 -0.01 0.01 0.01 0.01 0.00 -0.01 -0.02 0.03 0.04 4 6 0.01 -0.05 0.01 -0.01 0.05 -0.01 0.00 0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 14 1 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.09 0.68 0.07 0.09 0.67 0.07 -0.02 -0.16 -0.02 17 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 18 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 19 1 -0.09 0.68 -0.07 0.09 -0.67 0.07 0.02 -0.16 0.02 20 1 0.07 -0.08 -0.12 -0.08 0.10 0.14 0.31 -0.35 -0.51 21 1 -0.07 -0.08 0.12 -0.08 -0.10 0.14 -0.31 -0.35 0.51 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3189.8852 3220.1753 3226.9858 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5156 6.6018 6.6719 IR Inten -- 73.8728 52.8119 86.2491 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 -0.03 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 0.03 0.04 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 0.00 0.00 0.00 -0.02 0.04 0.04 0.02 -0.04 -0.04 6 6 0.00 0.00 0.00 0.02 0.04 -0.04 0.02 0.04 -0.04 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.02 -0.02 -0.28 -0.42 0.50 -0.27 -0.42 0.50 14 1 0.01 -0.02 -0.02 0.28 -0.42 -0.50 -0.27 0.42 0.50 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.03 0.18 0.02 0.00 -0.02 0.00 0.00 0.02 0.00 17 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.03 -0.18 0.02 0.00 -0.02 0.00 0.00 -0.02 0.00 20 1 0.30 -0.34 -0.50 0.00 0.00 0.00 0.01 -0.01 -0.02 21 1 0.30 0.34 -0.50 0.00 0.00 0.00 0.01 0.01 -0.02 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1434.839062103.190752772.46043 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): 1.25780 0.85810 0.65095 1 imaginary frequencies ignored. Zero-point vibrational energy 485714.7 (Joules/Mol) 116.08861 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.83 160.77 163.45 239.38 270.56 (Kelvin) 319.09 347.38 489.67 564.42 643.89 708.42 790.83 839.09 864.10 975.28 1004.76 1053.64 1112.68 1151.49 1153.64 1265.66 1288.90 1401.37 1411.09 1414.18 1431.80 1523.29 1525.68 1541.47 1574.11 1582.00 1582.22 1676.84 1684.43 1700.65 1728.74 1732.43 1739.37 1784.69 1879.83 1921.74 2001.96 2002.04 2019.83 2026.14 2073.85 2129.45 2222.84 2406.35 2439.27 3020.49 3130.46 4295.54 4327.94 4429.10 4430.38 4552.95 4554.34 4574.61 4589.53 4633.11 4642.91 Zero-point correction= 0.184999 (Hartree/Particle) Thermal correction to Energy= 0.195188 Thermal correction to Enthalpy= 0.196132 Thermal correction to Gibbs Free Energy= 0.148855 Sum of electronic and zero-point Energies= 0.133494 Sum of electronic and thermal Energies= 0.143683 Sum of electronic and thermal Enthalpies= 0.144628 Sum of electronic and thermal Free Energies= 0.097350 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.482 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 1.945 Vibration 7 0.658 1.777 1.792 Vibration 8 0.720 1.595 1.211 Vibration 9 0.760 1.487 0.991 Vibration 10 0.807 1.366 0.803 Vibration 11 0.848 1.267 0.677 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 0.340052D-68 -68.468454 -157.654442 Total V=0 0.421684D+17 16.624987 38.280447 Vib (Bot) 0.351650D-82 -82.453890 -189.857098 Vib (Bot) 1 0.330671D+01 0.519396 1.195953 Vib (Bot) 2 0.183227D+01 0.262990 0.605556 Vib (Bot) 3 0.180147D+01 0.255626 0.588601 Vib (Bot) 4 0.121266D+01 0.083739 0.192817 Vib (Bot) 5 0.106505D+01 0.027370 0.063022 Vib (Bot) 6 0.891222D+00 -0.050014 -0.115162 Vib (Bot) 7 0.811585D+00 -0.090666 -0.208766 Vib (Bot) 8 0.545467D+00 -0.263232 -0.606113 Vib (Bot) 9 0.456894D+00 -0.340185 -0.783304 Vib (Bot) 10 0.383956D+00 -0.415719 -0.957228 Vib (Bot) 11 0.336049D+00 -0.473597 -1.090498 Vib (Bot) 12 0.285604D+00 -0.544236 -1.253150 Vib (Bot) 13 0.260449D+00 -0.584278 -1.345350 Vib (Bot) 14 0.248476D+00 -0.604715 -1.392408 Vib (V=0) 0.436065D+03 2.639551 6.077791 Vib (V=0) 1 0.384430D+01 0.584817 1.346591 Vib (V=0) 2 0.239927D+01 0.380079 0.875163 Vib (V=0) 3 0.236957D+01 0.374669 0.862707 Vib (V=0) 4 0.181170D+01 0.258085 0.594263 Vib (V=0) 5 0.167658D+01 0.224423 0.516754 Vib (V=0) 6 0.152190D+01 0.182386 0.419958 Vib (V=0) 7 0.145324D+01 0.162338 0.373797 Vib (V=0) 8 0.123996D+01 0.093406 0.215075 Vib (V=0) 9 0.117731D+01 0.070892 0.163234 Vib (V=0) 10 0.113041D+01 0.053238 0.122584 Vib (V=0) 11 0.110244D+01 0.042353 0.097522 Vib (V=0) 12 0.107582D+01 0.031740 0.073084 Vib (V=0) 13 0.106377D+01 0.026847 0.061817 Vib (V=0) 14 0.105834D+01 0.024624 0.056699 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103543D+07 6.015120 13.850326 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000062 0.000000114 -0.000000244 2 6 0.000000059 0.000000115 0.000000005 3 6 0.000000063 -0.000000113 0.000000016 4 6 0.000000055 -0.000000116 -0.000000232 5 6 -0.000000050 0.000000118 0.000000066 6 6 -0.000000051 -0.000000126 0.000000067 7 6 -0.000000082 -0.000000005 0.000000070 8 6 -0.000000068 0.000000010 0.000000065 9 6 0.000000111 0.000000028 -0.000000040 10 8 -0.000000016 0.000000008 0.000000076 11 6 0.000000112 -0.000000023 -0.000000042 12 8 -0.000000011 -0.000000005 -0.000000008 13 1 -0.000000030 -0.000000017 0.000000062 14 1 -0.000000037 0.000000014 0.000000065 15 8 0.000000000 -0.000000004 0.000000002 16 1 -0.000000015 0.000000012 0.000000068 17 1 -0.000000004 0.000000002 0.000000002 18 1 0.000000003 0.000000001 -0.000000001 19 1 -0.000000013 -0.000000012 0.000000066 20 1 -0.000000032 -0.000000021 0.000000000 21 1 -0.000000028 0.000000022 -0.000000002 22 1 -0.000000013 0.000000017 -0.000000028 23 1 -0.000000015 -0.000000020 -0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000244 RMS 0.000000067 1|1|UNPC-CHWS-274|Freq|RAM1|ZDO|C10H10O3|CAV09|10-Nov-2011|0||# opt=(c alcall,ts,modredundant,noeigen) freq am1 geom=connectivity||Title Card Required||0,1|C,-1.3161532566,1.3572716749,0.281171612|C,-0.879812083 8,0.6982843408,1.4283143943|C,-0.8799996667,-0.6989573147,1.4279601179 |C,-1.3165179673,-1.3572456515,0.2804834402|C,0.2885138131,0.704370119 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7,0.00000008,0.,-0.00000007,0.00000007,0.,-0.00000006,-0.00000011,-0.0 0000003,0.00000004,0.00000002,0.,-0.00000008,-0.00000011,0.00000002,0. 00000004,0.00000001,0.,0.,0.00000003,0.00000002,-0.00000006,0.00000004 ,-0.00000001,-0.00000006,0.,0.,0.,0.00000001,-0.00000001,-0.00000007,0 .,0.,0.,0.,0.,0.,0.00000001,0.00000001,-0.00000007,0.00000003,0.000000 02,0.,0.00000003,-0.00000002,0.,0.00000001,-0.00000002,0.00000003,0.00 000001,0.00000002,0.00000003|||@ WE LEARN WISDOM FROM FAILURE MUCH MORE THAN FROM SUCCESS. WE DISCOVER WHAT WILL DO BY FINDING OUT WHAT WILL NOT DO... AND HE WHO NEVER MADE A MISTAKE NEVER MADE A DISCOVERY Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 42 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 10 18:36:01 2011. 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; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: H:\Computational Labs\Mod3\DA2_endo_am1_unfreeze_new_opt_1.chk Charge = 0 Multiplicity = 1 C,0,-1.3161532566,1.3572716749,0.281171612 C,0,-0.8798120838,0.6982843408,1.4283143943 C,0,-0.8799996667,-0.6989573147,1.4279601179 C,0,-1.3165179673,-1.3572456515,0.2804834402 C,0,0.2885138131,0.704370119,-1.0129233664 C,0,0.2883242835,-0.7041189506,-1.013280665 C,0,-2.3994249563,0.7618524515,-0.5517038851 C,0,-2.3996300521,-0.7611131999,-0.5520893832 C,0,1.4636967408,1.1393791804,-0.2082395895 O,0,2.142893206,-0.0004483834,0.2657408476 C,0,1.4633900868,-1.1398524861,-0.2088178541 O,0,1.9401514287,-2.2199497193,0.1008195072 H,0,-0.1170168831,-1.3485605946,-1.7974285107 H,0,-0.1166536269,1.3493186219,-1.7967442142 O,0,1.9407486692,2.2191908248,0.1019457952 H,0,-1.1640207601,2.4442954119,0.1789693603 H,0,-2.330887436,1.1449858481,-1.6044907024 H,0,-2.3311967661,-1.1437320516,-1.6050700808 H,0,-1.1646774072,-2.4442582333,0.1777299057 H,0,-0.3978883088,-1.2549982574,2.2463588261 H,0,-0.3975516873,1.2537807206,2.2469950511 H,0,-3.3816230156,1.1299619332,-0.1419211608 H,0,-3.381926784,-1.1291655449,-0.1424918852 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3931 calculate D2E/DX2 analytically ! ! R2 R(1,5) 2.1624 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.4905 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.3993 calculate D2E/DX2 analytically ! ! R5 R(1,16) 1.1024 calculate D2E/DX2 analytically ! ! R6 R(2,3) 1.3972 calculate D2E/DX2 analytically ! ! R7 R(2,5) 2.7064 calculate D2E/DX2 analytically ! ! R8 R(2,21) 1.1006 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.3931 calculate D2E/DX2 analytically ! ! R10 R(3,6) 2.7064 calculate D2E/DX2 analytically ! ! R11 R(3,20) 1.1006 calculate D2E/DX2 analytically ! ! R12 R(4,6) 2.1624 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.4905 calculate D2E/DX2 analytically ! ! R14 R(4,13) 2.3993 calculate D2E/DX2 analytically ! ! R15 R(4,19) 1.1024 calculate D2E/DX2 analytically ! ! R16 R(5,6) 1.4085 calculate D2E/DX2 analytically ! ! R17 R(5,7) 2.7278 calculate D2E/DX2 analytically ! ! R18 R(5,9) 1.4892 calculate D2E/DX2 analytically ! ! R19 R(5,14) 1.0929 calculate D2E/DX2 analytically ! ! R20 R(5,16) 2.5608 calculate D2E/DX2 analytically ! ! R21 R(6,8) 2.7278 calculate D2E/DX2 analytically ! ! R22 R(6,11) 1.4892 calculate D2E/DX2 analytically ! ! R23 R(6,13) 1.0929 calculate D2E/DX2 analytically ! ! R24 R(6,19) 2.5608 calculate D2E/DX2 analytically ! ! R25 R(7,8) 1.523 calculate D2E/DX2 analytically ! ! R26 R(7,17) 1.1224 calculate D2E/DX2 analytically ! ! R27 R(7,22) 1.1261 calculate D2E/DX2 analytically ! ! R28 R(8,18) 1.1224 calculate D2E/DX2 analytically ! ! R29 R(8,23) 1.1261 calculate D2E/DX2 analytically ! ! R30 R(9,10) 1.409 calculate D2E/DX2 analytically ! ! R31 R(9,15) 1.2206 calculate D2E/DX2 analytically ! ! R32 R(10,11) 1.409 calculate D2E/DX2 analytically ! ! R33 R(11,12) 1.2206 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 119.9215 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 123.7115 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 119.9727 calculate D2E/DX2 analytically ! ! A4 A(7,1,14) 82.9973 calculate D2E/DX2 analytically ! ! A5 A(7,1,16) 116.2572 calculate D2E/DX2 analytically ! ! A6 A(14,1,16) 81.6037 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.2163 calculate D2E/DX2 analytically ! ! A8 A(1,2,21) 120.7315 calculate D2E/DX2 analytically ! ! A9 A(3,2,5) 90.1191 calculate D2E/DX2 analytically ! ! A10 A(3,2,21) 120.3283 calculate D2E/DX2 analytically ! ! A11 A(5,2,21) 118.7286 calculate D2E/DX2 analytically ! ! A12 A(2,3,4) 118.2163 calculate D2E/DX2 analytically ! ! A13 A(2,3,6) 90.1191 calculate D2E/DX2 analytically ! ! A14 A(2,3,20) 120.3283 calculate D2E/DX2 analytically ! ! A15 A(4,3,20) 120.7315 calculate D2E/DX2 analytically ! ! A16 A(6,3,20) 118.7286 calculate D2E/DX2 analytically ! ! A17 A(3,4,8) 