Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/42143/Gau-1433.inp -scrdir=/home/scan-user-1/run/42143/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 1436. 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. 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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: EM64L-G09RevB.01 12-Aug-2010 22-Mar-2011 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5368507.cx1/rwf ---------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq rb3lyp/6-31g(d) geom=connectivity ---------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 2 B4 1 A3 4 D2 0 H 3 B5 2 A4 1 D3 0 O 4 B6 3 A5 2 D4 0 O 1 B7 2 A6 3 D5 0 O 4 B8 3 A7 2 D6 0 H 2 B9 1 A8 8 D7 0 C 2 B10 1 A9 8 D8 0 C 11 B11 2 A10 1 D9 0 C 11 B12 2 A11 1 D10 0 H 12 B13 11 A12 2 D11 0 H 12 B14 11 A13 2 D12 0 C 12 B15 11 A14 2 D13 0 C 13 B16 11 A15 2 D14 0 H 13 B17 11 A16 2 D15 0 H 16 B18 12 A17 11 D16 0 H 16 B19 12 A18 11 D17 0 C 17 B20 13 A19 11 D18 0 H 17 B21 13 A20 11 D19 0 H 21 B22 17 A21 13 D20 0 Variables: B1 1.48801 B2 1.4101 B3 1.48823 B4 1.09248 B5 1.09259 B6 1.2205 B7 1.22051 B8 1.40959 B9 2.56124 B10 2.17191 B11 1.48968 B12 1.3943 B13 1.12402 B14 1.12616 B15 1.52207 B16 1.39673 B17 1.09948 B18 1.12401 B19 1.12615 B20 1.39448 B21 1.09947 B22 1.10228 A1 106.99282 A2 106.98103 A3 120.42387 A4 125.97795 A5 134.85114 A6 134.8607 A7 109.05148 A8 89.59082 A9 99.55025 A10 99.78863 A11 92.69003 A12 110.24251 A13 107.31787 A14 113.51707 A15 118.11704 A16 120.76854 A17 110.02118 A18 109.15828 A19 118.11433 A20 120.39678 A21 120.475 D1 -0.01792 D2 -153.14801 D3 -151.12153 D4 -179.23806 D5 179.27667 D6 0.58998 D7 -45.76979 D8 -69.08168 D9 -49.93657 D10 -170.70414 D11 57.97374 D12 173.3182 D13 -65.97884 D14 68.53087 D15 -101.78121 D16 124.12976 D17 -119.60034 D18 -0.01538 D19 -170.36158 D20 -169.02087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.488 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.2205 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.4097 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.4165 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4101 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0925 calculate D2E/DX2 analytically ! ! R7 R(2,10) 2.5612 calculate D2E/DX2 analytically ! ! R8 R(2,11) 2.1719 calculate D2E/DX2 analytically ! ! R9 R(2,13) 2.6354 calculate D2E/DX2 analytically ! ! R10 R(3,4) 1.4882 calculate D2E/DX2 analytically ! ! R11 R(3,6) 1.0926 calculate D2E/DX2 analytically ! ! R12 R(3,17) 2.6343 calculate D2E/DX2 analytically ! ! R13 R(3,21) 2.169 calculate D2E/DX2 analytically ! ! R14 R(3,23) 2.559 calculate D2E/DX2 analytically ! ! R15 R(4,7) 1.2205 calculate D2E/DX2 analytically ! ! R16 R(4,9) 1.4096 calculate D2E/DX2 analytically ! ! R17 R(4,19) 2.4161 calculate D2E/DX2 analytically ! ! R18 R(5,11) 2.4244 calculate D2E/DX2 analytically ! ! R19 R(5,13) 2.6436 calculate D2E/DX2 analytically ! ! R20 R(6,17) 2.6437 calculate D2E/DX2 analytically ! ! R21 R(6,21) 2.4227 calculate D2E/DX2 analytically ! ! R22 R(7,19) 2.6927 calculate D2E/DX2 analytically ! ! R23 R(8,14) 2.6932 calculate D2E/DX2 analytically ! ! R24 R(9,14) 2.7574 calculate D2E/DX2 analytically ! ! R25 R(9,19) 2.7578 calculate D2E/DX2 analytically ! ! R26 R(10,11) 1.1022 calculate D2E/DX2 analytically ! ! R27 R(11,12) 1.4897 calculate D2E/DX2 analytically ! ! R28 R(11,13) 1.3943 calculate D2E/DX2 analytically ! ! R29 R(12,14) 1.124 calculate D2E/DX2 analytically ! ! R30 R(12,15) 1.1262 calculate D2E/DX2 analytically ! ! R31 R(12,16) 1.5221 calculate D2E/DX2 analytically ! ! R32 R(13,17) 1.3967 calculate D2E/DX2 analytically ! ! R33 R(13,18) 1.0995 calculate D2E/DX2 analytically ! ! R34 R(16,19) 1.124 calculate D2E/DX2 analytically ! ! R35 R(16,20) 1.1261 calculate D2E/DX2 analytically ! ! R36 R(16,21) 1.4898 calculate D2E/DX2 analytically ! ! R37 R(17,21) 1.3945 calculate D2E/DX2 analytically ! ! R38 R(17,22) 1.0995 calculate D2E/DX2 analytically ! ! R39 R(21,23) 1.1023 calculate D2E/DX2 analytically ! ! A1 A(2,1,8) 134.8607 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 109.0515 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 92.3775 calculate D2E/DX2 analytically ! ! A4 A(8,1,9) 116.0876 calculate D2E/DX2 analytically ! ! A5 A(1,2,3) 106.9928 calculate D2E/DX2 analytically ! ! A6 A(1,2,5) 120.4239 calculate D2E/DX2 analytically ! ! A7 A(1,2,10) 89.5908 calculate D2E/DX2 analytically ! ! A8 A(1,2,11) 99.5503 calculate D2E/DX2 analytically ! ! A9 A(1,2,13) 130.9316 calculate D2E/DX2 analytically ! ! A10 A(3,2,5) 126.0025 calculate D2E/DX2 analytically ! ! A11 A(3,2,10) 132.6686 calculate D2E/DX2 analytically ! ! A12 A(3,2,11) 107.4169 calculate D2E/DX2 analytically ! ! A13 A(3,2,13) 89.851 calculate D2E/DX2 analytically ! ! A14 A(5,2,10) 74.6649 calculate D2E/DX2 analytically ! ! A15 A(10,2,13) 49.3908 calculate D2E/DX2 analytically ! ! A16 A(2,3,4) 106.981 calculate D2E/DX2 analytically ! ! A17 A(2,3,6) 125.978 calculate D2E/DX2 analytically ! ! A18 A(2,3,17) 89.8583 calculate D2E/DX2 analytically ! ! A19 A(2,3,21) 107.4589 calculate D2E/DX2 analytically ! ! A20 A(2,3,23) 132.7343 calculate D2E/DX2 analytically ! ! A21 A(4,3,6) 120.3994 calculate D2E/DX2 analytically ! ! A22 A(4,3,17) 130.971 calculate D2E/DX2 analytically ! ! A23 A(4,3,21) 99.5766 calculate D2E/DX2 analytically ! ! A24 A(4,3,23) 89.6192 calculate D2E/DX2 analytically ! ! A25 A(6,3,23) 74.6802 calculate D2E/DX2 analytically ! ! A26 A(17,3,23) 49.4253 calculate D2E/DX2 analytically ! ! A27 A(3,4,7) 134.8511 calculate D2E/DX2 analytically ! ! A28 A(3,4,9) 109.0515 calculate D2E/DX2 analytically ! ! A29 A(3,4,19) 92.3676 calculate D2E/DX2 analytically ! ! A30 A(7,4,9) 116.0972 calculate D2E/DX2 analytically ! ! A31 A(1,9,4) 107.9143 calculate D2E/DX2 analytically ! ! A32 A(1,9,19) 100.9172 calculate D2E/DX2 analytically ! ! A33 A(4,9,14) 100.8995 calculate D2E/DX2 analytically ! ! A34 A(14,9,19) 49.1063 calculate D2E/DX2 analytically ! ! A35 A(2,11,12) 99.7886 calculate D2E/DX2 analytically ! ! A36 A(5,11,10) 81.1847 calculate D2E/DX2 analytically ! ! A37 A(5,11,12) 126.1613 calculate D2E/DX2 analytically ! ! A38 A(10,11,12) 115.867 calculate D2E/DX2 analytically ! ! A39 A(10,11,13) 120.4889 calculate D2E/DX2 analytically ! ! A40 A(12,11,13) 119.7076 calculate D2E/DX2 analytically ! ! A41 A(11,12,14) 110.2425 calculate D2E/DX2 analytically ! ! A42 A(11,12,15) 107.3179 calculate D2E/DX2 analytically ! ! A43 A(11,12,16) 113.5171 calculate D2E/DX2 analytically ! ! A44 A(14,12,15) 106.2854 calculate D2E/DX2 analytically ! ! A45 A(14,12,16) 110.0249 calculate D2E/DX2 analytically ! ! A46 A(15,12,16) 109.1582 calculate D2E/DX2 analytically ! ! A47 A(2,13,17) 90.1043 calculate D2E/DX2 analytically ! ! A48 A(2,13,18) 115.7762 calculate D2E/DX2 analytically ! ! A49 A(5,13,17) 104.1548 calculate D2E/DX2 analytically ! ! A50 A(5,13,18) 91.9114 calculate D2E/DX2 analytically ! ! A51 A(11,13,17) 118.117 calculate D2E/DX2 analytically ! ! A52 A(11,13,18) 120.7685 calculate D2E/DX2 analytically ! ! A53 A(17,13,18) 120.3939 calculate D2E/DX2 analytically ! ! A54 A(1,14,12) 106.8253 calculate D2E/DX2 analytically ! ! A55 A(8,14,9) 48.3712 calculate D2E/DX2 analytically ! ! A56 A(8,14,12) 125.7848 calculate D2E/DX2 analytically ! ! A57 A(9,14,12) 112.0476 calculate D2E/DX2 analytically ! ! A58 A(12,16,19) 110.0212 calculate D2E/DX2 analytically ! ! A59 A(12,16,20) 109.1583 calculate D2E/DX2 analytically ! ! A60 A(12,16,21) 113.517 calculate D2E/DX2 analytically ! ! A61 A(19,16,20) 106.2878 calculate D2E/DX2 analytically ! ! A62 A(19,16,21) 110.2455 calculate D2E/DX2 analytically ! ! A63 A(20,16,21) 107.3163 calculate D2E/DX2 analytically ! ! A64 A(3,17,13) 90.1863 calculate D2E/DX2 analytically ! ! A65 A(3,17,22) 115.7594 calculate D2E/DX2 analytically ! ! A66 A(6,17,13) 104.2542 calculate D2E/DX2 analytically ! ! A67 A(6,17,22) 91.8883 calculate D2E/DX2 analytically ! ! A68 A(13,17,21) 118.1143 calculate D2E/DX2 analytically ! ! A69 A(13,17,22) 120.3968 calculate D2E/DX2 analytically ! ! A70 A(21,17,22) 120.7678 calculate D2E/DX2 analytically ! ! A71 A(4,19,16) 106.7926 calculate D2E/DX2 analytically ! ! A72 A(7,19,9) 48.3725 calculate D2E/DX2 analytically ! ! A73 A(7,19,16) 125.7606 calculate D2E/DX2 analytically ! ! A74 A(9,19,16) 112.0109 calculate D2E/DX2 analytically ! ! A75 A(3,21,16) 99.8488 calculate D2E/DX2 analytically ! ! A76 A(6,21,16) 126.2403 calculate D2E/DX2 analytically ! ! A77 A(6,21,23) 81.1749 calculate D2E/DX2 analytically ! ! A78 A(16,21,17) 119.6787 calculate D2E/DX2 analytically ! ! A79 A(16,21,23) 115.852 calculate D2E/DX2 analytically ! ! A80 A(17,21,23) 120.475 calculate D2E/DX2 analytically ! ! D1 D(8,1,2,3) 179.2767 calculate D2E/DX2 analytically ! ! D2 D(8,1,2,5) 26.117 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,10) -45.7698 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,11) -69.0817 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,13) -75.5696 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,3) -0.5596 calculate D2E/DX2 analytically ! ! D7 D(9,1,2,5) -153.7193 calculate D2E/DX2 analytically ! ! D8 D(9,1,2,10) 134.3939 calculate D2E/DX2 analytically ! ! D9 D(9,1,2,11) 111.082 calculate D2E/DX2 analytically ! ! D10 D(9,1,2,13) 104.5941 calculate D2E/DX2 analytically ! ! D11 D(14,1,2,3) -89.394 calculate D2E/DX2 analytically ! ! D12 D(14,1,2,5) 117.4462 calculate D2E/DX2 analytically ! ! D13 D(14,1,2,10) 45.5595 calculate D2E/DX2 analytically ! ! D14 D(14,1,2,11) 22.2476 calculate D2E/DX2 analytically ! ! D15 D(14,1,2,13) 15.7597 calculate D2E/DX2 analytically ! ! D16 D(2,1,9,4) 0.9287 calculate D2E/DX2 analytically ! ! D17 D(2,1,9,19) -62.0337 calculate D2E/DX2 analytically ! ! D18 D(8,1,9,4) -178.9421 calculate D2E/DX2 analytically ! ! D19 D(8,1,9,19) 118.0955 calculate D2E/DX2 analytically ! ! D20 D(2,1,14,12) 3.9997 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,4) -0.0179 calculate D2E/DX2 analytically ! ! D22 D(1,2,3,6) -151.1215 calculate D2E/DX2 analytically ! ! D23 D(1,2,3,17) 133.203 calculate D2E/DX2 analytically ! ! D24 D(1,2,3,21) 106.1463 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,23) 105.8049 calculate D2E/DX2 analytically ! ! D26 D(5,2,3,4) 151.2144 calculate D2E/DX2 analytically ! ! D27 D(5,2,3,6) 0.1108 calculate D2E/DX2 analytically ! ! D28 D(5,2,3,17) -75.5646 calculate D2E/DX2 analytically ! ! D29 D(5,2,3,21) -102.6213 calculate D2E/DX2 analytically ! ! D30 D(5,2,3,23) -102.9627 calculate D2E/DX2 analytically ! ! D31 D(10,2,3,4) -105.7731 calculate D2E/DX2 analytically ! ! D32 D(10,2,3,6) 103.1233 calculate D2E/DX2 analytically ! ! D33 D(10,2,3,17) 27.4478 calculate D2E/DX2 analytically ! ! D34 D(10,2,3,21) 0.3911 calculate D2E/DX2 analytically ! ! D35 D(10,2,3,23) 0.0497 calculate D2E/DX2 analytically ! ! D36 D(11,2,3,4) -106.1403 calculate D2E/DX2 analytically ! ! D37 D(11,2,3,6) 102.7561 calculate D2E/DX2 analytically ! ! D38 D(11,2,3,17) 27.0806 calculate D2E/DX2 analytically ! ! D39 D(11,2,3,21) 0.024 calculate D2E/DX2 analytically ! ! D40 D(11,2,3,23) -0.3174 calculate D2E/DX2 analytically ! ! D41 D(13,2,3,4) -133.1965 calculate D2E/DX2 analytically ! ! D42 D(13,2,3,6) 75.6999 calculate D2E/DX2 analytically ! ! D43 D(13,2,3,17) 0.0244 calculate D2E/DX2 analytically ! ! D44 D(13,2,3,21) -27.0323 calculate D2E/DX2 analytically ! ! D45 D(13,2,3,23) -27.3737 calculate D2E/DX2 analytically ! ! D46 D(1,2,11,12) -49.9366 calculate D2E/DX2 analytically ! ! D47 D(3,2,11,12) 61.3713 calculate D2E/DX2 analytically ! ! D48 D(1,2,13,17) -112.6639 calculate D2E/DX2 analytically ! ! D49 D(1,2,13,18) 123.0916 calculate D2E/DX2 analytically ! ! D50 D(3,2,13,17) -0.046 calculate D2E/DX2 analytically ! ! D51 D(3,2,13,18) -124.2906 calculate D2E/DX2 analytically ! ! D52 D(10,2,13,17) -153.554 calculate D2E/DX2 analytically ! ! D53 D(10,2,13,18) 82.2015 calculate D2E/DX2 analytically ! ! D54 D(2,3,4,7) -179.2381 calculate D2E/DX2 analytically ! ! D55 D(2,3,4,9) 0.59 calculate D2E/DX2 analytically ! ! D56 D(2,3,4,19) 89.4576 calculate D2E/DX2 analytically ! ! D57 D(6,3,4,7) -26.1988 calculate D2E/DX2 analytically ! ! D58 D(6,3,4,9) 153.6293 calculate D2E/DX2 analytically ! ! D59 D(6,3,4,19) -117.5031 calculate D2E/DX2 analytically ! ! D60 D(17,3,4,7) 75.5876 calculate D2E/DX2 analytically ! ! D61 D(17,3,4,9) -104.5844 calculate D2E/DX2 analytically ! ! D62 D(17,3,4,19) -15.7168 calculate D2E/DX2 analytically ! ! D63 D(21,3,4,7) 69.0677 calculate D2E/DX2 analytically ! ! D64 D(21,3,4,9) -111.1042 calculate D2E/DX2 analytically ! ! D65 D(21,3,4,19) -22.2366 calculate D2E/DX2 analytically ! ! D66 D(23,3,4,7) 45.7284 calculate D2E/DX2 analytically ! ! D67 D(23,3,4,9) -134.4435 calculate D2E/DX2 analytically ! ! D68 D(23,3,4,19) -45.5759 calculate D2E/DX2 analytically ! ! D69 D(2,3,17,13) -0.0461 calculate D2E/DX2 analytically ! ! D70 D(2,3,17,22) 124.2443 calculate D2E/DX2 analytically ! ! D71 D(4,3,17,13) 112.5766 calculate D2E/DX2 analytically ! ! D72 D(4,3,17,22) -123.1331 calculate D2E/DX2 analytically ! ! D73 D(23,3,17,13) 153.531 calculate D2E/DX2 analytically ! ! D74 D(23,3,17,22) -82.1787 calculate D2E/DX2 analytically ! ! D75 D(2,3,21,16) -61.4117 calculate D2E/DX2 analytically ! ! D76 D(4,3,21,16) 49.9066 calculate D2E/DX2 analytically ! ! D77 D(3,4,9,1) -0.9399 calculate D2E/DX2 analytically ! ! D78 D(3,4,9,14) 62.0473 calculate D2E/DX2 analytically ! ! D79 D(7,4,9,1) 178.9243 calculate D2E/DX2 analytically ! ! D80 D(7,4,9,14) -118.0885 calculate D2E/DX2 analytically ! ! D81 D(3,4,19,16) -4.0179 calculate D2E/DX2 analytically ! ! D82 D(2,5,11,13) -110.5487 calculate D2E/DX2 analytically ! ! D83 D(3,6,17,21) -59.1538 calculate D2E/DX2 analytically ! ! D84 D(4,9,14,8) -137.5445 calculate D2E/DX2 analytically ! ! D85 D(4,9,14,12) -18.5916 calculate D2E/DX2 analytically ! ! D86 D(19,9,14,8) -172.7186 calculate D2E/DX2 analytically ! ! D87 D(19,9,14,12) -53.7658 calculate D2E/DX2 analytically ! ! D88 D(1,9,19,7) 137.5371 calculate D2E/DX2 analytically ! ! D89 D(1,9,19,16) 18.5876 calculate D2E/DX2 analytically ! ! D90 D(14,9,19,7) 172.7372 calculate D2E/DX2 analytically ! ! D91 D(14,9,19,16) 53.7876 calculate D2E/DX2 analytically ! ! D92 D(2,11,12,14) 57.9737 calculate D2E/DX2 analytically ! ! D93 D(2,11,12,15) 173.3182 calculate D2E/DX2 analytically ! ! D94 D(2,11,12,16) -65.9788 calculate D2E/DX2 analytically ! ! D95 D(5,11,12,14) 52.8304 calculate D2E/DX2 analytically ! ! D96 D(5,11,12,15) 168.1749 calculate D2E/DX2 analytically ! ! D97 D(5,11,12,16) -71.1222 calculate D2E/DX2 analytically ! ! D98 D(10,11,12,14) -45.4148 calculate D2E/DX2 analytically ! ! D99 D(10,11,12,15) 69.9296 calculate D2E/DX2 analytically ! ! D100 D(10,11,12,16) -169.3674 calculate D2E/DX2 analytically ! ! D101 D(13,11,12,14) 156.7902 calculate D2E/DX2 analytically ! ! D102 D(13,11,12,15) -87.8653 calculate D2E/DX2 analytically ! ! D103 D(13,11,12,16) 32.8376 calculate D2E/DX2 analytically ! ! D104 D(10,11,13,17) 168.9019 calculate D2E/DX2 analytically ! ! D105 D(10,11,13,18) -1.4102 calculate D2E/DX2 analytically ! ! D106 D(12,11,13,17) -34.3406 calculate D2E/DX2 analytically ! ! D107 D(12,11,13,18) 155.3473 calculate D2E/DX2 analytically ! ! D108 D(11,12,14,1) -42.4571 calculate D2E/DX2 analytically ! ! D109 D(11,12,14,8) -20.9005 calculate D2E/DX2 analytically ! ! D110 D(11,12,14,9) -74.6316 calculate D2E/DX2 analytically ! ! D111 D(15,12,14,1) -158.4503 calculate D2E/DX2 analytically ! ! D112 D(15,12,14,8) -136.8937 calculate D2E/DX2 analytically ! ! D113 D(15,12,14,9) 169.3752 calculate D2E/DX2 analytically ! ! D114 D(16,12,14,1) 83.4914 calculate D2E/DX2 analytically ! ! D115 D(16,12,14,8) 105.048 calculate D2E/DX2 analytically ! ! D116 D(16,12,14,9) 51.3169 calculate D2E/DX2 analytically ! ! D117 D(11,12,16,19) 124.1298 calculate D2E/DX2 analytically ! ! D118 D(11,12,16,20) -119.6003 calculate D2E/DX2 analytically ! ! D119 D(11,12,16,21) 0.0579 calculate D2E/DX2 analytically ! ! D120 D(14,12,16,19) 0.0589 calculate D2E/DX2 analytically ! ! D121 D(14,12,16,20) 116.3288 calculate D2E/DX2 analytically ! ! D122 D(14,12,16,21) -124.0129 calculate D2E/DX2 analytically ! ! D123 D(15,12,16,19) -116.21 calculate D2E/DX2 analytically ! ! D124 D(15,12,16,20) 0.0599 calculate D2E/DX2 analytically ! ! D125 D(15,12,16,21) 119.7181 calculate D2E/DX2 analytically ! ! D126 D(2,13,17,3) 0.0246 calculate D2E/DX2 analytically ! ! D127 D(2,13,17,6) -19.4952 calculate D2E/DX2 analytically ! ! D128 D(2,13,17,21) 49.989 calculate D2E/DX2 analytically ! ! D129 D(2,13,17,22) -120.3572 calculate D2E/DX2 analytically ! ! D130 D(5,13,17,3) 19.5452 calculate D2E/DX2 analytically ! ! D131 D(5,13,17,6) 0.0253 calculate D2E/DX2 analytically ! ! D132 D(5,13,17,21) 69.5095 calculate D2E/DX2 analytically ! ! D133 D(5,13,17,22) -100.8367 calculate D2E/DX2 analytically ! ! D134 D(11,13,17,3) -49.9797 calculate D2E/DX2 analytically ! ! D135 D(11,13,17,6) -69.4996 calculate D2E/DX2 analytically ! ! D136 D(11,13,17,21) -0.0154 calculate D2E/DX2 analytically ! ! D137 D(11,13,17,22) -170.3616 calculate D2E/DX2 analytically ! ! D138 D(18,13,17,3) 120.3701 calculate D2E/DX2 analytically ! ! D139 D(18,13,17,6) 100.8502 calculate D2E/DX2 analytically ! ! D140 D(18,13,17,21) 170.3344 calculate D2E/DX2 analytically ! ! D141 D(18,13,17,22) -0.0118 calculate D2E/DX2 analytically ! ! D142 D(12,16,19,4) -83.5449 calculate D2E/DX2 analytically ! ! D143 D(12,16,19,7) -105.0953 calculate D2E/DX2 analytically ! ! D144 D(12,16,19,9) -51.3838 calculate D2E/DX2 analytically ! ! D145 D(20,16,19,4) 158.3972 calculate D2E/DX2 analytically ! ! D146 D(20,16,19,7) 136.8468 calculate D2E/DX2 analytically ! ! D147 D(20,16,19,9) -169.4417 calculate D2E/DX2 analytically ! ! D148 D(21,16,19,4) 42.4031 calculate D2E/DX2 analytically ! ! D149 D(21,16,19,7) 20.8527 calculate D2E/DX2 analytically ! ! D150 D(21,16,19,9) 74.5641 calculate D2E/DX2 analytically ! ! D151 D(12,16,21,3) 65.9896 calculate D2E/DX2 analytically ! ! D152 D(12,16,21,6) 71.1662 calculate D2E/DX2 analytically ! ! D153 D(12,16,21,17) -32.93 calculate D2E/DX2 analytically ! ! D154 D(12,16,21,23) 169.4329 calculate D2E/DX2 analytically ! ! D155 D(19,16,21,3) -57.9604 calculate D2E/DX2 analytically ! ! D156 D(19,16,21,6) -52.7838 calculate D2E/DX2 analytically ! ! D157 D(19,16,21,17) -156.88 calculate D2E/DX2 analytically ! ! D158 D(19,16,21,23) 45.4828 calculate D2E/DX2 analytically ! ! D159 D(20,16,21,3) -173.3084 calculate D2E/DX2 analytically ! ! D160 D(20,16,21,6) -168.1318 calculate D2E/DX2 analytically ! ! D161 D(20,16,21,17) 87.7719 calculate D2E/DX2 analytically ! ! D162 D(20,16,21,23) -69.8652 calculate D2E/DX2 analytically ! ! D163 D(13,17,21,16) 34.3873 calculate D2E/DX2 analytically ! ! D164 D(13,17,21,23) -169.0209 calculate D2E/DX2 analytically ! ! D165 D(22,17,21,16) -155.3039 calculate D2E/DX2 analytically ! ! D166 D(22,17,21,23) 1.2879 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.488012 3 6 0 1.348537 0.000000 1.900117 4 6 0 2.180183 -0.000445 0.665937 5 1 0 -0.840560 -0.425339 2.041236 6 1 0 1.736114 -0.427012 2.828121 7 8 0 3.378689 -0.012130 0.435582 8 8 0 -0.865057 -0.010922 -0.860929 9 8 0 1.332426 0.013015 -0.460153 10 1 0 -1.809556 1.812493 1.469721 11 6 0 -0.789899 1.990827 1.848359 12 6 0 0.104484 2.783040 0.958620 13 6 0 -0.520479 1.921813 3.214635 14 1 0 0.025534 2.414257 -0.100244 15 1 0 -0.279641 3.841655 0.953799 16 6 0 1.559996 2.781829 1.403788 17 6 0 0.815254 1.920252 3.622903 18 1 0 -1.322970 1.711791 3.936269 19 1 0 2.217226 2.413447 0.569673 20 1 0 1.882384 3.839728 1.616208 21 6 0 1.802717 1.987477 2.640575 22 1 0 1.076758 1.709183 4.669756 23 1 0 2.859665 1.808572 2.897220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488012 0.000000 3 C 2.330021 1.410100 0.000000 4 C 2.279620 2.330022 1.488232 0.000000 5 H 2.248133 1.092480 2.234496 3.346172 0.000000 6 H 3.345848 2.234350 1.092587 2.248154 2.694149 7 O 3.406673 3.538827 2.503303 1.220499 4.533313 8 O 1.220508 2.503191 3.538854 3.406598 2.931707 9 O 1.409706 2.360271 2.360361 1.409593 3.342301 10 H 2.952914 2.561241 3.666595 4.455427 2.504691 11 C 2.829092 2.171907 2.922153 3.766254 2.424382 12 C 2.945366 2.834869 3.190516 3.484534 3.515517 13 C 3.781288 2.635430 2.985724 4.181449 2.643566 14 H 2.416472 2.889956 3.403001 3.325708 3.660515 15 H 3.968154 3.888688 4.278410 4.571141 4.438963 16 C 3.484649 3.190494 2.833660 2.944504 4.056469 17 C 4.180602 2.984923 2.634341 3.780973 3.277985 18 H 4.491624 3.267176 3.770026 5.089096 2.896756 19 H 3.326461 3.403552 2.889538 2.416095 4.424281 20 H 4.571544 4.278237 3.887044 3.967194 5.077979 21 C 3.764636 2.920317 2.169014 2.827279 3.628746 22 H 5.087960 3.768847 3.265896 4.491208 3.891197 23 H 4.454492 3.665308 2.559034 2.951756 4.406215 6 7 8 9 10 6 H 0.000000 7 O 2.931625 0.000000 8 O 4.533024 4.437377 0.000000 9 O 3.342056 2.233868 2.233859 0.000000 10 H 4.408220 5.596121 3.106260 4.102997 0.000000 11 C 3.631338 4.835793 3.369404 3.707456 1.102212 12 C 4.057300 4.336699 3.472317 3.345713 2.206068 13 C 3.280028 5.163989 4.523762 4.536611 2.172187 14 H 4.424276 4.173501 2.693192 2.757439 2.488868 15 H 5.079160 5.338875 4.298639 4.388223 2.593128 16 C 3.515168 3.471495 4.336966 3.345504 3.506827 17 C 2.643730 4.523750 5.163102 4.536118 3.396680 18 H 3.893644 6.110017 5.117668 5.409759 2.516101 19 H 3.660638 2.692657 4.174284 2.757805 4.169676 20 H 4.437927 4.297629 5.339676 4.388333 4.214447 21 C 2.422677 3.368102 4.834370 3.705966 3.801319 22 H 2.896498 5.117620 6.108836 5.409096 4.310650 23 H 2.502994 3.105480 5.595337 4.102248 4.882560 11 12 13 14 15 11 C 0.000000 12 C 1.489684 0.000000 13 C 1.394295 2.494372 0.000000 14 H 2.154362 1.124023 3.395446 0.000000 15 H 2.118057 1.126162 2.975764 1.800445 0.000000 16 C 2.518994 1.522067 2.889147 2.179861 2.170250 17 C 2.393847 2.889291 1.396735 3.837906 3.466223 18 H 2.172877 3.471540 1.099480 4.313393 3.810510 19 H 3.294912 2.179806 3.838301 2.291790 2.902012 20 H 3.257825 2.170240 3.465128 2.902769 2.261226 21 C 2.710954 2.519104 2.393970 3.294330 3.258742 22 H 3.394703 3.983844 2.171118 4.935089 4.493950 23 H 3.801663 3.506961 3.396903 4.169406 4.214920 16 17 18 19 20 16 C 0.000000 17 C 2.494279 0.000000 18 H 3.983708 2.171095 0.000000 19 H 1.124013 3.395730 4.935512 0.000000 20 H 1.126147 2.974892 4.492782 1.800454 0.000000 21 C 1.489816 1.394479 3.394811 2.154508 2.118138 22 H 3.471403 1.099470 2.509323 4.313623 3.809516 23 H 2.206062 2.172258 4.310850 2.489193 2.592617 21 22 23 21 C 0.000000 22 H 2.173026 0.000000 23 H 1.102277 2.516053 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 1.424398 1.140308 -0.238800 2 6 0 0.292031 0.704946 -1.100418 3 6 0 0.292263 -0.705154 -1.099925 4 6 0 1.425281 -1.139312 -0.238176 5 1 0 -0.067012 1.346786 -1.908280 6 1 0 -0.065152 -1.347362 -1.908362 7 8 0 1.886580 -2.217978 0.098425 8 8 0 1.884851 2.219399 0.097632 9 8 0 2.076781 0.000821 0.274265 10 1 0 -1.212792 2.440993 0.031662 11 6 0 -1.371627 1.355205 0.135133 12 6 0 -0.966144 0.760420 1.439346 13 6 0 -2.306859 0.697818 -0.663142 14 1 0 0.044598 1.145652 1.745000 15 1 0 -1.692948 1.129336 2.216455 16 6 0 -0.965444 -0.761647 1.438699 17 6 0 -2.305742 -0.698916 -0.663941 18 1 0 -2.915593 1.254020 -1.390424 19 1 0 0.045352 -1.146138 1.745070 20 1 0 -1.692709 -1.131889 2.214723 21 6 0 -1.369098 -1.355747 0.133456 22 1 0 -2.913712 -1.255302 -1.391706 23 1 0 -1.210082 -2.441566 0.029893 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200263 0.8810154 0.6755525 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 820.6777473162 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274986027. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.667289359 A.U. after 15 cycles Convg = 0.8928D-08 -V/T = 2.0095 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=270422507. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. 66 vectors produced by pass 0 Test12= 1.10D-10 1.39D-07 XBig12= 2.30D-01 1.26D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-10 1.39D-07 XBig12= 2.33D-01 1.84D-01. 66 vectors produced by pass 2 Test12= 1.10D-10 1.39D-07 XBig12= 2.63D-03 7.36D-03. 66 vectors produced by pass 3 Test12= 1.10D-10 1.39D-07 XBig12= 2.64D-05 7.33D-04. 47 vectors produced by pass 4 Test12= 1.10D-10 1.39D-07 XBig12= 9.71D-08 3.85D-05. 6 vectors produced by pass 5 Test12= 1.10D-10 1.39D-07 XBig12= 1.61D-10 1.72D-06. Inverted reduced A of dimension 317 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19949 -19.14813 -19.14806 -10.32827 -10.32820 Alpha occ. eigenvalues -- -10.23692 -10.23688 -10.23269 -10.23218 -10.21413 Alpha occ. eigenvalues -- -10.21358 -10.21295 -10.21273 -1.11782 -1.04913 Alpha occ. eigenvalues -- -1.00614 -0.88311 -0.81675 -0.77587 -0.77431 Alpha occ. eigenvalues -- -0.68319 -0.63783 -0.62541 -0.60819 -0.57444 Alpha occ. eigenvalues -- -0.53859 -0.50940 -0.49984 -0.48772 -0.46006 Alpha occ. eigenvalues -- -0.45536 -0.44643 -0.43826 -0.43437 -0.42511 Alpha occ. eigenvalues -- -0.42181 -0.40698 -0.39230 -0.37523 -0.36657 Alpha occ. eigenvalues -- -0.35436 -0.34739 -0.31011 -0.30023 -0.26823 Alpha occ. eigenvalues -- -0.25937 -0.24843 Alpha virt. eigenvalues -- -0.07475 -0.05270 0.02765 0.03766 0.06334 Alpha virt. eigenvalues -- 0.09142 0.09465 0.10289 0.11815 0.11832 Alpha virt. eigenvalues -- 0.14671 0.15009 0.16475 0.16833 0.18338 Alpha virt. eigenvalues -- 0.18632 0.20983 0.21565 0.22735 0.24226 Alpha virt. eigenvalues -- 0.27818 0.27976 0.31481 0.31862 0.38203 Alpha virt. eigenvalues -- 0.40632 0.42050 0.45320 0.45595 0.47179 Alpha virt. eigenvalues -- 0.49585 0.50700 0.53047 0.53480 0.53851 Alpha virt. eigenvalues -- 0.55346 0.58182 0.58853 0.60212 0.61783 Alpha virt. eigenvalues -- 0.62769 0.63145 0.64836 0.65628 0.66908 Alpha virt. eigenvalues -- 0.69713 0.70119 0.74151 0.76346 0.77146 Alpha virt. eigenvalues -- 0.77982 0.79360 0.80132 0.80568 0.81250 Alpha virt. eigenvalues -- 0.81679 0.82139 0.83125 0.84670 0.85382 Alpha virt. eigenvalues -- 0.85608 0.87572 0.89078 0.90747 0.93190 Alpha virt. eigenvalues -- 0.93640 0.96998 0.99204 0.99307 1.01852 Alpha virt. eigenvalues -- 1.04168 1.06572 1.08683 1.10279 1.10913 Alpha virt. eigenvalues -- 1.16138 1.16634 1.18247 1.21724 1.23635 Alpha virt. eigenvalues -- 1.25585 1.30246 1.33039 1.35118 1.39782 Alpha virt. eigenvalues -- 1.39889 1.43235 1.44028 1.47990 1.48367 Alpha virt. eigenvalues -- 1.48481 1.50482 1.51137 1.62464 1.63299 Alpha virt. eigenvalues -- 1.70239 1.71152 1.72261 1.73910 1.76393 Alpha virt. eigenvalues -- 1.76527 1.80075 1.81529 1.81609 1.84069 Alpha virt. eigenvalues -- 1.85406 1.86530 1.87016 1.87837 1.89777 Alpha virt. eigenvalues -- 1.94202 1.95169 1.97671 1.99166 2.02482 Alpha virt. eigenvalues -- 2.03048 2.04946 2.05460 2.07149 2.13515 Alpha virt. eigenvalues -- 2.13584 2.15984 2.21845 2.22120 2.26676 Alpha virt. eigenvalues -- 2.26724 2.28389 2.30273 2.31499 2.33076 Alpha virt. eigenvalues -- 2.37685 2.40096 2.42079 2.44996 2.48115 Alpha virt. eigenvalues -- 2.52394 2.54843 2.58487 2.63321 2.64326 Alpha virt. eigenvalues -- 2.65397 2.66279 2.66905 2.69095 2.70849 Alpha virt. eigenvalues -- 2.71845 2.76054 2.80806 2.87495 2.91666 Alpha virt. eigenvalues -- 2.99456 3.01940 3.11672 3.12731 3.20982 Alpha virt. eigenvalues -- 4.05607 4.12203 4.12937 4.20307 4.23146 Alpha virt. eigenvalues -- 4.32116 4.39499 4.40090 4.49637 4.55035 Alpha virt. eigenvalues -- 4.60059 4.76314 4.97923 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.368805 0.303422 -0.025092 -0.024131 -0.027365 0.003726 2 C 0.303422 5.415712 0.346556 -0.025115 0.367238 -0.030495 3 C -0.025092 0.346556 5.416089 0.303022 -0.030500 0.367265 4 C -0.024131 -0.025115 0.303022 4.368998 0.003730 -0.027368 5 H -0.027365 0.367238 -0.030500 0.003730 0.523884 -0.002977 6 H 0.003726 -0.030495 0.367265 -0.027368 -0.002977 0.523970 7 O 0.000605 0.002988 -0.066254 0.576257 -0.000023 0.000000 8 O 0.576305 -0.066265 0.002988 0.000606 -0.000002 -0.000023 9 O 0.208718 -0.090837 -0.090849 0.208876 0.002244 0.002243 10 H -0.000139 -0.015999 0.001781 -0.000018 -0.001034 -0.000046 11 C -0.004684 0.127150 -0.021807 -0.000219 -0.016156 0.001418 12 C -0.006530 -0.008529 -0.012654 0.000978 0.001396 0.000134 13 C 0.000823 -0.021876 -0.036625 0.000766 -0.006922 -0.000331 14 H 0.010701 -0.011756 0.001409 -0.000322 0.000251 -0.000032 15 H 0.000267 0.002633 0.000125 -0.000070 -0.000062 0.000008 16 C 0.000985 -0.012706 -0.008653 -0.006538 0.000135 0.001409 17 C 0.000765 -0.036740 -0.022094 0.000842 -0.000329 -0.006985 18 H -0.000042 0.000834 -0.000083 0.000009 0.001214 -0.000016 19 H -0.000319 0.001409 -0.011742 0.010734 -0.000032 0.000252 20 H -0.000070 0.000125 0.002642 0.000267 0.000008 -0.000062 21 C -0.000220 -0.021904 0.127483 -0.004749 0.001415 -0.016291 22 H 0.000009 -0.000084 0.000834 -0.000042 -0.000016 0.001217 23 H -0.000018 0.001796 -0.016089 -0.000147 -0.000047 -0.001047 7 8 9 10 11 12 1 C 0.000605 0.576305 0.208718 -0.000139 -0.004684 -0.006530 2 C 0.002988 -0.066265 -0.090837 -0.015999 0.127150 -0.008529 3 C -0.066254 0.002988 -0.090849 0.001781 -0.021807 -0.012654 4 C 0.576257 0.000606 0.208876 -0.000018 -0.000219 0.000978 5 H -0.000023 -0.000002 0.002244 -0.001034 -0.016156 0.001396 6 H 0.000000 -0.000023 0.002243 -0.000046 0.001418 0.000134 7 O 8.029256 -0.000044 -0.076283 0.000000 0.000018 0.000049 8 O -0.000044 8.029329 -0.076290 0.002836 -0.000891 -0.004915 9 O -0.076283 -0.076290 8.371776 0.000075 -0.001370 0.000968 10 H 0.000000 0.002836 0.000075 0.557199 0.364648 -0.044384 11 C 0.000018 -0.000891 -0.001370 0.364648 4.991560 0.383982 12 C 0.000049 -0.004915 0.000968 -0.044384 0.383982 5.099818 13 C 0.000002 0.000169 -0.000016 -0.037519 0.514086 -0.032908 14 H -0.000018 0.005620 -0.000430 -0.001131 -0.033681 0.359635 15 H -0.000002 -0.000023 0.000029 -0.001402 -0.038939 0.372961 16 C -0.004928 0.000048 0.000982 0.005182 -0.036935 0.319589 17 C 0.000170 0.000002 -0.000016 0.006117 -0.038192 -0.029779 18 H 0.000000 -0.000001 0.000000 -0.006248 -0.048843 0.005024 19 H 0.005615 -0.000018 -0.000447 -0.000154 0.001980 -0.030288 20 H -0.000023 -0.000002 0.000029 -0.000115 0.002162 -0.034194 21 C -0.000877 0.000018 -0.001376 0.000227 -0.024112 -0.036913 22 H -0.000001 0.000000 0.000000 -0.000114 0.005481 -0.000160 23 H 0.002841 0.000000 0.000075 0.000000 0.000229 0.005182 13 14 15 16 17 18 1 C 0.000823 0.010701 0.000267 0.000985 0.000765 -0.000042 2 C -0.021876 -0.011756 0.002633 -0.012706 -0.036740 0.000834 3 C -0.036625 0.001409 0.000125 -0.008653 -0.022094 -0.000083 4 C 0.000766 -0.000322 -0.000070 -0.006538 0.000842 0.000009 5 H -0.006922 0.000251 -0.000062 0.000135 -0.000329 0.001214 6 H -0.000331 -0.000032 0.000008 0.001409 -0.006985 -0.000016 7 O 0.000002 -0.000018 -0.000002 -0.004928 0.000170 0.000000 8 O 0.000169 0.005620 -0.000023 0.000048 0.000002 -0.000001 9 O -0.000016 -0.000430 0.000029 0.000982 -0.000016 0.000000 10 H -0.037519 -0.001131 -0.001402 0.005182 0.006117 -0.006248 11 C 0.514086 -0.033681 -0.038939 -0.036935 -0.038192 -0.048843 12 C -0.032908 0.359635 0.372961 0.319589 -0.029779 0.005024 13 C 4.907944 0.003854 -0.005656 -0.029750 0.548158 0.370388 14 H 0.003854 0.545761 -0.031514 -0.030280 0.000774 -0.000162 15 H -0.005656 -0.031514 0.578695 -0.034207 0.002015 -0.000049 16 C -0.029750 -0.030280 -0.034207 5.099867 -0.032897 -0.000161 17 C 0.548158 0.000774 0.002015 -0.032897 4.908501 -0.046142 18 H 0.370388 -0.000162 -0.000049 -0.000161 -0.046142 0.581280 19 H 0.000772 -0.010410 0.003984 0.359673 0.003859 0.000014 20 H 0.002023 0.003990 -0.013721 0.372959 -0.005663 0.000001 21 C -0.038162 0.001973 0.002174 0.383920 0.513803 0.005480 22 H -0.046117 0.000014 0.000001 0.005022 0.370394 -0.006566 23 H 0.006116 -0.000154 -0.000115 -0.044368 -0.037496 -0.000114 19 20 21 22 23 1 C -0.000319 -0.000070 -0.000220 0.000009 -0.000018 2 C 0.001409 0.000125 -0.021904 -0.000084 0.001796 3 C -0.011742 0.002642 0.127483 0.000834 -0.016089 4 C 0.010734 0.000267 -0.004749 -0.000042 -0.000147 5 H -0.000032 0.000008 0.001415 -0.000016 -0.000047 6 H 0.000252 -0.000062 -0.016291 0.001217 -0.001047 7 O 0.005615 -0.000023 -0.000877 -0.000001 0.002841 8 O -0.000018 -0.000002 0.000018 0.000000 0.000000 9 O -0.000447 0.000029 -0.001376 0.000000 0.000075 10 H -0.000154 -0.000115 0.000227 -0.000114 0.000000 11 C 0.001980 0.002162 -0.024112 0.005481 0.000229 12 C -0.030288 -0.034194 -0.036913 -0.000160 0.005182 13 C 0.000772 0.002023 -0.038162 -0.046117 0.006116 14 H -0.010410 0.003990 0.001973 0.000014 -0.000154 15 H 0.003984 -0.013721 0.002174 0.000001 -0.000115 16 C 0.359673 0.372959 0.383920 0.005022 -0.044368 17 C 0.003859 -0.005663 0.513803 0.370394 -0.037496 18 H 0.000014 0.000001 0.005480 -0.006566 -0.000114 19 H 0.545728 -0.031496 -0.033707 -0.000162 -0.001124 20 H -0.031496 0.578677 -0.038916 -0.000049 -0.001413 21 C -0.033707 -0.038916 4.992144 -0.048845 0.364647 22 H -0.000162 -0.000049 -0.048845 0.581247 -0.006249 23 H -0.001124 -0.001413 0.364647 -0.006249 0.557289 Mulliken atomic charges: 1 1 C 0.613479 2 C -0.227556 3 C -0.227752 4 C 0.613635 5 H 0.183951 6 H 0.184034 7 O -0.469349 8 O -0.469449 9 O -0.458102 10 H 0.170237 11 C -0.126885 12 C -0.308463 13 C -0.099221 14 H 0.185906 15 H 0.162867 16 C -0.308347 17 C -0.099069 18 H 0.144183 19 H 0.185878 20 H 0.162841 21 C -0.127212 22 H 0.144187 23 H 0.170205 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.613479 2 C -0.043604 3 C -0.043718 4 C 0.613635 7 O -0.469349 8 O -0.469449 9 O -0.458102 11 C 0.043353 12 C 0.040310 13 C 0.044962 16 C 0.040372 17 C 0.045118 21 C 0.042994 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.391437 2 C -0.563289 3 C -0.563325 4 C -0.391497 5 H 0.549889 6 H 0.550069 7 O 0.364156 8 O 0.363983 9 O -0.104796 10 H 0.499931 11 C -0.602474 12 C -0.888037 13 C -0.483886 14 H 0.319355 15 H 0.599236 16 C -0.888035 17 C -0.484356 18 H 0.649507 19 H 0.319519 20 H 0.599172 21 C -0.603172 22 H 0.649409 23 H 0.500075 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.391437 2 C -0.013399 3 C -0.013255 4 C -0.391497 5 H 0.000000 6 H 0.000000 7 O 0.364156 8 O 0.363983 9 O -0.104796 10 H 0.000000 11 C -0.102542 12 C 0.030554 13 C 0.165620 14 H 0.000000 15 H 0.000000 16 C 0.030656 17 C 0.165053 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 C -0.103097 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1860.5453 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.9076 Y= -0.0036 Z= -1.6683 Tot= 6.1386 Quadrupole moment (field-independent basis, Debye-Ang): XX= -82.6987 YY= -81.8844 ZZ= -68.7215 XY= -0.0067 XZ= -1.3988 YZ= 0.0054 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.9305 YY= -4.1162 ZZ= 9.0467 XY= -0.0067 XZ= -1.3988 YZ= 0.0054 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.7307 YYY= -0.0298 ZZZ= 1.3455 XYY= -27.8006 XXY= 0.0221 XXZ= -10.6691 XZZ= 0.6348 YZZ= -0.0029 YYZ= -5.2003 XYZ= 0.0022 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1221.6492 YYYY= -835.8535 ZZZZ= -406.1174 XXXY= -0.0011 XXXZ= 10.5109 YYYX= -0.0580 YYYZ= 0.0233 ZZZX= 3.6813 ZZZY= 0.0074 XXYY= -367.2684 XXZZ= -247.2043 YYZZ= -187.7328 XXYZ= 0.0069 YYXZ= 1.3651 ZZXY= 0.0014 N-N= 8.206777473162D+02 E-N=-3.068481431258D+03 KE= 6.069052901308D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 226.692 0.063 236.102 4.660 0.054 136.650 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006509659 -0.011711009 -0.038437625 2 6 -0.015349849 0.004427745 -0.006292703 3 6 0.016219801 0.004420759 0.003490799 4 6 0.026869093 -0.011760855 -0.028316242 5 1 0.008184541 -0.002293037 -0.007528576 6 1 -0.002593245 -0.002272304 -0.010865203 7 8 -0.023128885 0.001538414 0.023100344 8 8 0.006254239 0.001516710 0.032057200 9 8 -0.008573107 0.007000153 0.028197425 10 1 0.007652107 0.003970229 0.005408235 11 6 -0.012333528 -0.020042280 -0.005781186 12 6 -0.013125609 0.017534322 -0.028306357 13 6 -0.000905317 0.009723832 0.018741182 14 1 -0.002458606 0.009846505 0.016167282 15 1 0.003550631 -0.015780049 -0.001674818 16 6 0.026736928 0.017528926 -0.016075686 17 6 -0.009653249 0.009791664 0.016026781 18 1 0.006191850 -0.000733823 -0.005565579 19 1 -0.006994454 0.009834968 0.014786886 20 1 -0.002029050 -0.015777791 -0.003389753 21 6 0.013425384 -0.019989423 0.002147999 22 1 -0.002027484 -0.000725239 -0.008072210 23 1 -0.009402532 0.003951585 0.000181805 ------------------------------------------------------------------- Cartesian Forces: Max 0.038437625 RMS 0.013964658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023932495 RMS 0.004518884 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 --- -0.01598 0.00043 0.00078 0.00173 0.00308 Eigenvalues --- 0.00406 0.00459 0.00796 0.00811 0.00849 Eigenvalues --- 0.00905 0.01027 0.01133 0.01203 0.01399 Eigenvalues --- 0.01535 0.01546 0.01654 0.01965 0.02126 Eigenvalues --- 0.02292 0.02394 0.02922 0.03216 0.03289 Eigenvalues --- 0.03619 0.03839 0.03903 0.04070 0.04297 Eigenvalues --- 0.04559 0.05242 0.06098 0.06587 0.07488 Eigenvalues --- 0.08511 0.09591 0.09824 0.10959 0.11385 Eigenvalues --- 0.15178 0.17415 0.18978 0.19354 0.20798 Eigenvalues --- 0.22242 0.22970 0.24595 0.25114 0.25394 Eigenvalues --- 0.26890 0.27499 0.27600 0.27951 0.28881 Eigenvalues --- 0.29704 0.31260 0.33159 0.33476 0.33973 Eigenvalues --- 0.42322 0.64991 0.65910 Eigenvectors required to have negative eigenvalues: R8 R13 R7 R14 R21 1 0.36220 0.36119 0.23747 0.23565 0.17949 R18 R9 R12 D26 D22 1 0.17767 0.14196 0.14164 0.13326 -0.13299 RFO step: Lambda0=2.694910839D-03 Lambda=-2.05902348D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.625 Iteration 1 RMS(Cart)= 0.01342672 RMS(Int)= 0.00033529 Iteration 2 RMS(Cart)= 0.00025954 RMS(Int)= 0.00015311 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00015311 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81194 -0.00670 0.00000 -0.01318 -0.01310 2.79884 R2 2.30643 -0.02391 0.00000 -0.02300 -0.02287 2.28356 R3 2.66396 -0.00462 0.00000 -0.01059 -0.01038 2.65357 R4 4.56647 0.00527 0.00000 0.04697 0.04667 4.61314 R5 2.66470 0.00562 0.00000 -0.01448 -0.01452 2.65018 R6 2.06449 -0.00737 0.00000 -0.01681 -0.01690 2.04758 R7 4.84004 -0.00258 0.00000 0.07186 0.07193 4.91198 R8 4.10431 -0.00120 0.00000 0.09604 0.09587 4.20018 R9 4.98024 0.00325 0.00000 0.08196 0.08205 5.06229 R10 2.81235 -0.00667 0.00000 -0.01315 -0.01307 2.79928 R11 2.06469 -0.00738 0.00000 -0.01690 -0.01700 2.04769 R12 4.97818 0.00324 0.00000 0.08194 0.08202 5.06020 R13 4.09884 -0.00119 0.00000 0.09622 0.09606 4.19490 R14 4.83587 -0.00258 0.00000 0.07163 0.07172 4.90759 R15 2.30641 -0.02393 0.00000 -0.02300 -0.02286 2.28354 R16 2.66374 -0.00466 0.00000 -0.01072 -0.01052 2.65323 R17 4.56576 0.00527 0.00000 0.04711 0.04682 4.61258 R18 4.58142 -0.00220 0.00000 0.05688 0.05703 4.63845 R19 4.99562 0.00351 0.00000 0.06626 0.06630 5.06191 R20 4.99593 0.00355 0.00000 0.06629 0.06634 5.06227 R21 4.57820 -0.00219 0.00000 0.05727 0.05741 4.63561 R22 5.08838 -0.00268 0.00000 0.01745 0.01777 5.10616 R23 5.08940 -0.00267 0.00000 0.01722 0.01754 5.10694 R24 5.21080 0.00151 0.00000 0.01283 0.01263 5.22343 R25 5.21150 0.00151 0.00000 0.01252 0.01232 5.22381 R26 2.08288 -0.00758 0.00000 -0.01755 -0.01772 2.06516 R27 2.81509 0.01001 0.00000 0.02419 0.02409 2.83918 R28 2.63484 0.00742 0.00000 -0.00379 -0.00411 2.63073 R29 2.12410 -0.01998 0.00000 -0.03659 -0.03657 2.08753 R30 2.12814 -0.01604 0.00000 -0.03388 -0.03388 2.09426 R31 2.87629 0.01510 0.00000 0.03630 0.03658 2.91287 R32 2.63945 -0.00394 0.00000 0.00508 0.00502 2.64446 R33 2.07772 -0.00803 0.00000 -0.01378 -0.01378 2.06394 R34 2.12408 -0.01999 0.00000 -0.03659 -0.03656 2.08752 R35 2.12811 -0.01604 0.00000 -0.03388 -0.03388 2.09423 R36 2.81534 0.01000 0.00000 0.02415 0.02405 2.83939 R37 2.63518 0.00742 0.00000 -0.00389 -0.00419 2.63099 R38 2.07770 -0.00803 0.00000 -0.01377 -0.01377 2.06393 R39 2.08300 -0.00761 0.00000 -0.01764 -0.01782 2.06519 A1 2.35376 -0.01381 0.00000 -0.04093 -0.04118 2.31258 A2 1.90331 -0.00768 0.00000 -0.01160 -0.01152 1.89178 A3 1.61229 -0.00055 0.00000 0.00590 0.00592 1.61821 A4 2.02611 0.02149 0.00000 0.05256 0.05265 2.07876 A5 1.86738 0.00175 0.00000 0.00481 0.00478 1.87215 A6 2.10179 -0.00071 0.00000 0.00034 0.00016 2.10195 A7 1.56365 0.00019 0.00000 0.00116 0.00111 1.56476 A8 1.73748 -0.00085 0.00000 -0.00767 -0.00763 1.72985 A9 2.28519 0.00043 0.00000 -0.01914 -0.01896 2.26623 A10 2.19916 -0.00176 0.00000 0.00540 0.00536 2.20452 A11 2.31550 -0.00071 0.00000 -0.01228 -0.01219 2.30331 A12 1.87478 0.00083 0.00000 -0.00157 -0.00158 1.87320 A13 1.56820 -0.00096 0.00000 0.00193 0.00190 1.57009 A14 1.30315 0.00146 0.00000 -0.00912 -0.00918 1.29397 A15 0.86203 -0.00021 0.00000 -0.01961 -0.01942 0.84262 A16 1.86717 0.00173 0.00000 0.00475 0.00472 1.87189 A17 2.19873 -0.00171 0.00000 0.00537 0.00536 2.20409 A18 1.56832 -0.00096 0.00000 0.00208 0.00205 1.57037 A19 1.87551 0.00084 0.00000 -0.00154 -0.00154 1.87397 A20 2.31665 -0.00071 0.00000 -0.01226 -0.01217 2.30448 A21 2.10137 -0.00076 0.00000 0.00039 0.00019 2.10155 A22 2.28587 0.00043 0.00000 -0.01919 -0.01901 2.26686 A23 1.73794 -0.00085 0.00000 -0.00771 -0.00767 1.73027 A24 1.56415 0.00019 0.00000 0.00107 0.00101 1.56516 A25 1.30342 0.00145 0.00000 -0.00888 -0.00896 1.29446 A26 0.86263 -0.00021 0.00000 -0.01964 -0.01944 0.84320 A27 2.35360 -0.01383 0.00000 -0.04102 -0.04127 2.31233 A28 1.90331 -0.00767 0.00000 -0.01155 -0.01147 1.89184 A29 1.61212 -0.00056 0.00000 0.00587 0.00589 1.61801 A30 2.02628 0.02150 0.00000 0.05260 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0.01415 0.01415 -1.81119 D62 -0.27431 -0.00049 0.00000 0.00542 0.00535 -0.26896 D63 1.20546 -0.00029 0.00000 -0.00083 -0.00071 1.20475 D64 -1.93913 -0.00022 0.00000 0.01450 0.01450 -1.92464 D65 -0.38810 -0.00103 0.00000 0.00577 0.00569 -0.38241 D66 0.79811 0.00099 0.00000 0.00734 0.00738 0.80550 D67 -2.34648 0.00106 0.00000 0.02267 0.02259 -2.32389 D68 -0.79545 0.00025 0.00000 0.01394 0.01379 -0.78166 D69 -0.00080 0.00001 0.00000 0.00011 0.00012 -0.00069 D70 2.16847 -0.00072 0.00000 -0.01416 -0.01406 2.15441 D71 1.96483 0.00164 0.00000 0.00169 0.00169 1.96652 D72 -2.14908 0.00091 0.00000 -0.01258 -0.01249 -2.16157 D73 2.67962 0.00068 0.00000 0.00341 0.00354 2.68317 D74 -1.43429 -0.00005 0.00000 -0.01086 -0.01064 -1.44492 D75 -1.07184 -0.00228 0.00000 -0.01043 -0.01047 -1.08230 D76 0.87103 -0.00048 0.00000 -0.00883 -0.00886 0.86217 D77 -0.01640 -0.00157 0.00000 -0.01828 -0.01839 -0.03479 D78 1.08293 0.00222 0.00000 0.00223 0.00235 1.08528 D79 3.12282 -0.00157 0.00000 -0.00634 -0.00571 3.11710 D80 -2.06103 0.00222 0.00000 0.01417 0.01502 -2.04601 D81 -0.07013 -0.00109 0.00000 -0.00632 -0.00639 -0.07652 D82 -1.92944 0.00065 0.00000 0.00551 0.00557 -1.92387 D83 -1.03243 -0.00051 0.00000 -0.01709 -0.01702 -1.04945 D84 -2.40060 0.00320 0.00000 0.02401 0.02406 -2.37655 D85 -0.32449 -0.00189 0.00000 0.01511 0.01510 -0.30939 D86 -3.01451 0.00725 0.00000 0.02183 0.02189 -2.99262 D87 -0.93839 0.00216 0.00000 0.01293 0.01293 -0.92546 D88 2.40048 -0.00321 0.00000 -0.02401 -0.02405 2.37643 D89 0.32441 0.00189 0.00000 -0.01491 -0.01489 0.30953 D90 3.01483 -0.00725 0.00000 -0.02199 -0.02205 2.99278 D91 0.93877 -0.00215 0.00000 -0.01289 -0.01288 0.92589 D92 1.01183 0.00031 0.00000 -0.00110 -0.00119 1.01064 D93 3.02497 -0.00052 0.00000 -0.00805 -0.00810 3.01687 D94 -1.15155 -0.00002 0.00000 -0.00936 -0.00931 -1.16086 D95 0.92206 0.00012 0.00000 -0.00421 -0.00418 0.91788 D96 2.93521 -0.00071 0.00000 -0.01115 -0.01109 2.92411 D97 -1.24132 -0.00021 0.00000 -0.01247 -0.01230 -1.25361 D98 -0.79264 -0.00130 0.00000 0.00688 0.00683 -0.78581 D99 1.22050 -0.00213 0.00000 -0.00006 -0.00008 1.22042 D100 -2.95602 -0.00163 0.00000 -0.00138 -0.00129 -2.95731 D101 2.73651 0.00025 0.00000 -0.00465 -0.00476 2.73174 D102 -1.53354 -0.00057 0.00000 -0.01160 -0.01167 -1.54521 D103 0.57312 -0.00007 0.00000 -0.01291 -0.01288 0.56025 D104 2.94789 0.00019 0.00000 -0.00410 -0.00411 2.94378 D105 -0.02461 0.00227 0.00000 0.01794 0.01801 -0.00660 D106 -0.59936 -0.00125 0.00000 0.00996 0.00998 -0.58937 D107 2.71132 0.00082 0.00000 0.03200 0.03211 2.74343 D108 -0.74102 0.00039 0.00000 -0.01238 -0.01232 -0.75334 D109 -0.36478 0.00077 0.00000 -0.00407 -0.00441 -0.36919 D110 -1.30257 0.00078 0.00000 -0.01091 -0.01080 -1.31337 D111 -2.76548 0.00019 0.00000 -0.00618 -0.00614 -2.77162 D112 -2.38925 0.00058 0.00000 0.00213 0.00178 -2.38747 D113 2.95615 0.00059 0.00000 -0.00472 -0.00462 2.95154 D114 1.45720 -0.00186 0.00000 -0.01163 -0.01169 1.44551 D115 1.83343 -0.00148 0.00000 -0.00332 -0.00378 1.82966 D116 0.89565 -0.00147 0.00000 -0.01016 -0.01018 0.88547 D117 2.16647 -0.00178 0.00000 0.00467 0.00456 2.17104 D118 -2.08742 -0.00053 0.00000 0.00539 0.00539 -2.08202 D119 0.00101 0.00000 0.00000 -0.00005 -0.00004 0.00097 D120 0.00103 0.00000 0.00000 -0.00004 -0.00004 0.00099 D121 2.03032 0.00125 0.00000 0.00069 0.00079 2.03111 D122 -2.16443 0.00179 0.00000 -0.00475 -0.00465 -2.16908 D123 -2.02825 -0.00125 0.00000 -0.00073 -0.00083 -2.02908 D124 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D125 2.08947 0.00054 0.00000 -0.00544 -0.00544 2.08403 D126 0.00043 0.00000 0.00000 -0.00007 -0.00007 0.00036 D127 -0.34026 0.00105 0.00000 0.00963 0.00950 -0.33076 D128 0.87247 -0.00181 0.00000 0.00793 0.00775 0.88022 D129 -2.10063 0.00027 0.00000 0.02998 0.02984 -2.07079 D130 0.34113 -0.00105 0.00000 -0.00981 -0.00967 0.33145 D131 0.00044 0.00000 0.00000 -0.00011 -0.00010 0.00034 D132 1.21317 -0.00285 0.00000 -0.00181 -0.00186 1.21131 D133 -1.75993 -0.00077 0.00000 0.02024 0.02023 -1.73970 D134 -0.87231 0.00181 0.00000 -0.00805 -0.00786 -0.88017 D135 -1.21300 0.00286 0.00000 0.00166 0.00171 -1.21129 D136 -0.00027 0.00000 0.00000 -0.00005 -0.00005 -0.00032 D137 -2.97337 0.00208 0.00000 0.02200 0.02204 -2.95133 D138 2.10085 -0.00028 0.00000 -0.02999 -0.02985 2.07100 D139 1.76017 0.00077 0.00000 -0.02029 -0.02028 1.73989 D140 2.97290 -0.00208 0.00000 -0.02199 -0.02204 2.95086 D141 -0.00021 0.00000 0.00000 0.00006 0.00005 -0.00015 D142 -1.45813 0.00187 0.00000 0.01158 0.01165 -1.44649 D143 -1.83426 0.00148 0.00000 0.00321 0.00367 -1.83059 D144 -0.89682 0.00147 0.00000 0.01011 0.01013 -0.88669 D145 2.76455 -0.00019 0.00000 0.00610 0.00605 2.77061 D146 2.38843 -0.00058 0.00000 -0.00227 -0.00192 2.38650 D147 -2.95732 -0.00059 0.00000 0.00463 0.00453 -2.95278 D148 0.74007 -0.00038 0.00000 0.01235 0.01230 0.75237 D149 0.36395 -0.00077 0.00000 0.00398 0.00432 0.36827 D150 1.30139 -0.00078 0.00000 0.01088 0.01078 1.31217 D151 1.15174 0.00000 0.00000 0.00932 0.00926 1.16100 D152 1.24208 0.00021 0.00000 0.01229 0.01213 1.25421 D153 -0.57474 0.00008 0.00000 0.01292 0.01289 -0.56184 D154 2.95716 0.00162 0.00000 0.00112 0.00103 2.95819 D155 -1.01160 -0.00032 0.00000 0.00107 0.00115 -1.01045 D156 -0.92125 -0.00011 0.00000 0.00404 0.00402 -0.91723 D157 -2.73807 -0.00024 0.00000 0.00467 0.00479 -2.73329 D158 0.79383 0.00130 0.00000 -0.00713 -0.00708 0.78675 D159 -3.02480 0.00051 0.00000 0.00801 0.00806 -3.01674 D160 -2.93445 0.00072 0.00000 0.01098 0.01093 -2.92352 D161 1.53191 0.00058 0.00000 0.01161 0.01170 1.54360 D162 -1.21938 0.00212 0.00000 -0.00018 -0.00017 -1.21955 D163 0.60017 0.00125 0.00000 -0.00988 -0.00991 0.59026 D164 -2.94997 -0.00018 0.00000 0.00445 0.00447 -2.94550 D165 -2.71056 -0.00082 0.00000 -0.03203 -0.03215 -2.74271 D166 0.02248 -0.00225 0.00000 -0.01769 -0.01776 0.00472 Item Value Threshold Converged? Maximum Force 0.023932 0.000450 NO RMS Force 0.004519 0.000300 NO Maximum Displacement 0.092890 0.001800 NO RMS Displacement 0.013427 0.001200 NO Predicted change in Energy=-8.227181D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001740 -0.010757 -0.008556 2 6 0 0.008754 -0.029174 1.472395 3 6 0 1.349916 -0.029186 1.882340 4 6 0 2.183532 -0.011299 0.657977 5 1 0 -0.829586 -0.442989 2.020109 6 1 0 1.738596 -0.444749 2.804514 7 8 0 3.379447 -0.013061 0.484737 8 8 0 -0.892962 -0.011728 -0.820808 9 8 0 1.331712 0.027680 -0.457450 10 1 0 -1.813768 1.824082 1.488384 11 6 0 -0.799911 2.005738 1.853600 12 6 0 0.098644 2.795335 0.944514 13 6 0 -0.522166 1.934163 3.215854 14 1 0 0.011713 2.428898 -0.093978 15 1 0 -0.281443 3.836299 0.934176 16 6 0 1.572674 2.794140 1.395321 17 6 0 0.816113 1.932687 3.624872 18 1 0 -1.313914 1.702455 3.931623 19 1 0 2.225090 2.428052 0.582536 20 1 0 1.894774 3.834404 1.600867 21 6 0 1.808137 2.002484 2.650497 22 1 0 1.071984 1.699967 4.660843 23 1 0 2.852730 1.820090 2.914840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481081 0.000000 3 C 2.322370 1.402416 0.000000 4 C 2.281333 2.322338 1.481317 0.000000 5 H 2.234594 1.083535 2.222711 3.334763 0.000000 6 H 3.334424 2.222521 1.083591 2.234607 2.685304 7 O 3.413539 3.512449 2.464255 1.208399 4.500907 8 O 1.208407 2.464178 3.512523 3.413447 2.874163 9 O 1.404211 2.340460 2.340552 1.404028 3.321301 10 H 2.983879 2.599307 3.687641 4.476227 2.528034 11 C 2.859461 2.222639 2.960320 3.794586 2.454561 12 C 2.965111 2.874819 3.228485 3.507999 3.536277 13 C 3.801843 2.678846 3.022861 4.200995 2.678650 14 H 2.441171 2.914730 3.426193 3.352133 3.663999 15 H 3.970992 3.913537 4.301433 4.577816 4.448822 16 C 3.508012 3.228449 2.873670 2.964340 4.079242 17 C 4.200235 3.022232 2.677743 3.801497 3.305666 18 H 4.493445 3.285696 3.780759 5.087813 2.913999 19 H 3.352680 3.426653 2.914351 2.440871 4.431765 20 H 4.578109 4.301257 3.911959 3.970120 5.088614 21 C 3.792990 2.958604 2.219846 2.857688 3.651754 22 H 5.086775 3.779761 3.284402 4.492984 3.896371 23 H 4.475085 3.686275 2.596985 2.982490 4.413788 6 7 8 9 10 6 H 0.000000 7 O 2.874041 0.000000 8 O 4.500619 4.467430 0.000000 9 O 3.321017 2.254461 2.254497 0.000000 10 H 4.415777 5.599275 3.090380 4.111858 0.000000 11 C 3.654195 4.839046 3.351311 3.714496 1.092835 12 C 4.080096 4.343058 3.461105 3.338544 2.212791 13 C 3.307487 5.145218 4.496512 4.534832 2.159746 14 H 4.431843 4.199965 2.702476 2.764120 2.490393 15 H 5.089803 5.331199 4.273317 4.363997 2.589244 16 C 3.536065 3.460342 4.343211 3.338281 3.523870 17 C 2.678836 4.496339 5.144488 4.534341 3.390081 18 H 3.898549 6.070557 5.069638 5.391491 2.496811 19 H 3.664266 2.702061 4.200494 2.764323 4.183027 20 H 4.447955 4.272351 5.331858 4.364041 4.219873 21 C 2.453060 3.349918 4.837659 3.712973 3.807956 22 H 2.913783 5.069389 6.069548 5.390819 4.290392 23 H 2.526452 3.089219 5.598288 4.110787 4.879651 11 12 13 14 15 11 C 0.000000 12 C 1.502431 0.000000 13 C 1.392121 2.507191 0.000000 14 H 2.151943 1.104672 3.388920 0.000000 15 H 2.113079 1.108233 2.980289 1.767433 0.000000 16 C 2.541801 1.541425 2.905556 2.188152 2.176350 17 C 2.398807 2.905725 1.399389 3.837073 3.473934 18 H 2.162027 3.480305 1.092190 4.300055 3.821515 19 H 3.308260 2.188081 3.837409 2.314456 2.896467 20 H 3.266377 2.176361 3.472852 2.897216 2.276050 21 C 2.727081 2.541920 2.398877 3.307735 3.267259 22 H 3.387935 3.994786 2.164292 4.925834 4.503746 23 H 3.808212 3.523957 3.390213 4.182704 4.220328 16 17 18 19 20 16 C 0.000000 17 C 2.507067 0.000000 18 H 3.994621 2.164282 0.000000 19 H 1.104666 3.389161 4.926198 0.000000 20 H 1.108218 2.979368 4.502589 1.767465 0.000000 21 C 1.502541 1.392260 3.387994 2.152074 2.113093 22 H 3.480164 1.092183 2.494851 4.300273 3.820505 23 H 2.212748 2.159776 4.290525 2.490621 2.588757 21 22 23 21 C 0.000000 22 H 2.162157 0.000000 23 H 1.092849 2.496800 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 1.444411 1.141170 -0.223373 2 6 0 0.340549 0.701112 -1.107364 3 6 0 0.340722 -0.701304 -1.106868 4 6 0 1.445287 -1.140163 -0.222764 5 1 0 -0.011372 1.342401 -1.906706 6 1 0 -0.009524 -1.342902 -1.906774 7 8 0 1.852824 -2.233041 0.093081 8 8 0 1.851194 2.234388 0.092298 9 8 0 2.066022 0.000772 0.310387 10 1 0 -1.231434 2.439577 0.016471 11 6 0 -1.384727 1.363267 0.127583 12 6 0 -0.977479 0.770221 1.446576 13 6 0 -2.303952 0.699049 -0.679784 14 1 0 0.010942 1.157147 1.752538 15 1 0 -1.697449 1.136918 2.205099 16 6 0 -0.976750 -0.771204 1.446044 17 6 0 -2.302845 -0.700339 -0.680416 18 1 0 -2.883842 1.246649 -1.425935 19 1 0 0.011762 -1.157309 1.752727 20 1 0 -1.697146 -1.139132 2.203544 21 6 0 -1.382187 -1.363812 0.126170 22 1 0 -2.881970 -1.248201 -1.426959 23 1 0 -1.228462 -2.440073 0.015039 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2065322 0.8812824 0.6744844 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 819.6556032887 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274986027. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.675467535 A.U. after 13 cycles Convg = 0.7816D-08 -V/T = 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001214309 -0.007223676 -0.015436211 2 6 -0.006979696 0.002502963 -0.002649286 3 6 0.007238240 0.002483819 0.001760058 4 6 0.009631852 -0.007248561 -0.012150386 5 1 0.003158918 -0.003004247 -0.003842775 6 1 -0.000474104 -0.002987350 -0.004970848 7 8 -0.008142561 0.000202205 0.009345384 8 8 0.001519790 0.000194351 0.012290553 9 8 -0.003506977 0.004840512 0.011533562 10 1 0.002554560 0.002666878 0.002517303 11 6 -0.003985281 -0.010906084 -0.002706760 12 6 -0.005188498 0.007493513 -0.011554824 13 6 -0.000618314 0.008131247 0.009247547 14 1 -0.001815322 0.004980387 0.006141402 15 1 0.001239504 -0.006118401 -0.000622234 16 6 0.010777194 0.007487647 -0.006658646 17 6 -0.004614655 0.008168276 0.008008835 18 1 0.002580044 -0.001164169 -0.002387665 19 1 -0.001923580 0.004977804 0.006111720 20 1 -0.000690509 -0.006116981 -0.001216527 21 6 0.004793693 -0.010846234 0.000012098 22 1 -0.000808191 -0.001160098 -0.003420007 23 1 -0.003531797 0.002646200 0.000647706 ------------------------------------------------------------------- Cartesian Forces: Max 0.015436211 RMS 0.006078885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009225846 RMS 0.001854414 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.01593 0.00043 0.00078 0.00173 0.00308 Eigenvalues --- 0.00408 0.00459 0.00781 0.00811 0.00850 Eigenvalues --- 0.00906 0.01027 0.01133 0.01203 0.01389 Eigenvalues --- 0.01535 0.01546 0.01642 0.01964 0.02103 Eigenvalues --- 0.02291 0.02393 0.02918 0.03216 0.03289 Eigenvalues --- 0.03618 0.03838 0.03903 0.04069 0.04295 Eigenvalues --- 0.04560 0.05241 0.06096 0.06586 0.07487 Eigenvalues --- 0.08510 0.09588 0.09831 0.10958 0.11382 Eigenvalues --- 0.15175 0.17413 0.18971 0.19338 0.20778 Eigenvalues --- 0.22245 0.22967 0.24642 0.25112 0.25393 Eigenvalues --- 0.26861 0.27499 0.27594 0.27969 0.28985 Eigenvalues --- 0.29698 0.31257 0.33155 0.33476 0.33976 Eigenvalues --- 0.42321 0.64982 0.66062 Eigenvectors required to have negative eigenvalues: R8 R13 R7 R14 R21 1 0.36213 0.36120 0.24076 0.23905 0.18192 R18 R9 R12 D26 D22 1 0.18021 0.14668 0.14636 0.13337 -0.13308 RFO step: Lambda0=7.390079295D-04 Lambda=-6.28680503D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.709 Iteration 1 RMS(Cart)= 0.01154039 RMS(Int)= 0.00019706 Iteration 2 RMS(Cart)= 0.00014213 RMS(Int)= 0.00009928 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00009928 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79884 -0.00239 0.00000 -0.00409 -0.00409 2.79475 R2 2.28356 -0.00845 0.00000 -0.00858 -0.00868 2.27488 R3 2.65357 -0.00166 0.00000 -0.00536 -0.00517 2.64840 R4 4.61314 0.00254 0.00000 0.06019 0.06003 4.67317 R5 2.65018 0.00246 0.00000 -0.00724 -0.00732 2.64286 R6 2.04758 -0.00285 0.00000 -0.00620 -0.00625 2.04134 R7 4.91198 -0.00073 0.00000 0.06843 0.06853 4.98051 R8 4.20018 -0.00058 0.00000 0.06790 0.06790 4.26807 R9 5.06229 0.00216 0.00000 0.08726 0.08737 5.14966 R10 2.79928 -0.00238 0.00000 -0.00417 -0.00418 2.79511 R11 2.04769 -0.00285 0.00000 -0.00625 -0.00630 2.04140 R12 5.06020 0.00215 0.00000 0.08752 0.08762 5.14782 R13 4.19490 -0.00056 0.00000 0.06884 0.06884 4.26374 R14 4.90759 -0.00072 0.00000 0.06885 0.06895 4.97654 R15 2.28354 -0.00845 0.00000 -0.00857 -0.00867 2.27488 R16 2.65323 -0.00168 0.00000 -0.00533 -0.00514 2.64809 R17 4.61258 0.00254 0.00000 0.06041 0.06025 4.67283 R18 4.63845 -0.00062 0.00000 0.06763 0.06770 4.70615 R19 5.06191 0.00268 0.00000 0.10737 0.10731 5.16923 R20 5.06227 0.00271 0.00000 0.10725 0.10720 5.16947 R21 4.63561 -0.00062 0.00000 0.06802 0.06809 4.70370 R22 5.10616 -0.00038 0.00000 0.05292 0.05314 5.15929 R23 5.10694 -0.00037 0.00000 0.05280 0.05302 5.15996 R24 5.22343 0.00069 0.00000 0.01123 0.01109 5.23452 R25 5.22381 0.00069 0.00000 0.01130 0.01116 5.23497 R26 2.06516 -0.00299 0.00000 -0.00759 -0.00772 2.05744 R27 2.83918 0.00450 0.00000 0.01435 0.01429 2.85347 R28 2.63073 0.00327 0.00000 -0.00231 -0.00253 2.62820 R29 2.08753 -0.00761 0.00000 -0.01488 -0.01486 2.07267 R30 2.09426 -0.00617 0.00000 -0.01403 -0.01403 2.08022 R31 2.91287 0.00678 0.00000 0.02101 0.02112 2.93399 R32 2.64446 -0.00167 0.00000 0.00401 0.00398 2.64845 R33 2.06394 -0.00319 0.00000 -0.00613 -0.00613 2.05781 R34 2.08752 -0.00762 0.00000 -0.01488 -0.01486 2.07266 R35 2.09423 -0.00617 0.00000 -0.01403 -0.01403 2.08020 R36 2.83939 0.00450 0.00000 0.01430 0.01424 2.85363 R37 2.63099 0.00327 0.00000 -0.00237 -0.00258 2.62841 R38 2.06393 -0.00319 0.00000 -0.00612 -0.00612 2.05781 R39 2.06519 -0.00300 0.00000 -0.00763 -0.00776 2.05742 A1 2.31258 -0.00612 0.00000 -0.02396 -0.02408 2.28850 A2 1.89178 -0.00311 0.00000 -0.00412 -0.00416 1.88763 A3 1.61821 -0.00016 0.00000 0.00175 0.00174 1.61995 A4 2.07876 0.00922 0.00000 0.02793 0.02800 2.10676 A5 1.87215 0.00069 0.00000 0.00135 0.00127 1.87343 A6 2.10195 -0.00036 0.00000 -0.00667 -0.00665 2.09530 A7 1.56476 0.00022 0.00000 0.00555 0.00555 1.57031 A8 1.72985 -0.00025 0.00000 -0.00149 -0.00144 1.72841 A9 2.26623 0.00020 0.00000 -0.01339 -0.01323 2.25299 A10 2.20452 -0.00071 0.00000 0.00435 0.00441 2.20893 A11 2.30331 -0.00031 0.00000 -0.01129 -0.01122 2.29209 A12 1.87320 0.00033 0.00000 -0.00284 -0.00284 1.87036 A13 1.57009 -0.00041 0.00000 0.00108 0.00107 1.57116 A14 1.29397 0.00065 0.00000 0.00431 0.00436 1.29833 A15 0.84262 -0.00016 0.00000 -0.01742 -0.01727 0.82535 A16 1.87189 0.00068 0.00000 0.00138 0.00130 1.87319 A17 2.20409 -0.00068 0.00000 0.00456 0.00463 2.20872 A18 1.57037 -0.00041 0.00000 0.00116 0.00115 1.57152 A19 1.87397 0.00034 0.00000 -0.00285 -0.00284 1.87112 A20 2.30448 -0.00031 0.00000 -0.01134 -0.01128 2.29321 A21 2.10155 -0.00039 0.00000 -0.00676 -0.00676 2.09479 A22 2.26686 0.00020 0.00000 -0.01352 -0.01336 2.25350 A23 1.73027 -0.00025 0.00000 -0.00158 -0.00153 1.72875 A24 1.56516 0.00023 0.00000 0.00545 0.00544 1.57060 A25 1.29446 0.00064 0.00000 0.00413 0.00417 1.29863 A26 0.84320 -0.00016 0.00000 -0.01751 -0.01735 0.82585 A27 2.31233 -0.00613 0.00000 -0.02393 -0.02406 2.28826 A28 1.89184 -0.00310 0.00000 -0.00412 -0.00415 1.88769 A29 1.61801 -0.00016 0.00000 0.00179 0.00178 1.61979 A30 2.07896 0.00923 0.00000 0.02790 0.02797 2.10693 A31 1.89641 0.00480 0.00000 0.00407 0.00355 1.89997 A32 1.78196 0.00273 0.00000 0.02447 0.02452 1.80648 A33 1.78173 0.00273 0.00000 0.02448 0.02453 1.80626 A34 0.86391 0.00112 0.00000 0.00817 0.00817 0.87208 A35 1.73127 -0.00004 0.00000 -0.00349 -0.00354 1.72773 A36 1.41580 0.00083 0.00000 0.00562 0.00570 1.42150 A37 2.18044 -0.00069 0.00000 -0.01311 -0.01307 2.16737 A38 2.02639 0.00001 0.00000 0.00146 0.00146 2.02785 A39 2.09852 -0.00043 0.00000 -0.00577 -0.00600 2.09252 A40 2.09416 0.00000 0.00000 -0.00217 -0.00210 2.09205 A41 1.92563 -0.00064 0.00000 0.00245 0.00243 1.92805 A42 1.86939 0.00042 0.00000 -0.00480 -0.00478 1.86461 A43 1.97637 -0.00106 0.00000 -0.00413 -0.00420 1.97217 A44 1.85024 -0.00028 0.00000 -0.00495 -0.00497 1.84527 A45 1.92830 0.00114 0.00000 0.00963 0.00967 1.93797 A46 1.90861 0.00046 0.00000 0.00122 0.00123 1.90984 A47 1.57071 0.00041 0.00000 -0.00098 -0.00097 1.56974 A48 1.99842 -0.00033 0.00000 -0.02127 -0.02125 1.97717 A49 1.81243 -0.00029 0.00000 -0.00550 -0.00537 1.80706 A50 1.59188 0.00043 0.00000 -0.01177 -0.01187 1.58001 A51 2.06788 0.00072 0.00000 0.00191 0.00186 2.06975 A52 2.10316 -0.00052 0.00000 -0.00341 -0.00355 2.09961 A53 2.09612 -0.00041 0.00000 -0.00390 -0.00419 2.09193 A54 1.87437 0.00090 0.00000 -0.00104 -0.00106 1.87331 A55 0.84992 0.00059 0.00000 -0.00057 -0.00068 0.84924 A56 2.18800 -0.00219 0.00000 -0.00989 -0.00983 2.17817 A57 1.95433 -0.00119 0.00000 -0.00890 -0.00895 1.94538 A58 1.92821 0.00113 0.00000 0.00959 0.00963 1.93784 A59 1.90864 0.00046 0.00000 0.00123 0.00123 1.90987 A60 1.97641 -0.00106 0.00000 -0.00414 -0.00421 1.97220 A61 1.85031 -0.00028 0.00000 -0.00494 -0.00495 1.84536 A62 1.92568 -0.00063 0.00000 0.00251 0.00248 1.92816 A63 1.86929 0.00042 0.00000 -0.00482 -0.00480 1.86449 A64 1.57201 0.00041 0.00000 -0.00126 -0.00124 1.57077 A65 1.99812 -0.00033 0.00000 -0.02122 -0.02120 1.97693 A66 1.81394 -0.00029 0.00000 -0.00578 -0.00565 1.80828 A67 1.59149 0.00043 0.00000 -0.01169 -0.01178 1.57971 A68 2.06781 0.00073 0.00000 0.00196 0.00193 2.06974 A69 2.09614 -0.00042 0.00000 -0.00395 -0.00424 2.09190 A70 2.10318 -0.00053 0.00000 -0.00342 -0.00357 2.09961 A71 1.87381 0.00090 0.00000 -0.00102 -0.00104 1.87277 A72 0.84994 0.00058 0.00000 -0.00058 -0.00070 0.84924 A73 2.18749 -0.00219 0.00000 -0.00990 -0.00984 2.17764 A74 1.95380 -0.00118 0.00000 -0.00883 -0.00889 1.94491 A75 1.73229 -0.00004 0.00000 -0.00370 -0.00374 1.72855 A76 2.18173 -0.00070 0.00000 -0.01339 -0.01334 2.16839 A77 1.41558 0.00082 0.00000 0.00545 0.00552 1.42111 A78 2.09369 -0.00001 0.00000 -0.00211 -0.00205 2.09164 A79 2.02616 0.00001 0.00000 0.00153 0.00154 2.02770 A80 2.09834 -0.00043 0.00000 -0.00570 -0.00591 2.09243 D1 3.13296 -0.00026 0.00000 -0.00691 -0.00699 3.12597 D2 0.43829 0.00068 0.00000 -0.00652 -0.00660 0.43170 D3 -0.80622 -0.00031 0.00000 -0.01641 -0.01644 -0.82266 D4 -1.20503 0.00020 0.00000 -0.01020 -0.01028 -1.21530 D5 -1.31804 -0.00009 0.00000 -0.01141 -0.01146 -1.32949 D6 -0.02086 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-0.00235 -0.00233 1.84291 D25 1.84592 0.00085 0.00000 0.00286 0.00277 1.84869 D26 2.66047 -0.00086 0.00000 -0.00412 -0.00415 2.65633 D27 0.00206 0.00001 0.00000 -0.00026 -0.00025 0.00180 D28 -1.31599 -0.00063 0.00000 -0.01791 -0.01779 -1.33377 D29 -1.77710 -0.00073 0.00000 -0.00650 -0.00650 -1.78360 D30 -1.77642 -0.00002 0.00000 -0.00128 -0.00140 -1.77782 D31 -1.84567 -0.00085 0.00000 -0.00298 -0.00289 -1.84856 D32 1.77910 0.00002 0.00000 0.00088 0.00101 1.78010 D33 0.46105 -0.00062 0.00000 -0.01677 -0.01653 0.44452 D34 -0.00007 -0.00072 0.00000 -0.00536 -0.00524 -0.00530 D35 0.00062 0.00000 0.00000 -0.00014 -0.00014 0.00048 D36 -1.84530 -0.00014 0.00000 0.00231 0.00228 -1.84302 D37 1.77947 0.00074 0.00000 0.00617 0.00618 1.78564 D38 0.46142 0.00010 0.00000 -0.01148 -0.01135 0.45007 D39 0.00031 0.00000 0.00000 -0.00007 -0.00007 0.00024 D40 0.00099 0.00071 0.00000 0.00515 0.00503 0.00602 D41 -2.30636 -0.00024 0.00000 0.01371 0.01356 -2.29280 D42 1.31840 0.00064 0.00000 0.01757 0.01746 1.33586 D43 0.00036 0.00000 0.00000 -0.00008 -0.00008 0.00028 D44 -0.46076 -0.00010 0.00000 0.01133 0.01121 -0.44954 D45 -0.46007 0.00061 0.00000 0.01655 0.01631 -0.44376 D46 -0.86256 0.00033 0.00000 0.00716 0.00728 -0.85527 D47 1.08181 0.00108 0.00000 0.00720 0.00727 1.08908 D48 -1.96778 -0.00062 0.00000 0.00200 0.00202 -1.96576 D49 2.16096 -0.00027 0.00000 0.01339 0.01340 2.17435 D50 -0.00069 0.00001 0.00000 0.00014 0.00014 -0.00055 D51 -2.15514 0.00035 0.00000 0.01152 0.01151 -2.14363 D52 -2.68351 -0.00040 0.00000 -0.00379 -0.00389 -2.68740 D53 1.44522 -0.00005 0.00000 0.00760 0.00748 1.45271 D54 -3.13231 0.00027 0.00000 0.00683 0.00690 -3.12541 D55 0.02149 0.00064 0.00000 0.02179 0.02177 0.04326 D56 1.56371 0.00015 0.00000 0.00499 0.00498 1.56869 D57 -0.43992 -0.00067 0.00000 0.00681 0.00688 -0.43304 D58 2.71388 -0.00029 0.00000 0.02177 0.02175 2.73564 D59 -2.02708 -0.00078 0.00000 0.00497 0.00496 -2.02211 D60 1.31819 0.00009 0.00000 0.01125 0.01130 1.32949 D61 -1.81119 0.00046 0.00000 0.02621 0.02617 -1.78502 D62 -0.26896 -0.00003 0.00000 0.00942 0.00938 -0.25958 D63 1.20475 -0.00020 0.00000 0.01014 0.01022 1.21496 D64 -1.92464 0.00017 0.00000 0.02510 0.02509 -1.89955 D65 -0.38241 -0.00032 0.00000 0.00831 0.00830 -0.37411 D66 0.80550 0.00031 0.00000 0.01643 0.01645 0.82194 D67 -2.32389 0.00068 0.00000 0.03139 0.03132 -2.29257 D68 -0.78166 0.00019 0.00000 0.01459 0.01453 -0.76713 D69 -0.00069 0.00001 0.00000 0.00014 0.00014 -0.00055 D70 2.15441 -0.00035 0.00000 -0.01147 -0.01146 2.14295 D71 1.96652 0.00063 0.00000 -0.00167 -0.00169 1.96483 D72 -2.16157 0.00027 0.00000 -0.01328 -0.01329 -2.17486 D73 2.68317 0.00041 0.00000 0.00393 0.00404 2.68720 D74 -1.44492 0.00005 0.00000 -0.00768 -0.00756 -1.45248 D75 -1.08230 -0.00107 0.00000 -0.00709 -0.00715 -1.08945 D76 0.86217 -0.00033 0.00000 -0.00705 -0.00717 0.85500 D77 -0.03479 -0.00116 0.00000 -0.03580 -0.03585 -0.07064 D78 1.08528 0.00075 0.00000 -0.00860 -0.00862 1.07666 D79 3.11710 -0.00073 0.00000 -0.02278 -0.02242 3.09468 D80 -2.04601 0.00117 0.00000 0.00442 0.00481 -2.04120 D81 -0.07652 -0.00069 0.00000 -0.01067 -0.01080 -0.08732 D82 -1.92387 0.00027 0.00000 0.00500 0.00516 -1.91871 D83 -1.04945 -0.00017 0.00000 -0.00820 -0.00831 -1.05776 D84 -2.37655 0.00149 0.00000 0.02395 0.02382 -2.35273 D85 -0.30939 -0.00051 0.00000 0.01775 0.01777 -0.29162 D86 -2.99262 0.00302 0.00000 0.01524 0.01507 -2.97755 D87 -0.92546 0.00102 0.00000 0.00903 0.00902 -0.91644 D88 2.37643 -0.00149 0.00000 -0.02395 -0.02381 2.35261 D89 0.30953 0.00051 0.00000 -0.01767 -0.01769 0.29184 D90 2.99278 -0.00302 0.00000 -0.01534 -0.01518 2.97761 D91 0.92589 -0.00102 0.00000 -0.00907 -0.00906 0.91683 D92 1.01064 0.00019 0.00000 0.00476 0.00475 1.01539 D93 3.01687 -0.00024 0.00000 -0.00249 -0.00252 3.01436 D94 -1.16086 -0.00003 0.00000 -0.00676 -0.00676 -1.16762 D95 0.91788 0.00003 0.00000 0.00023 0.00031 0.91819 D96 2.92411 -0.00040 0.00000 -0.00702 -0.00696 2.91715 D97 -1.25361 -0.00019 0.00000 -0.01129 -0.01121 -1.26482 D98 -0.78581 -0.00069 0.00000 -0.00080 -0.00082 -0.78662 D99 1.22042 -0.00112 0.00000 -0.00805 -0.00808 1.21234 D100 -2.95731 -0.00091 0.00000 -0.01232 -0.01233 -2.96964 D101 2.73174 0.00061 0.00000 0.01863 0.01864 2.75039 D102 -1.54521 0.00018 0.00000 0.01138 0.01138 -1.53383 D103 0.56025 0.00039 0.00000 0.00711 0.00713 0.56738 D104 2.94378 0.00028 0.00000 0.00924 0.00908 2.95286 D105 -0.00660 0.00161 0.00000 0.04152 0.04145 0.03485 D106 -0.58937 -0.00098 0.00000 -0.00940 -0.00945 -0.59883 D107 2.74343 0.00035 0.00000 0.02288 0.02291 2.76634 D108 -0.75334 0.00008 0.00000 -0.01251 -0.01252 -0.76586 D109 -0.36919 0.00033 0.00000 -0.01537 -0.01541 -0.38460 D110 -1.31337 0.00027 0.00000 -0.00963 -0.00958 -1.32295 D111 -2.77162 0.00005 0.00000 -0.00537 -0.00538 -2.77700 D112 -2.38747 0.00031 0.00000 -0.00822 -0.00827 -2.39574 D113 2.95154 0.00025 0.00000 -0.00249 -0.00244 2.94910 D114 1.44551 -0.00093 0.00000 -0.00904 -0.00906 1.43645 D115 1.82966 -0.00068 0.00000 -0.01189 -0.01195 1.81771 D116 0.88547 -0.00074 0.00000 -0.00616 -0.00612 0.87936 D117 2.17104 -0.00075 0.00000 0.00750 0.00746 2.17850 D118 -2.08202 -0.00017 0.00000 0.00777 0.00777 -2.07426 D119 0.00097 0.00000 0.00000 -0.00015 -0.00015 0.00081 D120 0.00099 0.00000 0.00000 -0.00012 -0.00012 0.00087 D121 2.03111 0.00058 0.00000 0.00015 0.00018 2.03130 D122 -2.16908 0.00075 0.00000 -0.00777 -0.00773 -2.17681 D123 -2.02908 -0.00058 0.00000 -0.00038 -0.00042 -2.02950 D124 0.00104 0.00000 0.00000 -0.00012 -0.00012 0.00092 D125 2.08403 0.00017 0.00000 -0.00804 -0.00804 2.07600 D126 0.00036 0.00000 0.00000 -0.00008 -0.00008 0.00028 D127 -0.33076 0.00045 0.00000 0.00830 0.00819 -0.32257 D128 0.88022 -0.00108 0.00000 -0.00466 -0.00483 0.87539 D129 -2.07079 0.00026 0.00000 0.02745 0.02734 -2.04345 D130 0.33145 -0.00045 0.00000 -0.00842 -0.00830 0.32315 D131 0.00034 0.00000 0.00000 -0.00004 -0.00004 0.00030 D132 1.21131 -0.00154 0.00000 -0.01300 -0.01305 1.19826 D133 -1.73970 -0.00019 0.00000 0.01911 0.01912 -1.72058 D134 -0.88017 0.00108 0.00000 0.00464 0.00480 -0.87537 D135 -1.21129 0.00154 0.00000 0.01301 0.01307 -1.19822 D136 -0.00032 0.00000 0.00000 0.00005 0.00005 -0.00026 D137 -2.95133 0.00134 0.00000 0.03216 0.03222 -2.91911 D138 2.07100 -0.00026 0.00000 -0.02745 -0.02735 2.04365 D139 1.73989 0.00020 0.00000 -0.01908 -0.01909 1.72080 D140 2.95086 -0.00134 0.00000 -0.03204 -0.03210 2.91876 D141 -0.00015 0.00000 0.00000 0.00007 0.00007 -0.00008 D142 -1.44649 0.00093 0.00000 0.00922 0.00923 -1.43725 D143 -1.83059 0.00068 0.00000 0.01205 0.01210 -1.81848 D144 -0.88669 0.00074 0.00000 0.00634 0.00630 -0.88039 D145 2.77061 -0.00005 0.00000 0.00556 0.00557 2.77617 D146 2.38650 -0.00030 0.00000 0.00839 0.00844 2.39494 D147 -2.95278 -0.00024 0.00000 0.00268 0.00263 -2.95015 D148 0.75237 -0.00008 0.00000 0.01269 0.01270 0.76507 D149 0.36827 -0.00033 0.00000 0.01552 0.01557 0.38384 D150 1.31217 -0.00027 0.00000 0.00981 0.00977 1.32193 D151 1.16100 0.00002 0.00000 0.00665 0.00665 1.16764 D152 1.25421 0.00020 0.00000 0.01116 0.01108 1.26529 D153 -0.56184 -0.00039 0.00000 -0.00685 -0.00686 -0.56871 D154 2.95819 0.00090 0.00000 0.01186 0.01187 2.97006 D155 -1.01045 -0.00020 0.00000 -0.00485 -0.00485 -1.01529 D156 -0.91723 -0.00002 0.00000 -0.00034 -0.00042 -0.91765 D157 -2.73329 -0.00060 0.00000 -0.01835 -0.01836 -2.75165 D158 0.78675 0.00069 0.00000 0.00036 0.00038 0.78712 D159 -3.01674 0.00023 0.00000 0.00236 0.00238 -3.01436 D160 -2.92352 0.00041 0.00000 0.00687 0.00681 -2.91671 D161 1.54360 -0.00018 0.00000 -0.01114 -0.01113 1.53248 D162 -1.21955 0.00111 0.00000 0.00757 0.00761 -1.21194 D163 0.59026 0.00098 0.00000 0.00925 0.00931 0.59957 D164 -2.94550 -0.00026 0.00000 -0.00862 -0.00847 -2.95396 D165 -2.74271 -0.00035 0.00000 -0.02304 -0.02308 -2.76579 D166 0.00472 -0.00160 0.00000 -0.04092 -0.04086 -0.03614 Item Value Threshold Converged? Maximum Force 0.009226 0.000450 NO RMS Force 0.001854 0.000300 NO Maximum Displacement 0.055826 0.001800 NO RMS Displacement 0.011547 0.001200 NO Predicted change in Energy=-2.842068D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005283 -0.026128 -0.017675 2 6 0 0.014159 -0.053397 1.460965 3 6 0 1.351604 -0.053490 1.869823 4 6 0 2.185568 -0.026771 0.648533 5 1 0 -0.823333 -0.472531 1.999324 6 1 0 1.744893 -0.474155 2.783784 7 8 0 3.380912 -0.032319 0.506092 8 8 0 -0.906106 -0.030848 -0.804135 9 8 0 1.332809 0.046276 -0.461029 10 1 0 -1.819272 1.839424 1.505588 11 6 0 -0.804204 2.013801 1.858586 12 6 0 0.094714 2.804512 0.938368 13 6 0 -0.524398 1.957241 3.219757 14 1 0 -0.001698 2.445633 -0.093571 15 1 0 -0.285332 3.837612 0.931715 16 6 0 1.579435 2.803404 1.392431 17 6 0 0.815896 1.955909 3.629398 18 1 0 -1.309250 1.707331 3.932047 19 1 0 2.236035 2.444783 0.590407 20 1 0 1.899351 3.835863 1.600836 21 6 0 1.809033 2.010885 2.657158 22 1 0 1.067949 1.705039 4.658638 23 1 0 2.847760 1.835459 2.932164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478918 0.000000 3 C 2.318615 1.398544 0.000000 4 C 2.279798 2.318571 1.479107 0.000000 5 H 2.225795 1.080230 2.218720 3.328187 0.000000 6 H 3.327934 2.218632 1.080260 2.225679 2.685361 7 O 3.416027 3.499607 2.445056 1.203813 4.483214 8 O 1.203816 2.445010 3.499688 3.415950 2.839246 9 O 1.401474 2.332988 2.333061 1.401307 3.312317 10 H 3.021525 2.635570 3.710828 4.500664 2.565308 11 C 2.887375 2.258568 2.986859 3.816661 2.490386 12 C 2.989070 2.906413 3.258152 3.531549 3.564751 13 C 3.833443 2.725080 3.063453 4.229825 2.735437 14 H 2.472936 2.943125 3.454266 3.383435 3.683881 15 H 3.989271 3.938242 4.324381 4.595541 4.472870 16 C 3.531658 3.258236 2.905452 2.988423 4.107720 17 C 4.229267 3.063037 2.724109 3.833090 3.352840 18 H 4.509233 3.310260 3.799132 5.099248 2.953528 19 H 3.383995 3.454780 2.942871 2.472753 4.455951 20 H 4.595873 4.324333 3.936933 3.988577 5.112148 21 C 3.815451 2.985584 2.256276 2.885896 3.678241 22 H 5.098441 3.798380 3.309135 4.508790 3.923100 23 H 4.499637 3.709650 2.633473 3.020161 4.435531 6 7 8 9 10 6 H 0.000000 7 O 2.838954 0.000000 8 O 4.483022 4.482769 0.000000 9 O 3.312020 2.266324 2.266365 0.000000 10 H 4.437308 5.616433 3.109117 4.125358 0.000000 11 C 3.680192 4.850881 3.358728 3.717337 1.088750 12 C 4.108322 4.362748 3.475230 3.331525 2.217313 13 C 3.354317 5.154976 4.504432 4.544138 2.151501 14 H 4.455885 4.235787 2.730534 2.769991 2.495671 15 H 5.113052 5.347790 4.285268 4.351131 2.583613 16 C 3.564496 3.474513 4.363004 3.331350 3.534582 17 C 2.735564 4.504153 5.154484 4.543731 3.386480 18 H 3.924943 6.063099 5.061147 5.388756 2.482997 19 H 3.684064 2.730181 4.236336 2.770229 4.201134 20 H 4.472077 4.284427 5.348451 4.351233 4.221729 21 C 2.489091 3.357465 4.849867 3.716123 3.810526 22 H 2.953341 5.060816 6.062350 5.388194 4.277362 23 H 2.563718 3.107841 5.615563 4.124320 4.880198 11 12 13 14 15 11 C 0.000000 12 C 1.509993 0.000000 13 C 1.390784 2.511156 0.000000 14 H 2.154393 1.096808 3.389673 0.000000 15 H 2.110593 1.100806 2.971209 1.751931 0.000000 16 C 2.553921 1.552602 2.912254 2.199132 2.181559 17 C 2.400802 2.912365 1.401497 3.843018 3.468573 18 H 2.155977 3.483825 1.088947 4.296555 3.819489 19 H 3.322210 2.199031 3.843328 2.339930 2.900646 20 H 3.270406 2.181574 3.467662 2.901335 2.284856 21 C 2.732533 2.554011 2.400895 3.321786 3.271154 22 H 3.382394 3.999554 2.160915 4.927080 4.502132 23 H 3.810672 3.534622 3.386590 4.200809 4.222165 16 17 18 19 20 16 C 0.000000 17 C 2.511028 0.000000 18 H 3.999441 2.160933 0.000000 19 H 1.096802 3.389876 4.927417 0.000000 20 H 1.100795 2.970381 4.501146 1.751978 0.000000 21 C 1.510079 1.390897 3.382481 2.154544 2.110573 22 H 3.483696 1.088946 2.485762 4.296761 3.818611 23 H 2.217283 2.151538 4.277490 2.495859 2.583317 21 22 23 21 C 0.000000 22 H 2.156077 0.000000 23 H 1.088741 2.483033 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 1.463981 1.140262 -0.211927 2 6 0 0.377419 0.699231 -1.113078 3 6 0 0.377425 -0.699313 -1.112668 4 6 0 1.464527 -1.139535 -0.211462 5 1 0 0.044800 1.342485 -1.914630 6 1 0 0.046197 -1.342876 -1.914588 7 8 0 1.847669 -2.240927 0.087376 8 8 0 1.846682 2.241842 0.086794 9 8 0 2.053727 0.000517 0.351375 10 1 0 -1.255050 2.439965 0.005457 11 6 0 -1.395727 1.366089 0.116711 12 6 0 -0.995214 0.775907 1.447633 13 6 0 -2.314279 0.700332 -0.687844 14 1 0 -0.021912 1.169862 1.764599 15 1 0 -1.721191 1.141577 2.189938 16 6 0 -0.994718 -0.776694 1.447192 17 6 0 -2.313434 -0.701165 -0.688351 18 1 0 -2.870421 1.242419 -1.451160 19 1 0 -0.021395 -1.170068 1.764799 20 1 0 -1.721130 -1.143278 2.188605 21 6 0 -1.393790 -1.366443 0.115548 22 1 0 -2.868996 -1.243342 -1.452025 23 1 0 -1.252657 -2.440232 0.004120 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1993767 0.8743869 0.6700416 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 817.6683653118 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274986027. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.678290040 A.U. after 13 cycles Convg = 0.4637D-08 -V/T = 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024600 -0.002934463 -0.004706637 2 6 -0.002651545 0.001014550 -0.000817988 3 6 0.002655888 0.000985286 0.000811632 4 6 0.002611036 -0.002938763 -0.003929082 5 1 0.000987350 -0.002283145 -0.001625513 6 1 0.000074879 -0.002271546 -0.001897209 7 8 -0.001973218 -0.000484261 0.002744034 8 8 0.000095964 -0.000485046 0.003373641 9 8 -0.001115715 0.002195261 0.003666350 10 1 0.000476135 0.001342348 0.000785223 11 6 -0.000814212 -0.004473603 -0.001295277 12 6 -0.001461214 0.002461047 -0.003561535 13 6 -0.000305816 0.004480686 0.003842237 14 1 -0.000957579 0.002188531 0.001818993 15 1 0.000392208 -0.001740985 -0.000125382 16 6 0.003206262 0.002459228 -0.002132984 17 6 -0.001862299 0.004493252 0.003366944 18 1 0.000812480 -0.000678200 -0.000744094 19 1 -0.000214107 0.002187470 0.002050379 20 1 -0.000259910 -0.001739944 -0.000329378 21 6 0.001363576 -0.004432303 -0.000608341 22 1 -0.000257480 -0.000676522 -0.001070500 23 1 -0.000827282 0.001331124 0.000384486 ------------------------------------------------------------------- Cartesian Forces: Max 0.004706637 RMS 0.002181640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002887282 RMS 0.000598023 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.01536 0.00043 0.00078 0.00173 0.00307 Eigenvalues --- 0.00429 0.00459 0.00732 0.00811 0.00855 Eigenvalues --- 0.00910 0.01027 0.01134 0.01203 0.01386 Eigenvalues --- 0.01535 0.01546 0.01621 0.01962 0.02100 Eigenvalues --- 0.02291 0.02392 0.02916 0.03216 0.03292 Eigenvalues --- 0.03616 0.03836 0.03902 0.04068 0.04293 Eigenvalues --- 0.04560 0.05239 0.06094 0.06583 0.07486 Eigenvalues --- 0.08508 0.09581 0.09831 0.10954 0.11375 Eigenvalues --- 0.15167 0.17410 0.18952 0.19332 0.20764 Eigenvalues --- 0.22242 0.22960 0.24648 0.25108 0.25390 Eigenvalues --- 0.26843 0.27499 0.27590 0.27969 0.28977 Eigenvalues --- 0.29693 0.31250 0.33149 0.33476 0.33971 Eigenvalues --- 0.42318 0.64974 0.66074 Eigenvectors required to have negative eigenvalues: R8 R13 R7 R14 R21 1 -0.36205 -0.36097 -0.23991 -0.23816 -0.18066 R18 R9 R12 D26 D22 1 -0.17908 -0.14712 -0.14673 -0.13566 0.13530 RFO step: Lambda0=1.381005038D-04 Lambda=-1.76409470D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.875 Iteration 1 RMS(Cart)= 0.01176609 RMS(Int)= 0.00013919 Iteration 2 RMS(Cart)= 0.00011142 RMS(Int)= 0.00006652 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006652 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79475 -0.00059 0.00000 0.00050 0.00046 2.79521 R2 2.27488 -0.00218 0.00000 -0.00239 -0.00255 2.27234 R3 2.64840 -0.00039 0.00000 -0.00216 -0.00207 2.64633 R4 4.67317 0.00100 0.00000 0.06542 0.06538 4.73855 R5 2.64286 0.00103 0.00000 -0.00259 -0.00266 2.64021 R6 2.04134 -0.00079 0.00000 -0.00058 -0.00059 2.04075 R7 4.98051 -0.00003 0.00000 0.05816 0.05821 5.03872 R8 4.26807 -0.00021 0.00000 0.04901 0.04902 4.31710 R9 5.14966 0.00113 0.00000 0.07449 0.07452 5.22417 R10 2.79511 -0.00058 0.00000 0.00029 0.00025 2.79536 R11 2.04140 -0.00080 0.00000 -0.00063 -0.00063 2.04076 R12 5.14782 0.00113 0.00000 0.07531 0.07534 5.22316 R13 4.26374 -0.00020 0.00000 0.05110 0.05111 4.31485 R14 4.97654 -0.00002 0.00000 0.05977 0.05982 5.03636 R15 2.27488 -0.00218 0.00000 -0.00239 -0.00254 2.27233 R16 2.64809 -0.00040 0.00000 -0.00197 -0.00188 2.64620 R17 4.67283 0.00100 0.00000 0.06566 0.06562 4.73844 R18 4.70615 0.00004 0.00000 0.07496 0.07499 4.78114 R19 5.16923 0.00153 0.00000 0.11468 0.11468 5.28390 R20 5.16947 0.00153 0.00000 0.11426 0.11426 5.28372 R21 4.70370 0.00004 0.00000 0.07576 0.07580 4.77950 R22 5.15929 0.00031 0.00000 0.08549 0.08559 5.24489 R23 5.15996 0.00032 0.00000 0.08555 0.08565 5.24561 R24 5.23452 0.00028 0.00000 0.01987 0.01984 5.25436 R25 5.23497 0.00029 0.00000 0.02024 0.02020 5.25517 R26 2.05744 -0.00078 0.00000 -0.00200 -0.00206 2.05538 R27 2.85347 0.00156 0.00000 0.00732 0.00730 2.86077 R28 2.62820 0.00132 0.00000 -0.00024 -0.00035 2.62785 R29 2.07267 -0.00217 0.00000 -0.00447 -0.00444 2.06823 R30 2.08022 -0.00177 0.00000 -0.00405 -0.00405 2.07618 R31 2.93399 0.00232 0.00000 0.01003 0.01005 2.94404 R32 2.64845 -0.00049 0.00000 0.00350 0.00350 2.65195 R33 2.05781 -0.00092 0.00000 -0.00196 -0.00196 2.05585 R34 2.07266 -0.00217 0.00000 -0.00445 -0.00443 2.06823 R35 2.08020 -0.00177 0.00000 -0.00403 -0.00403 2.07617 R36 2.85363 0.00156 0.00000 0.00722 0.00720 2.86083 R37 2.62841 0.00131 0.00000 -0.00037 -0.00048 2.62793 R38 2.05781 -0.00092 0.00000 -0.00195 -0.00195 2.05586 R39 2.05742 -0.00078 0.00000 -0.00200 -0.00207 2.05536 A1 2.28850 -0.00190 0.00000 -0.01003 -0.01004 2.27846 A2 1.88763 -0.00099 0.00000 -0.00169 -0.00175 1.88587 A3 1.61995 -0.00004 0.00000 -0.00114 -0.00113 1.61882 A4 2.10676 0.00289 0.00000 0.01172 0.01179 2.11854 A5 1.87343 0.00020 0.00000 -0.00008 -0.00016 1.87327 A6 2.09530 -0.00015 0.00000 -0.00872 -0.00874 2.08656 A7 1.57031 0.00010 0.00000 0.00538 0.00539 1.57570 A8 1.72841 -0.00005 0.00000 0.00121 0.00123 1.72964 A9 2.25299 0.00009 0.00000 -0.00841 -0.00833 2.24466 A10 2.20893 -0.00024 0.00000 0.00032 0.00025 2.20918 A11 2.29209 -0.00010 0.00000 -0.00879 -0.00875 2.28334 A12 1.87036 0.00009 0.00000 -0.00259 -0.00258 1.86777 A13 1.57116 -0.00015 0.00000 0.00065 0.00065 1.57181 A14 1.29833 0.00030 0.00000 0.01588 0.01598 1.31431 A15 0.82535 -0.00003 0.00000 -0.01278 -0.01270 0.81265 A16 1.87319 0.00019 0.00000 0.00005 -0.00003 1.87316 A17 2.20872 -0.00022 0.00000 0.00044 0.00038 2.20910 A18 1.57152 -0.00015 0.00000 0.00052 0.00051 1.57203 A19 1.87112 0.00010 0.00000 -0.00287 -0.00287 1.86825 A20 2.29321 -0.00009 0.00000 -0.00922 -0.00917 2.28403 A21 2.09479 -0.00016 0.00000 -0.00849 -0.00850 2.08630 A22 2.25350 0.00009 0.00000 -0.00868 -0.00860 2.24490 A23 1.72875 -0.00005 0.00000 0.00104 0.00107 1.72981 A24 1.57060 0.00010 0.00000 0.00526 0.00527 1.57587 A25 1.29863 0.00029 0.00000 0.01550 0.01560 1.31423 A26 0.82585 -0.00003 0.00000 -0.01301 -0.01293 0.81292 A27 2.28826 -0.00191 0.00000 -0.00989 -0.00990 2.27836 A28 1.88769 -0.00099 0.00000 -0.00173 -0.00179 1.88590 A29 1.61979 -0.00004 0.00000 -0.00101 -0.00100 1.61879 A30 2.10693 0.00289 0.00000 0.01161 0.01168 2.11861 A31 1.89997 0.00154 0.00000 0.00060 0.00017 1.90014 A32 1.80648 0.00101 0.00000 0.02064 0.02069 1.82717 A33 1.80626 0.00101 0.00000 0.02062 0.02067 1.82693 A34 0.87208 0.00046 0.00000 0.00491 0.00493 0.87701 A35 1.72773 0.00003 0.00000 0.00017 0.00017 1.72790 A36 1.42150 0.00032 0.00000 0.00895 0.00903 1.43054 A37 2.16737 -0.00017 0.00000 -0.00824 -0.00819 2.15918 A38 2.02785 -0.00002 0.00000 -0.00074 -0.00082 2.02703 A39 2.09252 -0.00017 0.00000 -0.00315 -0.00338 2.08914 A40 2.09205 -0.00006 0.00000 -0.00553 -0.00553 2.08653 A41 1.92805 -0.00024 0.00000 0.00325 0.00320 1.93125 A42 1.86461 0.00013 0.00000 -0.00469 -0.00465 1.85995 A43 1.97217 -0.00035 0.00000 -0.00208 -0.00213 1.97004 A44 1.84527 -0.00010 0.00000 -0.00389 -0.00391 1.84137 A45 1.93797 0.00043 0.00000 0.00861 0.00867 1.94665 A46 1.90984 0.00014 0.00000 -0.00197 -0.00201 1.90784 A47 1.56974 0.00015 0.00000 -0.00034 -0.00034 1.56940 A48 1.97717 -0.00014 0.00000 -0.01238 -0.01236 1.96481 A49 1.80706 -0.00009 0.00000 -0.00564 -0.00554 1.80153 A50 1.58001 0.00012 0.00000 -0.00470 -0.00474 1.57528 A51 2.06975 0.00020 0.00000 0.00032 0.00028 2.07003 A52 2.09961 -0.00018 0.00000 -0.00193 -0.00204 2.09757 A53 2.09193 -0.00014 0.00000 -0.00299 -0.00309 2.08884 A54 1.87331 0.00022 0.00000 -0.00717 -0.00719 1.86612 A55 0.84924 0.00022 0.00000 -0.00681 -0.00684 0.84240 A56 2.17817 -0.00065 0.00000 -0.01157 -0.01154 2.16663 A57 1.94538 -0.00048 0.00000 -0.01223 -0.01229 1.93309 A58 1.93784 0.00043 0.00000 0.00865 0.00872 1.94656 A59 1.90987 0.00014 0.00000 -0.00199 -0.00203 1.90784 A60 1.97220 -0.00035 0.00000 -0.00210 -0.00215 1.97005 A61 1.84536 -0.00010 0.00000 -0.00393 -0.00394 1.84142 A62 1.92816 -0.00024 0.00000 0.00324 0.00318 1.93135 A63 1.86449 0.00013 0.00000 -0.00464 -0.00461 1.85988 A64 1.57077 0.00015 0.00000 -0.00083 -0.00082 1.56994 A65 1.97693 -0.00014 0.00000 -0.01226 -0.01224 1.96468 A66 1.80828 -0.00009 0.00000 -0.00616 -0.00606 1.80223 A67 1.57971 0.00012 0.00000 -0.00455 -0.00459 1.57512 A68 2.06974 0.00020 0.00000 0.00034 0.00029 2.07003 A69 2.09190 -0.00014 0.00000 -0.00299 -0.00309 2.08881 A70 2.09961 -0.00018 0.00000 -0.00193 -0.00203 2.09758 A71 1.87277 0.00022 0.00000 -0.00703 -0.00705 1.86572 A72 0.84924 0.00022 0.00000 -0.00683 -0.00686 0.84238 A73 2.17764 -0.00066 0.00000 -0.01135 -0.01132 2.16633 A74 1.94491 -0.00048 0.00000 -0.01219 -0.01225 1.93266 A75 1.72855 0.00003 0.00000 -0.00023 -0.00024 1.72831 A76 2.16839 -0.00018 0.00000 -0.00874 -0.00868 2.15971 A77 1.42111 0.00032 0.00000 0.00894 0.00901 1.43012 A78 2.09164 -0.00006 0.00000 -0.00533 -0.00532 2.08632 A79 2.02770 -0.00001 0.00000 -0.00063 -0.00070 2.02700 A80 2.09243 -0.00017 0.00000 -0.00311 -0.00333 2.08909 D1 3.12597 -0.00013 0.00000 -0.02139 -0.02137 3.10461 D2 0.43170 0.00030 0.00000 -0.00514 -0.00519 0.42651 D3 -0.82266 -0.00014 0.00000 -0.02867 -0.02861 -0.85127 D4 -1.21530 0.00001 0.00000 -0.02375 -0.02374 -1.23904 D5 -1.32949 -0.00011 0.00000 -0.02507 -0.02505 -1.35454 D6 -0.04266 -0.00031 0.00000 -0.02140 -0.02138 -0.06404 D7 -2.73694 0.00013 0.00000 -0.00514 -0.00520 -2.74214 D8 2.29189 -0.00031 0.00000 -0.02867 -0.02862 2.26327 D9 1.89925 -0.00017 0.00000 -0.02375 -0.02375 1.87550 D10 1.78506 -0.00028 0.00000 -0.02507 -0.02506 1.76000 D11 -1.56775 -0.00008 0.00000 -0.00508 -0.00509 -1.57284 D12 2.02116 0.00036 0.00000 0.01117 0.01109 2.03225 D13 0.76680 -0.00008 0.00000 -0.01235 -0.01234 0.75447 D14 0.37416 0.00006 0.00000 -0.00744 -0.00746 0.36670 D15 0.25997 -0.00006 0.00000 -0.00876 -0.00877 0.25119 D16 0.07043 0.00058 0.00000 0.03498 0.03497 0.10539 D17 -1.07665 -0.00017 0.00000 0.01000 0.01004 -1.06661 D18 -3.09486 0.00035 0.00000 0.03460 0.03458 -3.06028 D19 2.04125 -0.00040 0.00000 0.00963 0.00966 2.05091 D20 0.08723 0.00031 0.00000 0.00979 0.00990 0.09713 D21 -0.00035 0.00000 0.00000 0.00020 0.00020 -0.00015 D22 -2.65487 0.00043 0.00000 0.01967 0.01968 -2.63519 D23 2.29273 0.00009 0.00000 -0.00897 -0.00890 2.28383 D24 1.84291 0.00006 0.00000 0.00022 0.00021 1.84312 D25 1.84869 0.00029 0.00000 0.00258 0.00252 1.85121 D26 2.65633 -0.00043 0.00000 -0.02043 -0.02045 2.63588 D27 0.00180 0.00000 0.00000 -0.00097 -0.00097 0.00084 D28 -1.33377 -0.00034 0.00000 -0.02961 -0.02955 -1.36332 D29 -1.78360 -0.00037 0.00000 -0.02042 -0.02044 -1.80404 D30 -1.77782 -0.00014 0.00000 -0.01805 -0.01813 -1.79595 D31 -1.84856 -0.00029 0.00000 -0.00247 -0.00241 -1.85098 D32 1.78010 0.00014 0.00000 0.01700 0.01707 1.79717 D33 0.44452 -0.00020 0.00000 -0.01164 -0.01152 0.43301 D34 -0.00530 -0.00023 0.00000 -0.00245 -0.00240 -0.00771 D35 0.00048 0.00000 0.00000 -0.00009 -0.00009 0.00038 D36 -1.84302 -0.00006 0.00000 -0.00006 -0.00006 -1.84308 D37 1.78564 0.00037 0.00000 0.01941 0.01942 1.80507 D38 0.45007 0.00003 0.00000 -0.00923 -0.00916 0.44091 D39 0.00024 0.00000 0.00000 -0.00005 -0.00005 0.00019 D40 0.00602 0.00022 0.00000 0.00232 0.00226 0.00828 D41 -2.29280 -0.00009 0.00000 0.00907 0.00900 -2.28380 D42 1.33586 0.00034 0.00000 0.02853 0.02848 1.36434 D43 0.00028 0.00000 0.00000 -0.00011 -0.00011 0.00018 D44 -0.44954 -0.00003 0.00000 0.00908 0.00901 -0.44053 D45 -0.44376 0.00020 0.00000 0.01144 0.01132 -0.43245 D46 -0.85527 0.00012 0.00000 0.00364 0.00377 -0.85151 D47 1.08908 0.00034 0.00000 0.00327 0.00333 1.09240 D48 -1.96576 -0.00016 0.00000 0.00258 0.00263 -1.96312 D49 2.17435 -0.00004 0.00000 0.00953 0.00958 2.18394 D50 -0.00055 0.00000 0.00000 0.00020 0.00020 -0.00035 D51 -2.14363 0.00012 0.00000 0.00715 0.00715 -2.13648 D52 -2.68740 -0.00015 0.00000 -0.00210 -0.00216 -2.68956 D53 1.45271 -0.00003 0.00000 0.00485 0.00480 1.45750 D54 -3.12541 0.00013 0.00000 0.02107 0.02105 -3.10437 D55 0.04326 0.00031 0.00000 0.02105 0.02104 0.06429 D56 1.56869 0.00008 0.00000 0.00481 0.00482 1.57351 D57 -0.43304 -0.00030 0.00000 0.00588 0.00592 -0.42712 D58 2.73564 -0.00012 0.00000 0.00586 0.00591 2.74154 D59 -2.02211 -0.00035 0.00000 -0.01039 -0.01031 -2.03242 D60 1.32949 0.00011 0.00000 0.02496 0.02494 1.35444 D61 -1.78502 0.00028 0.00000 0.02495 0.02493 -1.76009 D62 -0.25958 0.00006 0.00000 0.00870 0.00872 -0.25087 D63 1.21496 -0.00001 0.00000 0.02377 0.02375 1.23872 D64 -1.89955 0.00016 0.00000 0.02375 0.02374 -1.87581 D65 -0.37411 -0.00006 0.00000 0.00751 0.00753 -0.36659 D66 0.82194 0.00014 0.00000 0.02883 0.02877 0.85071 D67 -2.29257 0.00031 