119.9215 calculate D2E/DX2 analytically ! ! A18 A(3,4,13) 123.7115 calculate D2E/DX2 analytically ! ! A19 A(3,4,19) 119.9727 calculate D2E/DX2 analytically ! ! A20 A(8,4,13) 82.9973 calculate D2E/DX2 analytically ! ! A21 A(8,4,19) 116.2572 calculate D2E/DX2 analytically ! ! A22 A(13,4,19) 81.6037 calculate D2E/DX2 analytically ! ! A23 A(1,5,6) 107.577 calculate D2E/DX2 analytically ! ! A24 A(1,5,9) 100.0221 calculate D2E/DX2 analytically ! ! A25 A(2,5,6) 89.8809 calculate D2E/DX2 analytically ! ! A26 A(2,5,7) 54.7011 calculate D2E/DX2 analytically ! ! A27 A(2,5,9) 81.6 calculate D2E/DX2 analytically ! ! A28 A(2,5,14) 119.2222 calculate D2E/DX2 analytically ! ! A29 A(2,5,16) 48.4585 calculate D2E/DX2 analytically ! ! A30 A(6,5,7) 91.2023 calculate D2E/DX2 analytically ! ! A31 A(6,5,9) 106.9985 calculate D2E/DX2 analytically ! ! A32 A(6,5,14) 126.1484 calculate D2E/DX2 analytically ! ! A33 A(6,5,16) 132.8032 calculate D2E/DX2 analytically ! ! A34 A(7,5,9) 132.8489 calculate D2E/DX2 analytically ! ! A35 A(7,5,14) 75.1392 calculate D2E/DX2 analytically ! ! A36 A(7,5,16) 49.3125 calculate D2E/DX2 analytically ! ! A37 A(9,5,14) 120.5096 calculate D2E/DX2 analytically ! ! A38 A(9,5,16) 89.865 calculate D2E/DX2 analytically ! ! A39 A(14,5,16) 73.8935 calculate D2E/DX2 analytically ! ! A40 A(3,6,5) 89.8809 calculate D2E/DX2 analytically ! ! A41 A(3,6,8) 54.7011 calculate D2E/DX2 analytically ! ! A42 A(3,6,11) 81.6 calculate D2E/DX2 analytically ! ! A43 A(3,6,13) 119.2222 calculate D2E/DX2 analytically ! ! A44 A(3,6,19) 48.4585 calculate D2E/DX2 analytically ! ! A45 A(4,6,5) 107.577 calculate D2E/DX2 analytically ! ! A46 A(4,6,11) 100.0221 calculate D2E/DX2 analytically ! ! A47 A(5,6,8) 91.2023 calculate D2E/DX2 analytically ! ! A48 A(5,6,11) 106.9985 calculate D2E/DX2 analytically ! ! A49 A(5,6,13) 126.1484 calculate D2E/DX2 analytically ! ! A50 A(5,6,19) 132.8032 calculate D2E/DX2 analytically ! ! A51 A(8,6,11) 132.8489 calculate D2E/DX2 analytically ! ! A52 A(8,6,13) 75.1392 calculate D2E/DX2 analytically ! ! A53 A(8,6,19) 49.3125 calculate D2E/DX2 analytically ! ! A54 A(11,6,13) 120.5096 calculate D2E/DX2 analytically ! ! A55 A(11,6,19) 89.865 calculate D2E/DX2 analytically ! ! A56 A(13,6,19) 73.8935 calculate D2E/DX2 analytically ! ! A57 A(1,7,8) 113.5599 calculate D2E/DX2 analytically ! ! A58 A(1,7,17) 110.0826 calculate D2E/DX2 analytically ! ! A59 A(1,7,22) 107.456 calculate D2E/DX2 analytically ! ! A60 A(5,7,8) 88.7977 calculate D2E/DX2 analytically ! ! A61 A(5,7,17) 77.7859 calculate D2E/DX2 analytically ! ! A62 A(5,7,22) 158.1036 calculate D2E/DX2 analytically ! ! A63 A(8,7,17) 109.9447 calculate D2E/DX2 analytically ! ! A64 A(8,7,22) 109.0782 calculate D2E/DX2 analytically ! ! A65 A(17,7,22) 106.4388 calculate D2E/DX2 analytically ! ! A66 A(4,8,7) 113.5599 calculate D2E/DX2 analytically ! ! A67 A(4,8,18) 110.0826 calculate D2E/DX2 analytically ! ! A68 A(4,8,23) 107.456 calculate D2E/DX2 analytically ! ! A69 A(6,8,7) 88.7976 calculate D2E/DX2 analytically ! ! A70 A(6,8,18) 77.786 calculate D2E/DX2 analytically ! ! A71 A(6,8,23) 158.1036 calculate D2E/DX2 analytically ! ! A72 A(7,8,18) 109.9447 calculate D2E/DX2 analytically ! ! A73 A(7,8,23) 109.0782 calculate D2E/DX2 analytically ! ! A74 A(18,8,23) 106.4388 calculate D2E/DX2 analytically ! ! A75 A(5,9,10) 109.0179 calculate D2E/DX2 analytically ! ! A76 A(5,9,15) 134.7616 calculate D2E/DX2 analytically ! ! A77 A(10,9,15) 116.2183 calculate D2E/DX2 analytically ! ! A78 A(9,10,11) 107.9643 calculate D2E/DX2 analytically ! ! A79 A(6,11,10) 109.0179 calculate D2E/DX2 analytically ! ! A80 A(6,11,12) 134.7616 calculate D2E/DX2 analytically ! ! A81 A(10,11,12) 116.2183 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 33.6771 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,21) -156.0385 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) -68.7322 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,21) 101.5522 calculate D2E/DX2 analytically ! ! D5 D(16,1,2,3) -169.2273 calculate D2E/DX2 analytically ! ! D6 D(16,1,2,21) 1.0571 calculate D2E/DX2 analytically ! ! D7 D(2,1,7,8) -32.2119 calculate D2E/DX2 analytically ! ! D8 D(2,1,7,17) -155.9673 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,22) 88.513 calculate D2E/DX2 analytically ! ! D10 D(14,1,7,8) 92.8517 calculate D2E/DX2 analytically ! ! D11 D(14,1,7,17) -30.9036 calculate D2E/DX2 analytically ! ! D12 D(14,1,7,22) -146.4234 calculate D2E/DX2 analytically ! ! D13 D(16,1,7,8) 169.8702 calculate D2E/DX2 analytically ! ! D14 D(16,1,7,17) 46.1149 calculate D2E/DX2 analytically ! ! D15 D(16,1,7,22) -69.4049 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,6) 46.4013 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,20) 170.325 calculate D2E/DX2 analytically ! ! D19 D(5,2,3,4) -46.4013 calculate D2E/DX2 analytically ! ! D20 D(5,2,3,6) 0.0 calculate D2E/DX2 analytically ! ! D21 D(5,2,3,20) 123.9237 calculate D2E/DX2 analytically ! ! D22 D(21,2,3,4) -170.325 calculate D2E/DX2 analytically ! ! D23 D(21,2,3,6) -123.9237 calculate D2E/DX2 analytically ! ! D24 D(21,2,3,20) 0.0 calculate D2E/DX2 analytically ! ! D25 D(3,2,5,6) 0.0 calculate D2E/DX2 analytically ! ! D26 D(3,2,5,7) 91.5576 calculate D2E/DX2 analytically ! ! D27 D(3,2,5,9) -107.207 calculate D2E/DX2 analytically ! ! D28 D(3,2,5,14) 132.4338 calculate D2E/DX2 analytically ! ! D29 D(3,2,5,16) 155.4591 calculate D2E/DX2 analytically ! ! D30 D(21,2,5,6) 125.2382 calculate D2E/DX2 analytically ! ! D31 D(21,2,5,7) -143.2043 calculate D2E/DX2 analytically ! ! D32 D(21,2,5,9) 18.0312 calculate D2E/DX2 analytically ! ! D33 D(21,2,5,14) -102.3281 calculate D2E/DX2 analytically ! ! D34 D(21,2,5,16) -79.3028 calculate D2E/DX2 analytically ! ! D35 D(2,3,4,8) -33.6771 calculate D2E/DX2 analytically ! ! D36 D(2,3,4,13) 68.7322 calculate D2E/DX2 analytically ! ! D37 D(2,3,4,19) 169.2273 calculate D2E/DX2 analytically ! ! D38 D(20,3,4,8) 156.0385 calculate D2E/DX2 analytically ! ! D39 D(20,3,4,13) -101.5522 calculate D2E/DX2 analytically ! ! D40 D(20,3,4,19) -1.0571 calculate D2E/DX2 analytically ! ! D41 D(2,3,6,5) 0.0 calculate D2E/DX2 analytically ! ! D42 D(2,3,6,8) -91.5576 calculate D2E/DX2 analytically ! ! D43 D(2,3,6,11) 107.207 calculate D2E/DX2 analytically ! ! D44 D(2,3,6,13) -132.4337 calculate D2E/DX2 analytically ! ! D45 D(2,3,6,19) -155.4591 calculate D2E/DX2 analytically ! ! D46 D(20,3,6,5) -125.2382 calculate D2E/DX2 analytically ! ! D47 D(20,3,6,8) 143.2043 calculate D2E/DX2 analytically ! ! D48 D(20,3,6,11) -18.0312 calculate D2E/DX2 analytically ! ! D49 D(20,3,6,13) 102.3281 calculate D2E/DX2 analytically ! ! D50 D(20,3,6,19) 79.3028 calculate D2E/DX2 analytically ! ! D51 D(3,4,8,7) 32.212 calculate D2E/DX2 analytically ! ! D52 D(3,4,8,18) 155.9673 calculate D2E/DX2 analytically ! ! D53 D(3,4,8,23) -88.5129 calculate D2E/DX2 analytically ! ! D54 D(13,4,8,7) -92.8516 calculate D2E/DX2 analytically ! ! D55 D(13,4,8,18) 30.9037 calculate D2E/DX2 analytically ! ! D56 D(13,4,8,23) 146.4235 calculate D2E/DX2 analytically ! ! D57 D(19,4,8,7) -169.8702 calculate D2E/DX2 analytically ! ! D58 D(19,4,8,18) -46.1148 calculate D2E/DX2 analytically ! ! D59 D(19,4,8,23) 69.405 calculate D2E/DX2 analytically ! ! D60 D(1,5,6,3) -25.5457 calculate D2E/DX2 analytically ! ! D61 D(1,5,6,4) 0.0 calculate D2E/DX2 analytically ! ! D62 D(1,5,6,8) 29.1434 calculate D2E/DX2 analytically ! ! D63 D(1,5,6,11) -106.7221 calculate D2E/DX2 analytically ! ! D64 D(1,5,6,13) 101.5444 calculate D2E/DX2 analytically ! ! D65 D(1,5,6,19) -0.4765 calculate D2E/DX2 analytically ! ! D66 D(2,5,6,3) 0.0 calculate D2E/DX2 analytically ! ! D67 D(2,5,6,4) 25.5456 calculate D2E/DX2 analytically ! ! D68 D(2,5,6,8) 54.689 calculate D2E/DX2 analytically ! ! D69 D(2,5,6,11) -81.1765 calculate D2E/DX2 analytically ! ! D70 D(2,5,6,13) 127.09 calculate D2E/DX2 analytically ! ! D71 D(2,5,6,19) 25.0692 calculate D2E/DX2 analytically ! ! D72 D(7,5,6,3) -54.6891 calculate D2E/DX2 analytically ! ! D73 D(7,5,6,4) -29.1434 calculate D2E/DX2 analytically ! ! D74 D(7,5,6,8) 0.0 calculate D2E/DX2 analytically ! ! D75 D(7,5,6,11) -135.8655 calculate D2E/DX2 analytically ! ! D76 D(7,5,6,13) 72.401 calculate D2E/DX2 analytically ! ! D77 D(7,5,6,19) -29.6199 calculate D2E/DX2 analytically ! ! D78 D(9,5,6,3) 81.1765 calculate D2E/DX2 analytically ! ! D79 D(9,5,6,4) 106.7221 calculate D2E/DX2 analytically ! ! D80 D(9,5,6,8) 135.8655 calculate D2E/DX2 analytically ! ! D81 D(9,5,6,11) 0.0 calculate D2E/DX2 analytically ! ! D82 D(9,5,6,13) -151.7335 calculate D2E/DX2 analytically ! ! D83 D(9,5,6,19) 106.2456 calculate D2E/DX2 analytically ! ! D84 D(14,5,6,3) -127.0901 calculate D2E/DX2 analytically ! ! D85 D(14,5,6,4) -101.5444 calculate D2E/DX2 analytically ! ! D86 D(14,5,6,8) -72.401 calculate D2E/DX2 analytically ! ! D87 D(14,5,6,11) 151.7335 calculate D2E/DX2 analytically ! ! D88 D(14,5,6,13) 0.0 calculate D2E/DX2 analytically ! ! D89 D(14,5,6,19) -102.0209 calculate D2E/DX2 analytically ! ! D90 D(16,5,6,3) -25.0692 calculate D2E/DX2 analytically ! ! D91 D(16,5,6,4) 0.4764 calculate D2E/DX2 analytically ! ! D92 D(16,5,6,8) 29.6199 calculate D2E/DX2 analytically ! ! D93 D(16,5,6,11) -106.2457 calculate D2E/DX2 analytically ! ! D94 D(16,5,6,13) 102.0208 calculate D2E/DX2 analytically ! ! D95 D(16,5,6,19) 0.0 calculate D2E/DX2 analytically ! ! D96 D(2,5,7,8) -89.0026 calculate D2E/DX2 analytically ! ! D97 D(2,5,7,17) 160.2876 calculate D2E/DX2 analytically ! ! D98 D(2,5,7,22) 56.5288 calculate D2E/DX2 analytically ! ! D99 D(6,5,7,8) 0.0 calculate D2E/DX2 analytically ! ! D100 D(6,5,7,17) -110.7097 calculate D2E/DX2 analytically ! ! D101 D(6,5,7,22) 145.5315 calculate D2E/DX2 analytically ! ! D102 D(9,5,7,8) -114.7279 calculate D2E/DX2 analytically ! ! D103 D(9,5,7,17) 134.5623 calculate D2E/DX2 analytically ! ! D104 D(9,5,7,22) 30.8035 calculate D2E/DX2 analytically ! ! D105 D(14,5,7,8) 127.2186 calculate D2E/DX2 analytically ! ! D106 D(14,5,7,17) 16.5088 calculate D2E/DX2 analytically ! ! D107 D(14,5,7,22) -87.25 calculate D2E/DX2 analytically ! ! D108 D(16,5,7,8) -151.4308 calculate D2E/DX2 analytically ! ! D109 D(16,5,7,17) 97.8595 calculate D2E/DX2 analytically ! ! D110 D(16,5,7,22) -5.8994 calculate D2E/DX2 analytically ! ! D111 D(1,5,9,10) 111.6815 calculate D2E/DX2 analytically ! ! D112 D(1,5,9,15) -68.9004 calculate D2E/DX2 analytically ! ! D113 D(2,5,9,10) 86.9624 calculate D2E/DX2 analytically ! ! D114 D(2,5,9,15) -93.6196 calculate D2E/DX2 analytically ! ! D115 D(6,5,9,10) -0.3243 calculate D2E/DX2 analytically ! ! D116 D(6,5,9,15) 179.0937 calculate D2E/DX2 analytically ! ! D117 D(7,5,9,10) 107.9457 calculate D2E/DX2 analytically ! ! D118 D(7,5,9,15) -72.6362 calculate D2E/DX2 analytically ! ! D119 D(14,5,9,10) -153.9738 calculate D2E/DX2 analytically ! ! D120 D(14,5,9,15) 25.4443 calculate D2E/DX2 analytically ! ! D121 D(16,5,9,10) 134.8947 calculate D2E/DX2 analytically ! ! D122 D(16,5,9,15) -45.6872 calculate D2E/DX2 analytically ! ! D123 D(3,6,8,7) 89.0027 calculate D2E/DX2 analytically ! ! D124 D(3,6,8,18) -160.2876 calculate D2E/DX2 analytically ! ! D125 D(3,6,8,23) -56.5286 calculate D2E/DX2 analytically ! ! D126 D(5,6,8,7) 0.0 calculate D2E/DX2 analytically ! ! D127 D(5,6,8,18) 110.7098 calculate D2E/DX2 analytically ! ! D128 D(5,6,8,23) -145.5312 calculate D2E/DX2 analytically ! ! D129 D(11,6,8,7) 114.728 calculate D2E/DX2 analytically ! ! D130 D(11,6,8,18) -134.5623 calculate D2E/DX2 analytically ! ! D131 D(11,6,8,23) -30.8033 calculate D2E/DX2 analytically ! ! D132 D(13,6,8,7) -127.2185 calculate D2E/DX2 analytically ! ! D133 D(13,6,8,18) -16.5088 calculate D2E/DX2 analytically ! ! D134 D(13,6,8,23) 87.2502 calculate D2E/DX2 analytically ! ! D135 D(19,6,8,7) 151.4309 calculate D2E/DX2 analytically ! ! D136 D(19,6,8,18) -97.8594 calculate D2E/DX2 analytically ! ! D137 D(19,6,8,23) 5.8996 calculate D2E/DX2 analytically ! ! D138 D(3,6,11,10) -86.9623 calculate D2E/DX2 analytically ! ! D139 D(3,6,11,12) 93.6196 calculate D2E/DX2 analytically ! ! D140 D(4,6,11,10) -111.6815 calculate D2E/DX2 analytically ! ! D141 D(4,6,11,12) 68.9004 calculate D2E/DX2 analytically ! ! D142 D(5,6,11,10) 0.3243 calculate D2E/DX2 analytically ! ! D143 D(5,6,11,12) -179.0937 calculate D2E/DX2 analytically ! ! D144 D(8,6,11,10) -107.9457 calculate D2E/DX2 analytically ! ! D145 D(8,6,11,12) 72.6362 calculate D2E/DX2 analytically ! ! D146 D(13,6,11,10) 153.9738 calculate D2E/DX2 analytically ! ! D147 D(13,6,11,12) -25.4443 calculate D2E/DX2 analytically ! ! D148 D(19,6,11,10) -134.8947 calculate D2E/DX2 analytically ! ! D149 D(19,6,11,12) 45.6872 calculate D2E/DX2 analytically ! ! D150 D(1,7,8,4) -0.0001 calculate D2E/DX2 analytically ! ! D151 D(1,7,8,6) -47.2882 calculate D2E/DX2 analytically ! ! D152 D(1,7,8,18) -123.8304 calculate D2E/DX2 analytically ! ! D153 D(1,7,8,23) 119.8072 calculate D2E/DX2 analytically ! ! D154 D(5,7,8,4) 47.2881 calculate D2E/DX2 analytically ! ! D155 D(5,7,8,6) 0.0 calculate D2E/DX2 analytically ! ! D156 D(5,7,8,18) -76.5423 calculate D2E/DX2 analytically ! ! D157 D(5,7,8,23) 167.0954 calculate D2E/DX2 analytically ! ! D158 D(17,7,8,4) 123.8303 calculate D2E/DX2 analytically ! ! D159 D(17,7,8,6) 76.5422 calculate D2E/DX2 analytically ! ! D160 D(17,7,8,18) -0.0001 calculate D2E/DX2 analytically ! ! D161 D(17,7,8,23) -116.3624 calculate D2E/DX2 analytically ! ! D162 D(22,7,8,4) -119.8073 calculate D2E/DX2 analytically ! ! D163 D(22,7,8,6) -167.0954 calculate D2E/DX2 analytically ! ! D164 D(22,7,8,18) 116.3623 calculate D2E/DX2 analytically ! ! D165 D(22,7,8,23) -0.0001 calculate D2E/DX2 analytically ! ! D166 D(5,9,10,11) 0.5275 calculate D2E/DX2 analytically ! ! D167 D(15,9,10,11) -179.012 calculate D2E/DX2 analytically ! ! D168 D(9,10,11,6) -0.5275 calculate D2E/DX2 analytically ! ! D169 D(9,10,11,12) 179.0119 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 -1.316153 1.357272 0.281172 2 6 0 -0.879812 0.698284 1.428314 3 6 0 -0.880000 -0.698957 1.427960 4 6 0 -1.316518 -1.357246 0.280483 5 6 0 0.288514 0.704370 -1.012923 6 6 0 0.288324 -0.704119 -1.013281 7 6 0 -2.399425 0.761852 -0.551704 8 6 0 -2.399630 -0.761113 -0.552089 9 6 0 1.463697 1.139379 -0.208240 10 8 0 2.142893 -0.000448 0.265741 11 6 0 1.463390 -1.139852 -0.208818 12 8 0 1.940151 -2.219950 0.100820 13 1 0 -0.117017 -1.348561 -1.797429 14 1 0 -0.116654 1.349319 -1.796744 15 8 0 1.940749 2.219191 0.101946 16 1 0 -1.164021 2.444295 0.178969 17 1 0 -2.330887 1.144986 -1.604491 18 1 0 -2.331197 -1.143732 -1.605070 19 1 0 -1.164677 -2.444258 0.177730 20 1 0 -0.397888 -1.254998 2.246359 21 1 0 -0.397552 1.253781 2.246995 22 1 0 -3.381623 1.129962 -0.141921 23 1 0 -3.381927 -1.129166 -0.142492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393052 0.000000 3 C 2.394458 1.397242 0.000000 4 C 2.714517 2.394458 1.393052 0.000000 5 C 2.162387 2.706412 3.048387 2.915354 0.000000 6 C 2.915354 3.048387 2.706412 2.162387 1.408489 7 C 1.490531 2.496745 2.891658 2.521071 2.727827 8 C 2.521071 2.891658 2.496745 1.490531 3.096147 9 C 2.831001 2.892215 3.398462 3.768498 1.489229 10 O 3.715998 3.313088 3.313088 3.715998 2.360185 11 C 3.768498 3.398462 2.892215 2.831001 2.329823 12 O 4.840719 4.269722 3.468137 3.373786 3.538358 13 H 3.616633 3.895747 3.377463 2.399291 2.234822 14 H 2.399291 3.377463 3.895748 3.616634 1.092929 15 O 3.373787 3.468137 4.269722 4.840719 2.503497 16 H 1.102366 2.165685 3.394213 3.805953 2.560821 17 H 2.151853 3.391617 3.834183 3.292907 2.721279 18 H 3.292908 3.834184 3.391618 2.151853 3.260215 19 H 3.805953 3.394213 2.165685 1.102366 3.666508 20 H 3.395457 2.171810 1.100631 2.172326 3.864349 21 H 2.172326 1.100631 2.171810 3.395457 3.376330 22 H 2.120576 2.985137 3.473844 3.260259 3.796008 23 H 3.260258 3.473843 2.985136 2.120576 4.194239 6 7 8 9 10 6 C 0.000000 7 C 3.096146 0.000000 8 C 2.727828 1.522966 0.000000 9 C 2.329823 3.896691 4.319189 0.000000 10 O 2.360185 4.677817 4.677817 1.408961 0.000000 11 C 1.489229 4.319189 3.896691 2.279232 1.408961 12 O 2.503497 5.305549 4.624738 3.406995 2.234835 13 H 1.092929 3.348889 2.665762 3.348734 3.343840 14 H 2.234822 2.665762 3.348891 2.250540 3.343840 15 O 3.538358 4.624738 5.305550 1.220568 2.234835 16 H 3.666508 2.211498 3.512239 2.959330 4.113391 17 H 3.260213 1.122430 2.178414 4.043318 4.982419 18 H 2.721280 2.178414 1.122430 4.643808 4.982420 19 H 2.560821 3.512239 2.211498 4.460917 4.113390 20 H 3.376330 3.987855 3.475947 3.901743 3.457212 21 H 3.864349 3.475947 3.987855 3.083101 3.457213 22 H 4.194238 1.126117 2.169957 4.845783 5.653697 23 H 3.796009 2.169957 1.126117 5.350765 5.653697 11 12 13 14 15 11 C 0.000000 12 O 1.220568 0.000000 13 H 2.250540 2.931656 0.000000 14 H 3.348734 4.535512 2.697879 0.000000 15 O 3.406995 4.439141 4.535512 2.931656 0.000000 16 H 4.460917 5.603318 4.403195 2.489859 3.113872 17 H 4.643806 5.698478 3.340093 2.231937 4.723634 18 H 4.043319 4.723634 2.231938 3.340096 5.698480 19 H 2.959330 3.113871 2.489859 4.403195 5.603318 20 H 3.083100 3.316760 4.054610 4.817493 4.705074 21 H 3.901743 4.705075 4.817493 4.054610 3.316761 22 H 5.350765 6.293021 4.420569 3.666958 5.438155 23 H 4.845783 5.438155 3.666959 4.420570 6.293021 16 17 18 19 20 16 H 0.000000 17 H 2.496100 0.000000 18 H 4.173612 2.288718 0.000000 19 H 4.888554 4.173611 2.496099 0.000000 20 H 4.306487 4.932084 4.310866 2.506298 0.000000 21 H 2.506298 4.310866 4.932084 4.306487 2.508779 22 H 2.597730 1.800939 2.900670 4.218065 4.504952 23 H 4.218064 2.900670 1.800939 2.597731 3.824517 21 22 23 21 H 0.000000 22 H 3.824517 0.000000 23 H 4.504950 2.259128 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 1.303469 -1.357259 0.296931 2 6 0 0.846098 -0.698621 1.436054 3 6 0 0.846098 0.698621 1.436054 4 6 0 1.303469 1.357259 0.296931 5 6 0 -0.277316 -0.704245 -1.026175 6 6 0 -0.277316 0.704244 -1.026175 7 6 0 2.401732 -0.761483 -0.515814 8 6 0 2.401732 0.761483 -0.515813 9 6 0 -1.466981 -1.139616 -0.243261 10 8 0 -2.154903 0.000000 0.218486 11 6 0 -1.466980 1.139616 -0.243261 12 8 0 -1.949483 2.219571 0.057863 13 1 0 0.142230 1.348939 -1.802605 14 1 0 0.142230 -1.348940 -1.802605 15 8 0 -1.949484 -2.219570 0.057864 16 1 0 1.153385 -2.444277 0.191686 17 1 0 2.352542 -1.144358 -1.569776 18 1 0 2.352544 1.144360 -1.569774 19 1 0 1.153385 2.444277 0.191687 20 1 0 0.349000 1.254389 2.245625 21 1 0 0.349000 -1.254390 2.245625 22 1 0 3.376310 -1.129564 -0.088202 23 1 0 3.376310 1.129563 -0.088200 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578004 0.8580968 0.6509529 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 468.6221633706 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: H:\Computational Labs\Mod3\DA2_endo_am1_unfreeze_new_opt_1.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=895364. SCF Done: E(RAM1) = -0.515048024830E-01 A.U. after 2 cycles Convg = 0.2000D-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 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=810656. 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=7.50D-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 -- -1.55276 -1.45886 -1.44114 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19320 -1.18303 -0.96999 -0.89294 -0.87034 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 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -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 0.17502 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19772 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.083420 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.150354 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.150354 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.083420 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.206894 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.206894 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 4.140039 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.140039 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.678884 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.258664 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.678884 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.265265 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.826732 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.826732 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.265265 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.861276 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.909897 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.909897 19 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.861276 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.847285 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.847285 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.900622 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.900622 Mulliken atomic charges: 1 1 C -0.083420 2 C -0.150354 3 C -0.150354 4 C -0.083420 5 C -0.206894 6 C -0.206894 7 C -0.140039 8 C -0.140039 9 C 0.321116 10 O -0.258664 11 C 0.321116 12 O -0.265265 13 H 0.173268 14 H 0.173268 15 O -0.265265 16 H 0.138724 17 H 0.090103 18 H 0.090103 19 H 0.138724 20 H 0.152715 21 H 0.152715 22 H 0.099378 23 H 0.099378 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055304 2 C 0.002361 3 C 0.002361 4 C 0.055304 5 C -0.033626 6 C -0.033626 7 C 0.049443 8 C 0.049443 9 C 0.321116 10 O -0.258664 11 C 0.321116 12 O -0.265265 15 O -0.265265 