0.00000 0.02881 0.02876 -2.26381 D68 -0.76713 0.00008 0.00000 0.01257 0.01254 -0.75459 D69 -0.00055 0.00000 0.00000 0.00020 0.00020 -0.00035 D70 2.14295 -0.00012 0.00000 -0.00698 -0.00698 2.13597 D71 1.96483 0.00016 0.00000 -0.00223 -0.00228 1.96255 D72 -2.17486 0.00004 0.00000 -0.00941 -0.00946 -2.18431 D73 2.68720 0.00015 0.00000 0.00223 0.00228 2.68948 D74 -1.45248 0.00003 0.00000 -0.00495 -0.00490 -1.45738 D75 -1.08945 -0.00034 0.00000 -0.00321 -0.00326 -1.09271 D76 0.85500 -0.00012 0.00000 -0.00359 -0.00372 0.85128 D77 -0.07064 -0.00058 0.00000 -0.03485 -0.03484 -0.10549 D78 1.07666 0.00017 0.00000 -0.00984 -0.00988 1.06677 D79 3.09468 -0.00034 0.00000 -0.03450 -0.03448 3.06020 D80 -2.04120 0.00040 0.00000 -0.00949 -0.00952 -2.05072 D81 -0.08732 -0.00031 0.00000 -0.00991 -0.01001 -0.09733 D82 -1.91871 0.00008 0.00000 0.00397 0.00408 -1.91463 D83 -1.05776 0.00000 0.00000 -0.00118 -0.00132 -1.05908 D84 -2.35273 0.00041 0.00000 0.01743 0.01724 -2.33549 D85 -0.29162 -0.00009 0.00000 0.01181 0.01185 -0.27977 D86 -2.97755 0.00087 0.00000 0.00879 0.00859 -2.96896 D87 -0.91644 0.00037 0.00000 0.00317 0.00320 -0.91324 D88 2.35261 -0.00042 0.00000 -0.01740 -0.01721 2.33540 D89 0.29184 0.00009 0.00000 -0.01205 -0.01209 0.27975 D90 2.97761 -0.00087 0.00000 -0.00874 -0.00853 2.96907 D91 0.91683 -0.00037 0.00000 -0.00338 -0.00341 0.91342 D92 1.01539 0.00011 0.00000 0.00842 0.00844 1.02384 D93 3.01436 -0.00005 0.00000 0.00289 0.00289 3.01724 D94 -1.16762 0.00000 0.00000 -0.00394 -0.00395 -1.17157 D95 0.91819 0.00005 0.00000 0.00563 0.00571 0.92390 D96 2.91715 -0.00012 0.00000 0.00010 0.00016 2.91731 D97 -1.26482 -0.00007 0.00000 -0.00672 -0.00668 -1.27150 D98 -0.78662 -0.00028 0.00000 -0.00100 -0.00097 -0.78760 D99 1.21234 -0.00044 0.00000 -0.00653 -0.00653 1.20581 D100 -2.96964 -0.00039 0.00000 -0.01336 -0.01337 -2.98300 D101 2.75039 0.00043 0.00000 0.02474 0.02474 2.77513 D102 -1.53383 0.00026 0.00000 0.01921 0.01919 -1.51465 D103 0.56738 0.00031 0.00000 0.01238 0.01235 0.57972 D104 2.95286 0.00018 0.00000 0.01229 0.01220 2.96507 D105 0.03485 0.00079 0.00000 0.03581 0.03577 0.07062 D106 -0.59883 -0.00051 0.00000 -0.01388 -0.01388 -0.61270 D107 2.76634 0.00009 0.00000 0.00963 0.00969 2.77603 D108 -0.76586 -0.00001 0.00000 -0.01095 -0.01096 -0.77682 D109 -0.38460 0.00006 0.00000 -0.02131 -0.02120 -0.40580 D110 -1.32295 0.00005 0.00000 -0.00625 -0.00625 -1.32921 D111 -2.77700 0.00000 0.00000 -0.00491 -0.00493 -2.78192 D112 -2.39574 0.00008 0.00000 -0.01527 -0.01516 -2.41090 D113 2.94910 0.00007 0.00000 -0.00021 -0.00022 2.94888 D114 1.43645 -0.00033 0.00000 -0.00482 -0.00480 1.43165 D115 1.81771 -0.00026 0.00000 -0.01518 -0.01504 1.80267 D116 0.87936 -0.00027 0.00000 -0.00013 -0.00009 0.87926 D117 2.17850 -0.00025 0.00000 0.00916 0.00915 2.18765 D118 -2.07426 -0.00004 0.00000 0.00822 0.00820 -2.06606 D119 0.00081 0.00000 0.00000 -0.00032 -0.00032 0.00049 D120 0.00087 0.00000 0.00000 -0.00031 -0.00032 0.00055 D121 2.03130 0.00021 0.00000 -0.00126 -0.00127 2.03003 D122 -2.17681 0.00025 0.00000 -0.00980 -0.00979 -2.18660 D123 -2.02950 -0.00022 0.00000 0.00060 0.00060 -2.02890 D124 0.00092 0.00000 0.00000 -0.00035 -0.00035 0.00057 D125 2.07600 0.00004 0.00000 -0.00888 -0.00886 2.06713 D126 0.00028 0.00000 0.00000 -0.00011 -0.00011 0.00018 D127 -0.32257 0.00015 0.00000 0.00565 0.00564 -0.31693 D128 0.87539 -0.00050 0.00000 -0.00726 -0.00735 0.86804 D129 -2.04345 0.00011 0.00000 0.01590 0.01584 -2.02760 D130 0.32315 -0.00015 0.00000 -0.00583 -0.00582 0.31733 D131 0.00030 0.00000 0.00000 -0.00007 -0.00008 0.00022 D132 1.19826 -0.00065 0.00000 -0.01299 -0.01306 1.18520 D133 -1.72058 -0.00004 0.00000 0.01017 0.01013 -1.71045 D134 -0.87537 0.00050 0.00000 0.00734 0.00743 -0.86794 D135 -1.19822 0.00065 0.00000 0.01310 0.01318 -1.18505 D136 -0.00026 0.00000 0.00000 0.00019 0.00019 -0.00008 D137 -2.91911 0.00061 0.00000 0.02335 0.02338 -2.89572 D138 2.04365 -0.00011 0.00000 -0.01593 -0.01588 2.02777 D139 1.72080 0.00004 0.00000 -0.01017 -0.01014 1.71066 D140 2.91876 -0.00061 0.00000 -0.02309 -0.02312 2.89564 D141 -0.00008 0.00000 0.00000 0.00007 0.00007 -0.00001 D142 -1.43725 0.00033 0.00000 0.00535 0.00532 -1.43193 D143 -1.81848 0.00026 0.00000 0.01574 0.01559 -1.80289 D144 -0.88039 0.00027 0.00000 0.00069 0.00065 -0.87973 D145 2.77617 0.00000 0.00000 0.00546 0.00547 2.78164 D146 2.39494 -0.00007 0.00000 0.01585 0.01574 2.41068 D147 -2.95015 -0.00006 0.00000 0.00080 0.00080 -2.94934 D148 0.76507 0.00001 0.00000 0.01147 0.01148 0.77655 D149 0.38384 -0.00006 0.00000 0.02187 0.02175 0.40559 D150 1.32193 -0.00005 0.00000 0.00682 0.00682 1.32875 D151 1.16764 0.00000 0.00000 0.00381 0.00382 1.17146 D152 1.26529 0.00007 0.00000 0.00644 0.00640 1.27169 D153 -0.56871 -0.00031 0.00000 -0.01183 -0.01180 -0.58051 D154 2.97006 0.00039 0.00000 0.01285 0.01286 2.98292 D155 -1.01529 -0.00011 0.00000 -0.00858 -0.00861 -1.02390 D156 -0.91765 -0.00004 0.00000 -0.00595 -0.00603 -0.92368 D157 -2.75165 -0.00042 0.00000 -0.02422 -0.02423 -2.77588 D158 0.78712 0.00027 0.00000 0.00046 0.00043 0.78755 D159 -3.01436 0.00005 0.00000 -0.00303 -0.00303 -3.01738 D160 -2.91671 0.00012 0.00000 -0.00040 -0.00045 -2.91716 D161 1.53248 -0.00026 0.00000 -0.01866 -0.01865 1.51383 D162 -1.21194 0.00044 0.00000 0.00601 0.00601 -1.20592 D163 0.59957 0.00051 0.00000 0.01348 0.01348 0.61304 D164 -2.95396 -0.00018 0.00000 -0.01158 -0.01149 -2.96546 D165 -2.76579 -0.00010 0.00000 -0.00992 -0.00998 -2.77577 D166 -0.03614 -0.00078 0.00000 -0.03498 -0.03495 -0.07108 Item Value Threshold Converged? Maximum Force 0.002887 0.000450 NO RMS Force 0.000598 0.000300 NO Maximum Displacement 0.066679 0.001800 NO RMS Displacement 0.011771 0.001200 NO Predicted change in Energy=-9.025854D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008549 -0.040998 -0.026026 2 6 0 0.017230 -0.071665 1.452793 3 6 0 1.353336 -0.072033 1.861219 4 6 0 2.187302 -0.041809 0.639851 5 1 0 -0.817388 -0.507816 1.981385 6 1 0 1.749571 -0.509181 2.765730 7 8 0 3.382345 -0.065913 0.508636 8 8 0 -0.908911 -0.064228 -0.802980 9 8 0 1.334149 0.061413 -0.465746 10 1 0 -1.824553 1.855329 1.516637 11 6 0 -0.806471 2.019433 1.862442 12 6 0 0.092074 2.813202 0.938157 13 6 0 -0.526558 1.980073 3.224008 14 1 0 -0.012491 2.465518 -0.094326 15 1 0 -0.288016 3.844022 0.940807 16 6 0 1.581879 2.812258 1.393773 17 6 0 0.815486 1.978972 3.634258 18 1 0 -1.307652 1.721388 3.935713 19 1 0 2.245637 2.464605 0.596026 20 1 0 1.896498 3.842565 1.609499 21 6 0 1.808945 2.017194 2.661910 22 1 0 1.064715 1.719444 4.660943 23 1 0 2.846131 1.851760 2.944494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479163 0.000000 3 C 2.317566 1.397137 0.000000 4 C 2.278236 2.317537 1.479241 0.000000 5 H 2.220313 1.079919 2.217293 3.323408 0.000000 6 H 3.323290 2.217257 1.079926 2.220227 2.684116 7 O 3.415990 3.495062 2.438523 1.202466 4.472362 8 O 1.202468 2.438505 3.495108 3.415963 2.820964 9 O 1.400378 2.330832 2.330868 1.400310 3.307807 10 H 3.055508 2.666374 3.732619 4.523591 2.610523 11 C 2.911348 2.284510 3.006493 3.834857 2.530070 12 C 3.013816 2.931366 3.281373 3.553879 3.597862 13 C 3.864427 2.764514 3.098764 4.258041 2.796120 14 H 2.507535 2.971827 3.482644 3.415376 3.714452 15 H 4.014486 3.960796 4.344730 4.617083 4.505722 16 C 3.554190 3.281557 2.930849 3.013409 4.138196 17 C 4.257829 3.098566 2.763977 3.864183 3.403290 18 H 4.531420 3.336951 3.821092 5.117253 3.004847 19 H 3.416074 3.483176 2.971776 2.507476 4.487386 20 H 4.617506 4.344812 3.960109 4.014118 5.140943 21 C 3.834395 3.005916 2.283321 2.910562 3.706267 22 H 5.116867 3.820670 3.336337 4.531158 3.960181 23 H 4.523096 3.731945 2.665127 3.054675 4.462796 6 7 8 9 10 6 H 0.000000 7 O 2.820799 0.000000 8 O 4.472271 4.487228 0.000000 9 O 3.307657 2.271726 2.271747 0.000000 10 H 4.463800 5.640836 3.147019 4.138283 0.000000 11 C 3.707178 4.871102 3.384762 3.719753 1.087659 12 C 4.138303 4.393139 3.509008 3.329570 2.219374 13 C 3.403993 5.180620 4.532328 4.556071 2.148364 14 H 4.487050 4.277454 2.775856 2.780488 2.500220 15 H 5.141253 5.380140 4.324433 4.349476 2.578260 16 C 3.597547 3.508420 4.393624 3.329614 3.540422 17 C 2.796026 4.532089 5.180472 4.555884 3.386652 18 H 3.961176 6.077448 5.079629 5.395135 2.477308 19 H 3.714445 2.775475 4.278246 2.780917 4.217250 20 H 4.505125 4.323868 5.380837 4.349711 4.219473 21 C 2.529204 3.384008 4.870783 3.719239 3.813156 22 H 3.004601 5.079425 6.077100 5.394868 4.272353 23 H 2.609299 3.146171 5.640471 4.137773 4.884064 11 12 13 14 15 11 C 0.000000 12 C 1.513855 0.000000 13 C 1.390598 2.510364 0.000000 14 H 2.158318 1.094458 3.392825 0.000000 15 H 2.108870 1.098665 2.957062 1.745763 0.000000 16 C 2.559773 1.557917 2.913383 2.208322 2.183168 17 C 2.402439 2.913456 1.403349 3.850274 3.456994 18 H 2.153710 3.483767 1.087911 4.297951 3.809816 19 H 3.334270 2.208259 3.850472 2.361299 2.905351 20 H 3.270143 2.183171 3.456402 2.905773 2.284568 21 C 2.734878 2.559805 2.402479 3.333986 3.270587 22 H 3.379784 4.000184 2.159829 4.932503 4.492563 23 H 3.813195 3.540423 3.386684 4.216971 4.219804 16 17 18 19 20 16 C 0.000000 17 C 2.510278 0.000000 18 H 4.000106 2.159847 0.000000 19 H 1.094458 3.392938 4.932723 0.000000 20 H 1.098661 2.956554 4.491909 1.745795 0.000000 21 C 1.513888 1.390641 3.379830 2.158415 2.108842 22 H 3.483690 1.087912 2.480744 4.298069 3.809306 23 H 2.219375 2.148366 4.272403 2.500295 2.578240 21 22 23 21 C 0.000000 22 H 2.153756 0.000000 23 H 1.087648 2.477327 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 1.479870 1.139209 -0.200373 2 6 0 0.404663 0.698596 -1.115640 3 6 0 0.404518 -0.698540 -1.115474 4 6 0 1.479864 -1.139027 -0.200183 5 1 0 0.099250 1.342052 -1.927375 6 1 0 0.099633 -1.342064 -1.927362 7 8 0 1.862918 -2.243522 0.081396 8 8 0 1.862956 2.243707 0.081156 9 8 0 2.041328 0.000097 0.389753 10 1 0 -1.276733 2.442079 -0.000865 11 6 0 -1.406322 1.367449 0.105815 12 6 0 -1.018907 0.778681 1.445598 13 6 0 -2.327693 0.701725 -0.695216 14 1 0 -0.057394 1.180353 1.780248 15 1 0 -1.757995 1.141829 2.172879 16 6 0 -1.018885 -0.779236 1.445246 17 6 0 -2.327383 -0.701624 -0.695620 18 1 0 -2.868856 1.240541 -1.470051 19 1 0 -0.057514 -1.180945 1.780258 20 1 0 -1.758376 -1.142740 2.171933 21 6 0 -1.405631 -1.367428 0.104979 22 1 0 -2.868326 -1.240203 -1.470775 23 1 0 -1.275876 -2.441986 -0.002112 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1959987 0.8636962 0.6638873 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 815.2797655536 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274986027. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679207083 A.U. after 13 cycles Convg = 0.3614D-08 -V/T = 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011291 -0.000541956 -0.000606263 2 6 -0.000655638 0.000015824 -0.000185673 3 6 0.000647903 -0.000000796 0.000214532 4 6 0.000347977 -0.000543741 -0.000511471 5 1 0.000293891 -0.000824264 -0.000433607 6 1 -0.000009498 -0.000825113 -0.000518917 7 8 -0.000383035 -0.000334073 0.000326036 8 8 0.000134990 -0.000333885 0.000481896 9 8 -0.000141068 0.000451775 0.000472863 10 1 0.000061215 0.000312675 0.000114078 11 6 -0.000060651 -0.000533510 -0.000381130 12 6 -0.000163106 0.000427886 -0.000647565 13 6 -0.000101161 0.001103433 0.000856870 14 1 -0.000166652 0.000713127 0.000529344 15 1 0.000167671 -0.000440716 0.000013817 16 6 0.000496166 0.000433325 -0.000450463 17 6 -0.000390778 0.001109703 0.000780013 18 1 0.000149630 -0.000126266 -0.000109853 19 1 -0.000153085 0.000711657 0.000539250 20 1 -0.000147961 -0.000440134 -0.000086324 21 6 0.000251693 -0.000524107 -0.000284342 22 1 -0.000060860 -0.000125641 -0.000175033 23 1 -0.000106353 0.000314797 0.000061941 ------------------------------------------------------------------- Cartesian Forces: Max 0.001109703 RMS 0.000447753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000518938 RMS 0.000117353 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.01539 0.00043 0.00078 0.00173 0.00305 Eigenvalues --- 0.00441 0.00459 0.00694 0.00811 0.00856 Eigenvalues --- 0.00912 0.01027 0.01134 0.01203 0.01393 Eigenvalues --- 0.01535 0.01546 0.01619 0.01960 0.02096 Eigenvalues --- 0.02290 0.02391 0.02914 0.03216 0.03291 Eigenvalues --- 0.03613 0.03832 0.03902 0.04065 0.04291 Eigenvalues --- 0.04559 0.05237 0.06088 0.06579 0.07483 Eigenvalues --- 0.08505 0.09574 0.09817 0.10948 0.11368 Eigenvalues --- 0.15157 0.17407 0.18935 0.19326 0.20753 Eigenvalues --- 0.22235 0.22949 0.24638 0.25104 0.25385 Eigenvalues --- 0.26834 0.27499 0.27585 0.27965 0.28950 Eigenvalues --- 0.29687 0.31239 0.33142 0.33476 0.33961 Eigenvalues --- 0.42315 0.64972 0.66065 Eigenvectors required to have negative eigenvalues: R8 R13 R7 R14 R21 1 -0.36304 -0.36191 -0.24075 -0.23905 -0.18315 R18 R9 R12 D26 D22 1 -0.18162 -0.14893 -0.14851 -0.13510 0.13470 RFO step: Lambda0=1.512515955D-06 Lambda=-1.94626205D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00605141 RMS(Int)= 0.00003554 Iteration 2 RMS(Cart)= 0.00003077 RMS(Int)= 0.00001678 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001678 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79521 -0.00018 0.00000 0.00042 0.00041 2.79562 R2 2.27234 -0.00043 0.00000 -0.00074 -0.00078 2.27156 R3 2.64633 -0.00008 0.00000 -0.00044 -0.00046 2.64588 R4 4.73855 0.00027 0.00000 0.03721 0.03722 4.77577 R5 2.64021 0.00019 0.00000 0.00073 0.00072 2.64092 R6 2.04075 -0.00021 0.00000 0.00032 0.00033 2.04108 R7 5.03872 0.00005 0.00000 0.01778 0.01778 5.05650 R8 4.31710 0.00004 0.00000 0.01395 0.01394 4.33104 R9 5.22417 0.00033 0.00000 0.02582 0.02581 5.24998 R10 2.79536 -0.00017 0.00000 0.00027 0.00026 2.79562 R11 2.04076 -0.00021 0.00000 0.00029 0.00030 2.04107 R12 5.22316 0.00033 0.00000 0.02664 0.02663 5.24979 R13 4.31485 0.00004 0.00000 0.01581 0.01581 4.33066 R14 5.03636 0.00005 0.00000 0.01962 0.01962 5.05598 R15 2.27233 -0.00043 0.00000 -0.00073 -0.00077 2.27156 R16 2.64620 -0.00009 0.00000 -0.00032 -0.00032 2.64588 R17 4.73844 0.00027 0.00000 0.03722 0.03723 4.77567 R18 4.78114 0.00014 0.00000 0.03599 0.03600 4.81714 R19 5.28390 0.00045 0.00000 0.05134 0.05135 5.33526 R20 5.28372 0.00045 0.00000 0.05123 0.05125 5.33497 R21 4.77950 0.00014 0.00000 0.03705 0.03705 4.81656 R22 5.24489 0.00020 0.00000 0.05656 0.05656 5.30145 R23 5.24561 0.00020 0.00000 0.05637 0.05637 5.30198 R24 5.25436 0.00007 0.00000 0.01791 0.01792 5.27228 R25 5.25517 0.00007 0.00000 0.01756 0.01757 5.27274 R26 2.05538 -0.00012 0.00000 -0.00034 -0.00034 2.05503 R27 2.86077 0.00017 0.00000 0.00140 0.00140 2.86217 R28 2.62785 0.00027 0.00000 0.00116 0.00115 2.62900 R29 2.06823 -0.00052 0.00000 -0.00185 -0.00184 2.06638 R30 2.07618 -0.00047 0.00000 -0.00148 -0.00148 2.07470 R31 2.94404 0.00022 0.00000 0.00130 0.00130 2.94534 R32 2.65195 -0.00008 0.00000 0.00068 0.00069 2.65263 R33 2.05585 -0.00015 0.00000 -0.00039 -0.00039 2.05547 R34 2.06823 -0.00052 0.00000 -0.00185 -0.00184 2.06638 R35 2.07617 -0.00047 0.00000 -0.00147 -0.00147 2.07469 R36 2.86083 0.00017 0.00000 0.00133 0.00133 2.86216 R37 2.62793 0.00027 0.00000 0.00107 0.00106 2.62899 R38 2.05586 -0.00015 0.00000 -0.00039 -0.00039 2.05547 R39 2.05536 -0.00011 0.00000 -0.00033 -0.00034 2.05502 A1 2.27846 -0.00023 0.00000 -0.00182 -0.00181 2.27665 A2 1.88587 -0.00012 0.00000 -0.00003 -0.00005 1.88582 A3 1.61882 -0.00003 0.00000 -0.00282 -0.00282 1.61600 A4 2.11854 0.00035 0.00000 0.00197 0.00196 2.12051 A5 1.87327 0.00002 0.00000 -0.00056 -0.00058 1.87269 A6 2.08656 -0.00002 0.00000 -0.00456 -0.00462 2.08194 A7 1.57570 0.00002 0.00000 0.00322 0.00323 1.57893 A8 1.72964 -0.00001 0.00000 0.00244 0.00245 1.73209 A9 2.24466 0.00001 0.00000 -0.00058 -0.00058 2.24408 A10 2.20918 -0.00005 0.00000 -0.00258 -0.00264 2.20654 A11 2.28334 -0.00004 0.00000 -0.00274 -0.00274 2.28060 A12 1.86777 0.00000 0.00000 -0.00092 -0.00092 1.86686 A13 1.57181 -0.00003 0.00000 0.00008 0.00009 1.57189 A14 1.31431 0.00010 0.00000 0.01215 0.01218 1.32649 A15 0.81265 -0.00002 0.00000 -0.00374 -0.00374 0.80891 A16 1.87316 0.00001 0.00000 -0.00046 -0.00048 1.87268 A17 2.20910 -0.00005 0.00000 -0.00251 -0.00257 2.20654 A18 1.57203 -0.00003 0.00000 -0.00010 -0.00010 1.57193 A19 1.86825 0.00000 0.00000 -0.00128 -0.00128 1.86697 A20 2.28403 -0.00004 0.00000 -0.00327 -0.00327 2.28077 A21 2.08630 -0.00002 0.00000 -0.00430 -0.00435 2.08195 A22 2.24490 0.00001 0.00000 -0.00080 -0.00079 2.24411 A23 1.72981 -0.00001 0.00000 0.00230 0.00231 1.73212 A24 1.57587 0.00002 0.00000 0.00311 0.00312 1.57898 A25 1.31423 0.00010 0.00000 0.01203 0.01207 1.32630 A26 0.81292 -0.00002 0.00000 -0.00396 -0.00396 0.80896 A27 2.27836 -0.00024 0.00000 -0.00174 -0.00172 2.27664 A28 1.88590 -0.00012 0.00000 -0.00006 -0.00007 1.88583 A29 1.61879 -0.00003 0.00000 -0.00276 -0.00276 1.61603 A30 2.11861 0.00036 0.00000 0.00191 0.00191 2.12051 A31 1.90014 0.00020 0.00000 -0.00077 -0.00083 1.89931 A32 1.82717 0.00013 0.00000 0.00676 0.00677 1.83394 A33 1.82693 0.00013 0.00000 0.00686 0.00687 1.83381 A34 0.87701 0.00001 0.00000 -0.00093 -0.00093 0.87608 A35 1.72790 0.00002 0.00000 0.00192 0.00193 1.72982 A36 1.43054 0.00006 0.00000 0.00413 0.00415 1.43468 A37 2.15918 -0.00005 0.00000 -0.00170 -0.00170 2.15748 A38 2.02703 0.00001 0.00000 -0.00054 -0.00057 2.02647 A39 2.08914 -0.00005 0.00000 -0.00073 -0.00077 2.08837 A40 2.08653 -0.00002 0.00000 -0.00340 -0.00341 2.08312 A41 1.93125 -0.00004 0.00000 0.00258 0.00257 1.93382 A42 1.85995 0.00001 0.00000 -0.00212 -0.00211 1.85785 A43 1.97004 -0.00003 0.00000 -0.00038 -0.00038 1.96966 A44 1.84137 -0.00001 0.00000 -0.00148 -0.00149 1.83988 A45 1.94665 0.00006 0.00000 0.00274 0.00275 1.94939 A46 1.90784 0.00001 0.00000 -0.00174 -0.00175 1.90608 A47 1.56940 0.00003 0.00000 0.00023 0.00023 1.56963 A48 1.96481 -0.00003 0.00000 -0.00089 -0.00089 1.96392 A49 1.80153 -0.00003 0.00000 -0.00279 -0.00278 1.79874 A50 1.57528 0.00004 0.00000 0.00199 0.00200 1.57728 A51 2.07003 0.00000 0.00000 -0.00030 -0.00031 2.06972 A52 2.09757 -0.00001 0.00000 -0.00012 -0.00012 2.09745 A53 2.08884 -0.00001 0.00000 -0.00062 -0.00062 2.08822 A54 1.86612 0.00006 0.00000 -0.00588 -0.00589 1.86023 A55 0.84240 -0.00003 0.00000 -0.00605 -0.00604 0.83636 A56 2.16663 -0.00008 0.00000 -0.00803 -0.00803 2.15860 A57 1.93309 -0.00004 0.00000 -0.00663 -0.00665 1.92644 A58 1.94656 0.00006 0.00000 0.00281 0.00282 1.94938 A59 1.90784 0.00001 0.00000 -0.00175 -0.00176 1.90608 A60 1.97005 -0.00003 0.00000 -0.00038 -0.00039 1.96966 A61 1.84142 -0.00001 0.00000 -0.00153 -0.00154 1.83989 A62 1.93135 -0.00004 0.00000 0.00250 0.00249 1.93383 A63 1.85988 0.00001 0.00000 -0.00205 -0.00204 1.85784 A64 1.56994 0.00002 0.00000 -0.00021 -0.00021 1.56973 A65 1.96468 -0.00003 0.00000 -0.00078 -0.00078 1.96390 A66 1.80223 -0.00003 0.00000 -0.00332 -0.00331 1.79892 A67 1.57512 0.00004 0.00000 0.00212 0.00212 1.57725 A68 2.07003 0.00000 0.00000 -0.00030 -0.00031 2.06972 A69 2.08881 -0.00001 0.00000 -0.00060 -0.00060 2.08821 A70 2.09758 -0.00001 0.00000 -0.00012 -0.00012 2.09746 A71 1.86572 0.00006 0.00000 -0.00558 -0.00559 1.86013 A72 0.84238 -0.00003 0.00000 -0.00602 -0.00602 0.83637 A73 2.16633 -0.00007 0.00000 -0.00774 -0.00774 2.15859 A74 1.93266 -0.00004 0.00000 -0.00637 -0.00639 1.92628 A75 1.72831 0.00002 0.00000 0.00156 0.00157 1.72988 A76 2.15971 -0.00005 0.00000 -0.00214 -0.00213 2.15758 A77 1.43012 0.00007 0.00000 0.00438 0.00439 1.43452 A78 2.08632 -0.00002 0.00000 -0.00322 -0.00322 2.08310 A79 2.02700 0.00001 0.00000 -0.00050 -0.00052 2.02648 A80 2.08909 -0.00005 0.00000 -0.00069 -0.00073 2.08836 D1 3.10461 -0.00004 0.00000 -0.01466 -0.01466 3.08995 D2 0.42651 0.00007 0.00000 0.00035 0.00033 0.42684 D3 -0.85127 -0.00007 0.00000 -0.01642 -0.01641 -0.86768 D4 -1.23904 -0.00005 0.00000 -0.01485 -0.01485 -1.25389 D5 -1.35454 -0.00006 0.00000 -0.01536 -0.01536 -1.36991 D6 -0.06404 -0.00007 0.00000 -0.00949 -0.00949 -0.07352 D7 -2.74214 0.00004 0.00000 0.00552 0.00550 -2.73663 D8 2.26327 -0.00010 0.00000 -0.01125 -0.01124 2.25203 D9 1.87550 -0.00007 0.00000 -0.00968 -0.00968 1.86582 D10 1.76000 -0.00009 0.00000 -0.01019 -0.01019 1.74980 D11 -1.57284 0.00000 0.00000 -0.00235 -0.00236 -1.57520 D12 2.03225 0.00011 0.00000 0.01265 0.01263 2.04488 D13 0.75447 -0.00003 0.00000 -0.00412 -0.00411 0.75035 D14 0.36670 0.00000 0.00000 -0.00255 -0.00255 0.36415 D15 0.25119 -0.00002 0.00000 -0.00305 -0.00307 0.24813 D16 0.10539 0.00013 0.00000 0.01541 0.01541 0.12080 D17 -1.06661 -0.00002 0.00000 0.00485 0.00486 -1.06175 D18 -3.06028 0.00010 0.00000 0.01995 0.01995 -3.04033 D19 2.05091 -0.00005 0.00000 0.00938 0.00941 2.06031 D20 0.09713 0.00006 0.00000 0.00306 0.00308 0.10021 D21 -0.00015 0.00000 0.00000 0.00016 0.00016 0.00001 D22 -2.63519 0.00011 0.00000 0.01617 0.01616 -2.61903 D23 2.28383 0.00000 0.00000 -0.00087 -0.00087 2.28297 D24 1.84312 -0.00001 0.00000 0.00203 0.00203 1.84515 D25 1.85121 0.00002 0.00000 0.00230 0.00230 1.85351 D26 2.63588 -0.00011 0.00000 -0.01683 -0.01682 2.61906 D27 0.00084 0.00000 0.00000 -0.00082 -0.00082 0.00002 D28 -1.36332 -0.00011 0.00000 -0.01787 -0.01785 -1.38117 D29 -1.80404 -0.00012 0.00000 -0.01496 -0.01495 -1.81899 D30 -1.79595 -0.00009 0.00000 -0.01469 -0.01469 -1.81063 D31 -1.85098 -0.00002 0.00000 -0.00235 -0.00235 -1.85332 D32 1.79717 0.00008 0.00000 0.01365 0.01365 1.81082 D33 0.43301 -0.00002 0.00000 -0.00339 -0.00338 0.42963 D34 -0.00771 -0.00003 0.00000 -0.00048 -0.00048 -0.00818 D35 0.00038 0.00000 0.00000 -0.00021 -0.00021 0.00017 D36 -1.84308 0.00001 0.00000 -0.00198 -0.00198 -1.84505 D37 1.80507 0.00012 0.00000 0.01403 0.01402 1.81909 D38 0.44091 0.00001 0.00000 -0.00301 -0.00300 0.43790 D39 0.00019 0.00000 0.00000 -0.00010 -0.00010 0.00009 D40 0.00828 0.00003 0.00000 0.00016 0.00016 0.00844 D41 -2.28380 0.00000 0.00000 0.00091 0.00091 -2.28290 D42 1.36434 0.00011 0.00000 0.01692 0.01691 1.38125 D43 0.00018 0.00000 0.00000 -0.00012 -0.00012 0.00006 D44 -0.44053 -0.00001 0.00000 0.00278 0.00278 -0.43776 D45 -0.43245 0.00002 0.00000 0.00305 0.00304 -0.42940 D46 -0.85151 0.00002 0.00000 0.00004 0.00007 -0.85144 D47 1.09240 0.00003 0.00000 0.00012 0.00013 1.09253 D48 -1.96312 0.00000 0.00000 0.00110 0.00112 -1.96200 D49 2.18394 0.00001 0.00000 0.00191 0.00193 2.18587 D50 -0.00035 0.00000 0.00000 0.00024 0.00024 -0.00011 D51 -2.13648 0.00001 0.00000 0.00105 0.00105 -2.13543 D52 -2.68956 0.00000 0.00000 -0.00032 -0.00032 -2.68989 D53 1.45750 0.00001 0.00000 0.00049 0.00048 1.45798 D54 -3.10437 0.00004 0.00000 0.01439 0.01439 -3.08998 D55 0.06429 0.00007 0.00000 0.00921 0.00921 0.07350 D56 1.57351 0.00000 0.00000 0.00191 0.00191 1.57543 D57 -0.42712 -0.00007 0.00000 0.00023 0.00024 -0.42687 D58 2.74154 -0.00004 0.00000 -0.00495 -0.00493 2.73661 D59 -2.03242 -0.00011 0.00000 -0.01225 -0.01223 -2.04465 D60 1.35444 0.00006 0.00000 0.01538 0.01539 1.36982 D61 -1.76009 0.00009 0.00000 0.01020 0.01021 -1.74988 D62 -0.25087 0.00002 0.00000 0.00290 0.00291 -0.24796 D63 1.23872 0.00005 0.00000 0.01501 0.01501 1.25373 D64 -1.87581 0.00007 0.00000 0.00983 0.00983 -1.86597 D65 -0.36659 0.00000 0.00000 0.00253 0.00254 -0.36405 D66 0.85071 0.00007 0.00000 0.01675 0.01674 0.86746 D67 -2.26381 0.00010 0.00000 0.01157 0.01156 -2.25225 D68 -0.75459 0.00003 0.00000 0.00427 0.00427 -0.75032 D69 -0.00035 0.00000 0.00000 0.00024 0.00024 -0.00011 D70 2.13597 -0.00001 0.00000 -0.00073 -0.00073 2.13524 D71 1.96255 0.00000 0.00000 -0.00073 -0.00075 1.96180 D72 -2.18431 -0.00001 0.00000 -0.00170 -0.00172 -2.18603 D73 2.68948 0.00000 0.00000 0.00038 0.00039 2.68987 D74 -1.45738 -0.00001 0.00000 -0.00059 -0.00058 -1.45796 D75 -1.09271 -0.00003 0.00000 0.00004 0.00003 -1.09268 D76 0.85128 -0.00002 0.00000 0.00006 0.00004 0.85132 D77 -0.10549 -0.00013 0.00000 -0.01531 -0.01530 -0.12079 D78 1.06677 0.00002 0.00000 -0.00484 -0.00485 1.06192 D79 3.06020 -0.00010 0.00000 -0.01986 -0.01986 3.04034 D80 -2.05072 0.00005 0.00000 -0.00939 -0.00941 -2.06013 D81 -0.09733 -0.00006 0.00000 -0.00303 -0.00305 -0.10038 D82 -1.91463 -0.00001 0.00000 0.00083 0.00084 -1.91379 D83 -1.05908 0.00004 0.00000 0.00275 0.00273 -1.05635 D84 -2.33549 0.00007 0.00000 0.00627 0.00623 -2.32925 D85 -0.27977 0.00000 0.00000 0.00113 0.00115 -0.27862 D86 -2.96896 0.00012 0.00000 0.00277 0.00273 -2.96623 D87 -0.91324 0.00005 0.00000 -0.00238 -0.00236 -0.91560 D88 2.33540 -0.00007 0.00000 -0.00623 -0.00618 2.32921 D89 0.27975 0.00000 0.00000 -0.00126 -0.00128 0.27847 D90 2.96907 -0.00012 0.00000 -0.00276 -0.00273 2.96635 D91 0.91342 -0.00005 0.00000 0.00220 0.00218 0.91560 D92 1.02384 0.00002 0.00000 0.00494 0.00495 1.02879 D93 3.01724 0.00000 0.00000 0.00331 0.00332 3.02056 D94 -1.17157 -0.00001 0.00000 -0.00045 -0.00045 -1.17202 D95 0.92390 0.00003 0.00000 0.00474 0.00476 0.92866 D96 2.91731 0.00000 0.00000 0.00311 0.00313 2.92044 D97 -1.27150 0.00000 0.00000 -0.00065 -0.00064 -1.27214 D98 -0.78760 -0.00004 0.00000 0.00062 0.00063 -0.78697 D99 1.20581 -0.00007 0.00000 -0.00101 -0.00101 1.20480 D100 -2.98300 -0.00007 0.00000 -0.00477 -0.00477 -2.98777 D101 2.77513 0.00010 0.00000 0.01234 0.01234 2.78747 D102 -1.51465 0.00008 0.00000 0.01071 0.01070 -1.50394 D103 0.57972 0.00008 0.00000 0.00695 0.00694 0.58666 D104 2.96507 0.00004 0.00000 0.00485 0.00484 2.96990 D105 0.07062 0.00015 0.00000 0.00961 0.00961 0.08023 D106 -0.61270 -0.00009 0.00000 -0.00729 -0.00727 -0.61998 D107 2.77603 0.00002 0.00000 -0.00252 -0.00250 2.77354 D108 -0.77682 -0.00001 0.00000 -0.00322 -0.00323 -0.78005 D109 -0.40580 -0.00005 0.00000 -0.01036 -0.01030 -0.41610 D110 -1.32921 0.00000 0.00000 0.00039 0.00037 -1.32884 D111 -2.78192 0.00000 0.00000 -0.00117 -0.00118 -2.78310 D112 -2.41090 -0.00004 0.00000 -0.00831 -0.00826 -2.41915 D113 2.94888 0.00002 0.00000 0.00243 0.00241 2.95129 D114 1.43165 -0.00004 0.00000 0.00035 0.00036 1.43201 D115 1.80267 -0.00007 0.00000 -0.00679 -0.00672 1.79596 D116 0.87926 -0.00002 0.00000 0.00396 0.00395 0.88322 D117 2.18765 -0.00003 0.00000 0.00490 0.00490 2.19255 D118 -2.06606 0.00000 0.00000 0.00360 0.00359 -2.06247 D119 0.00049 0.00000 0.00000 -0.00038 -0.00038 0.00011 D120 0.00055 0.00000 0.00000 -0.00043 -0.00043 0.00012 D121 2.03003 0.00003 0.00000 -0.00174 -0.00174 2.02828 D122 -2.18660 0.00003 0.00000 -0.00571 -0.00572 -2.19232 D123 -2.02890 -0.00003 0.00000 0.00085 0.00086 -2.02804 D124 0.00057 0.00000 0.00000 -0.00045 -0.00045 0.00012 D125 2.06713 0.00000 0.00000 -0.00443 -0.00443 2.06270 D126 0.00018 0.00000 0.00000 -0.00012 -0.00012 0.00006 D127 -0.31693 0.00004 0.00000 0.00142 0.00144 -0.31549 D128 0.86804 -0.00009 0.00000 -0.00349 -0.00349 0.86455 D129 -2.02760 0.00002 0.00000 0.00110 0.00111 -2.02650 D130 0.31733 -0.00004 0.00000 -0.00168 -0.00170 0.31563 D131 0.00022 0.00000 0.00000 -0.00014 -0.00014 0.00008 D132 1.18520 -0.00013 0.00000 -0.00505 -0.00507 1.18012 D133 -1.71045 -0.00002 0.00000 -0.00046 -0.00047 -1.71092 D134 -0.86794 0.00009 0.00000 0.00347 0.00348 -0.86446 D135 -1.18505 0.00013 0.00000 0.00502 0.00504 -1.18001 D136 -0.00008 0.00000 0.00000 0.00011 0.00011 0.00003 D137 -2.89572 0.00011 0.00000 0.00470 0.00470 -2.89102 D138 2.02777 -0.00002 0.00000 -0.00120 -0.00120 2.02657 D139 1.71066 0.00002 0.00000 0.00035 0.00036 1.71103 D140 2.89564 -0.00011 0.00000 -0.00457 -0.00457 2.89106 D141 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00002 D142 -1.43193 0.00004 0.00000 -0.00002 -0.00003 -1.43196 D143 -1.80289 0.00007 0.00000 0.00707 0.00701 -1.79589 D144 -0.87973 0.00002 0.00000 -0.00350 -0.00349 -0.88322 D145 2.78164 0.00000 0.00000 0.00151 0.00152 2.78316 D146 2.41068 0.00004 0.00000 0.00860 0.00855 2.41923 D147 -2.94934 -0.00002 0.00000 -0.00197 -0.00195 -2.95129 D148 0.77655 0.00001 0.00000 0.00355 0.00355 0.78010 D149 0.40559 0.00005 0.00000 0.01064 0.01058 0.41617 D150 1.32875 0.00000 0.00000 0.00007 0.00008 1.32884 D151 1.17146 0.00001 0.00000 0.00049 0.00049 1.17196 D152 1.27169 0.00000 0.00000 0.00049 0.00048 1.27217 D153 -0.58051 -0.00008 0.00000 -0.00633 -0.00632 -0.58683 D154 2.98292 0.00007 0.00000 0.00472 0.00472 2.98764 D155 -1.02390 -0.00002 0.00000 -0.00493 -0.00494 -1.02885 D156 -0.92368 -0.00003 0.00000 -0.00494 -0.00496 -0.92864 D157 -2.77588 -0.00010 0.00000 -0.01176 -0.01176 -2.78763 D158 0.78755 0.00004 0.00000 -0.00071 -0.00072 0.78683 D159 -3.01738 0.00000 0.00000 -0.00324 -0.00324 -3.02063 D160 -2.91716 0.00000 0.00000 -0.00325 -0.00326 -2.92042 D161 1.51383 -0.00008 0.00000 -0.01007 -0.01006 1.50377 D162 -1.20592 0.00007 0.00000 0.00098 0.00098 -1.20495 D163 0.61304 0.00009 0.00000 0.00696 0.00695 0.61999 D164 -2.96546 -0.00004 0.00000 -0.00447 -0.00446 -2.96992 D165 -2.77577 -0.00002 0.00000 0.00227 0.00226 -2.77351 D166 -0.07108 -0.00015 0.00000 -0.00915 -0.00915 -0.08023 Item Value Threshold Converged? Maximum Force 0.000519 0.000450 NO RMS Force 0.000117 0.000300 YES Maximum Displacement 0.040105 0.001800 NO RMS Displacement 0.006054 0.001200 NO Predicted change in Energy=-9.947382D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010050 -0.047929 -0.029339 2 6 0 0.017851 -0.076825 1.449735 3 6 0 1.354316 -0.077504 1.858282 4 6 0 2.187796 -0.049018 0.636371 5 1 0 -0.813210 -0.525464 1.973815 6 1 0 1.749880 -0.526776 2.757321 7 8 0 3.382171 -0.087136 0.506131 8 8 0 -0.907389 -0.085004 -0.805143 9 8 0 1.334826 0.065716 -0.468016 10 1 0 -1.825796 1.861208 1.519088 11 6 0 -0.806693 2.021247 1.863218 12 6 0 0.091230 2.818124 0.939791 13 6 0 -0.527174 1.988904 3.225669 14 1 0 -0.015483 2.478344 -0.094069 15 1 0 -0.288815 3.848086 0.949224 16 6 0 1.581715 2.817261 1.395536 17 6 0 0.815202 1.988042 3.636076 18 1 0 -1.307718 1.730988 3.937945 19 1 0 2.248012 2.477150 0.597992 20 1 0 1.892548 3.846808 1.616348 21 6 0 1.808843 2.019603 2.662874 22 1 0 1.063688 1.729448 4.662960 23 1 0 2.845957 1.858258 2.947397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479378 0.000000 3 C 2.317550 1.397515 0.000000 4 C 2.277225 2.317541 1.479381 0.000000 5 H 2.217752 1.080092 2.216345 3.319909 0.000000 6 H 3.319906 2.216339 1.080087 2.217758 2.680171 7 O 3.414596 3.494158 2.437335 1.202059 4.466257 8 O 1.202057 2.437337 3.494166 3.414591 2.815223 9 O 1.400138 2.330775 2.330783 1.400140 3.305464 10 H 3.068022 2.675783 3.739888 4.531785 2.632168 11 C 2.920673 2.291887 3.012431 3.841630 2.549119 12 C 3.026559 2.940435 3.289935 3.564850 3.614802 13 C 3.877161 2.778170 3.111237 4.269503 2.823296 14 H 2.527231 2.985521 3.495767 3.431551 3.733012 15 H 4.028130 3.968561 4.351611 4.628055 4.522467 16 C 3.565068 3.290036 2.940324 3.026420 4.152575 17 C 4.269510 3.111194 2.778071 3.877094 3.425281 18 H 4.543171 3.349106 3.831719 5.127127 3.032148 19 H 3.431914 3.495979 2.985511 2.527176 4.503294 20 H 4.628289 4.351683 3.968432 4.028025 5.154189 21 C 3.841661 3.012370 2.291686 2.920533 3.718512 22 H 5.127075 3.831607 3.348994 4.543125 3.979808 23 H 4.531763 3.739749 2.675508 3.067852 4.474315 6 7 8 9 10 6 H 0.000000 7 O 2.815228 0.000000 8 O 4.466250 4.485506 0.000000 9 O 3.305466 2.272431 2.272422 0.000000 10 H 4.474499 5.651994 3.167533 4.142693 0.000000 11 C 3.718589 4.881961 3.400968 3.720868 1.087477 12 C 4.152456 4.411223 3.531315 3.332297 2.219518 13 C 3.425343 5.195075 4.548968 4.561689 2.148288 14 H 4.503074 4.299532 2.805687 2.789973 2.502073 15 H 5.154115 5.399855 4.350820 4.353286 2.575798 16 C 3.614598 3.531034 4.411549 3.332383 3.541247 17 C 2.823145 4.548873 5.195120 4.561679 3.387121 18 H 3.979985 6.089169 5.094603 5.400802 2.477142 19 H 3.732881 2.805408 4.299997 2.790214 4.221813 20 H 4.522213 4.350571 5.400224 4.353422 4.216414 21 C 2.548812 3.400772 4.882052 3.720865 3.813651 22 H 3.031974 5.094563 6.089133 5.400781 4.272049 23 H 2.631711 3.167311 5.652029 4.142676 4.885217 11 12 13 14 15 11 C 0.000000 12 C 1.514595 0.000000 13 C 1.391205 2.509038 0.000000 14 H 2.160075 1.093483 3.394414 0.000000 15 H 2.107350 1.097882 2.948826 1.743377 0.000000 16 C 2.560636 1.558605 2.912555 2.210165 2.181897 17 C 2.403055 2.912581 1.403712 3.852845 3.449317 18 H 2.154013 3.482507 1.087707 4.299483 3.801673 19 H 3.337644 2.210158 3.852886 2.366930 2.904878 20 H 3.267954 2.181895 3.449170 2.904962 2.281096 21 C 2.735047 2.560634 2.403052 3.337566 3.268044 22 H 3.379649 3.999110 2.159621 4.935057 4.484387 23 H 3.813642 3.541235 3.387111 4.221713 4.216504 16 17 18 19 20 16 C 0.000000 17 C 2.509017 0.000000 18 H 3.999082 2.159628 0.000000 19 H 1.093483 3.394425 4.935105 0.000000 20 H 1.097881 2.948726 4.484218 1.743378 0.000000 21 C 1.514592 1.391201 3.379654 2.160082 2.107344 22 H 3.482492 1.087708 2.479761 4.299494 3.801588 23 H 2.219520 2.148276 4.272049 2.502053 2.575851 21 22 23 21 C 0.000000 22 H 2.154018 0.000000 23 H 1.087470 2.477143 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 -1.486086 -1.138567 -0.194294 2 6 0 -0.414165 -0.698794 -1.114155 3 6 0 -0.414057 0.698721 -1.114167 4 6 0 -1.485906 1.138657 -0.194295 5 1 0 -0.125181 -1.340154 -1.933755 6 1 0 -0.124988 1.340017 -1.933780 7 8 0 -1.875388 2.242832 0.077820 8 8 0 -1.875758 -2.242674 0.077816 9 8 0 -2.036201 0.000088 0.406725 10 1 0 1.284407 -2.442690 -0.003527 11 6 0 1.410622 -1.367592 0.100590 12 6 0 1.033097 -0.779193 1.444190 13 6 0 2.333028 -0.702050 -0.700455 14 1 0 0.077811 -1.183239 1.790429 15 1 0 1.780426 -1.140430 2.162765 16 6 0 1.033236 0.779412 1.444024 17 6 0 2.333062 0.701662 -0.700638 18 1 0 2.870823 -1.240194 -1.477812 19 1 0 0.078062 1.183691 1.790295 20 1 0 1.780716 1.140666 2.162433 21 6 0 1.410714 1.367456 0.100258 22 1 0 2.870873 1.239567 -1.478150 23 1 0 1.284560 2.442527 -0.004131 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1957631 0.8580073 0.6608042 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.2140665507 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274986027. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679310600 A.U. after 16 cycles Convg = 0.3899D-08 -V/T = 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000097442 -0.000032002 0.000124452 2 6 -0.000013763 -0.000104101 0.000001324 3 6 0.000005697 -0.000102289 0.000010728 4 6 -0.000146606 -0.000033631 0.000042422 5 1 0.000024249 -0.000049305 -0.000024335 6 1 -0.000005699 -0.000057544 -0.000034811 7 8 0.000146855 -0.000030119 -0.000035789 8 8 -0.000105360 -0.000029608 -0.000113644 9 8 0.000022740 0.000028969 -0.000056600 10 1 0.000007350 -0.000004798 0.000011786 11 6 0.000014798 0.000179076 0.000044894 12 6 0.000070241 -0.000039607 0.000083205 13 6 0.000003482 0.000037344 -0.000045390 14 1 0.000015741 0.000026620 -0.000023332 15 1 -0.000015155 0.000025608 0.000009873 16 6 -0.000104924 -0.000034296 0.000026797 17 6 0.000016543 0.000042072 -0.000033881 18 1 0.000012907 -0.000024990 -0.000000807 19 1 0.000000223 0.000025923 -0.000026926 20 1 0.000007034 0.000026036 0.000016498 21 6 -0.000036775 0.000176583 0.000024781 22 1 -0.000009376 -0.000024477 -0.000008056 23 1 -0.000007645 -0.000001462 0.000006810 ------------------------------------------------------------------- Cartesian Forces: Max 0.000179076 RMS 0.000059054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000119863 RMS 0.000017125 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.01556 0.00043 0.00078 0.00173 0.00302 Eigenvalues --- 0.00437 0.00459 0.00679 0.00811 0.00854 Eigenvalues --- 0.00912 0.01027 0.01134 0.01203 0.01398 Eigenvalues --- 0.01535 0.01545 0.01621 0.01960 0.02093 Eigenvalues --- 0.02290 0.02391 0.02914 0.03215 0.03290 Eigenvalues --- 0.03611 0.03831 0.03902 0.04063 0.04288 Eigenvalues --- 0.04559 0.05236 0.06084 0.06577 0.07481 Eigenvalues --- 0.08503 0.09571 0.09810 0.10944 0.11366 Eigenvalues --- 0.15153 0.17406 0.18929 0.19322 0.20750 Eigenvalues --- 0.22232 0.22943 0.24635 0.25102 0.25384 Eigenvalues --- 0.26828 0.27499 0.27580 0.27965 0.28948 Eigenvalues --- 0.29683 0.31234 0.33139 0.33476 0.33954 Eigenvalues --- 0.42312 0.64968 0.66052 Eigenvectors required to have negative eigenvalues: R8 R13 R7 R14 R21 1 -0.36487 -0.36405 -0.24323 -0.24192 -0.18962 R18 R9 R12 D26 D22 1 -0.18785 -0.15236 -0.15209 -0.13161 0.13130 RFO step: Lambda0=7.561384543D-07 Lambda=-1.36429977D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00053312 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79562 0.00000 0.00000 0.00006 0.00006 2.79568 R2 2.27156 0.00012 0.00000 0.00016 0.00016 2.27172 R3 2.64588 0.00001 0.00000 0.00006 0.00006 2.64594 R4 4.77577 0.00001 0.00000 0.00382 0.00382 4.77959 R5 2.64092 -0.00002 0.00000 0.00065 0.00065 2.64158 R6 2.04108 -0.00003 0.00000 0.00007 0.00007 2.04114 R7 5.05650 0.00001 0.00000 -0.00125 -0.00125 5.05524 R8 4.33104 0.00005 0.00000 -0.00161 -0.00161 4.32943 R9 5.24998 0.00001 0.00000 -0.00037 -0.00037 5.24961 R10 2.79562 0.00000 0.00000 0.00011 0.00011 2.79573 R11 2.04107 -0.00003 0.00000 0.00008 0.00008 2.04115 R12 5.24979 0.00001 0.00000 -0.00041 -0.00041 5.24939 R13 4.33066 0.00005 0.00000 -0.00171 -0.00171 4.32895 R14 5.05598 0.00002 0.00000 -0.00121 -0.00121 5.05477 R15 2.27156 0.00012 0.00000 0.00015 0.00015 2.27171 R16 2.64588 0.00001 0.00000 0.00002 0.00002 2.64590 R17 4.77567 0.00001 0.00000 0.00386 0.00386 4.77953 R18 4.81714 0.00004 0.00000 0.00176 0.00176 4.81889 R19 5.33526 0.00002 0.00000 0.00268 0.00268 5.33793 R20 5.33497 0.00002 0.00000 0.00286 0.00286 5.33783 R21 4.81656 0.00004 0.00000 0.00199 0.00199 4.81855 R22 5.30145 0.00005 0.00000 0.00633 0.00633 5.30778 R23 5.30198 0.00005 0.00000 0.00594 0.00594 5.30792 R24 5.27228 0.00001 0.00000 0.00271 0.00271 5.27499 R25 5.27274 0.00000 0.00000 0.00231 0.00231 5.27505 R26 2.05503 -0.00001 0.00000 -0.00002 -0.00002 2.05502 R27 2.86217 -0.00005 0.00000 -0.00011 -0.00011 2.86206 R28 2.62900 -0.00005 0.00000 0.00035 0.00035 2.62935 R29 2.06638 0.00005 0.00000 0.00008 0.00008 2.06647 R30 2.07470 0.00003 0.00000 0.00009 0.00009 2.07479 R31 2.94534 -0.00008 0.00000 -0.00038 -0.00038 2.94496 R32 2.65263 -0.00003 0.00000 -0.00042 -0.00042 2.65222 R33 2.05547 0.00000 0.00000 -0.00002 -0.00002 2.05545 R34 2.06638 0.00005 0.00000 0.00008 0.00008 2.06646 R35 2.07469 0.00003 0.00000 0.00009 0.00009 2.07478 R36 2.86216 -0.00005 0.00000 -0.00010 -0.00009 2.86207 R37 2.62899 -0.00005 0.00000 0.00038 0.00038 2.62937 R38 2.05547 0.00000 0.00000 -0.00002 -0.00002 2.05545 R39 2.05502 0.00000 0.00000 0.00000 0.00000 2.05502 A1 2.27665 0.00001 0.00000 0.00000 0.00000 2.27666 A2 1.88582 0.00001 0.00000 0.00011 0.00011 1.88593 A3 1.61600 0.00000 0.00000 -0.00086 -0.00086 1.61513 A4 2.12051 -0.00003 0.00000 -0.00011 -0.00011 2.12040 A5 1.87269 0.00000 0.00000 -0.00014 -0.00014 1.87255 A6 2.08194 0.00000 0.00000 -0.00058 -0.00058 2.08135 A7 1.57893 0.00001 0.00000 0.00071 0.00071 1.57964 A8 1.73209 0.00000 0.00000 0.00083 0.00083 1.73292 A9 2.24408 -0.00001 0.00000 0.00093 0.00093 2.24501 A10 2.20654 0.00000 0.00000 -0.00063 -0.00063 2.20591 A11 2.28060 -0.00001 0.00000 0.00003 0.00003 2.28064 A12 1.86686 -0.00001 0.00000 -0.00006 -0.00006 1.86679 A13 1.57189 0.00000 0.00000 -0.00012 -0.00012 1.57177 A14 1.32649 0.00001 0.00000 0.00155 0.00155 1.32804 A15 0.80891 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0.00000 0.00000 -0.00030 -0.00030 -0.92894 D157 -2.78763 0.00000 0.00000 -0.00098 -0.00098 -2.78862 D158 0.78683 -0.00001 0.00000 0.00042 0.00042 0.78725 D159 -3.02063 0.00000 0.00000 -0.00024 -0.00024 -3.02087 D160 -2.92042 0.00000 0.00000 -0.00035 -0.00035 -2.92077 D161 1.50377 0.00000 0.00000 -0.00103 -0.00103 1.50275 D162 -1.20495 -0.00001 0.00000 0.00037 0.00037 -1.20458 D163 0.61999 -0.00001 0.00000 0.00109 0.00109 0.62108 D164 -2.96992 0.00000 0.00000 -0.00031 -0.00031 -2.97022 D165 -2.77351 -0.00001 0.00000 0.00062 0.00062 -2.77289 D166 -0.08023 0.00001 0.00000 -0.00078 -0.00078 -0.08101 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.004180 0.001800 NO RMS Displacement 0.000533 0.001200 YES Predicted change in Energy=-3.040683D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010143 -0.048546 -0.029393 2 6 0 0.017673 -0.076207 1.449741 3 6 0 1.354455 -0.076894 1.858436 4 6 0 2.187820 -0.049727 0.636348 5 1 0 -0.812763 -0.526499 1.973467 6 1 0 1.749619 -0.527949 2.756811 7 8 0 3.382210 -0.089348 0.505955 8 8 0 -0.907174 -0.087003 -0.805403 9 8 0 1.334925 0.065445 -0.468065 10 1 0 -1.825584 1.861282 1.519032 11 6 0 -0.806420 2.021149 1.863031 12 6 0 0.091210 2.818776 0.940062 13 6 0 -0.527065 1.989300 3.225717 14 1 0 -0.015345 2.479749 -0.094108 15 1 0 -0.289134 3.848672 0.950253 16 6 0 1.581517 2.817888 1.395701 17 6 0 0.815106 1.988465 3.636041 18 1 0 -1.307601 1.731355 3.937976 19 1 0 2.247794 2.478488 0.597779 20 1 0 1.892231 3.847358 1.617273 21 6 0 1.808711 2.019485 2.662498 22 1 0 1.063644 1.729879 4.662903 23 1 0 2.845834 1.858411 2.947149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479412 0.000000 3 C 2.317731 1.397861 0.000000 4 C 2.277168 2.317725 1.479437 0.000000 5 H 2.217444 1.080127 2.216350 3.319442 0.000000 6 H 3.319418 2.216334 1.080131 2.217449 2.679446 7 O 3.414543 3.494426 2.437448 1.202140 4.465702 8 O 1.202140 2.437444 3.494439 3.414532 2.814993 9 O 1.400170 2.330922 2.330932 1.400151 3.305153 10 H 3.068380 2.675120 3.739569 4.531943 2.633214 11 C 2.920903 2.291035 3.011841 3.841712 2.550048 12 C 3.027862 2.940427 3.290001 3.565996 3.616069 13 C 3.877776 2.777977 3.111067 4.270020 2.824713 14 H 2.529252 2.986214 3.496456 3.433039 3.734738 15 H 4.029588 3.968413 4.351580 4.629401 4.523635 16 C 3.566027 3.290032 2.940313 3.027777 4.153470 17 C 4.269986 3.111057 2.777857 3.877722 3.426245 18 H 4.543623 3.348872 3.831553 5.127472 3.033491 19 H 3.433122 3.496534 2.986183 2.529220 4.504384 20 H 4.629453 4.351597 3.968264 4.029498 5.155045 21 C 3.841598 3.011730 2.290780 2.920727 3.718726 22 H 5.127406 3.831502 3.348737 4.543557 3.980604 23 H 4.531824 3.739448 2.674867 3.068187 4.474503 6 7 8 9 10 6 H 0.000000 7 O 2.814974 0.000000 8 O 4.465686 4.485364 0.000000 9 O 3.305134 2.272455 2.272454 0.000000 10 H 4.474662 5.652646 3.168957 4.142753 0.000000 11 C 3.718882 4.882671 3.402204 3.720772 1.087469 12 C 4.153488 4.413198 3.533691 3.333239 2.219482 13 C 3.426326 5.196183 4.550324 4.562045 2.148328 14 H 4.504341 4.301595 2.808829 2.791405 2.502337 15 H 5.155093 5.402238 4.353601 4.354538 2.575638 16 C 3.616007 3.533576 4.413256 3.333222 3.540995 17 C 2.824659 4.550249 5.196175 4.562006 3.386908 18 H 3.980728 6.089996 5.095725 5.401055 2.477192 19 H 3.734737 2.808756 4.301685 2.791438 4.221619 20 H 4.523516 4.353472 5.402335 4.354548 4.216196 21 C 2.549864 3.402022 4.882587 3.720641 3.813220 22 H 3.033403 5.095640 6.089955 5.400996 4.271865 23 H 2.632989 3.168736 5.652552 4.142614 4.884841 11 12 13 14 15 11 C 0.000000 12 C 1.514536 0.000000 13 C 1.391391 2.508887 0.000000 14 H 2.160209 1.093527 3.394648 0.000000 15 H 2.107270 1.097930 2.948154 1.743444 0.000000 16 C 2.560358 1.558404 2.912325 2.209940 2.181805 17 C 2.402911 2.912343 1.403492 3.852923 3.448648 18 H 2.154196 3.482333 1.087697 4.299735 3.800894 19 H 3.337401 2.209935 3.852948 2.366540 2.904763 20 H 3.267745 2.181805 3.448546 2.904828 2.281068 21 C 2.734604 2.560363 2.402910 3.337349 3.267822 22 H 3.379536 3.998858 2.159434 4.935146 4.483643 23 H 3.813234 3.540996 3.386913 4.221569 4.216249 16 17 18 19 20 16 C 0.000000 17 C 2.508874 0.000000 18 H 3.998840 2.159434 0.000000 19 H 1.093525 3.394665 4.935176 0.000000 20 H 1.097928 2.948068 4.483532 1.743445 0.000000 21 C 1.514542 1.391402 3.379536 2.160218 2.107271 22 H 3.482321 1.087696 2.479581 4.299751 3.800807 23 H 2.219478 2.148334 4.271873 2.502336 2.575623 21 22 23 21 C 0.000000 22 H 2.154209 0.000000 23 H 1.087472 2.477203 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 1.486364 1.138602 -0.193935 2 6 0 0.414020 0.698934 -1.113408 3 6 0 0.413979 -0.698927 -1.113366 4 6 0 1.486366 -1.138566 -0.193889 5 1 0 0.126833 1.339724 -1.934131 6 1 0 0.126877 -1.339721 -1.934121 7 8 0 1.876870 -2.242667 0.077419 8 8 0 1.876886 2.242697 0.077370 9 8 0 2.036053 0.000019 0.407685 10 1 0 -1.284723 2.442428 -0.004008 11 6 0 -1.410691 1.367306 0.100078 12 6 0 -1.034642 0.779169 1.444139 13 6 0 -2.333195 0.701735 -0.701153 14 1 0 -0.079765 1.183245 1.791604 15 1 0 -1.782922 1.140464 2.161771 16 6 0 -1.034615 -0.779235 1.444088 17 6 0 -2.333130 -0.701757 -0.701211 18 1 0 -2.870627 1.239786 -1.478810 19 1 0 -0.079754 -1.183294 1.791613 20 1 0 -1.782948 -1.140604 2.161623 21 6 0 -1.410526 -1.367298 0.099948 22 1 0 -2.870511 -1.239794 -1.478913 23 1 0 -1.284511 -2.442413 -0.004177 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958726 0.8576247 0.6606012 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1596242999 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274986027. SCF Done: E(RB3LYP) = -612.679310950 A.U. after 16 cycles Convg = 0.7635D-08 -V/T = 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002180 0.000007130 0.000004315 2 6 0.000012781 -0.000022328 0.000007368 3 6 -0.000014115 -0.000028094 -0.000002478 4 6 -0.000001529 0.000007258 0.000009119 5 1 0.000004773 0.000006487 -0.000003220 6 1 -0.000002590 0.000006946 -0.000007209 7 8 0.000005474 -0.000003341 -0.000004123 8 8 -0.000003651 -0.000003184 -0.000005036 9 8 0.000004022 0.000002220 -0.000008842 10 1 0.000005427 -0.000006931 0.000001515 11 6 -0.000004414 0.000033244 0.000024665 12 6 0.000005402 -0.000006524 0.000005500 13 6 0.000002349 -0.000009455 -0.000031400 14 1 0.000002720 0.000008072 0.000002798 15 1 -0.000004043 -0.000000706 0.000003222 16 6 -0.000008434 -0.000006295 0.000001679 17 6 0.000016256 -0.000009436 -0.000029467 18 1 -0.000000753 -0.000005804 0.000001364 19 1 -0.000003658 0.000007790 0.000000382 20 1 0.000001398 -0.000000234 0.000005213 21 6 -0.000007948 0.000035800 0.000025215 22 1 -0.000000117 -0.000005651 0.000001551 23 1 -0.000007169 -0.000006964 -0.000002132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035800 RMS 0.000011426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021929 RMS 0.000002921 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.01459 0.00043 0.00078 0.00173 0.00264 Eigenvalues --- 0.00409 0.00459 0.00699 0.00811 0.00850 Eigenvalues --- 0.00911 0.01027 0.01132 0.01203 0.01392 Eigenvalues --- 0.01535 0.01545 0.01620 0.01960 0.02098 Eigenvalues --- 0.02290 0.02391 0.02913 0.03215 0.03290 Eigenvalues --- 0.03611 0.03831 0.03902 0.04063 0.04288 Eigenvalues --- 0.04559 0.05236 0.06083 0.06577 0.07481 Eigenvalues --- 0.08503 0.09571 0.09810 0.10944 0.11366 Eigenvalues --- 0.15152 0.17406 0.18928 0.19321 0.20750 Eigenvalues --- 0.22233 0.22942 0.24636 0.25102 0.25383 Eigenvalues --- 0.26825 0.27499 0.27580 0.27965 0.28946 Eigenvalues --- 0.29683 0.31234 0.33136 0.33476 0.33952 Eigenvalues --- 0.42310 0.64968 0.66054 Eigenvectors required to have negative eigenvalues: R8 R13 R7 R14 R21 1 -0.36801 -0.36583 -0.24790 -0.24589 -0.19971 R18 R9 R12 D26 D22 1 -0.19785 -0.15756 -0.15665 -0.12477 0.12413 RFO step: Lambda0=3.536554601D-08 Lambda=-3.05989552D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010184 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79568 0.00000 0.00000 0.00004 0.00004 2.79573 R2 2.27172 0.00000 0.00000 -0.00001 -0.00001 2.27171 R3 2.64594 0.00000 0.00000 -0.00002 -0.00002 2.64592 R4 4.77959 0.00000 0.00000 0.00050 0.00050 4.78009 R5 2.64158 -0.00001 0.00000 0.00007 0.00007 2.64164 R6 2.04114 -0.00001 0.00000 -0.00001 -0.00001 2.04114 R7 5.05524 0.00000 0.00000 -0.00104 -0.00104 5.05421 R8 4.32943 0.00001 0.00000 -0.00100 -0.00100 4.32843 R9 5.24961 -0.00001 0.00000 -0.00078 -0.00078 5.24884 R10 2.79573 0.00000 0.00000 -0.00006 -0.00006 2.79567 R11 2.04115 -0.00001 0.00000 -0.00003 -0.00003 2.04112 R12 5.24939 0.00000 0.00000 -0.00039 -0.00039 5.24900 R13 4.32895 0.00001 0.00000 -0.00016 -0.00016 4.32878 R14 5.05477 0.00000 0.00000 -0.00028 -0.00028 5.05449 R15 2.27171 0.00000 0.00000 -0.00001 -0.00001 2.27171 R16 2.64590 0.00000 0.00000 0.00007 0.00007 2.64597 R17 4.77953 0.00000 0.00000 0.00053 0.00053 4.78006 R18 4.81889 0.00000 0.00000 -0.00054 -0.00054 4.81835 R19 5.33793 0.00000 0.00000 -0.00046 -0.00046 5.33747 R20 5.33783 0.00000 0.00000 -0.00041 -0.00041 5.33742 R21 4.81855 0.00000 0.00000 -0.00012 -0.00012 4.81843 R22 5.30778 0.00000 0.00000 0.00077 0.00077 5.30855 R23 5.30792 0.00000 0.00000 0.00080 0.00080 5.30872 R24 5.27499 0.00000 0.00000 0.00028 0.00028 5.27527 R25 5.27505 0.00000 0.00000 0.00037 0.00037 5.27542 R26 2.05502 0.00000 0.00000 -0.00001 -0.00001 2.05501 R27 2.86206 -0.00001 0.00000 0.00000 0.00000 2.86205 R28 2.62935 -0.00002 0.00000 0.00005 0.00005 2.62940 R29 2.06647 0.00000 0.00000 -0.00002 -0.00002 2.06645 R30 2.07479 0.00000 0.00000 -0.00001 -0.00001 2.07478 R31 2.94496 -0.00001 0.00000 -0.00004 -0.00004 2.94492 R32 2.65222 0.00000 0.00000 -0.00008 -0.00008 2.65213 R33 2.05545 0.00000 0.00000 0.00000 0.00000 2.05545 R34 2.06646 0.00000 0.00000 -0.00001 -0.00001 2.06645 R35 2.07478 0.00000 0.00000 0.00000 0.00000 2.07478 R36 2.86207 -0.00001 0.00000 -0.00003 -0.00003 2.86204 R37 2.62937 -0.00002 0.00000 0.00000 0.00000 2.62937 R38 2.05545 0.00000 0.00000 0.00001 0.00001 2.05545 R39 2.05502 -0.00001 0.00000 -0.00003 -0.00003 2.05500 A1 2.27666 0.00000 0.00000 -0.00003 -0.00003 2.27662 A2 1.88593 0.00000 0.00000 0.00001 0.00001 1.88594 A3 1.61513 0.00000 0.00000 -0.00011 -0.00011 1.61502 A4 2.12040 0.00000 0.00000 0.00002 0.00002 2.12042 A5 1.87255 0.00000 0.00000 -0.00004 -0.00004 1.87251 A6 2.08135 0.00000 0.00000 -0.00008 -0.00008 2.08128 A7 1.57964 0.00000 0.00000 0.00003 0.00003 1.57967 A8 1.73292 0.00000 0.00000 0.00009 0.00009 1.73301 A9 2.24501 0.00000 0.00000 0.00019 0.00019 2.24520 A10 2.20591 0.00000 0.00000 -0.00010 -0.00010 2.20581 A11 2.28064 0.00000 0.00000 0.00020 0.00020 2.28084 A12 1.86679 0.00000 0.00000 0.00011 0.00011 1.86690 A13 1.57177 0.00000 0.00000 0.00006 0.00006 1.57183 A14 1.32804 0.00000 0.00000 0.00014 0.00014 1.32819 A15 0.80905 0.00000 0.00000 0.00016 0.00016 0.80921 A16 1.87252 0.00000 0.00000 0.00002 0.00002 1.87254 A17 2.20587 0.00000 0.00000 -0.00003 -0.00003 2.20585 A18 1.57185 0.00000 0.00000 -0.00009 -0.00009 1.57176 A19 1.86691 0.00000 0.00000 -0.00007 -0.00007 1.86684 A20 2.28080 0.00000 0.00000 -0.00005 -0.00005 2.28075 A21 2.08132 0.00000 0.00000 0.00000 0.00000 2.08132 A22 2.24506 -0.00001 0.00000 0.00011 0.00011 2.24517 A23 1.73294 0.00000 0.00000 0.00005 0.00005 1.73300 A24 1.57966 0.00000 0.00000 0.00003 0.00003 1.57969 A25 1.32805 0.00000 0.00000 0.00002 0.00002 1.32807 A26 0.80911 0.00000 0.00000 0.00005 0.00005 0.80917 A27 2.27662 0.00000 0.00000 0.00003 0.00003 2.27665 A28 1.88594 0.00000 0.00000 0.00000 0.00000 1.88594 A29 1.61512 0.00000 0.00000 -0.00006 -0.00006 1.61506 A30 2.12043 0.00000 0.00000 -0.00003 -0.00003 2.12040 A31 1.89919 0.00000 0.00000 -0.00001 -0.00001 1.89918 A32 1.83399 0.00000 0.00000 0.00001 0.00001 1.83400 A33 1.83396 0.00000 0.00000 0.00001 0.00001 1.83397 A34 0.87548 0.00000 0.00000 -0.00009 -0.00009 0.87539 A35 1.73048 0.00000 0.00000 0.00025 0.00025 1.73073 A36 1.43488 0.00000 0.00000 -0.00009 -0.00009 1.43479 A37 2.15798 0.00000 0.00000 0.00031 0.00031 2.15829 A38 2.02650 0.00000 0.00000 0.00000 0.00000 2.02650 A39 2.08817 0.00000 0.00000 -0.00001 -0.00001 2.08817 A40 2.08277 0.00000 0.00000 -0.00009 -0.00009 2.08268 A41 1.93403 0.00000 0.00000 0.00005 0.00005 1.93408 A42 1.85776 0.00000 0.00000 -0.00003 -0.00003 1.85773 A43 1.96959 0.00000 0.00000 -0.00002 -0.00002 1.96957 A44 1.83987 0.00000 0.00000 0.00000 0.00000 1.83987 A45 1.94928 0.00000 0.00000 -0.00003 -0.00003 1.94925 A46 1.90615 0.00000 0.00000 0.00003 0.00003 1.90618 A47 1.56974 0.00000 0.00000 0.00009 0.00009 1.56982 A48 1.96387 0.00000 0.00000 -0.00005 -0.00005 1.96382 A49 1.79856 0.00000 0.00000 0.00009 0.00009 1.79865 A50 1.57730 0.00000 0.00000 -0.00009 -0.00009 1.57721 A51 2.06956 0.00000 0.00000 -0.00003 -0.00003 2.06953 A52 2.09749 0.00000 0.00000 0.00001 0.00001 2.09749 A53 2.08824 0.00000 0.00000 0.00001 0.00001 2.08826 A54 1.85952 0.00000 0.00000 -0.00024 -0.00024 1.85928 A55 0.83564 0.00000 0.00000 -0.00009 -0.00009 0.83555 A56 2.15764 0.00000 0.00000 -0.00031 -0.00031 2.15734 A57 1.92592 0.00000 0.00000 -0.00015 -0.00015 1.92577 A58 1.94927 0.00000 0.00000 -0.00002 -0.00002 1.94925 A59 1.90615 0.00000 0.00000 0.00003 0.00003 1.90618 A60 1.96959 0.00000 0.00000 -0.00002 -0.00002 1.96957 A61 1.83988 0.00000 0.00000 -0.00001 -0.00001 1.83987 A62 1.93404 0.00000 0.00000 0.00004 0.00004 1.93408 A63 1.85776 0.00000 0.00000 -0.00002 -0.00002 1.85774 A64 1.56983 0.00000 0.00000 -0.00006 -0.00006 1.56977 A65 1.96384 0.00000 0.00000 0.00000 0.00000 1.96384 A66 1.79868 0.00000 0.00000 -0.00007 -0.00007 1.79861 A67 1.57727 0.00000 0.00000 -0.00002 -0.00003 1.57724 A68 2.06955 0.00000 0.00000 0.00000 0.00000 2.06955 A69 2.08825 0.00000 0.00000 0.00000 0.00000 2.08825 A70 2.09749 0.00000 0.00000 0.00000 0.00000 2.09749 A71 1.85946 0.00000 0.00000 -0.00015 -0.00015 1.85931 A72 0.83565 0.00000 0.00000 -0.00009 -0.00009 0.83555 A73 2.15758 0.00000 0.00000 -0.00018 -0.00018 2.15741 A74 1.92587 0.00000 0.00000 -0.00011 -0.00011 1.92575 A75 1.73057 0.00000 0.00000 0.00009 0.00009 1.73065 A76 2.15810 0.00000 0.00000 0.00010 0.00010 2.15820 A77 1.43482 0.00000 0.00000 -0.00005 -0.00005 1.43477 A78 2.08273 0.00000 0.00000 -0.00001 -0.00001 2.08272 A79 2.02649 0.00000 0.00000 0.00004 0.00004 2.02653 A80 2.08816 0.00000 0.00000 0.00001 0.00001 2.08817 D1 3.08888 0.00000 0.00000 -0.00021 -0.00021 3.08867 D2 0.42837 0.00000 0.00000 0.00020 0.00020 0.42857 D3 -0.86844 0.00000 0.00000 0.00001 0.00001 -0.86844 D4 -1.25474 0.00000 0.00000 -0.00007 -0.00007 -1.25481 D5 -1.37078 0.00000 0.00000 -0.00007 -0.00007 -1.37085 D6 -0.07433 0.00000 0.00000 -0.00018 -0.00018 -0.07450 D7 -2.73484 0.00000 0.00000 0.00023 0.00023 -2.73461 D8 2.25153 0.00000 0.00000 0.00004 0.00004 2.25157 D9 1.86524 0.00000 0.00000 -0.00004 -0.00004 1.86520 D10 1.74920 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0.58769 0.00000 0.00000 0.00027 0.00027 0.58796 D104 2.97014 0.00000 0.00000 0.00000 0.00000 2.97014 D105 0.08090 0.00000 0.00000 0.00007 0.00007 0.08097 D106 -0.62100 0.00000 0.00000 -0.00024 -0.00024 -0.62124 D107 2.77295 0.00000 0.00000 -0.00017 -0.00017 2.77278 D108 -0.77966 0.00000 0.00000 0.00022 0.00022 -0.77944 D109 -0.41637 0.00000 0.00000 0.00013 0.00013 -0.41624 D110 -1.32800 0.00000 0.00000 0.00031 0.00031 -1.32769 D111 -2.78271 0.00000 0.00000 0.00023 0.00023 -2.78248 D112 -2.41942 0.00000 0.00000 0.00014 0.00014 -2.41928 D113 2.95213 0.00000 0.00000 0.00032 0.00032 2.95246 D114 1.43238 0.00000 0.00000 0.00021 0.00021 1.43260 D115 1.79568 0.00000 0.00000 0.00012 0.00012 1.79580 D116 0.88405 0.00000 0.00000 0.00030 0.00030 0.88435 D117 2.19266 0.00000 0.00000 -0.00012 -0.00012 2.19254 D118 -2.06239 0.00000 0.00000 -0.00012 -0.00012 -2.06252 D119 0.00009 0.00000 0.00000 -0.00014 -0.00014 -0.00005 D120 0.00009 0.00000 0.00000 -0.00014 -0.00014 -0.00005 D121 2.02822 0.00000 0.00000 -0.00015 -0.00015 2.02807 D122 -2.19248 0.00000 0.00000 -0.00016 -0.00016 -2.19264 D123 -2.02804 0.00000 0.00000 -0.00014 -0.00014 -2.02818 D124 0.00009 0.00000 0.00000 -0.00015 -0.00015 -0.00006 D125 2.06258 0.00000 0.00000 -0.00016 -0.00016 2.06241 D126 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D127 -0.31564 0.00000 0.00000 -0.00006 -0.00006 -0.31570 D128 0.86405 0.00000 0.00000 0.00001 0.00001 0.86405 D129 -2.02653 0.00000 0.00000 0.00000 0.00000 -2.02653 D130 0.31569 0.00000 0.00000 0.00002 0.00002 0.31572 D131 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D132 1.17971 0.00000 0.00000 0.00006 0.00006 1.17977 D133 -1.71087 0.00000 0.00000 0.00006 0.00006 -1.71081 D134 -0.86405 0.00000 0.00000 0.00004 0.00004 -0.86401 D135 -1.17971 0.00000 0.00000 0.00001 0.00001 -1.17970 D136 -0.00003 0.00000 0.00000 0.00008 0.00008 0.00005 D137 -2.89061 0.00000 0.00000 0.00008 0.00008 -2.89053 D138 2.02656 0.00000 0.00000 -0.00003 -0.00003 2.02653 D139 1.71089 0.00000 0.00000 -0.00006 -0.00006 1.71083 D140 2.89058 0.00000 0.00000 0.00001 0.00001 2.89059 D141 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D142 -1.43246 0.00000 0.00000 -0.00002 -0.00002 -1.43248 D143 -1.79576 0.00000 0.00000 0.00008 0.00008 -1.79567 D144 -0.88414 0.00000 0.00000 -0.00008 -0.00008 -0.88423 D145 2.78264 0.00000 0.00000 -0.00004 -0.00004 2.78260 D146 2.41934 0.00000 0.00000 0.00007 0.00007 2.41941 D147 -2.95223 0.00000 0.00000 -0.00010 -0.00010 -2.95233 D148 0.77959 0.00000 0.00000 -0.00003 -0.00003 0.77955 D149 0.41629 0.00000 0.00000 0.00007 0.00007 0.41636 D150 1.32790 0.00000 0.00000 -0.00009 -0.00009 1.32781 D151 1.17173 0.00000 0.00000 -0.00010 -0.00010 1.17162 D152 1.27183 0.00000 0.00000 -0.00014 -0.00014 1.27169 D153 -0.58784 0.00000 0.00000 -0.00002 -0.00002 -0.58786 D154 2.98802 0.00000 0.00000 -0.00012 -0.00012 2.98790 D155 -1.02904 0.00000 0.00000 -0.00009 -0.00009 -1.02913 D156 -0.92894 0.00000 0.00000 -0.00013 -0.00013 -0.92907 D157 -2.78862 0.00000 0.00000 0.00000 0.00000 -2.78862 D158 0.78725 0.00000 0.00000 -0.00011 -0.00011 0.78714 D159 -3.02087 0.00000 0.00000 -0.00009 -0.00009 -3.02096 D160 -2.92077 0.00000 0.00000 -0.00013 -0.00013 -2.92089 D161 1.50275 0.00000 0.00000 -0.00001 -0.00001 1.50274 D162 -1.20458 0.00000 0.00000 -0.00011 -0.00011 -1.20468 D163 0.62108 0.00000 0.00000 0.00006 0.00006 0.62114 D164 -2.97022 0.00000 0.00000 0.00017 0.00017 -2.97005 D165 -2.77289 0.00000 0.00000 0.00006 0.00006 -2.77283 D166 -0.08101 0.00000 0.00000 0.00017 0.00017 -0.08084 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000522 0.001800 YES RMS Displacement 0.000102 0.001200 YES Predicted change in Energy= 2.383324D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4794 -DE/DX = 0.0 ! ! R2 R(1,8) 1.2021 -DE/DX = 0.0 ! ! R3 R(1,9) 1.4002 -DE/DX = 0.0 ! ! R4 R(1,14) 2.5293 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3979 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0801 -DE/DX = 0.0 ! ! R7 R(2,10) 2.6751 -DE/DX = 0.0 ! ! R8 R(2,11) 2.291 -DE/DX = 0.0 ! ! R9 R(2,13) 2.778 -DE/DX = 0.0 ! ! R10 R(3,4) 1.4794 -DE/DX = 0.0 ! ! R11 R(3,6) 1.0801 -DE/DX = 0.0 ! ! R12 R(3,17) 2.7779 -DE/DX = 0.0 ! ! R13 R(3,21) 2.2908 -DE/DX = 0.0 ! ! R14 R(3,23) 2.6749 -DE/DX = 0.0 ! ! R15 R(4,7) 1.2021 -DE/DX = 0.0 ! ! R16 R(4,9) 1.4002 -DE/DX = 0.0 ! ! R17 R(4,19) 2.5292 -DE/DX = 0.0 ! ! R18 R(5,11) 2.55 -DE/DX = 0.0 ! ! R19 R(5,13) 2.8247 -DE/DX = 0.0 ! ! R20 R(6,17) 2.8247 -DE/DX = 0.0 ! ! R21 R(6,21) 2.5499 -DE/DX = 0.0 ! ! R22 R(7,19) 2.8088 -DE/DX = 0.0 ! ! R23 R(8,14) 2.8088 -DE/DX = 0.0 ! ! R24 R(9,14) 2.7914 -DE/DX = 0.0 ! ! R25 R(9,19) 2.7914 -DE/DX = 0.0 ! ! R26 R(10,11) 1.0875 -DE/DX = 0.0 ! ! R27 R(11,12) 1.5145 -DE/DX = 0.0 ! ! R28 R(11,13) 1.3914 -DE/DX = 0.0 ! ! R29 R(12,14) 1.0935 -DE/DX = 0.0 ! ! R30 R(12,15) 1.0979 -DE/DX = 0.0 ! ! R31 R(12,16) 1.5584 -DE/DX = 0.0 ! ! R32 R(13,17) 1.4035 -DE/DX = 0.0 ! ! R33 R(13,18) 1.0877 -DE/DX = 0.0 ! ! R34 R(16,19) 1.0935 -DE/DX = 0.0 ! ! R35 R(16,20) 1.0979 -DE/DX = 0.0 ! ! R36 R(16,21) 1.5145 -DE/DX = 0.0 ! ! R37 R(17,21) 1.3914 -DE/DX = 0.0 ! ! R38 R(17,22) 1.0877 -DE/DX = 0.0 ! ! R39 R(21,23) 1.0875 -DE/DX = 0.0 ! ! A1 A(2,1,8) 130.4428 -DE/DX = 0.0 ! ! A2 A(2,1,9) 108.056 -DE/DX = 0.0 ! ! A3 A(2,1,14) 92.5404 -DE/DX = 0.0 ! ! A4 A(8,1,9) 121.4898 -DE/DX = 0.0 ! ! A5 A(1,2,3) 107.2891 -DE/DX = 0.0 ! ! A6 A(1,2,5) 119.2528 -DE/DX = 0.0 ! ! A7 A(1,2,10) 90.5069 -DE/DX = 0.0 ! ! A8 A(1,2,11) 99.2889 -DE/DX = 0.0 ! ! A9 A(1,2,13) 128.6297 -DE/DX = 0.0 ! ! A10 A(3,2,5) 126.3894 -DE/DX = 0.0 ! ! A11 A(3,2,10) 130.6709 -DE/DX = 0.0 ! ! A12 A(3,2,11) 106.9594 -DE/DX = 0.0 ! ! A13 A(3,2,13) 90.0558 -DE/DX = 0.0 ! ! A14 A(5,2,10) 76.0912 -DE/DX = 0.0 ! ! A15 A(10,2,13) 46.3553 -DE/DX = 0.0 ! ! A16 A(2,3,4) 107.2873 -DE/DX = 0.0 ! ! A17 A(2,3,6) 126.3873 -DE/DX = 0.0 ! ! A18 A(2,3,17) 90.0603 -DE/DX = 0.0 ! ! A19 A(2,3,21) 106.9661 -DE/DX = 0.0 ! ! A20 A(2,3,23) 130.68 -DE/DX = 0.0 ! ! A21 A(4,3,6) 119.2509 -DE/DX = 0.0 ! ! A22 A(4,3,17) 128.6324 -DE/DX = 0.0 ! ! A23 A(4,3,21) 99.2903 -DE/DX = 0.0 ! ! A24 A(4,3,23) 90.5076 -DE/DX = 0.0 ! ! A25 A(6,3,23) 76.0915 -DE/DX = 0.0 ! ! A26 A(17,3,23) 46.3586 -DE/DX = 0.0 ! ! A27 A(3,4,7) 130.4408 -DE/DX = 0.0 ! ! A28 A(3,4,9) 108.0563 -DE/DX = 0.0 ! ! A29 A(3,4,19) 92.5396 -DE/DX = 0.0 ! ! A30 A(7,4,9) 121.4915 -DE/DX = 0.0 ! ! A31 A(1,9,4) 108.8158 -DE/DX = 0.0 ! ! A32 A(1,9,19) 105.08 -DE/DX = 0.0 ! ! A33 A(4,9,14) 105.0779 -DE/DX = 0.0 ! ! A34 A(14,9,19) 50.1615 -DE/DX = 0.0 ! ! A35 A(2,11,12) 99.1491 -DE/DX = 0.0 ! ! A36 A(5,11,10) 82.2124 -DE/DX = 0.0 ! ! A37 A(5,11,12) 123.6431 -DE/DX = 0.0 ! ! A38 A(10,11,12) 116.1102 -DE/DX = 0.0 ! ! A39 A(10,11,13) 119.6435 -DE/DX = 0.0 ! ! A40 A(12,11,13) 119.3337 -DE/DX = 0.0 ! ! A41 A(11,12,14) 110.8118 -DE/DX = 0.0 ! ! A42 A(11,12,15) 106.4419 -DE/DX = 0.0 ! ! A43 A(11,12,16) 112.849 -DE/DX = 0.0 ! ! A44 A(14,12,15) 105.4169 -DE/DX = 0.0 ! ! A45 A(14,12,16) 111.6855 -DE/DX = 0.0 ! ! A46 A(15,12,16) 109.2143 -DE/DX = 0.0 ! ! A47 A(2,13,17) 89.9393 -DE/DX = 0.0 ! ! A48 A(2,13,18) 112.5213 -DE/DX = 0.0 ! ! A49 A(5,13,17) 103.05 -DE/DX = 0.0 ! ! A50 A(5,13,18) 90.3728 -DE/DX = 0.0 ! ! A51 A(11,13,17) 118.5772 -DE/DX = 0.0 ! ! A52 A(11,13,18) 120.1772 -DE/DX = 0.0 ! ! A53 A(17,13,18) 119.6476 -DE/DX = 0.0 ! ! A54 A(1,14,12) 106.5429 -DE/DX = 0.0 ! ! A55 A(8,14,9) 47.8786 -DE/DX = 0.0 ! ! A56 A(8,14,12) 123.6239 -DE/DX = 0.0 ! ! A57 A(9,14,12) 110.3472 -DE/DX = 0.0 ! ! A58 A(12,16,19) 111.6852 -DE/DX = 0.0 ! ! A59 A(12,16,20) 109.2144 -DE/DX = 0.0 ! ! A60 A(12,16,21) 112.8489 -DE/DX = 0.0 ! ! A61 A(19,16,20) 105.4172 -DE/DX = 0.0 ! ! A62 A(19,16,21) 110.8122 -DE/DX = 0.0 ! ! A63 A(20,16,21) 106.4416 -DE/DX = 0.0 ! ! A64 A(3,17,13) 89.9446 -DE/DX = 0.0 ! ! A65 A(3,17,22) 112.5199 -DE/DX = 0.0 ! ! A66 A(6,17,13) 103.0566 -DE/DX = 0.0 ! ! A67 A(6,17,22) 90.3707 -DE/DX = 0.0 ! ! A68 A(13,17,21) 118.5764 -DE/DX = 0.0 ! ! A69 A(13,17,22) 119.6476 -DE/DX = 0.0 ! ! A70 A(21,17,22) 120.1775 -DE/DX = 0.0 ! ! A71 A(4,19,16) 106.5394 -DE/DX = 0.0 ! ! A72 A(7,19,9) 47.879 -DE/DX = 0.0 ! ! A73 A(7,19,16) 123.6205 -DE/DX = 0.0 ! ! A74 A(9,19,16) 110.344 -DE/DX = 0.0 ! ! A75 A(3,21,16) 99.1542 -DE/DX = 0.0 ! ! A76 A(6,21,16) 123.6499 -DE/DX = 0.0 ! ! A77 A(6,21,23) 82.2092 -DE/DX = 0.0 ! ! A78 A(16,21,17) 119.3316 -DE/DX = 0.0 ! ! A79 A(16,21,23) 116.1091 -DE/DX = 0.0 ! ! A80 A(17,21,23) 119.6429 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 176.98 -DE/DX = 0.0 ! ! D2 D(8,1,2,5) 24.5438 -DE/DX = 0.0 ! ! D3 D(8,1,2,10) -49.7582 -DE/DX = 0.0 ! ! D4 D(8,1,2,11) -71.8913 -DE/DX = 0.0 ! ! D5 D(8,1,2,13) -78.5399 -DE/DX = 0.0 ! ! D6 D(9,1,2,3) -4.2585 -DE/DX = 0.0 ! ! D7 D(9,1,2,5) -156.6948 -DE/DX = 0.0 ! ! D8 D(9,1,2,10) 129.0033 -DE/DX = 0.0 ! ! D9 D(9,1,2,11) 106.8702 -DE/DX = 0.0 ! ! D10 D(9,1,2,13) 100.2216 -DE/DX = 0.0 ! ! D11 D(14,1,2,3) -90.2665 -DE/DX = 0.0 ! ! D12 D(14,1,2,5) 117.2973 -DE/DX = 0.0 ! ! D13 D(14,1,2,10) 42.9953 -DE/DX = 0.0 ! ! D14 D(14,1,2,11) 20.8623 -DE/DX = 0.0 ! ! D15 D(14,1,2,13) 14.2137 -DE/DX = 0.0 ! ! D16 D(2,1,9,4) 7.0001 -DE/DX = 0.0 ! ! D17 D(2,1,9,19) -60.7977 -DE/DX = 0.0 ! ! D18 D(8,1,9,4) -174.1053 -DE/DX = 0.0 ! ! D19 D(8,1,9,19) 118.0969 -DE/DX = 0.0 ! ! D20 D(2,1,14,12) 5.7405 -DE/DX = 0.0 ! ! D21 D(1,2,3,4) -0.0026 -DE/DX = 0.0 ! ! D22 D(1,2,3,6) -149.8903 -DE/DX = 0.0 ! ! D23 D(1,2,3,17) 130.8555 -DE/DX = 0.0 ! ! D24 D(1,2,3,21) 105.7639 -DE/DX = 0.0 ! ! D25 D(1,2,3,23) 106.2422 -DE/DX = 0.0 ! ! D26 D(5,2,3,4) 149.897 -DE/DX = 0.0 ! ! D27 D(5,2,3,6) 0.0092 -DE/DX = 0.0 ! ! D28 D(5,2,3,17) -79.245 -DE/DX = 0.0 ! ! D29 D(5,2,3,21) -104.3366 -DE/DX = 0.0 ! ! D30 D(5,2,3,23) -103.8583 -DE/DX = 0.0 ! ! D31 D(10,2,3,4) -106.2427 -DE/DX = 0.0 ! ! D32 D(10,2,3,6) 103.8695 -DE/DX = 0.0 ! ! D33 D(10,2,3,17) 24.6153 -DE/DX = 0.0 ! ! D34 D(10,2,3,21) -0.4763 -DE/DX = 0.0 ! ! D35 D(10,2,3,23) 0.002 -DE/DX = 0.0 ! ! D36 D(11,2,3,4) -105.7654 -DE/DX = 0.0 ! ! D37 D(11,2,3,6) 104.3469 -DE/DX = 0.0 ! ! D38 D(11,2,3,17) 25.0926 -DE/DX = 0.0 ! ! D39 D(11,2,3,21) 0.0011 -DE/DX = 0.0 ! ! D40 D(11,2,3,23) 0.4794 -DE/DX = 0.0 ! ! D41 D(13,2,3,4) -130.8563 -DE/DX = 0.0 ! ! D42 D(13,2,3,6) 79.2559 -DE/DX = 0.0 ! ! D43 D(13,2,3,17) 0.0017 -DE/DX = 0.0 ! ! D44 D(13,2,3,21) -25.0898 -DE/DX = 0.0 ! ! D45 D(13,2,3,23) -24.6115 -DE/DX = 0.0 ! ! D46 D(1,2,11,12) -48.7995 -DE/DX = 0.0 ! ! D47 D(3,2,11,12) 62.5903 -DE/DX = 0.0 ! ! D48 D(1,2,13,17) -112.4122 -DE/DX = 0.0 ! ! D49 D(1,2,13,18) 125.2396 -DE/DX = 0.0 ! ! D50 D(3,2,13,17) -0.0034 -DE/DX = 0.0 ! ! D51 D(3,2,13,18) -122.3516 -DE/DX = 0.0 ! ! D52 D(10,2,13,17) -154.1199 -DE/DX = 0.0 ! ! D53 D(10,2,13,18) 83.5319 -DE/DX = 0.0 ! ! D54 D(2,3,4,7) -176.9765 -DE/DX = 0.0 ! ! D55 D(2,3,4,9) 4.2629 -DE/DX = 0.0 ! ! D56 D(2,3,4,19) 90.2739 -DE/DX = 0.0 ! ! D57 D(6,3,4,7) -24.5511 -DE/DX = 0.0 ! ! D58 D(6,3,4,9) 156.6883 -DE/DX = 0.0 ! ! D59 D(6,3,4,19) -117.3007 -DE/DX = 0.0 ! ! D60 D(17,3,4,7) 78.5374 -DE/DX = 0.0 ! ! D61 D(17,3,4,9) -100.2232 -DE/DX = 0.0 ! ! D62 D(17,3,4,19) -14.2123 -DE/DX = 0.0 ! ! D63 D(21,3,4,7) 71.8875 -DE/DX = 0.0 ! ! D64 D(21,3,4,9) -106.8732 -DE/DX = 0.0 ! ! D65 D(21,3,4,19) -20.8622 -DE/DX = 0.0 ! ! D66 D(23,3,4,7) 49.7519 -DE/DX = 0.0 ! ! D67 D(23,3,4,9) -129.0087 -DE/DX = 0.0 ! ! D68 D(23,3,4,19) -42.9977 -DE/DX = 0.0 ! ! D69 D(2,3,17,13) -0.0034 -DE/DX = 0.0 ! ! D70 D(2,3,17,22) 122.3471 -DE/DX = 0.0 ! ! D71 D(4,3,17,13) 112.4078 -DE/DX = 0.0 ! ! D72 D(4,3,17,22) -125.2417 -DE/DX = 0.0 ! ! D73 D(23,3,17,13) 154.1187 -DE/DX = 0.0 ! ! D74 D(23,3,17,22) -83.5308 -DE/DX = 0.0 ! ! D75 D(2,3,21,16) -62.592 -DE/DX = 0.0 ! ! D76 D(4,3,21,16) 48.7985 -DE/DX = 0.0 ! ! D77 D(3,4,9,1) -7.0017 -DE/DX = 0.0 ! ! D78 D(3,4,9,14) 60.7982 -DE/DX = 0.0 ! ! D79 