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.066518 2 C -0.188995 3 C -0.188995 4 C -0.066518 5 C -0.150691 6 C -0.150691 7 C -0.041900 8 C -0.041900 9 C 1.115000 10 O -0.809748 11 C 1.115000 12 O -0.711024 13 H 0.116794 14 H 0.116794 15 O -0.711024 16 H 0.098173 17 H 0.036084 18 H 0.036084 19 H 0.098173 20 H 0.147450 21 H 0.147450 22 H 0.050500 23 H 0.050500 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.031655 2 C -0.041546 3 C -0.041546 4 C 0.031655 5 C -0.033896 6 C -0.033897 7 C 0.044684 8 C 0.044684 9 C 1.115000 10 O -0.809748 11 C 1.115000 12 O -0.711024 13 H 0.000000 14 H 0.000000 15 O -0.711024 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8572 Y= 0.0000 Z= -1.9278 Tot= 6.1663 N-N= 4.686221633706D+02 E-N=-8.394477302225D+02 KE=-4.711706140771D+01 Exact polarizability: 98.589 0.000 121.594 0.849 0.000 82.628 Approx polarizability: 66.325 0.000 116.029 0.815 0.000 72.225 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 --- -806.3859 -1.5408 -1.3459 -0.3840 -0.0104 0.5231 Low frequencies --- 1.5138 62.4316 111.7387 ****** 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 -- -806.3859 62.4316 111.7387 Red. masses -- 6.7021 4.3327 6.8013 Frc consts -- 2.5677 0.0099 0.0500 IR Inten -- 71.5725 1.5333 3.4381 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 0.02 -0.09 -0.06 -0.06 0.16 0.06 0.27 0.00 0.11 3 6 0.02 0.09 -0.06 0.06 0.16 -0.06 0.27 0.00 0.11 4 6 0.24 0.07 0.25 0.09 0.03 -0.12 0.13 0.00 0.05 5 6 -0.23 0.12 -0.23 0.02 0.06 -0.03 0.01 0.00 0.17 6 6 -0.23 -0.12 -0.23 -0.02 0.06 0.03 0.01 0.00 0.17 7 6 -0.01 0.00 0.00 -0.01 -0.11 0.11 0.04 0.00 -0.07 8 6 -0.01 0.00 0.00 0.01 -0.11 -0.11 0.04 0.00 -0.07 9 6 -0.02 0.00 0.01 0.02 -0.02 -0.08 -0.11 0.00 -0.01 10 8 -0.02 0.00 0.03 0.00 -0.07 0.00 -0.17 0.00 -0.10 11 6 -0.02 0.00 0.01 -0.02 -0.02 0.08 -0.11 0.00 -0.01 12 8 0.01 0.00 0.00 -0.03 -0.05 0.19 -0.20 -0.01 -0.15 13 1 0.28 0.12 0.26 -0.09 0.10 0.03 0.04 -0.01 0.17 14 1 0.28 -0.12 0.26 0.09 0.10 -0.03 0.04 0.01 0.17 15 8 0.01 0.00 0.00 0.03 -0.05 -0.19 -0.20 0.01 -0.15 16 1 0.06 -0.02 0.03 -0.18 0.04 0.19 0.12 0.00 0.07 17 1 -0.08 -0.01 0.01 0.07 -0.27 0.17 -0.06 0.00 -0.06 18 1 -0.08 0.01 0.01 -0.07 -0.27 -0.17 -0.06 0.00 -0.06 19 1 0.06 0.02 0.03 0.18 0.04 -0.19 0.12 0.00 0.07 20 1 -0.22 -0.05 -0.10 0.11 0.27 -0.09 0.38 0.00 0.17 21 1 -0.22 0.05 -0.10 -0.11 0.27 0.09 0.38 0.00 0.17 22 1 0.04 0.02 -0.08 -0.06 -0.07 0.25 0.09 0.00 -0.17 23 1 0.04 -0.02 -0.08 0.06 -0.07 -0.25 0.09 0.00 -0.17 4 5 6 A A A Frequencies -- 113.6033 166.3794 188.0490 Red. masses -- 7.1834 15.5206 2.2253 Frc consts -- 0.0546 0.2531 0.0464 IR Inten -- 0.2325 0.9929 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 0.07 0.08 0.04 -0.05 0.00 -0.01 0.02 -0.08 0.00 3 6 -0.07 0.08 -0.04 -0.05 0.00 -0.01 -0.02 -0.08 0.00 4 6 -0.11 0.07 -0.06 -0.02 0.00 -0.01 -0.09 -0.05 -0.03 5 6 -0.02 -0.18 0.05 0.00 0.00 -0.02 0.01 0.02 0.00 6 6 0.02 -0.18 -0.05 0.00 0.00 -0.02 -0.01 0.02 0.00 7 6 0.02 0.14 -0.02 -0.01 0.00 0.02 0.13 0.01 0.12 8 6 -0.02 0.14 0.02 -0.01 0.00 0.02 -0.13 0.01 -0.12 9 6 -0.11 -0.08 -0.02 0.07 0.00 0.08 0.01 0.03 0.00 10 8 0.00 -0.01 0.00 0.44 0.00 0.64 0.00 0.03 0.00 11 6 0.11 -0.08 0.02 0.07 0.00 0.08 -0.01 0.03 0.00 12 8 0.32 -0.02 0.15 -0.21 -0.01 -0.36 0.01 0.04 0.01 13 1 0.02 -0.26 -0.12 -0.04 0.00 -0.04 -0.06 0.02 -0.04 14 1 -0.02 -0.26 0.12 -0.04 0.00 -0.04 0.06 0.02 0.04 15 8 -0.32 -0.02 -0.15 -0.21 0.01 -0.36 -0.01 0.04 -0.01 16 1 0.24 0.05 0.13 -0.01 0.00 -0.01 0.11 -0.05 -0.03 17 1 -0.06 0.16 -0.02 0.01 0.00 0.02 0.38 -0.17 0.18 18 1 0.06 0.16 0.02 0.01 0.00 0.02 -0.38 -0.17 -0.18 19 1 -0.24 0.05 -0.13 -0.01 0.00 -0.01 -0.11 -0.05 0.03 20 1 -0.15 0.07 -0.08 -0.07 0.00 -0.03 0.00 -0.09 0.02 21 1 0.15 0.07 0.08 -0.07 0.00 -0.03 0.00 -0.09 -0.02 22 1 0.07 0.16 -0.12 -0.01 0.00 0.04 0.11 0.24 0.37 23 1 -0.07 0.16 0.12 -0.01 0.00 0.04 -0.11 0.24 -0.37 7 8 9 A A A Frequencies -- 221.7806 241.4430 340.3415 Red. masses -- 4.0734 3.2214 3.0427 Frc consts -- 0.1180 0.1106 0.2077 IR Inten -- 4.6957 0.6168 0.4191 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 -0.09 0.00 -0.17 0.12 -0.02 0.08 -0.15 0.00 -0.05 3 6 -0.09 0.00 -0.17 -0.12 -0.02 -0.08 -0.15 0.00 -0.05 4 6 0.10 0.00 -0.09 -0.16 -0.08 -0.15 0.08 0.03 0.07 5 6 -0.02 0.00 0.07 0.00 0.07 -0.01 0.09 0.00 0.14 6 6 -0.02 0.00 0.07 0.00 0.07 0.01 0.09 0.00 0.14 7 6 0.22 0.00 0.07 -0.02 -0.07 -0.06 -0.07 0.00 -0.11 8 6 0.22 0.00 0.07 0.02 -0.07 0.06 -0.07 0.00 -0.11 9 6 -0.05 0.00 0.05 0.03 0.05 -0.02 0.04 0.00 0.06 10 8 -0.07 0.00 0.02 0.00 0.03 0.00 -0.03 0.00 -0.03 11 6 -0.05 0.00 0.05 -0.03 0.05 0.02 0.04 0.00 0.06 12 8 -0.10 -0.02 0.05 -0.05 0.03 0.04 0.03 0.02 -0.04 13 1 -0.04 -0.01 0.05 -0.08 0.06 -0.05 0.07 0.00 0.13 14 1 -0.04 0.01 0.05 0.08 0.06 0.05 0.07 0.00 0.13 15 8 -0.10 0.02 0.05 0.05 0.03 -0.04 0.03 -0.02 -0.04 16 1 0.14 0.00 -0.11 0.16 -0.08 0.20 0.21 -0.06 0.15 17 1 0.36 0.00 0.06 -0.28 0.01 -0.08 -0.28 0.01 -0.11 18 1 0.36 0.00 0.06 0.28 0.01 0.08 -0.28 -0.01 -0.11 19 1 0.14 0.00 -0.11 -0.16 -0.08 -0.20 0.21 0.06 0.15 20 1 -0.24 0.00 -0.26 -0.24 0.00 -0.17 -0.31 0.00 -0.14 21 1 -0.24 0.00 -0.26 0.24 0.00 0.17 -0.31 0.00 -0.14 22 1 0.15 -0.01 0.22 0.09 -0.13 -0.35 0.03 0.00 -0.33 23 1 0.15 0.01 0.22 -0.09 -0.13 0.35 0.03 0.00 -0.33 10 11 12 A A A Frequencies -- 392.2925 447.5279 492.3748 Red. masses -- 10.8463 7.7056 2.1132 Frc consts -- 0.9834 0.9093 0.3018 IR Inten -- 18.4977 0.2209 0.3116 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 0.04 0.00 -0.03 0.03 -0.02 0.00 0.17 -0.01 0.08 3 6 0.04 0.00 -0.03 -0.03 -0.02 0.00 -0.17 -0.01 -0.08 4 6 -0.03 -0.01 -0.06 0.06 0.00 0.07 0.09 0.03 0.06 5 6 -0.17 0.02 0.10 0.20 -0.02 0.32 0.00 0.01 -0.02 6 6 -0.17 -0.02 0.10 -0.20 -0.02 -0.32 0.00 0.01 0.02 7 6 0.05 0.00 0.05 0.00 -0.04 -0.03 -0.01 -0.01 0.01 8 6 0.05 0.00 0.05 0.00 -0.04 0.03 0.01 -0.01 -0.01 9 6 -0.14 0.01 0.11 0.13 0.08 0.29 0.00 -0.01 -0.02 10 8 -0.25 0.00 0.15 0.00 0.07 0.00 0.00 -0.01 0.00 11 6 -0.14 -0.01 0.11 -0.13 0.08 -0.29 0.00 -0.01 0.02 12 8 0.32 0.28 -0.22 -0.03 -0.01 0.16 0.01 0.00 -0.02 13 1 -0.20 0.01 0.11 -0.09 -0.18 -0.37 0.03 0.05 0.07 14 1 -0.20 -0.01 0.11 0.09 -0.18 0.37 -0.03 0.05 -0.07 15 8 0.32 -0.28 -0.22 0.03 -0.01 -0.16 -0.01 0.00 0.02 16 1 -0.10 0.02 -0.12 -0.02 -0.02 -0.02 -0.13 0.03 -0.06 17 1 0.17 -0.01 0.05 0.03 -0.01 -0.04 0.14 -0.04 0.02 18 1 0.17 0.01 0.05 -0.03 -0.01 0.04 -0.14 -0.04 -0.02 19 1 -0.10 -0.02 -0.12 0.02 -0.02 0.02 0.13 0.03 0.06 20 1 0.07 0.00 -0.01 -0.10 -0.06 -0.02 -0.53 -0.06 -0.26 21 1 0.07 0.00 -0.01 0.10 -0.06 0.02 0.53 -0.06 0.26 22 1 -0.01 0.00 0.18 -0.02 -0.08 -0.01 -0.09 -0.01 0.19 23 1 -0.01 0.00 0.18 0.02 -0.08 0.01 0.09 -0.01 -0.19 13 14 15 A A A Frequencies -- 549.6574 583.1999 600.5821 Red. masses -- 6.4142 5.5391 5.4332 Frc consts -- 1.1418 1.1100 1.1547 IR Inten -- 11.8653 0.8281 0.7992 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 0.01 0.06 -0.06 0.10 0.18 -0.17 -0.11 0.02 0.19 3 6 -0.01 0.06 0.06 -0.10 0.18 0.17 -0.11 -0.02 0.19 4 6 -0.04 0.02 0.04 -0.09 0.06 0.12 0.05 -0.31 0.02 5 6 0.19 0.13 -0.01 -0.06 -0.05 -0.02 -0.04 -0.01 -0.05 6 6 -0.19 0.13 0.01 0.06 -0.05 0.02 -0.04 0.01 -0.05 7 6 0.06 -0.09 -0.06 0.18 -0.20 -0.12 0.15 0.03 -0.11 8 6 -0.06 -0.09 0.06 -0.18 -0.20 0.12 0.15 -0.03 -0.11 9 6 0.23 -0.13 -0.04 -0.09 0.04 0.00 -0.07 0.00 -0.08 10 8 0.00 -0.20 0.00 0.00 0.06 0.00 0.01 0.00 0.06 11 6 -0.23 -0.13 0.04 0.09 0.04 0.00 -0.07 0.00 -0.08 12 8 0.19 0.09 -0.09 -0.05 -0.03 0.02 0.02 0.01 0.02 13 1 -0.32 0.33 0.11 0.12 -0.09 0.01 -0.06 0.00 -0.06 14 1 0.32 0.33 -0.11 -0.12 -0.09 -0.01 -0.06 0.00 -0.06 15 8 -0.19 0.09 0.09 0.05 -0.03 -0.02 0.02 -0.01 0.02 16 1 -0.03 0.02 0.02 -0.06 0.06 0.06 0.07 0.30 0.00 17 1 0.05 -0.05 -0.07 0.28 -0.17 -0.12 -0.11 -0.03 -0.08 18 1 -0.05 -0.05 0.07 -0.28 -0.17 0.12 -0.11 0.03 -0.08 19 1 0.03 0.02 -0.02 0.06 0.06 -0.06 0.07 -0.30 0.00 20 1 0.05 0.02 0.12 -0.09 0.04 0.26 -0.15 0.19 0.01 21 1 -0.05 0.02 -0.12 0.09 0.04 -0.26 -0.15 -0.19 0.01 22 1 0.08 -0.10 -0.12 0.19 -0.14 -0.08 0.16 -0.13 -0.28 23 1 -0.08 -0.10 0.12 -0.19 -0.14 0.08 0.16 0.13 -0.28 16 17 18 A A A Frequencies -- 677.8534 698.3406 732.3189 Red. masses -- 7.2713 12.1320 5.9005 Frc consts -- 1.9685 3.4859 1.8644 IR Inten -- 6.6280 1.3980 5.9369 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 -0.01 -0.01 0.05 0.00 0.00 0.01 0.01 0.00 0.01 3 6 -0.01 0.01 0.05 0.00 0.00 0.01 -0.01 0.00 -0.01 4 6 -0.03 -0.11 -0.02 0.00 -0.02 0.00 -0.03 0.01 -0.02 5 6 -0.05 0.03 -0.11 -0.11 -0.03 0.04 -0.22 0.17 -0.11 6 6 -0.05 -0.03 -0.11 -0.11 0.03 0.04 0.22 0.17 0.11 7 6 0.02 0.01 -0.02 0.01 0.00 0.00 0.01 0.00 0.02 8 6 0.02 -0.01 -0.02 0.01 0.00 0.00 -0.01 0.00 -0.02 9 6 0.26 0.04 0.36 0.06 -0.39 0.06 0.09 -0.05 0.31 10 8 -0.13 0.00 -0.18 0.33 0.00 -0.26 0.00 -0.02 0.00 11 6 0.26 -0.04 0.36 0.06 0.39 0.06 -0.09 -0.05 -0.31 12 8 -0.05 -0.06 -0.09 -0.13 0.37 0.06 0.09 -0.10 0.03 13 1 -0.31 0.09 -0.15 0.01 -0.25 -0.13 0.41 0.19 0.20 14 1 -0.31 -0.09 -0.15 0.01 0.25 -0.13 -0.41 0.19 -0.20 15 8 -0.05 0.06 -0.09 -0.13 -0.37 0.06 -0.09 -0.10 -0.03 16 1 -0.21 0.15 -0.18 0.00 0.02 -0.02 -0.15 0.05 -0.12 17 1 0.03 -0.04 0.00 0.01 0.00 0.00 -0.02 -0.03 0.03 18 1 0.03 0.04 0.00 0.01 0.00 0.00 0.02 -0.03 -0.03 19 1 -0.21 -0.15 -0.18 0.00 -0.02 -0.02 0.15 0.05 0.12 20 1 -0.02 0.06 0.00 -0.01 0.01 0.00 -0.02 0.01 -0.01 21 1 -0.02 -0.06 0.00 -0.01 -0.01 0.00 0.02 0.01 0.01 22 1 -0.02 -0.01 0.04 0.00 0.00 0.00 0.02 0.02 0.01 23 1 -0.02 0.01 0.04 0.00 0.00 0.00 -0.02 0.02 -0.01 19 20 21 A A A Frequencies -- 773.3497 800.3256 801.8204 Red. masses -- 6.3595 1.2579 1.1393 Frc consts -- 2.2409 0.4747 0.4316 IR Inten -- 2.2954 0.9298 62.5579 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 0.00 -0.03 0.02 -0.01 0.01 -0.02 0.06 -0.01 0.01 3 6 0.00 -0.03 -0.02 -0.01 -0.01 -0.02 0.06 0.01 0.01 4 6 -0.02 0.02 -0.01 0.00 0.04 0.00 -0.01 0.00 0.00 5 6 -0.01 0.27 0.24 -0.01 -0.02 -0.02 0.01 0.01 0.03 6 6 0.01 0.27 -0.24 -0.01 0.02 -0.02 0.01 -0.01 0.03 7 6 0.02 -0.01 0.00 0.05 0.00 0.08 0.00 -0.01 0.02 8 6 -0.02 -0.01 0.00 0.05 0.00 0.08 0.00 0.01 0.02 9 6 -0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 -0.01 10 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 11 6 0.25 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 -0.01 12 8 0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.19 0.26 -0.34 -0.23 -0.03 -0.19 0.08 -0.01 0.06 14 1 0.19 0.26 0.34 -0.23 0.03 -0.19 0.08 0.01 0.06 15 8 -0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.13 0.05 -0.12 0.06 -0.05 0.03 -0.39 0.08 -0.27 17 1 -0.03 0.00 -0.01 -0.35 0.26 -0.02 -0.12 0.08 -0.01 18 1 0.03 0.00 0.01 -0.35 -0.26 -0.02 -0.12 -0.08 -0.01 19 1 0.13 0.05 0.12 0.06 0.05 0.03 -0.39 -0.08 -0.27 20 1 0.04 -0.03 0.01 0.12 -0.02 0.07 -0.40 -0.06 -0.22 21 1 -0.04 -0.03 -0.01 0.12 0.02 0.07 -0.40 0.06 -0.22 22 1 0.04 -0.01 -0.06 0.11 -0.24 -0.34 0.03 -0.07 -0.12 23 1 -0.04 -0.01 0.06 0.11 0.24 -0.34 0.03 0.07 -0.12 22 23 24 A A A Frequencies -- 879.6768 895.8289 974.0039 Red. masses -- 1.5251 1.1396 1.5957 Frc consts -- 0.6953 0.5388 0.8919 IR Inten -- 1.6594 15.7498 0.1912 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 -0.01 0.04 -0.08 -0.05 -0.01 -0.04 -0.10 -0.04 0.03 3 6 0.01 0.04 0.08 -0.05 0.01 -0.04 0.10 -0.04 -0.03 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 0.00 0.00 0.02 0.02 0.05 0.00 0.01 6 6 0.01 0.04 0.00 0.00 -0.02 0.02 -0.05 0.00 -0.01 7 6 -0.07 0.02 -0.01 0.02 0.00 0.01 0.07 -0.03 0.01 8 6 0.07 0.02 0.01 0.02 0.00 0.01 -0.07 -0.03 -0.01 9 6 -0.01 0.00 0.01 0.01 0.00 0.01 -0.02 0.00 0.00 10 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.02 0.00 11 6 0.01 0.00 -0.01 0.01 0.00 0.01 0.02 0.00 0.00 12 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 13 1 -0.02 0.06 0.00 0.35 0.09 0.31 0.30 0.15 0.31 14 1 0.02 0.06 0.00 0.35 -0.09 0.31 -0.30 0.15 -0.31 15 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 16 1 0.45 -0.18 0.37 -0.21 0.06 -0.19 0.32 0.01 0.14 17 1 0.12 0.02 -0.01 -0.06 0.09 -0.03 -0.09 -0.07 0.02 18 1 -0.12 0.02 0.01 -0.06 -0.09 -0.03 0.09 -0.07 -0.02 19 1 -0.45 -0.18 -0.37 -0.21 -0.06 -0.19 -0.32 0.01 -0.14 20 1 -0.17 0.01 -0.01 0.35 0.05 0.18 -0.22 -0.05 -0.21 21 1 0.17 0.01 0.01 0.35 -0.05 0.18 0.22 -0.05 0.21 22 1 -0.15 0.02 0.19 0.01 -0.11 -0.09 0.12 -0.03 -0.14 23 1 0.15 0.02 -0.19 0.01 0.11 -0.09 -0.12 -0.03 0.14 25 26 27 A A A Frequencies -- 980.7585 982.9025 995.1548 Red. masses -- 1.3121 1.4263 1.8998 Frc consts -- 0.7436 0.8119 1.1085 IR Inten -- 1.7849 6.1689 0.0641 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 0.05 0.00 0.00 0.11 -0.02 0.07 -0.04 -0.06 0.08 3 6 0.05 0.00 0.00 -0.11 -0.02 -0.07 0.04 -0.06 -0.08 4 6 -0.06 -0.04 -0.05 0.02 0.02 0.01 0.00 0.12 0.00 5 6 -0.01 0.00 -0.03 0.03 0.00 0.02 -0.06 0.01 -0.04 6 6 -0.01 0.00 -0.03 -0.03 0.00 -0.02 0.06 0.01 0.04 7 6 -0.01 0.03 0.03 -0.02 -0.01 -0.01 0.00 -0.04 -0.08 8 6 -0.01 -0.03 0.03 0.02 -0.01 0.01 0.00 -0.04 0.08 9 6 0.01 0.00 0.02 -0.01 0.00 0.00 0.02 0.00 0.01 10 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 11 6 0.01 0.00 0.02 0.01 0.00 0.00 -0.02 0.00 -0.01 12 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 1 0.24 0.18 0.27 0.22 0.11 0.22 -0.33 -0.15 -0.31 14 1 0.24 -0.18 0.27 -0.22 0.11 -0.22 0.33 -0.15 0.31 15 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 1 0.38 -0.05 0.23 0.20 -0.03 0.14 0.26 0.06 0.14 17 1 -0.05 0.18 -0.03 0.02 -0.03 0.00 0.24 -0.06 -0.08 18 1 -0.05 -0.18 -0.03 -0.02 -0.03 0.00 -0.24 -0.06 0.08 19 1 0.38 0.05 0.23 -0.20 -0.03 -0.14 -0.26 0.06 -0.14 20 1 -0.19 -0.01 -0.14 0.49 0.03 0.26 0.10 -0.08 -0.02 21 1 -0.19 0.01 -0.14 -0.49 0.03 -0.26 -0.10 -0.08 0.02 22 1 -0.07 -0.16 -0.01 -0.04 -0.01 0.06 -0.11 -0.13 0.14 23 1 -0.07 0.16 -0.01 0.04 -0.01 -0.06 0.11 -0.13 -0.14 28 29 30 A A A Frequencies -- 1058.7376 1060.3997 1071.3763 Red. masses -- 2.1779 1.6520 1.9842 Frc consts -- 1.4383 1.0944 1.3419 IR Inten -- 1.7683 2.3206 7.1400 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 0.01 -0.02 -0.02 0.05 0.00 -0.04 0.02 0.00 0.00 3 6 0.01 0.02 -0.02 -0.05 0.00 0.04 -0.02 0.00 0.00 4 6 0.07 -0.07 -0.02 0.04 0.04 0.04 0.04 -0.01 0.02 5 6 -0.03 0.01 0.05 -0.04 0.02 0.00 0.06 -0.03 -0.09 6 6 -0.03 -0.01 0.05 0.04 0.02 0.00 -0.06 -0.03 0.09 7 6 -0.10 0.14 0.07 0.01 -0.01 0.12 0.03 0.00 0.04 8 6 -0.10 -0.14 0.07 -0.01 -0.01 -0.12 -0.03 0.00 -0.04 9 6 0.01 0.01 -0.02 0.01 0.01 -0.01 -0.03 -0.03 0.05 10 8 0.03 0.00 -0.01 0.00 -0.06 0.00 0.00 0.16 0.00 11 6 0.01 -0.01 -0.02 -0.01 0.01 0.01 0.03 -0.03 -0.05 12 8 0.01 -0.03 -0.01 0.00 0.02 0.00 0.01 -0.06 0.00 13 1 -0.05 -0.20 -0.11 -0.06 -0.19 -0.22 -0.56 0.30 0.08 14 1 -0.05 0.20 -0.11 0.06 -0.19 0.22 0.56 0.30 -0.08 15 8 0.01 0.03 -0.01 0.00 0.02 0.00 -0.01 -0.06 0.00 16 1 0.25 0.09 -0.45 0.21 -0.01 0.08 0.04 -0.03 0.04 17 1 -0.08 0.18 0.04 -0.40 -0.13 0.16 -0.11 0.04 0.02 18 1 -0.08 -0.18 0.04 0.40 -0.13 -0.16 0.11 0.04 -0.02 19 1 0.25 -0.09 -0.45 -0.21 -0.01 -0.08 -0.04 -0.03 -0.04 20 1 0.09 0.16 -0.08 -0.03 -0.20 0.18 0.03 0.02 0.02 21 1 0.09 -0.16 -0.08 0.03 -0.20 -0.18 -0.03 0.02 -0.02 22 1 -0.08 0.17 0.08 0.11 -0.07 -0.20 0.09 0.00 -0.15 23 1 -0.08 -0.17 0.08 -0.11 -0.08 0.20 -0.09 0.00 0.15 31 32 33 A A A Frequencies -- 1094.0644 1099.5464 1099.6983 Red. masses -- 1.5995 2.3310 1.7799 Frc consts -- 1.1280 1.6604 1.2683 IR Inten -- 5.1847 7.7831 13.9640 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 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.05 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.05 4 6 0.03 0.00 0.00 0.00 0.00 0.00 0.10 -0.08 0.03 5 6 0.11 -0.03 -0.06 -0.12 -0.01 0.10 -0.04 0.02 -0.01 6 6 0.11 0.03 -0.06 -0.12 0.01 0.10 0.04 0.02 0.01 7 6 -0.03 0.03 0.02 0.01 -0.02 0.00 0.10 0.01 -0.02 8 6 -0.03 -0.03 0.02 0.01 0.02 0.00 -0.10 0.01 0.02 9 6 -0.03 -0.02 0.01 0.00 0.04 -0.03 0.00 0.01 0.00 10 8 -0.03 0.00 0.02 0.16 0.00 -0.10 0.00 -0.06 0.00 11 6 -0.03 0.02 0.01 0.00 -0.04 -0.03 0.00 0.01 0.00 12 8 -0.02 0.05 0.02 0.04 -0.06 -0.02 0.00 0.02 0.00 13 1 -0.27 0.55 0.16 -0.43 0.42 0.28 -0.01 -0.12 -0.14 14 1 -0.27 -0.55 0.16 -0.43 -0.42 0.28 0.01 -0.12 0.14 15 8 -0.02 -0.05 0.02 0.04 0.06 -0.02 0.00 0.02 0.00 16 1 -0.03 0.03 -0.16 -0.03 0.00 0.05 0.05 -0.11 0.16 17 1 -0.06 -0.05 0.05 -0.01 -0.03 0.01 0.08 0.25 -0.10 18 1 -0.06 0.05 0.05 -0.01 0.03 0.01 -0.08 0.25 0.10 19 1 -0.03 -0.03 -0.16 -0.03 0.00 0.05 -0.05 -0.11 -0.16 20 1 0.02 0.03 -0.01 0.00 -0.01 0.01 0.14 0.34 -0.19 21 1 0.02 -0.03 -0.01 0.00 0.01 0.01 -0.14 0.34 0.19 22 1 0.05 0.19 -0.01 -0.01 -0.03 0.03 0.23 0.18 -0.22 23 1 0.05 -0.19 -0.01 -0.01 0.03 0.03 -0.23 0.18 0.22 34 35 36 A A A Frequencies -- 1165.4637 1170.7369 1182.0129 Red. masses -- 1.2128 1.1503 1.2223 Frc consts -- 0.9706 0.9289 1.0062 IR Inten -- 1.6768 1.5630 0.7490 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 0.02 0.03 -0.04 0.00 0.01 0.00 0.01 0.02 -0.04 3 6 0.02 -0.03 -0.04 0.00 0.01 0.00 0.01 -0.02 -0.04 4 6 -0.01 -0.04 -0.02 -0.02 0.00 0.00 0.05 -0.04 0.01 5 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 6 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 7 6 0.00 0.00 0.05 0.04 0.00 0.07 -0.04 -0.02 0.02 8 6 0.00 0.00 0.05 -0.04 0.00 -0.07 -0.04 0.02 0.02 9 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.12 -0.06 0.03 0.03 0.00 0.01 -0.06 0.00 -0.04 14 1 0.12 0.06 0.03 -0.03 0.00 -0.01 -0.06 0.00 -0.04 15 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.05 0.03 0.19 0.09 0.00 -0.12 -0.28 0.05 0.34 17 1 -0.26 -0.35 0.19 0.05 0.41 -0.09 0.00 0.11 -0.03 18 1 -0.26 0.35 0.19 -0.05 0.41 0.09 0.00 -0.11 -0.03 19 1 -0.05 -0.03 0.19 -0.09 0.00 0.12 -0.28 -0.05 0.34 20 1 0.03 -0.01 -0.05 0.01 0.05 -0.02 0.13 0.38 -0.25 21 1 0.03 0.01 -0.05 -0.01 0.05 0.02 0.13 -0.38 -0.25 22 1 0.22 0.36 -0.16 -0.16 -0.51 0.07 -0.12 -0.14 0.11 23 1 0.22 -0.36 -0.16 0.16 -0.51 -0.07 -0.12 0.14 0.11 37 38 39 A A A Frequencies -- 1201.5385 1204.1034 1208.9261 Red. masses -- 1.4137 1.1495 3.0677 Frc consts -- 1.2025 0.9819 2.6416 IR Inten -- 1.1213 33.1057 234.0108 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 -0.05 0.07 -0.01 -0.02 0.00 0.00 -0.01 0.00 3 6 -0.02 0.05 0.07 0.01 -0.02 0.00 0.00 -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 -0.01 0.00 0.01 -0.01 -0.01 -0.01 0.05 0.02 6 6 -0.02 0.01 0.00 -0.01 -0.01 0.01 0.01 0.05 -0.02 7 6 0.02 -0.04 0.00 0.02 0.01 0.01 0.02 0.01 0.00 8 6 0.02 0.04 0.00 -0.02 0.01 -0.01 -0.02 0.01 0.00 9 6 0.00 0.00 0.00 -0.03 0.03 0.02 0.12 -0.14 -0.10 10 8 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.25 0.00 11 6 0.00 0.00 0.00 0.03 0.03 -0.02 -0.12 -0.14 0.10 12 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 -0.01 13 1 0.07 0.01 0.04 -0.04 0.08 0.06 0.33 -0.33 -0.16 14 1 0.07 -0.01 0.04 0.04 0.08 -0.06 -0.33 -0.33 0.16 15 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.04 0.01 16 1 0.14 -0.09 -0.15 -0.33 0.01 0.46 -0.18 0.00 0.31 17 1 0.02 -0.08 0.01 0.06 0.21 -0.06 0.02 0.13 -0.04 18 1 0.02 0.08 0.01 -0.06 0.21 0.06 -0.02 0.13 0.04 19 1 0.14 0.09 -0.15 0.33 0.01 -0.46 0.18 0.00 -0.31 20 1 0.04 0.56 -0.24 -0.06 -0.30 0.15 -0.02 -0.14 0.08 21 1 0.04 -0.56 -0.24 0.06 -0.30 -0.15 0.02 -0.14 -0.08 22 1 0.13 0.12 -0.13 0.01 -0.01 0.00 0.03 0.04 -0.01 23 1 0.13 -0.12 -0.13 -0.01 -0.01 0.00 -0.03 0.04 0.01 40 41 42 A A A Frequencies -- 1240.4244 1306.5492 1335.6765 Red. masses -- 1.1164 2.8470 1.3215 Frc consts -- 1.0121 2.8634 1.3891 IR Inten -- 2.6938 10.9640 0.0580 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 -0.01 0.01 0.02 0.00 -0.01 -0.01 0.01 -0.06 -0.04 3 6 -0.01 -0.01 0.02 0.00 -0.01 0.01 -0.01 -0.06 0.04 4 6 0.00 0.02 -0.01 -0.02 0.00 0.00 -0.05 0.02 0.06 5 6 -0.02 -0.01 0.00 0.19 0.08 -0.16 -0.01 -0.01 0.01 6 6 -0.02 0.01 0.00 -0.19 0.08 0.16 0.01 -0.01 -0.01 7 6 0.00 0.05 0.00 -0.01 0.00 0.00 0.01 0.04 0.00 8 6 0.00 -0.05 0.00 0.01 0.00 0.00 -0.01 0.04 0.00 9 6 0.00 0.00 0.00 -0.08 0.04 0.05 0.01 0.00 0.00 10 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.08 0.04 -0.05 -0.01 0.00 0.00 12 8 0.00 0.00 0.00 0.02 -0.05 -0.01 0.00 0.00 0.00 13 1 0.03 0.00 0.02 0.23 -0.56 -0.17 -0.03 0.04 0.01 14 1 0.03 0.00 0.02 -0.23 -0.56 0.17 0.03 0.04 -0.01 15 8 0.00 0.00 0.00 -0.02 -0.05 0.01 0.00 0.00 0.00 16 1 -0.17 -0.01 0.20 -0.05 0.01 0.02 -0.21 0.02 0.30 17 1 0.25 0.39 -0.14 -0.02 -0.01 0.01 -0.15 -0.22 0.10 18 1 0.25 -0.39 -0.14 0.02 -0.01 -0.01 0.15 -0.22 -0.10 19 1 -0.17 0.01 0.20 0.05 0.01 -0.02 0.21 0.02 -0.30 20 1 -0.02 -0.04 0.03 0.01 0.08 -0.05 0.07 0.39 -0.22 21 1 -0.02 0.04 0.03 -0.01 0.08 0.05 -0.07 0.39 0.22 22 1 0.19 0.35 -0.16 -0.04 -0.03 0.05 -0.11 -0.21 0.07 23 1 0.19 -0.35 -0.16 0.04 -0.03 -0.05 0.11 -0.21 -0.07 43 44 45 A A A Frequencies -- 1391.4345 1391.4887 1403.8565 Red. masses -- 1.1131 8.0482 1.4331 Frc consts -- 1.2697 9.1813 1.6641 IR Inten -- 2.6337 207.6053 10.5641 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 0.00 0.01 0.00 -0.01 0.00 0.01 0.01 0.02 -0.02 3 6 0.00 0.01 0.00 -0.01 0.00 0.01 0.01 -0.02 -0.02 4 6 0.01 -0.02 -0.01 0.00 0.01 -0.01 0.02 -0.04 0.00 5 6 0.00 0.00 0.00 -0.12 -0.02 0.08 0.00 0.00 0.01 6 6 0.00 0.00 0.00 -0.12 0.02 0.08 0.00 0.00 0.01 7 6 -0.03 0.05 0.02 0.02 0.00 -0.01 -0.08 -0.08 0.05 8 6 0.03 0.05 -0.02 0.02 0.00 -0.01 -0.08 0.08 0.05 9 6 0.00 0.00 0.00 0.34 -0.22 -0.24 0.02 -0.01 -0.01 10 8 0.00 0.00 0.00 -0.28 0.00 0.19 -0.01 0.00 0.01 11 6 0.00 0.00 0.00 0.34 0.22 -0.24 0.02 0.01 -0.01 12 8 0.00 0.00 0.00 -0.02 -0.03 0.01 0.00 0.00 0.00 13 1 0.03 -0.02 0.00 -0.23 0.24 0.18 -0.04 0.02 0.00 14 1 -0.03 -0.02 0.00 -0.23 -0.24 0.18 -0.04 -0.02 0.00 15 8 0.00 0.00 0.00 -0.02 0.03 0.01 0.00 0.00 0.00 16 1 -0.02 -0.01 0.01 -0.03 -0.01 0.02 0.10 0.04 -0.10 17 1 0.44 -0.24 0.08 -0.15 0.06 -0.02 0.48 -0.12 0.03 18 1 -0.44 -0.24 -0.08 -0.15 -0.06 -0.02 0.48 0.12 0.03 19 1 0.02 -0.01 -0.01 -0.03 0.01 0.02 0.10 -0.04 -0.10 20 1 -0.01 -0.04 0.03 0.00 0.01 0.01 0.01 -0.04 0.00 21 1 0.01 -0.04 -0.03 0.00 -0.01 0.01 0.01 0.04 0.00 22 1 0.07 -0.25 -0.41 -0.02 0.08 0.14 0.11 -0.17 -0.42 23 1 -0.07 -0.25 0.41 -0.02 -0.08 0.14 0.11 0.17 -0.42 46 47 48 A A A Frequencies -- 1408.2404 1441.4027 1480.0431 Red. masses -- 2.1025 2.3167 5.6590 Frc consts -- 2.4566 2.8359 7.3036 IR Inten -- 1.5203 3.1193 98.2172 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 0.00 -0.01 0.00 -0.01 0.05 0.04 0.04 -0.14 -0.08 3 6 0.00 0.01 0.00 0.01 0.05 -0.04 0.04 0.14 -0.08 4 6 -0.03 0.05 0.01 0.07 -0.08 -0.04 -0.15 -0.06 0.07 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.09 0.37 0.04 6 6 0.00 0.00 0.00 0.00 0.00 0.01 0.09 -0.37 0.04 7 6 0.03 0.21 -0.02 0.14 0.11 -0.11 0.05 0.00 -0.02 8 6 0.03 -0.21 -0.02 -0.14 0.11 0.11 0.05 0.00 -0.02 9 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 -0.03 10 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 11 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.03 -0.03 12 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 13 1 -0.02 0.01 0.00 0.00 -0.01 -0.01 -0.43 -0.07 0.01 14 1 -0.02 -0.01 0.00 0.00 -0.01 0.01 -0.43 0.07 0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 16 1 -0.18 -0.04 0.16 0.01 -0.07 -0.06 0.12 0.01 0.11 17 1 0.21 -0.37 0.16 -0.26 -0.35 0.10 0.08 0.10 -0.05 18 1 0.21 0.37 0.16 0.26 -0.35 -0.10 0.08 -0.10 -0.05 19 1 -0.18 0.04 0.16 -0.01 -0.07 0.06 0.12 -0.01 0.11 20 1 0.00 0.07 -0.03 -0.03 -0.24 0.13 0.05 0.06 -0.01 21 1 0.00 -0.07 -0.03 0.03 -0.24 -0.13 0.05 -0.06 -0.01 22 1 -0.05 -0.34 -0.25 -0.17 -0.30 0.19 0.13 0.16 -0.09 23 1 -0.05 0.34 -0.25 0.17 -0.30 -0.19 0.13 -0.16 -0.09 49 50 51 A A A Frequencies -- 1544.9560 1672.4982 1695.3798 Red. masses -- 4.5390 9.5412 8.4343 Frc consts -- 6.3832 15.7248 14.2835 IR Inten -- 2.8012 13.5529 18.2360 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 0.05 0.24 -0.11 -0.07 0.43 0.17 0.14 -0.19 -0.31 3 6 0.05 -0.24 -0.11 -0.07 -0.43 0.17 -0.14 -0.19 0.31 4 6 -0.15 -0.01 0.23 0.12 0.13 -0.17 0.21 0.13 -0.34 5 6 -0.01 -0.06 0.00 -0.01 0.33 -0.03 0.02 -0.01 0.00 6 6 -0.01 0.06 0.00 -0.01 -0.33 -0.03 -0.02 -0.01 0.00 7 6 0.06 0.03 -0.06 -0.03 0.01 0.01 0.07 0.01 -0.06 8 6 0.06 -0.03 -0.06 -0.03 -0.01 0.01 -0.07 0.01 0.06 9 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 13 1 0.01 0.01 -0.04 -0.04 -0.05 0.21 0.05 0.01 0.04 14 1 0.01 -0.01 -0.04 -0.04 0.05 0.21 -0.05 0.01 -0.04 15 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 16 1 0.19 0.05 -0.34 0.04 -0.10 -0.12 0.11 0.15 -0.08 17 1 0.10 0.13 -0.07 -0.10 -0.08 0.03 0.14 0.05 -0.04 18 1 0.10 -0.13 -0.07 -0.10 0.08 0.03 -0.14 0.05 0.04 19 1 0.19 -0.05 -0.34 0.04 0.10 -0.12 -0.11 0.15 0.08 20 1 0.13 0.15 -0.32 -0.02 -0.02 -0.06 -0.04 0.30 0.00 21 1 0.13 -0.15 -0.32 -0.02 0.02 -0.06 0.04 0.30 0.00 22 1 0.05 0.09 -0.01 -0.07 -0.09 0.06 0.03 0.01 -0.04 23 1 0.05 -0.09 -0.01 -0.07 0.09 0.06 -0.03 0.01 0.04 52 53 54 A A A Frequencies -- 2099.3514 2175.7810 2985.5540 Red. masses -- 13.1578 12.8776 1.0862 Frc consts -- 34.1667 35.9182 5.7043 IR Inten -- 616.7937 199.7997 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 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 -0.04 0.03 -0.06 0.01 0.04 0.00 0.00 0.00 6 6 0.03 -0.04 -0.03 -0.06 -0.01 0.04 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.05 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.05 9 6 0.27 0.49 -0.17 0.24 0.53 -0.15 0.00 0.00 0.00 10 8 0.00 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 11 6 -0.27 0.49 0.17 0.24 -0.53 -0.15 0.00 0.00 0.00 12 8 0.15 -0.34 -0.10 -0.14 0.31 0.09 0.00 0.00 0.00 13 1 0.00 0.02 0.03 -0.02 -0.07 0.03 0.00 0.00 0.00 14 1 0.00 0.02 -0.03 -0.02 0.07 0.03 0.00 0.00 0.00 15 8 -0.15 -0.34 0.10 -0.14 -0.31 0.09 0.00 0.00 0.00 16 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.39 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.39 19 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 20 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.01 0.00 0.00 0.50 -0.19 0.20 23 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.50 -0.19 -0.20 55 56 57 A A A Frequencies -- 3008.0720 3078.3856 3079.2751 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8248 5.8568 5.8771 IR Inten -- 11.2902 6.3387 2.0285 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 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 6 0.04 0.00 0.05 0.02 -0.02 -0.03 0.02 -0.03 -0.03 8 6 0.04 0.00 0.05 0.02 0.02 -0.03 -0.02 -0.03 0.03 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 1 0.00 -0.14 -0.36 0.04 0.19 0.55 0.04 0.18 0.53 18 1 0.00 0.14 -0.36 0.04 -0.19 0.55 -0.04 0.18 -0.53 19 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 22 1 -0.51 0.20 -0.21 -0.34 0.12 -0.17 -0.36 0.13 -0.18 23 1 -0.51 -0.20 -0.21 -0.34 -0.12 -0.17 0.36 0.13 0.18 58 59 60 A A A Frequencies -- 3164.4635 3165.4309 3179.5151 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3636 6.3609 6.4201 IR Inten -- 49.6862 10.5005 46.0262 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 -0.01 -0.01 -0.05 -0.01 0.00 0.01 0.00 2 6 0.01 0.01 -0.01 0.01 0.00 -0.01 0.02 0.03 -0.04 3 6 -0.01 0.01 0.01 0.01 0.00 -0.01 -0.02 0.03 0.04 4 6 0.01 -0.05 0.01 -0.01 0.05 -0.01 0.00 0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 14 1 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.09 0.68 0.07 0.09 0.67 0.07 -0.02 -0.16 -0.02 17 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 18 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 19 1 -0.09 0.68 -0.07 0.09 -0.67 0.07 0.02 -0.16 0.02 20 1 0.07 -0.08 -0.12 -0.08 0.10 0.14 0.31 -0.35 -0.51 21 1 -0.07 -0.08 0.12 -0.08 -0.10 0.14 -0.31 -0.35 0.51 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3189.8852 3220.1753 3226.9858 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5156 6.6018 6.6719 IR Inten -- 73.8728 52.8119 86.2491 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 -0.03 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 0.03 0.04 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 0.00 0.00 0.00 -0.02 0.04 0.04 0.02 -0.04 -0.04 6 6 0.00 0.00 0.00 0.02 0.04 -0.04 0.02 0.04 -0.04 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.02 -0.02 -0.28 -0.42 0.50 -0.27 -0.42 0.50 14 1 0.01 -0.02 -0.02 0.28 -0.42 -0.50 -0.27 0.42 0.50 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.03 0.18 0.02 0.00 -0.02 0.00 0.00 0.02 0.00 17 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.03 -0.18 0.02 0.00 -0.02 0.00 0.00 -0.02 0.00 20 1 0.30 -0.34 -0.50 0.00 0.00 0.00 0.01 -0.01 -0.02 21 1 0.30 0.34 -0.50 0.00 0.00 0.00 0.01 0.01 -0.02 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1434.839062103.190752772.46043 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): 1.25780 0.85810 0.65095 1 imaginary frequencies ignored. Zero-point vibrational energy 485714.7 (Joules/Mol) 116.08861 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.83 160.77 163.45 239.38 270.56 (Kelvin) 319.09 347.38 489.67 564.42 643.89 708.42 790.83 839.09 864.10 975.28 1004.76 1053.64 1112.68 1151.49 1153.64 1265.66 1288.90 1401.37 1411.09 1414.18 1431.80 1523.29 1525.68 1541.47 1574.11 1582.00 1582.22 1676.84 1684.43 1700.65 1728.74 1732.43 1739.37 1784.69 1879.83 1921.74 2001.96 2002.04 2019.83 2026.14 2073.85 2129.45 2222.84 2406.35 2439.27 3020.49 3130.46 4295.54 4327.94 4429.10 4430.38 4552.95 4554.34 4574.61 4589.53 4633.11 4642.91 Zero-point correction= 0.184999 (Hartree/Particle) Thermal correction to Energy= 0.195188 Thermal correction to Enthalpy= 0.196132 Thermal correction to Gibbs Free Energy= 0.148855 Sum of electronic and zero-point Energies= 0.133494 Sum of electronic and thermal Energies= 0.143683 Sum of electronic and thermal Enthalpies= 0.144628 Sum of electronic and thermal Free Energies= 0.097350 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.482 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 1.945 Vibration 7 0.658 1.777 1.792 Vibration 8 0.720 1.595 1.211 Vibration 9 0.760 1.487 0.991 Vibration 10 0.807 1.366 0.803 Vibration 11 0.848 1.267 0.677 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 0.340052D-68 -68.468454 -157.654442 Total V=0 0.421684D+17 16.624987 38.280447 Vib (Bot) 0.351650D-82 -82.453890 -189.857098 Vib (Bot) 1 0.330671D+01 0.519396 1.195953 Vib (Bot) 2 0.183227D+01 0.262990 0.605556 Vib (Bot) 3 0.180147D+01 0.255626 0.588601 Vib (Bot) 4 0.121266D+01 0.083739 0.192817 Vib (Bot) 5 0.106505D+01 0.027370 0.063022 Vib (Bot) 6 0.891222D+00 -0.050014 -0.115162 Vib (Bot) 7 0.811585D+00 -0.090666 -0.208766 Vib (Bot) 8 0.545467D+00 -0.263232 -0.606113 Vib (Bot) 9 0.456894D+00 -0.340185 -0.783304 Vib (Bot) 10 0.383956D+00 -0.415719 -0.957228 Vib (Bot) 11 0.336049D+00 -0.473597 -1.090498 Vib (Bot) 12 0.285604D+00 -0.544236 -1.253150 Vib (Bot) 13 0.260449D+00 -0.584278 -1.345350 Vib (Bot) 14 0.248476D+00 -0.604715 -1.392408 Vib (V=0) 0.436065D+03 2.639551 6.077791 Vib (V=0) 1 0.384430D+01 0.584817 1.346591 Vib (V=0) 2 0.239927D+01 0.380079 0.875163 Vib (V=0) 3 0.236957D+01 0.374669 0.862707 Vib (V=0) 4 0.181170D+01 0.258085 0.594263 Vib (V=0) 5 0.167658D+01 0.224423 0.516754 Vib (V=0) 6 0.152190D+01 0.182386 0.419958 Vib (V=0) 7 0.145324D+01 0.162338 0.373797 Vib (V=0) 8 0.123996D+01 0.093406 0.215075 Vib (V=0) 9 0.117731D+01 0.070892 0.163234 Vib (V=0) 10 0.113041D+01 0.053238 0.122584 Vib (V=0) 11 0.110244D+01 0.042353 0.097522 Vib (V=0) 12 0.107582D+01 0.031740 0.073084 Vib (V=0) 13 0.106377D+01 0.026847 0.061817 Vib (V=0) 14 0.105834D+01 0.024624 0.056699 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103543D+07 6.015120 13.850326 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000060 0.000000115 -0.000000244 2 6 0.000000061 0.000000111 0.000000006 3 6 0.000000066 -0.000000110 0.000000016 4 6 0.000000054 -0.000000116 -0.000000233 5 6 -0.000000051 0.000000118 0.000000070 6 6 -0.000000053 -0.000000125 0.000000069 7 6 -0.000000083 -0.000000005 0.000000070 8 6 -0.000000069 0.000000010 0.000000066 9 6 0.000000111 0.000000026 -0.000000036 10 8 -0.000000006 0.000000006 0.000000063 11 6 0.000000108 -0.000000025 -0.000000039 12 8 -0.000000010 -0.000000002 -0.000000005 13 1 -0.000000030 -0.000000017 0.000000062 14 1 -0.000000036 0.000000015 0.000000065 15 8 -0.000000004 -0.000000002 0.000000001 16 1 -0.000000015 0.000000012 0.000000068 17 1 -0.000000003 0.000000002 0.000000002 18 1 0.000000003 0.000000001 -0.000000001 19 1 -0.000000014 -0.000000012 0.000000066 20 1 -0.000000031 -0.000000021 0.000000000 21 1 -0.000000028 0.000000022 -0.000000002 22 1 -0.000000013 0.000000018 -0.000000029 23 1 -0.000000015 -0.000000020 -0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000244 RMS 0.000000066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000166 RMS 0.000000021 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 --- -0.03100 0.00034 0.00160 0.00265 0.00470 Eigenvalues --- 0.00472 0.00577 0.00732 0.00772 0.00833 Eigenvalues --- 0.00948 0.01161 0.01194 0.01323 0.01365 Eigenvalues --- 0.01597 0.01605 0.01686 0.01950 0.01981 Eigenvalues --- 0.02123 0.02234 0.02411 0.02413 0.02574 Eigenvalues --- 0.03187 0.03309 0.03351 0.03454 0.04954 Eigenvalues --- 0.05078 0.05099 0.05532 0.06005 0.09096 Eigenvalues --- 0.09357 0.10414 0.13162 0.13215 0.19191 Eigenvalues --- 0.22244 0.24865 0.26080 0.26716 0.28694 Eigenvalues --- 0.28936 0.31543 0.31577 0.31899 0.32584 Eigenvalues --- 0.33995 0.34318 0.34626 0.35181 0.35803 Eigenvalues --- 0.37754 0.38407 0.39943 0.41706 0.53002 Eigenvalues --- 0.64743 1.17460 1.18093 Eigenvectors required to have negative eigenvalues: R12 R2 R24 R20 R4 1 -0.34396 -0.34396 -0.21864 -0.21864 -0.16437 R14 R21 R17 R7 R10 1 -0.16437 -0.15857 -0.15857 -0.12617 -0.12617 Angle between quadratic step and forces= 69.04 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63249 0.00000 0.00000 0.00000 0.00000 2.63249 R2 4.08632 0.00000 0.00000 0.00000 0.00000 4.08632 R3 2.81670 0.00000 0.00000 0.00000 0.00000 2.81670 R4 4.53400 0.00000 0.00000 0.00000 0.00000 4.53400 R5 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R6 2.64040 0.00000 0.00000 0.00000 0.00000 2.64040 R7 5.11438 0.00000 0.00000 0.00000 0.00000 5.11437 R8 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R9 2.63249 0.00000 0.00000 0.00000 0.00000 2.63249 R10 5.11438 0.00000 0.00000 0.00000 0.00000 5.11437 R11 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R12 4.08632 0.00000 0.00000 0.00000 0.00000 4.08632 R13 2.81670 0.00000 0.00000 0.00000 0.00000 2.81670 R14 4.53400 0.00000 0.00000 0.00000 0.00000 4.53400 R15 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R16 2.66166 0.00000 0.00000 0.00000 0.00000 2.66166 R17 5.15485 0.00000 0.00000 0.00000 0.00000 5.15485 R18 2.81424 0.00000 0.00000 0.00000 0.00000 2.81424 R19 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R20 4.83925 0.00000 0.00000 0.00000 0.00000 4.83925 R21 5.15485 0.00000 0.00000 0.00000 0.00000 5.15485 R22 2.81424 0.00000 0.00000 0.00000 0.00000 2.81424 R23 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R24 4.83925 0.00000 0.00000 0.00000 0.00000 4.83925 R25 2.87799 0.00000 0.00000 0.00000 0.00000 2.87799 R26 2.12108 0.00000 0.00000 0.00000 0.00000 2.12108 R27 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R28 2.12108 0.00000 0.00000 0.00000 0.00000 2.12108 R29 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R30 2.66255 0.00000 0.00000 0.00000 0.00000 2.66255 R31 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R32 2.66255 0.00000 0.00000 0.00000 0.00000 2.66255 R33 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 2.15917 0.00000 0.00000 0.00000 0.00000 2.15917 A3 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A4 1.44858 0.00000 0.00000 0.00000 0.00000 1.44858 A5 2.02907 0.00000 0.00000 0.00000 0.00000 2.02907 A6 1.42425 0.00000 0.00000 0.00000 0.00000 1.42425 A7 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 A8 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A9 1.57287 0.00000 0.00000 0.00000 0.00000 1.57287 A10 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A11 2.07221 0.00000 0.00000 0.00000 0.00000 2.07220 A12 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 A13 1.57287 0.00000 0.00000 0.00000 0.00000 1.57287 A14 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A15 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A16 2.07221 0.00000 0.00000 0.00000 0.00000 2.07221 A17 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A18 2.15917 0.00000 0.00000 0.00000 0.00000 2.15917 A19 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A20 1.44858 0.00000 0.00000 0.00000 0.00000 1.44858 A21 2.02907 0.00000 0.00000 0.00000 0.00000 2.02907 A22 1.42425 0.00000 0.00000 0.00000 0.00000 1.42425 A23 1.87757 0.00000 0.00000 0.00000 0.00000 1.87757 A24 1.74572 0.00000 0.00000 0.00000 0.00000 1.74572 A25 1.56872 0.00000 0.00000 0.00000 0.00000 1.56872 A26 0.95472 0.00000 0.00000 0.00000 0.00000 0.95472 A27 1.42419 0.00000 0.00000 0.00000 0.00000 1.42419 A28 2.08082 0.00000 0.00000 0.00000 0.00000 2.08082 A29 0.84576 0.00000 0.00000 0.00000 0.00000 0.84576 A30 1.59178 0.00000 0.00000 0.00000 0.00000 1.59178 A31 1.86748 0.00000 0.00000 0.00000 0.00000 1.86748 A32 2.20170 0.00000 0.00000 0.00000 0.00000 2.20170 A33 2.31785 0.00000 0.00000 0.00000 0.00000 2.31785 A34 2.31865 0.00000 0.00000 0.00000 0.00000 2.31865 A35 1.31143 0.00000 0.00000 0.00000 0.00000 1.31142 A36 0.86067 0.00000 0.00000 0.00000 0.00000 0.86067 A37 2.10329 0.00000 0.00000 0.00000 0.00000 2.10329 A38 1.56844 0.00000 0.00000 0.00000 0.00000 1.56844 A39 1.28969 0.00000 0.00000 0.00000 0.00000 1.28968 A40 1.56872 0.00000 0.00000 0.00000 0.00000 1.56872 A41 0.95471 0.00000 0.00000 0.00000 0.00000 0.95472 A42 1.42419 0.00000 0.00000 0.00000 0.00000 1.42419 A43 2.08082 0.00000 0.00000 0.00000 0.00000 2.08082 A44 0.84576 0.00000 0.00000 0.00000 0.00000 0.84576 A45 1.87757 0.00000 0.00000 0.00000 0.00000 1.87757 A46 1.74572 0.00000 0.00000 0.00000 0.00000 1.74572 A47 1.59178 0.00000 0.00000 0.00000 0.00000 1.59178 A48 1.86748 0.00000 0.00000 0.00000 0.00000 1.86748 A49 2.20170 0.00000 0.00000 0.00000 0.00000 2.20170 A50 2.31785 0.00000 0.00000 0.00000 0.00000 2.31785 A51 2.31865 0.00000 0.00000 0.00000 0.00000 2.31865 A52 1.31143 0.00000 0.00000 0.00000 0.00000 1.31142 A53 0.86067 0.00000 0.00000 0.00000 0.00000 0.86067 A54 2.10329 0.00000 0.00000 0.00000 0.00000 2.10329 A55 1.56844 0.00000 0.00000 0.00000 0.00000 1.56844 A56 1.28969 0.00000 0.00000 0.00000 0.00000 1.28968 A57 1.98199 0.00000 0.00000 0.00000 0.00000 1.98199 A58 1.92130 0.00000 0.00000 0.00000 0.00000 1.92130 A59 1.87546 0.00000 0.00000 0.00000 0.00000 1.87546 A60 1.54981 0.00000 0.00000 0.00000 0.00000 1.54981 A61 1.35762 0.00000 0.00000 0.00000 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-1.20254 D113 1.51778 0.00000 0.00000 0.00000 0.00000 1.51778 D114 -1.63397 0.00000 0.00000 0.00000 0.00000 -1.63397 D115 -0.00566 0.00000 0.00000 0.00000 0.00000 -0.00566 D116 3.12578 0.00000 0.00000 0.00000 0.00000 3.12577 D117 1.88401 0.00000 0.00000 0.00000 0.00000 1.88401 D118 -1.26774 0.00000 0.00000 0.00000 0.00000 -1.26774 D119 -2.68735 0.00000 0.00000 0.00000 0.00000 -2.68735 D120 0.44409 0.00000 0.00000 0.00000 0.00000 0.44409 D121 2.35436 0.00000 0.00000 0.00000 0.00000 2.35436 D122 -0.79739 0.00000 0.00000 0.00000 0.00000 -0.79739 D123 1.55339 0.00000 0.00000 0.00000 0.00000 1.55339 D124 -2.79755 0.00000 0.00000 0.00000 0.00000 -2.79755 D125 -0.98661 0.00000 0.00000 0.00000 0.00000 -0.98661 D126 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D127 1.93225 0.00000 0.00000 0.00000 0.00000 1.93225 D128 -2.54000 0.00000 0.00000 0.00000 0.00000 -2.54000 D129 2.00238 0.00000 0.00000 0.00000 0.00000 2.00238 D130 -2.34855 0.00000 0.00000 0.00000 0.00000 -2.34855 D131 -0.53762 0.00000 0.00000 0.00000 0.00000 -0.53762 D132 -2.22038 0.00000 0.00000 0.00000 0.00000 -2.22038 D133 -0.28813 0.00000 0.00000 0.00000 0.00000 -0.28813 D134 1.52280 0.00000 0.00000 0.00000 0.00000 1.52280 D135 2.64297 0.00000 0.00000 0.00000 0.00000 2.64297 D136 -1.70797 0.00000 0.00000 0.00000 0.00000 -1.70797 D137 0.10297 0.00000 0.00000 0.00000 0.00000 0.10296 D138 -1.51778 0.00000 0.00000 0.00000 0.00000 -1.51778 D139 1.63397 0.00000 0.00000 0.00000 0.00000 1.63397 D140 -1.94921 0.00000 0.00000 0.00000 0.00000 -1.94921 D141 1.20254 0.00000 0.00000 0.00000 0.00000 1.20254 D142 0.00566 0.00000 0.00000 0.00000 0.00000 0.00566 D143 -3.12578 0.00000 0.00000 0.00000 0.00000 -3.12577 D144 -1.88401 0.00000 0.00000 0.00000 0.00000 -1.88401 D145 1.26774 0.00000 0.00000 0.00000 0.00000 1.26774 D146 2.68735 0.00000 0.00000 0.00000 0.00000 2.68735 D147 -0.44409 0.00000 0.00000 0.00000 0.00000 -0.44409 D148 -2.35436 0.00000 0.00000 0.00000 0.00000 -2.35436 D149 0.79739 0.00000 0.00000 0.00000 0.00000 0.79739 D150 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D151 -0.82533 0.00000 0.00000 0.00000 0.00000 -0.82533 D152 -2.16125 0.00000 0.00000 0.00000 0.00000 -2.16125 D153 2.09103 0.00000 0.00000 0.00000 0.00000 2.09103 D154 0.82533 0.00000 0.00000 0.00000 0.00000 0.82533 D155 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D156 -1.33591 0.00000 0.00000 0.00000 0.00000 -1.33591 D157 2.91636 0.00000 0.00000 0.00000 0.00000 2.91636 D158 2.16125 0.00000 0.00000 0.00000 0.00000 2.16125 D159 1.33591 0.00000 0.00000 0.00000 0.00000 1.33591 D160 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D161 -2.03091 0.00000 0.00000 0.00000 0.00000 -2.03091 D162 -2.09103 0.00000 0.00000 0.00000 0.00000 -2.09103 D163 -2.91637 0.00000 0.00000 0.00000 0.00000 -2.91636 D164 2.03090 0.00000 0.00000 0.00000 0.00000 2.03091 D165 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D166 0.00921 0.00000 0.00000 0.00000 0.00000 0.00921 D167 -3.12435 0.00000 0.00000 0.00000 0.00000 -3.12435 D168 -0.00921 0.00000 0.00000 0.00000 0.00000 -0.00921 D169 3.12435 0.00000 0.00000 0.00000 0.00000 3.12435 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000005 0.001800 YES RMS Displacement 0.000001 0.001200 YES Predicted change in Energy=-1.125210D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3931 -DE/DX = 0.0 ! ! R2 R(1,5) 2.1624 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4905 -DE/DX = 0.0 ! ! R4 R(1,14) 2.3993 -DE/DX = 0.0 ! ! R5 R(1,16) 1.1024 -DE/DX = 0.0 ! ! R6 R(2,3) 1.3972 -DE/DX = 0.0 ! ! R7 R(2,5) 2.7064 -DE/DX = 0.0 ! ! R8 R(2,21) 1.1006 -DE/DX = 0.0 ! ! R9 R(3,4) 1.3931 -DE/DX = 0.0 ! ! R10 R(3,6) 2.7064 -DE/DX = 0.0 ! ! R11 R(3,20) 1.1006 -DE/DX = 0.0 ! ! R12 R(4,6) 2.1624 -DE/DX = 0.0 ! ! R13 R(4,8) 1.4905 -DE/DX = 0.0 ! ! R14 R(4,13) 2.3993 -DE/DX = 0.0 ! ! R15 R(4,19) 1.1024 -DE/DX = 0.0 ! ! R16 R(5,6) 1.4085 -DE/DX = 0.0 ! ! R17 R(5,7) 2.7278 -DE/DX = 0.0 ! ! R18 R(5,9) 1.4892 -DE/DX = 0.0 ! ! R19 R(5,14) 1.0929 -DE/DX = 0.0 ! ! R20 R(5,16) 2.5608 -DE/DX = 0.0 ! ! R21 R(6,8) 2.7278 -DE/DX = 0.0 ! ! R22 R(6,11) 1.4892 -DE/DX = 0.0 ! ! R23 R(6,13) 1.0929 -DE/DX = 0.0 ! ! R24 R(6,19) 2.5608 -DE/DX = 0.0 ! ! R25 R(7,8) 1.523 -DE/DX = 0.0 ! ! R26 R(7,17) 1.1224 -DE/DX = 0.0 ! ! R27 R(7,22) 1.1261 -DE/DX = 0.0 ! ! R28 R(8,18) 1.1224 -DE/DX = 0.0 ! ! R29 R(8,23) 1.1261 -DE/DX = 0.0 ! ! R30 R(9,10) 1.409 -DE/DX = 0.0 ! ! R31 R(9,15) 1.2206 -DE/DX = 0.0 ! ! R32 R(10,11) 1.409 -DE/DX = 0.0 ! ! R33 R(11,12) 1.2206 -DE/DX = 0.0 ! ! A1 A(2,1,7) 119.9215 -DE/DX = 0.0 ! ! A2 A(2,1,14) 123.7115 -DE/DX = 0.0 ! ! A3 A(2,1,16) 119.9727 -DE/DX = 0.0 ! ! A4 A(7,1,14) 82.9973 -DE/DX = 0.0 ! ! A5 A(7,1,16) 116.2572 -DE/DX = 0.0 ! ! A6 A(14,1,16) 81.6037 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.2163 -DE/DX = 0.0 ! ! A8 A(1,2,21) 120.7315 -DE/DX = 0.0 ! ! A9 A(3,2,5) 90.1191 -DE/DX = 0.0 ! ! A10 A(3,2,21) 120.3283 -DE/DX = 0.0 ! ! A11 A(5,2,21) 118.7286 -DE/DX = 0.0 ! ! A12 A(2,3,4) 118.2163 -DE/DX = 0.0 ! ! A13 A(2,3,6) 90.1191 -DE/DX = 0.0 ! ! A14 A(2,3,20) 120.3283 -DE/DX = 0.0 ! ! A15 A(4,3,20) 120.7315 -DE/DX = 0.0 ! ! A16 A(6,3,20) 118.7286 -DE/DX = 0.0 ! ! A17 A(3,4,8) 119.9215 -DE/DX = 0.0 ! ! A18 A(3,4,13) 123.7115 -DE/DX = 0.0 ! ! A19 A(3,4,19) 119.9727 -DE/DX = 0.0 ! ! A20 A(8,4,13) 82.9973 -DE/DX = 0.0 ! ! A21 A(8,4,19) 116.2572 -DE/DX = 0.0 ! ! A22 A(13,4,19) 81.6037 -DE/DX = 0.0 ! ! A23 A(1,5,6) 107.577 -DE/DX = 0.0 ! ! A24 A(1,5,9) 100.0221 -DE/DX = 0.0 ! ! A25 A(2,5,6) 89.8809 -DE/DX = 0.0 ! ! A26 A(2,5,7) 54.7011 -DE/DX = 0.0 ! ! A27 A(2,5,9) 81.6 -DE/DX = 0.0 ! ! A28 A(2,5,14) 119.2222 -DE/DX = 0.0 ! ! A29 A(2,5,16) 48.4585 -DE/DX = 0.0 ! ! A30 A(6,5,7) 91.2023 -DE/DX = 0.0 ! ! A31 A(6,5,9) 106.9985 -DE/DX = 0.0 ! ! A32 A(6,5,14) 126.1484 -DE/DX = 0.0 ! ! A33 A(6,5,16) 132.8032 -DE/DX = 0.0 ! ! A34 A(7,5,9) 132.8489 -DE/DX = 0.0 ! ! A35 A(7,5,14) 75.1392 -DE/DX = 0.0 ! ! A36 A(7,5,16) 49.3125 -DE/DX = 0.0 ! ! A37 A(9,5,14) 120.5096 -DE/DX = 0.0 ! ! A38 A(9,5,16) 89.865 -DE/DX = 0.0 ! ! A39 A(14,5,16) 73.8935 -DE/DX = 0.0 ! ! A40 A(3,6,5) 89.8809 -DE/DX = 0.0 ! ! A41 A(3,6,8) 54.7011 -DE/DX = 0.0 ! ! A42 A(3,6,11) 81.6 -DE/DX = 0.0 ! ! A43 A(3,6,13) 119.2222 -DE/DX = 0.0 ! ! A44 A(3,6,19) 48.4585 -DE/DX = 0.0 ! ! A45 A(4,6,5) 107.577 -DE/DX = 0.0 ! ! A46 A(4,6,11) 100.0221 -DE/DX = 0.0 ! ! A47 A(5,6,8) 91.2023 -DE/DX = 0.0 ! ! A48 A(5,6,11) 106.9985 -DE/DX = 0.0 ! ! A49 A(5,6,13) 126.1484 -DE/DX = 0.0 ! ! A50 A(5,6,19) 132.8032 -DE/DX = 0.0 ! ! A51 A(8,6,11) 132.8489 -DE/DX = 0.0 ! ! A52 A(8,6,13) 75.1392 -DE/DX = 0.0 ! ! A53 A(8,6,19) 49.3125 -DE/DX = 0.0 ! ! A54 A(11,6,13) 120.5096 -DE/DX = 0.0 ! ! A55 A(11,6,19) 89.865 -DE/DX = 0.0 ! ! A56 A(13,6,19) 73.8935 -DE/DX = 0.0 ! ! A57 A(1,7,8) 113.5599 -DE/DX = 0.0 ! ! A58 A(1,7,17) 110.0826 -DE/DX = 0.0 ! ! A59 A(1,7,22) 107.456 -DE/DX = 0.0 ! ! A60 A(5,7,8) 88.7977 -DE/DX = 0.0 ! ! A61 A(5,7,17) 77.7859 -DE/DX = 0.0 ! ! A62 A(5,7,22) 158.1036 -DE/DX = 0.0 ! ! A63 A(8,7,17) 109.9447 -DE/DX = 0.0 ! ! A64 A(8,7,22) 109.0782 -DE/DX = 0.0 ! ! A65 A(17,7,22) 106.4388 -DE/DX = 0.0 ! ! A66 A(4,8,7) 113.5599 -DE/DX = 0.0 ! ! A67 A(4,8,18) 110.0826 -DE/DX = 0.0 ! ! A68 A(4,8,23) 107.456 -DE/DX = 0.0 ! ! A69 A(6,8,7) 88.7976 -DE/DX = 0.0 ! ! A70 A(6,8,18) 77.786 -DE/DX = 0.0 ! ! A71 A(6,8,23) 158.1036 -DE/DX = 0.0 ! ! A72 A(7,8,18) 109.9447 -DE/DX = 0.0 ! ! A73 A(7,8,23) 109.0782 -DE/DX = 0.0 ! ! A74 A(18,8,23) 106.4388 -DE/DX = 0.0 ! ! A75 A(5,9,10) 109.0179 -DE/DX = 0.0 ! ! A76 A(5,9,15) 134.7616 -DE/DX = 0.0 ! ! A77 A(10,9,15) 116.2183 -DE/DX = 0.0 ! ! A78 A(9,10,11) 107.9643 -DE/DX = 0.0 ! ! A79 A(6,11,10) 109.0179 -DE/DX = 0.0 ! ! A80 A(6,11,12) 134.7616 -DE/DX = 0.0 ! ! A81 A(10,11,12) 116.2183 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 33.6771 -DE/DX = 0.0 ! ! D2 D(7,1,2,21) -156.0385 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) -68.7322 -DE/DX = 0.0 ! ! D4 D(14,1,2,21) 101.5522 -DE/DX = 0.0 ! ! D5 D(16,1,2,3) -169.2273 -DE/DX = 0.0 ! ! D6 D(16,1,2,21) 1.0571 -DE/DX = 0.0 ! ! D7 D(2,1,7,8) -32.2119 -DE/DX = 0.0 ! ! D8 D(2,1,7,17) -155.9673 -DE/DX = 0.0 ! ! D9 D(2,1,7,22) 88.513 -DE/DX = 0.0 ! ! D10 D(14,1,7,8) 92.8517 -DE/DX = 0.0 ! ! D11 D(14,1,7,17) -30.9036 -DE/DX = 0.0 ! ! D12 D(14,1,7,22) -146.4234 -DE/DX = 0.0 ! ! D13 D(16,1,7,8) 169.8702 -DE/DX = 0.0 ! ! D14 D(16,1,7,17) 46.1149 -DE/DX = 0.0 ! ! D15 D(16,1,7,22) -69.4049 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D17 D(1,2,3,6) 46.4013 -DE/DX = 0.0 ! ! D18 D(1,2,3,20) 170.325 -DE/DX = 0.0 ! ! D19 D(5,2,3,4) -46.4013 -DE/DX = 0.0 ! ! D20 D(5,2,3,6) 0.0 -DE/DX = 0.0 ! ! D21 D(5,2,3,20) 123.9237 -DE/DX = 0.0 ! ! D22 D(21,2,3,4) -170.325 -DE/DX = 0.0 ! ! D23 D(21,2,3,6) -123.9237 -DE/DX = 0.0 ! ! D24 D(21,2,3,20) 0.0 -DE/DX = 0.0 ! ! D25 D(3,2,5,6) 0.0 -DE/DX = 0.0 ! ! D26 D(3,2,5,7) 91.5576 -DE/DX = 0.0 ! ! D27 D(3,2,5,9) -107.207 -DE/DX = 0.0 ! ! D28 D(3,2,5,14) 132.4338 -DE/DX = 0.0 ! ! D29 D(3,2,5,16) 155.4591 -DE/DX = 0.0 ! ! D30 D(21,2,5,6) 125.2382 -DE/DX = 0.0 ! ! D31 D(21,2,5,7) -143.2043 -DE/DX = 0.0 ! ! D32 D(21,2,5,9) 18.0312 -DE/DX = 0.0 ! ! D33 D(21,2,5,14) -102.3281 -DE/DX = 0.0 ! ! D34 D(21,2,5,16) -79.3028 -DE/DX = 0.0 ! ! D35 D(2,3,4,8) -33.6771 -DE/DX = 0.0 ! ! D36 D(2,3,4,13) 68.7322 -DE/DX = 0.0 ! ! D37 D(2,3,4,19) 169.2273 -DE/DX = 0.0 ! ! D38 D(20,3,4,8) 156.0385 -DE/DX = 0.0 ! ! D39 D(20,3,4,13) -101.5522 -DE/DX = 0.0 ! ! D40 D(20,3,4,19) -1.0571 -DE/DX = 0.0 ! ! D41 D(2,3,6,5) 0.0 -DE/DX = 0.0 ! ! D42 D(2,3,6,8) -91.5576 -DE/DX = 0.0 ! ! D43 D(2,3,6,11) 107.207 -DE/DX = 0.0 ! ! D44 D(2,3,6,13) -132.4337 -DE/DX = 0.0 ! ! D45 D(2,3,6,19) -155.4591 -DE/DX = 0.0 ! ! D46 D(20,3,6,5) -125.2382 -DE/DX = 0.0 ! ! D47 D(20,3,6,8) 143.2043 -DE/DX = 0.0 ! ! D48 D(20,3,6,11) -18.0312 -DE/DX = 0.0 ! ! D49 D(20,3,6,13) 102.3281 -DE/DX = 0.0 ! ! D50 D(20,3,6,19) 79.3028 -DE/DX = 0.0 ! ! D51 D(3,4,8,7) 32.212 -DE/DX = 0.0 ! ! D52 D(3,4,8,18) 155.9673 -DE/DX = 0.0 ! ! D53 D(3,4,8,23) -88.5129 -DE/DX = 0.0 ! ! D54 D(13,4,8,7) -92.8516 -DE/DX = 0.0 ! ! D55 D(13,4,8,18) 30.9037 -DE/DX = 0.0 ! ! D56 D(13,4,8,23) 146.4235 -DE/DX = 0.0 ! ! D57 D(19,4,8,7) -169.8702 -DE/DX = 0.0 ! ! D58 D(19,4,8,18) -46.1148 -DE/DX = 0.0 ! ! D59 D(19,4,8,23) 69.405 -DE/DX = 0.0 ! ! D60 D(1,5,6,3) -25.5457 -DE/DX = 0.0 ! ! D61 D(1,5,6,4) 0.0 -DE/DX = 0.0 ! ! D62 D(1,5,6,8) 29.1434 -DE/DX = 0.0 ! ! D63 D(1,5,6,11) -106.7221 -DE/DX = 0.0 ! ! D64 D(1,5,6,13) 101.5444 -DE/DX = 0.0 ! ! D65 D(1,5,6,19) -0.4765 -DE/DX = 0.0 ! ! D66 D(2,5,6,3) 0.0 -DE/DX = 0.0 ! ! D67 D(2,5,6,4) 25.5456 -DE/DX = 0.0 ! ! D68 D(2,5,6,8) 54.689 -DE/DX = 0.0 ! ! D69 D(2,5,6,11) -81.1765 -DE/DX = 0.0 ! ! D70 D(2,5,6,13) 127.09 -DE/DX = 0.0 ! ! D71 D(2,5,6,19) 25.0692 -DE/DX = 0.0 ! ! D72 D(7,5,6,3) -54.6891 -DE/DX = 0.0 ! ! D73 D(7,5,6,4) -29.1434 -DE/DX = 0.0 ! ! D74 D(7,5,6,8) 0.0 -DE/DX = 0.0 ! ! D75 D(7,5,6,11) -135.8655 -DE/DX = 0.0 ! ! D76 D(7,5,6,13) 72.401 -DE/DX = 0.0 ! ! D77 D(7,5,6,19) -29.6199 -DE/DX = 0.0 ! ! D78 D(9,5,6,3) 81.1765 -DE/DX = 0.0 ! ! D79 D(9,5,6,4) 106.7221 -DE/DX = 0.0 ! ! D80 D(9,5,6,8) 135.8655 -DE/DX = 0.0 ! ! D81 D(9,5,6,11) 0.0 -DE/DX = 0.0 ! ! D82 D(9,5,6,13) -151.7335 -DE/DX = 0.0 ! ! D83 D(9,5,6,19) 106.2456 -DE/DX = 0.0 ! ! D84 D(14,5,6,3) -127.0901 -DE/DX = 0.0 ! ! D85 D(14,5,6,4) -101.5444 -DE/DX = 0.0 ! ! D86 D(14,5,6,8) -72.401 -DE/DX = 0.0 ! ! D87 D(14,5,6,11) 151.7335 -DE/DX = 0.0 ! ! D88 D(14,5,6,13) 0.0 -DE/DX = 0.0 ! ! D89 D(14,5,6,19) -102.0209 -DE/DX = 0.0 ! ! D90 D(16,5,6,3) -25.0692 -DE/DX = 0.0 ! ! D91 D(16,5,6,4) 0.4764 -DE/DX = 0.0 ! ! D92 D(16,5,6,8) 29.6199 -DE/DX = 0.0 ! ! D93 D(16,5,6,11) -106.2457 -DE/DX = 0.0 ! ! D94 D(16,5,6,13) 102.0208 -DE/DX = 0.0 ! ! D95 D(16,5,6,19) 0.0 -DE/DX = 0.0 ! ! D96 D(2,5,7,8) -89.0026 -DE/DX = 0.0 ! ! D97 D(2,5,7,17) 160.2876 -DE/DX = 0.0 ! ! D98 D(2,5,7,22) 56.5288 -DE/DX = 0.0 ! ! D99 D(6,5,7,8) 0.0 -DE/DX = 0.0 ! ! D100 D(6,5,7,17) -110.7097 -DE/DX = 0.0 ! ! D101 D(6,5,7,22) 145.5315 -DE/DX = 0.0 ! ! D102 D(9,5,7,8) -114.7279 -DE/DX = 0.0 ! ! D103 D(9,5,7,17) 134.5623 -DE/DX = 0.0 ! ! D104 D(9,5,7,22) 30.8035 -DE/DX = 0.0 ! ! D105 D(14,5,7,8) 127.2186 -DE/DX = 0.0 ! ! D106 D(14,5,7,17) 16.5088 -DE/DX = 0.0 ! ! D107 D(14,5,7,22) -87.25 -DE/DX = 0.0 ! ! D108 D(16,5,7,8) -151.4308 -DE/DX = 0.0 ! ! D109 D(16,5,7,17) 97.8595 -DE/DX = 0.0 ! ! D110 D(16,5,7,22) -5.8994 -DE/DX = 0.0 ! ! D111 D(1,5,9,10) 111.6815 -DE/DX = 0.0 ! ! D112 D(1,5,9,15) -68.9004 -DE/DX = 0.0 ! ! D113 D(2,5,9,10) 86.9624 -DE/DX = 0.0 ! ! D114 D(2,5,9,15) -93.6196 -DE/DX = 0.0 ! ! D115 D(6,5,9,10) -0.3243 -DE/DX = 0.0 ! ! D116 D(6,5,9,15) 179.0937 -DE/DX = 0.0 ! ! D117 D(7,5,9,10) 107.9457 -DE/DX = 0.0 ! ! D118 D(7,5,9,15) -72.6362 -DE/DX = 0.0 ! ! D119 D(14,5,9,10) -153.9738 -DE/DX = 0.0 ! ! D120 D(14,5,9,15) 25.4443 -DE/DX = 0.0 ! ! D121 D(16,5,9,10) 134.8947 -DE/DX = 0.0 ! ! D122 D(16,5,9,15) -45.6872 -DE/DX = 0.0 ! ! D123 D(3,6,8,7) 89.0027 -DE/DX = 0.0 ! ! D124 D(3,6,8,18) -160.2876 -DE/DX = 0.0 ! ! D125 D(3,6,8,23) -56.5286 -DE/DX = 0.0 ! ! D126 D(5,6,8,7) 0.0 -DE/DX = 0.0 ! ! D127 D(5,6,8,18) 110.7098 -DE/DX = 0.0 ! ! D128 D(5,6,8,23) -145.5312 -DE/DX = 0.0 ! ! D129 D(11,6,8,7) 114.728 -DE/DX = 0.0 ! ! D130 D(11,6,8,18) -134.5623 -DE/DX = 0.0 ! ! D131 D(11,6,8,23) -30.8033 -DE/DX = 0.0 ! ! D132 D(13,6,8,7) -127.2185 -DE/DX = 0.0 ! ! D133 D(13,6,8,18) -16.5088 -DE/DX = 0.0 ! ! D134 D(13,6,8,23) 87.2502 -DE/DX = 0.0 ! ! D135 D(19,6,8,7) 151.4309 -DE/DX = 0.0 ! ! D136 D(19,6,8,18) -97.8594 -DE/DX = 0.0 ! ! D137 D(19,6,8,23) 5.8996 -DE/DX = 0.0 ! ! D138 D(3,6,11,10) -86.9623 -DE/DX = 0.0 ! ! D139 D(3,6,11,12) 93.6196 -DE/DX = 0.0 ! ! D140 D(4,6,11,10) -111.6815 -DE/DX = 0.0 ! ! D141 D(4,6,11,12) 68.9004 -DE/DX = 0.0 ! ! D142 D(5,6,11,10) 0.3243 -DE/DX = 0.0 ! ! D143 D(5,6,11,12) -179.0937 -DE/DX = 0.0 ! ! D144 D(8,6,11,10) -107.9457 -DE/DX = 0.0 ! ! D145 D(8,6,11,12) 72.6362 -DE/DX = 0.0 ! ! D146 D(13,6,11,10) 153.9738 -DE/DX = 0.0 ! ! D147 D(13,6,11,12) -25.4443 -DE/DX = 0.0 ! ! D148 D(19,6,11,10) -134.8947 -DE/DX = 0.0 ! ! D149 D(19,6,11,12) 45.6872 -DE/DX = 0.0 ! ! D150 D(1,7,8,4) -0.0001 -DE/DX = 0.0 ! ! D151 D(1,7,8,6) -47.2882 -DE/DX = 0.0 ! ! D152 D(1,7,8,18) -123.8304 -DE/DX = 0.0 ! ! D153 D(1,7,8,23) 119.8072 -DE/DX = 0.0 ! ! D154 D(5,7,8,4) 47.2881 -DE/DX = 0.0 ! ! D155 D(5,7,8,6) 0.0 -DE/DX = 0.0 ! ! D156 D(5,7,8,18) -76.5423 -DE/DX = 0.0 ! ! D157 D(5,7,8,23) 167.0954 -DE/DX = 0.0 ! ! D158 D(17,7,8,4) 123.8303 -DE/DX = 0.0 ! ! D159 D(17,7,8,6) 76.5422 -DE/DX = 0.0 ! ! D160 D(17,7,8,18) -0.0001 -DE/DX = 0.0 ! ! D161 D(17,7,8,23) -116.3624 -DE/DX = 0.0 ! ! D162 D(22,7,8,4) -119.8073 -DE/DX = 0.0 ! ! D163 D(22,7,8,6) -167.0954 -DE/DX = 0.0 ! ! D164 D(22,7,8,18) 116.3623 -DE/DX = 0.0 ! ! D165 D(22,7,8,23) -0.0001 -DE/DX = 0.0 ! ! D166 D(5,9,10,11) 0.5275 -DE/DX = 0.0 ! ! D167 D(15,9,10,11) -179.012 -DE/DX = 0.0 ! ! D168 D(9,10,11,6) -0.5275 -DE/DX = 0.0 ! ! 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WE LEARN WISDOM FROM FAILURE MUCH MORE THAN FROM SUCCESS. WE DISCOVER WHAT WILL DO BY FINDING OUT WHAT WILL NOT DO... AND HE WHO NEVER MADE A MISTAKE NEVER MADE A DISCOVERY Job cpu time: 0 days 0 hours 0 minutes 2.0 seconds. File lengths (MBytes): RWF= 42 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 10 18:36:04 2011.