D(7,4,9,1) 174.1045 -DE/DX = 0.0 ! ! D80 D(7,4,9,14) -118.0956 -DE/DX = 0.0 ! ! D81 D(3,4,19,16) -5.7412 -DE/DX = 0.0 ! ! D82 D(2,5,11,13) -109.6602 -DE/DX = 0.0 ! ! D83 D(3,6,17,21) -60.4682 -DE/DX = 0.0 ! ! D84 D(4,9,14,8) -133.4413 -DE/DX = 0.0 ! ! D85 D(4,9,14,12) -15.9961 -DE/DX = 0.0 ! ! D86 D(19,9,14,8) -169.9505 -DE/DX = 0.0 ! ! D87 D(19,9,14,12) -52.5053 -DE/DX = 0.0 ! ! D88 D(1,9,19,7) 133.4401 -DE/DX = 0.0 ! ! D89 D(1,9,19,16) 15.9969 -DE/DX = 0.0 ! ! D90 D(14,9,19,7) 169.9505 -DE/DX = 0.0 ! ! D91 D(14,9,19,16) 52.5073 -DE/DX = 0.0 ! ! D92 D(2,11,12,14) 58.9594 -DE/DX = 0.0 ! ! D93 D(2,11,12,15) 173.0823 -DE/DX = 0.0 ! ! D94 D(2,11,12,16) -67.1356 -DE/DX = 0.0 ! ! D95 D(5,11,12,14) 53.2262 -DE/DX = 0.0 ! ! D96 D(5,11,12,15) 167.3491 -DE/DX = 0.0 ! ! D97 D(5,11,12,16) -72.8689 -DE/DX = 0.0 ! ! D98 D(10,11,12,14) -45.1054 -DE/DX = 0.0 ! ! D99 D(10,11,12,15) 69.0175 -DE/DX = 0.0 ! ! D100 D(10,11,12,16) -171.2005 -DE/DX = 0.0 ! ! D101 D(13,11,12,14) 159.7674 -DE/DX = 0.0 ! ! D102 D(13,11,12,15) -86.1097 -DE/DX = 0.0 ! ! D103 D(13,11,12,16) 33.6723 -DE/DX = 0.0 ! ! D104 D(10,11,13,17) 170.1766 -DE/DX = 0.0 ! ! D105 D(10,11,13,18) 4.6353 -DE/DX = 0.0 ! ! D106 D(12,11,13,17) -35.5805 -DE/DX = 0.0 ! ! D107 D(12,11,13,18) 158.8782 -DE/DX = 0.0 ! ! D108 D(11,12,14,1) -44.6713 -DE/DX = 0.0 ! ! D109 D(11,12,14,8) -23.856 -DE/DX = 0.0 ! ! D110 D(11,12,14,9) -76.0888 -DE/DX = 0.0 ! ! D111 D(15,12,14,1) -159.4378 -DE/DX = 0.0 ! ! D112 D(15,12,14,8) -138.6225 -DE/DX = 0.0 ! ! D113 D(15,12,14,9) 169.1448 -DE/DX = 0.0 ! ! D114 D(16,12,14,1) 82.0695 -DE/DX = 0.0 ! ! D115 D(16,12,14,8) 102.8848 -DE/DX = 0.0 ! ! D116 D(16,12,14,9) 50.6521 -DE/DX = 0.0 ! ! D117 D(11,12,16,19) 125.6303 -DE/DX = 0.0 ! ! D118 D(11,12,16,20) -118.1664 -DE/DX = 0.0 ! ! D119 D(11,12,16,21) 0.0051 -DE/DX = 0.0 ! ! D120 D(14,12,16,19) 0.0052 -DE/DX = 0.0 ! ! D121 D(14,12,16,20) 116.2086 -DE/DX = 0.0 ! ! D122 D(14,12,16,21) -125.62 -DE/DX = 0.0 ! ! D123 D(15,12,16,19) -116.1979 -DE/DX = 0.0 ! ! D124 D(15,12,16,20) 0.0054 -DE/DX = 0.0 ! ! D125 D(15,12,16,21) 118.1769 -DE/DX = 0.0 ! ! D126 D(2,13,17,3) 0.0017 -DE/DX = 0.0 ! ! D127 D(2,13,17,6) -18.0847 -DE/DX = 0.0 ! ! D128 D(2,13,17,21) 49.5062 -DE/DX = 0.0 ! ! D129 D(2,13,17,22) -116.1116 -DE/DX = 0.0 ! ! D130 D(5,13,17,3) 18.0879 -DE/DX = 0.0 ! ! D131 D(5,13,17,6) 0.0015 -DE/DX = 0.0 ! ! D132 D(5,13,17,21) 67.5924 -DE/DX = 0.0 ! ! D133 D(5,13,17,22) -98.0255 -DE/DX = 0.0 ! ! D134 D(11,13,17,3) -49.5062 -DE/DX = 0.0 ! ! D135 D(11,13,17,6) -67.5926 -DE/DX = 0.0 ! ! D136 D(11,13,17,21) -0.0017 -DE/DX = 0.0 ! ! D137 D(11,13,17,22) -165.6196 -DE/DX = 0.0 ! ! D138 D(18,13,17,3) 116.1134 -DE/DX = 0.0 ! ! D139 D(18,13,17,6) 98.027 -DE/DX = 0.0 ! ! D140 D(18,13,17,21) 165.6179 -DE/DX = 0.0 ! ! D141 D(18,13,17,22) 0.0 -DE/DX = 0.0 ! ! D142 D(12,16,19,4) -82.0738 -DE/DX = 0.0 ! ! D143 D(12,16,19,7) -102.8893 -DE/DX = 0.0 ! ! D144 D(12,16,19,9) -50.6578 -DE/DX = 0.0 ! ! D145 D(20,16,19,4) 159.4334 -DE/DX = 0.0 ! ! D146 D(20,16,19,7) 138.6178 -DE/DX = 0.0 ! ! D147 D(20,16,19,9) -169.1506 -DE/DX = 0.0 ! ! D148 D(21,16,19,4) 44.667 -DE/DX = 0.0 ! ! D149 D(21,16,19,7) 23.8514 -DE/DX = 0.0 ! ! D150 D(21,16,19,9) 76.083 -DE/DX = 0.0 ! ! D151 D(12,16,21,3) 67.135 -DE/DX = 0.0 ! ! D152 D(12,16,21,6) 72.8704 -DE/DX = 0.0 ! ! D153 D(12,16,21,17) -33.681 -DE/DX = 0.0 ! ! D154 D(12,16,21,23) 171.2009 -DE/DX = 0.0 ! ! D155 D(19,16,21,3) -58.9598 -DE/DX = 0.0 ! ! D156 D(19,16,21,6) -53.2245 -DE/DX = 0.0 ! ! D157 D(19,16,21,17) -159.7759 -DE/DX = 0.0 ! ! D158 D(19,16,21,23) 45.1061 -DE/DX = 0.0 ! ! D159 D(20,16,21,3) -173.083 -DE/DX = 0.0 ! ! D160 D(20,16,21,6) -167.3477 -DE/DX = 0.0 ! ! D161 D(20,16,21,17) 86.101 -DE/DX = 0.0 ! ! D162 D(20,16,21,23) -69.0171 -DE/DX = 0.0 ! ! D163 D(13,17,21,16) 35.5855 -DE/DX = 0.0 ! ! D164 D(13,17,21,23) -170.1812 -DE/DX = 0.0 ! ! D165 D(22,17,21,16) -158.8751 -DE/DX = 0.0 ! ! D166 D(22,17,21,23) -4.6418 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010143 -0.048546 -0.029393 2 6 0 0.017673 -0.076207 1.449741 3 6 0 1.354455 -0.076894 1.858436 4 6 0 2.187820 -0.049727 0.636348 5 1 0 -0.812763 -0.526499 1.973467 6 1 0 1.749619 -0.527949 2.756811 7 8 0 3.382210 -0.089348 0.505955 8 8 0 -0.907174 -0.087003 -0.805403 9 8 0 1.334925 0.065445 -0.468065 10 1 0 -1.825584 1.861282 1.519032 11 6 0 -0.806420 2.021149 1.863031 12 6 0 0.091210 2.818776 0.940062 13 6 0 -0.527065 1.989300 3.225717 14 1 0 -0.015345 2.479749 -0.094108 15 1 0 -0.289134 3.848672 0.950253 16 6 0 1.581517 2.817888 1.395701 17 6 0 0.815106 1.988465 3.636041 18 1 0 -1.307601 1.731355 3.937976 19 1 0 2.247794 2.478488 0.597779 20 1 0 1.892231 3.847358 1.617273 21 6 0 1.808711 2.019485 2.662498 22 1 0 1.063644 1.729879 4.662903 23 1 0 2.845834 1.858411 2.947149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479412 0.000000 3 C 2.317731 1.397861 0.000000 4 C 2.277168 2.317725 1.479437 0.000000 5 H 2.217444 1.080127 2.216350 3.319442 0.000000 6 H 3.319418 2.216334 1.080131 2.217449 2.679446 7 O 3.414543 3.494426 2.437448 1.202140 4.465702 8 O 1.202140 2.437444 3.494439 3.414532 2.814993 9 O 1.400170 2.330922 2.330932 1.400151 3.305153 10 H 3.068380 2.675120 3.739569 4.531943 2.633214 11 C 2.920903 2.291035 3.011841 3.841712 2.550048 12 C 3.027862 2.940427 3.290001 3.565996 3.616069 13 C 3.877776 2.777977 3.111067 4.270020 2.824713 14 H 2.529252 2.986214 3.496456 3.433039 3.734738 15 H 4.029588 3.968413 4.351580 4.629401 4.523635 16 C 3.566027 3.290032 2.940313 3.027777 4.153470 17 C 4.269986 3.111057 2.777857 3.877722 3.426245 18 H 4.543623 3.348872 3.831553 5.127472 3.033491 19 H 3.433122 3.496534 2.986183 2.529220 4.504384 20 H 4.629453 4.351597 3.968264 4.029498 5.155045 21 C 3.841598 3.011730 2.290780 2.920727 3.718726 22 H 5.127406 3.831502 3.348737 4.543557 3.980604 23 H 4.531824 3.739448 2.674867 3.068187 4.474503 6 7 8 9 10 6 H 0.000000 7 O 2.814974 0.000000 8 O 4.465686 4.485364 0.000000 9 O 3.305134 2.272455 2.272454 0.000000 10 H 4.474662 5.652646 3.168957 4.142753 0.000000 11 C 3.718882 4.882671 3.402204 3.720772 1.087469 12 C 4.153488 4.413198 3.533691 3.333239 2.219482 13 C 3.426326 5.196183 4.550324 4.562045 2.148328 14 H 4.504341 4.301595 2.808829 2.791405 2.502337 15 H 5.155093 5.402238 4.353601 4.354538 2.575638 16 C 3.616007 3.533576 4.413256 3.333222 3.540995 17 C 2.824659 4.550249 5.196175 4.562006 3.386908 18 H 3.980728 6.089996 5.095725 5.401055 2.477192 19 H 3.734737 2.808756 4.301685 2.791438 4.221619 20 H 4.523516 4.353472 5.402335 4.354548 4.216196 21 C 2.549864 3.402022 4.882587 3.720641 3.813220 22 H 3.033403 5.095640 6.089955 5.400996 4.271865 23 H 2.632989 3.168736 5.652552 4.142614 4.884841 11 12 13 14 15 11 C 0.000000 12 C 1.514536 0.000000 13 C 1.391391 2.508887 0.000000 14 H 2.160209 1.093527 3.394648 0.000000 15 H 2.107270 1.097930 2.948154 1.743444 0.000000 16 C 2.560358 1.558404 2.912325 2.209940 2.181805 17 C 2.402911 2.912343 1.403492 3.852923 3.448648 18 H 2.154196 3.482333 1.087697 4.299735 3.800894 19 H 3.337401 2.209935 3.852948 2.366540 2.904763 20 H 3.267745 2.181805 3.448546 2.904828 2.281068 21 C 2.734604 2.560363 2.402910 3.337349 3.267822 22 H 3.379536 3.998858 2.159434 4.935146 4.483643 23 H 3.813234 3.540996 3.386913 4.221569 4.216249 16 17 18 19 20 16 C 0.000000 17 C 2.508874 0.000000 18 H 3.998840 2.159434 0.000000 19 H 1.093525 3.394665 4.935176 0.000000 20 H 1.097928 2.948068 4.483532 1.743445 0.000000 21 C 1.514542 1.391402 3.379536 2.160218 2.107271 22 H 3.482321 1.087696 2.479581 4.299751 3.800807 23 H 2.219478 2.148334 4.271873 2.502336 2.575623 21 22 23 21 C 0.000000 22 H 2.154209 0.000000 23 H 1.087472 2.477203 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 1.486364 1.138602 -0.193935 2 6 0 0.414020 0.698934 -1.113408 3 6 0 0.413979 -0.698927 -1.113366 4 6 0 1.486366 -1.138566 -0.193889 5 1 0 0.126833 1.339724 -1.934131 6 1 0 0.126877 -1.339721 -1.934121 7 8 0 1.876870 -2.242667 0.077419 8 8 0 1.876886 2.242697 0.077370 9 8 0 2.036053 0.000019 0.407685 10 1 0 -1.284723 2.442428 -0.004008 11 6 0 -1.410691 1.367306 0.100078 12 6 0 -1.034642 0.779169 1.444139 13 6 0 -2.333195 0.701735 -0.701153 14 1 0 -0.079765 1.183245 1.791604 15 1 0 -1.782922 1.140464 2.161771 16 6 0 -1.034615 -0.779235 1.444088 17 6 0 -2.333130 -0.701757 -0.701211 18 1 0 -2.870627 1.239786 -1.478810 19 1 0 -0.079754 -1.183294 1.791613 20 1 0 -1.782948 -1.140604 2.161623 21 6 0 -1.410526 -1.367298 0.099948 22 1 0 -2.870511 -1.239794 -1.478913 23 1 0 -1.284511 -2.442413 -0.004177 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958726 0.8576247 0.6606012 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20308 -19.15156 -19.15155 -10.32739 -10.32737 Alpha occ. eigenvalues -- -10.23044 -10.23042 -10.22481 -10.22427 -10.21123 Alpha occ. eigenvalues -- -10.21071 -10.20925 -10.20907 -1.12481 -1.06178 Alpha occ. eigenvalues -- -1.02263 -0.87011 -0.81606 -0.76800 -0.76792 Alpha occ. eigenvalues -- -0.68535 -0.63850 -0.62133 -0.61583 -0.57097 Alpha occ. eigenvalues -- -0.53390 -0.50647 -0.50298 -0.48947 -0.46038 Alpha occ. eigenvalues -- -0.45478 -0.44230 -0.43984 -0.43600 -0.42797 Alpha occ. eigenvalues -- -0.41805 -0.40829 -0.39233 -0.37151 -0.36849 Alpha occ. eigenvalues -- -0.35456 -0.34490 -0.31898 -0.29989 -0.27460 Alpha occ. eigenvalues -- -0.26314 -0.24214 Alpha virt. eigenvalues -- -0.07842 -0.05188 0.03439 0.04517 0.07075 Alpha virt. eigenvalues -- 0.09411 0.09948 0.11365 0.12201 0.12367 Alpha virt. eigenvalues -- 0.14891 0.15048 0.17165 0.17419 0.18642 Alpha virt. eigenvalues -- 0.19720 0.21329 0.21438 0.22503 0.24409 Alpha virt. eigenvalues -- 0.27108 0.27933 0.32356 0.32748 0.39012 Alpha virt. eigenvalues -- 0.40198 0.42383 0.44887 0.45763 0.46692 Alpha virt. eigenvalues -- 0.49410 0.51154 0.52321 0.53600 0.54193 Alpha virt. eigenvalues -- 0.56006 0.57677 0.58961 0.60038 0.60799 Alpha virt. eigenvalues -- 0.61604 0.63703 0.64179 0.64838 0.67737 Alpha virt. eigenvalues -- 0.69909 0.69966 0.73250 0.76276 0.76492 Alpha virt. eigenvalues -- 0.77486 0.79631 0.80062 0.80879 0.82088 Alpha virt. eigenvalues -- 0.82586 0.83832 0.84026 0.85385 0.86171 Alpha virt. eigenvalues -- 0.86524 0.88674 0.89332 0.91081 0.93355 Alpha virt. eigenvalues -- 0.94483 0.97564 0.98516 0.99968 1.00647 Alpha virt. eigenvalues -- 1.03242 1.07040 1.07688 1.10064 1.10345 Alpha virt. eigenvalues -- 1.13318 1.16471 1.17524 1.21525 1.22879 Alpha virt. eigenvalues -- 1.24036 1.27607 1.33208 1.35503 1.38807 Alpha virt. eigenvalues -- 1.38846 1.39704 1.43768 1.47161 1.47353 Alpha virt. eigenvalues -- 1.48135 1.50623 1.51616 1.60109 1.62362 Alpha virt. eigenvalues -- 1.68563 1.70754 1.71614 1.73484 1.76210 Alpha virt. eigenvalues -- 1.77182 1.78512 1.80424 1.80956 1.83290 Alpha virt. eigenvalues -- 1.84634 1.85162 1.85174 1.87083 1.89811 Alpha virt. eigenvalues -- 1.94854 1.95139 1.95988 1.98225 1.98758 Alpha virt. eigenvalues -- 2.04132 2.04617 2.06698 2.09127 2.09841 Alpha virt. eigenvalues -- 2.14600 2.15962 2.22482 2.22929 2.25726 Alpha virt. eigenvalues -- 2.25850 2.28494 2.29263 2.30825 2.36277 Alpha virt. eigenvalues -- 2.36520 2.40348 2.42319 2.44863 2.50044 Alpha virt. eigenvalues -- 2.52771 2.55802 2.58306 2.62665 2.64354 Alpha virt. eigenvalues -- 2.65717 2.65992 2.67470 2.69512 2.70048 Alpha virt. eigenvalues -- 2.72314 2.81563 2.82335 2.90363 2.91252 Alpha virt. eigenvalues -- 2.99703 3.02485 3.09373 3.14512 3.23548 Alpha virt. eigenvalues -- 4.04692 4.11117 4.12092 4.20148 4.28981 Alpha virt. eigenvalues -- 4.29803 4.37608 4.39938 4.48852 4.55239 Alpha virt. eigenvalues -- 4.58699 4.73808 4.97426 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.324116 0.327367 -0.029118 -0.024548 -0.029702 0.004090 2 C 0.327367 5.385330 0.356934 -0.029118 0.365867 -0.031300 3 C -0.029118 0.356934 5.385376 0.327334 -0.031300 0.365868 4 C -0.024548 -0.029118 0.327334 4.324135 0.004090 -0.029701 5 H -0.029702 0.365867 -0.031300 0.004090 0.528265 -0.002774 6 H 0.004090 -0.031300 0.365868 -0.029701 -0.002774 0.528269 7 O -0.000008 0.003832 -0.074052 0.590902 -0.000034 0.000190 8 O 0.590912 -0.074050 0.003832 -0.000008 0.000190 -0.000034 9 O 0.209099 -0.098227 -0.098228 0.209114 0.002656 0.002656 10 H -0.000329 -0.011785 0.001321 -0.000007 -0.000682 -0.000033 11 C -0.001984 0.098940 -0.016536 -0.000145 -0.010189 0.000914 12 C -0.004077 -0.004636 -0.009478 0.000599 0.000906 0.000096 13 C 0.000627 -0.010238 -0.028541 0.000411 -0.004730 -0.000017 14 H 0.007968 -0.008225 0.000913 -0.000193 0.000148 -0.000021 15 H 0.000185 0.001863 0.000118 -0.000058 -0.000035 0.000005 16 C 0.000600 -0.009481 -0.004643 -0.004078 0.000096 0.000907 17 C 0.000411 -0.028544 -0.010251 0.000628 -0.000017 -0.004735 18 H -0.000021 0.000789 -0.000162 0.000006 0.000775 -0.000002 19 H -0.000192 0.000913 -0.008224 0.007970 -0.000021 0.000148 20 H -0.000058 0.000118 0.001864 0.000185 0.000005 -0.000035 21 C -0.000145 -0.016542 0.098965 -0.001988 0.000914 -0.010199 22 H 0.000006 -0.000162 0.000789 -0.000021 -0.000003 0.000775 23 H -0.000007 0.001322 -0.011793 -0.000329 -0.000033 -0.000683 7 8 9 10 11 12 1 C -0.000008 0.590912 0.209099 -0.000329 -0.001984 -0.004077 2 C 0.003832 -0.074050 -0.098227 -0.011785 0.098940 -0.004636 3 C -0.074052 0.003832 -0.098228 0.001321 -0.016536 -0.009478 4 C 0.590902 -0.000008 0.209114 -0.000007 -0.000145 0.000599 5 H -0.000034 0.000190 0.002656 -0.000682 -0.010189 0.000906 6 H 0.000190 -0.000034 0.002656 -0.000033 0.000914 0.000096 7 O 7.998536 -0.000030 -0.063851 0.000000 0.000013 0.000024 8 O -0.000030 7.998532 -0.063853 0.002157 -0.000622 -0.003714 9 O -0.063851 -0.063853 8.376151 0.000042 -0.001344 0.001218 10 H 0.000000 0.002157 0.000042 0.562654 0.364982 -0.045518 11 C 0.000013 -0.000622 -0.001344 0.364982 4.979758 0.381300 12 C 0.000024 -0.003714 0.001218 -0.045518 0.381300 5.081314 13 C 0.000003 0.000156 -0.000002 -0.039221 0.538931 -0.031817 14 H -0.000013 0.004256 -0.000005 -0.000898 -0.031115 0.360071 15 H -0.000001 -0.000021 0.000040 -0.000809 -0.038408 0.376817 16 C -0.003716 0.000024 0.001219 0.004806 -0.033530 0.321498 17 C 0.000156 0.000003 -0.000002 0.006559 -0.039098 -0.029368 18 H 0.000000 -0.000001 0.000000 -0.006821 -0.048885 0.005151 19 H 0.004256 -0.000013 -0.000006 -0.000129 0.001458 -0.026267 20 H -0.000021 -0.000001 0.000040 -0.000103 0.001986 -0.032830 21 C -0.000621 0.000013 -0.001345 0.000205 -0.022524 -0.033529 22 H -0.000001 0.000000 0.000000 -0.000125 0.005577 -0.000144 23 H 0.002159 0.000000 0.000042 -0.000003 0.000205 0.004806 13 14 15 16 17 18 1 C 0.000627 0.007968 0.000185 0.000600 0.000411 -0.000021 2 C -0.010238 -0.008225 0.001863 -0.009481 -0.028544 0.000789 3 C -0.028541 0.000913 0.000118 -0.004643 -0.010251 -0.000162 4 C 0.000411 -0.000193 -0.000058 -0.004078 0.000628 0.000006 5 H -0.004730 0.000148 -0.000035 0.000096 -0.000017 0.000775 6 H -0.000017 -0.000021 0.000005 0.000907 -0.004735 -0.000002 7 O 0.000003 -0.000013 -0.000001 -0.003716 0.000156 0.000000 8 O 0.000156 0.004256 -0.000021 0.000024 0.000003 -0.000001 9 O -0.000002 -0.000005 0.000040 0.001219 -0.000002 0.000000 10 H -0.039221 -0.000898 -0.000809 0.004806 0.006559 -0.006821 11 C 0.538931 -0.031115 -0.038408 -0.033530 -0.039098 -0.048885 12 C -0.031817 0.360071 0.376817 0.321498 -0.029368 0.005151 13 C 4.899027 0.003524 -0.006103 -0.029366 0.514729 0.370487 14 H 0.003524 0.544449 -0.035936 -0.026266 0.000809 -0.000168 15 H -0.006103 -0.035936 0.572291 -0.032830 0.001708 -0.000045 16 C -0.029366 -0.026266 -0.032830 5.081311 -0.031817 -0.000144 17 C 0.514729 0.000809 0.001708 -0.031817 4.899063 -0.047985 18 H 0.370487 -0.000168 -0.000045 -0.000144 -0.047985 0.585947 19 H 0.000809 -0.008525 0.003826 0.360074 0.003525 0.000013 20 H 0.001709 0.003827 -0.012212 0.376818 -0.006104 -0.000004 21 C -0.039097 0.001458 0.001987 0.381298 0.538906 0.005577 22 H -0.047983 0.000013 -0.000004 0.005150 0.370487 -0.006810 23 H 0.006559 -0.000129 -0.000103 -0.045517 -0.039220 -0.000125 19 20 21 22 23 1 C -0.000192 -0.000058 -0.000145 0.000006 -0.000007 2 C 0.000913 0.000118 -0.016542 -0.000162 0.001322 3 C -0.008224 0.001864 0.098965 0.000789 -0.011793 4 C 0.007970 0.000185 -0.001988 -0.000021 -0.000329 5 H -0.000021 0.000005 0.000914 -0.000003 -0.000033 6 H 0.000148 -0.000035 -0.010199 0.000775 -0.000683 7 O 0.004256 -0.000021 -0.000621 -0.000001 0.002159 8 O -0.000013 -0.000001 0.000013 0.000000 0.000000 9 O -0.000006 0.000040 -0.001345 0.000000 0.000042 10 H -0.000129 -0.000103 0.000205 -0.000125 -0.000003 11 C 0.001458 0.001986 -0.022524 0.005577 0.000205 12 C -0.026267 -0.032830 -0.033529 -0.000144 0.004806 13 C 0.000809 0.001709 -0.039097 -0.047983 0.006559 14 H -0.008525 0.003827 0.001458 0.000013 -0.000129 15 H 0.003826 -0.012212 0.001987 -0.000004 -0.000103 16 C 0.360074 0.376818 0.381298 0.005150 -0.045517 17 C 0.003525 -0.006104 0.538906 0.370487 -0.039220 18 H 0.000013 -0.000004 0.005577 -0.006810 -0.000125 19 H 0.544446 -0.035935 -0.031116 -0.000168 -0.000898 20 H -0.035935 0.572291 -0.038408 -0.000045 -0.000810 21 C -0.031116 -0.038408 4.979806 -0.048885 0.364980 22 H -0.000168 -0.000045 -0.048885 0.585945 -0.006820 23 H -0.000898 -0.000810 0.364980 -0.006820 0.562657 Mulliken atomic charges: 1 1 C 0.624807 2 C -0.220966 3 C -0.220987 4 C 0.624820 5 H 0.175608 6 H 0.175615 7 O -0.457724 8 O -0.457727 9 O -0.475414 10 H 0.163737 11 C -0.129685 12 C -0.312423 13 C -0.099856 14 H 0.184057 15 H 0.167727 16 C -0.312413 17 C -0.099844 18 H 0.142428 19 H 0.184055 20 H 0.167725 21 C -0.129709 22 H 0.142429 23 H 0.163740 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.624807 2 C -0.045359 3 C -0.045372 4 C 0.624820 7 O -0.457724 8 O -0.457727 9 O -0.475414 11 C 0.034052 12 C 0.039361 13 C 0.042572 16 C 0.039367 17 C 0.042585 21 C 0.034031 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1897.9818 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.3042 Y= -0.0001 Z= -1.6320 Tot= 5.5495 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.4235 YY= -81.7946 ZZ= -68.4211 XY= -0.0005 XZ= -1.7991 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2104 YY= -4.5815 ZZ= 8.7919 XY= -0.0005 XZ= -1.7991 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6046 YYY= -0.0002 ZZZ= 0.8662 XYY= -26.9214 XXY= 0.0002 XXZ= -10.7888 XZZ= 0.2130 YZZ= -0.0002 YYZ= -4.0890 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1249.9159 YYYY= -844.9466 ZZZZ= -410.8769 XXXY= -0.0029 XXXZ= 8.2318 YYYX= -0.0038 YYYZ= 0.0016 ZZZX= 4.2165 ZZZY= 0.0004 XXYY= -374.7177 XXZZ= -253.6153 YYZZ= -189.1904 XXYZ= 0.0002 YYXZ= 0.9313 ZZXY= 0.0003 N-N= 8.141596242999D+02 E-N=-3.055672283905D+03 KE= 6.071045007279D+02 B after Tr= 1.514157 1.988781 2.417551 Rot= 0.395768 0.675949 -0.586170 -0.207038 Ang= 133.37 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 H,2,B4,1,A3,4,D2,0 H,3,B5,2,A4,1,D3,0 O,4,B6,3,A5,2,D4,0 O,1,B7,2,A6,3,D5,0 O,4,B8,3,A7,2,D6,0 H,2,B9,1,A8,8,D7,0 C,2,B10,1,A9,8,D8,0 C,11,B11,2,A10,1,D9,0 C,11,B12,2,A11,1,D10,0 H,12,B13,11,A12,2,D11,0 H,12,B14,11,A13,2,D12,0 C,12,B15,11,A14,2,D13,0 C,13,B16,11,A15,2,D14,0 H,13,B17,11,A16,2,D15,0 H,16,B18,12,A17,11,D16,0 H,16,B19,12,A18,11,D17,0 C,17,B20,13,A19,11,D18,0 H,17,B21,13,A20,11,D19,0 H,21,B22,17,A21,13,D20,0 Variables: B1=1.47941174 B2=1.39786145 B3=1.47943696 B4=1.08012707 B5=1.08013137 B6=1.2021396 B7=1.20214015 B8=1.40015091 B9=2.6751197 B10=2.29103522 B11=1.51453565 B12=1.39139088 B13=1.09352659 B14=1.09793036 B15=1.55840403 B16=1.40349201 B17=1.08769662 B18=1.09352521 B19=1.09792843 B20=1.39140165 B21=1.08769643 B22=1.08747174 A1=107.28910643 A2=107.28733255 A3=119.25280182 A4=126.38729742 A5=130.44079399 A6=130.44280534 A7=108.05631425 A8=90.5069274 A9=99.28886422 A10=99.14914343 A11=94.78971058 A12=110.81183792 A13=106.441913 A14=112.84896156 A15=118.57722404 A16=120.17715878 A17=111.68517489 A18=109.21441417 A19=118.57644955 A20=119.64762876 A21=119.64292376 D1=-0.00255194 D2=-152.43458875 D3=-149.89031863 D4=-176.97651787 D5=176.98000987 D6=4.2628642 D7=-49.75818676 D8=-71.89125713 D9=-48.79954669 D10=-169.55950156 D11=58.95944806 D12=173.08234037 D13=-67.13561349 D14=67.7234157 D15=-97.81787574 D16=125.63028074 D17=-118.16637904 D18=-0.00174254 D19=-165.61960276 D20=-170.18123844 1\1\GINC-CX1-26-13-1\FTS\RB3LYP\6-31G(d)\C10H10O3\SCAN-USER-1\22-Mar-2 011\0\\# opt=(calcfc,ts,noeigen) freq rb3lyp/6-31g(d) geom=connectivit y\\Title Card Required\\0,1\C,0.0101425335,-0.0485455568,-0.0293925725 \C,0.0176733771,-0.0762074165,1.4497413621\C,1.3544550362,-0.076894344 8,1.8584355832\C,2.1878204941,-0.0497267611,0.6363481642\H,-0.81276255 05,-0.526499018,1.9734665986\H,1.7496186606,-0.5279492538,2.7568113137 \O,3.3822104866,-0.0893477021,0.5059551492\O,-0.9071744962,-0.08700308 23,-0.8054025088\O,1.334925294,0.0654451651,-0.4680647033\H,-1.8255844 673,1.8612818658,1.5190322405\C,-0.8064202101,2.0211490356,1.863030690 9\C,0.0912095798,2.8187758977,0.9400624512\C,-0.5270653547,1.989300466 5,3.2257174123\H,-0.0153452301,2.4797494726,-0.0941075345\H,-0.2891339 813,3.848672014,0.9502529338\C,1.5815169014,2.8178876712,1.3957009161\ C,0.8151060114,1.9884653162,3.6360406358\H,-1.3076006904,1.7313549389, 3.9379762291\H,2.2477943759,2.4784877878,0.5977789705\H,1.892231469,3. 8473579518,1.6172731222\C,1.8087108158,2.0194851304,2.6624977214\H,1.0 636437656,1.729879206,4.6629027127\H,2.845833644,1.8584111262,2.947148 7165\\Version=EM64L-G09RevB.01\State=1-A\HF=-612.6793109\RMSD=7.635e-0 9\RMSF=1.143e-05\Dipole=-0.5897217,0.8319038,1.9306011\Quadrupole=-3.1 591871,3.9386399,-0.7794529,1.3158264,-0.805593,-4.2921681\PG=C01 [X(C 10H10O3)]\\@ IT IS A PROFOUNDLY ERRONEOUS TRUISM ... THAT WE SHOULD CULTIVATE THE HABIT OF THINKING OF WHAT WE ARE DOING. THE PRECISE OPPOSITE IS THE CASE. CIVILIZATION ADVANCES BY EXTENDING THE NUMBER OF IMPORTANT OPERATIONS WHICH WE CAN PERFORM WITHOUT THINKING ABOUT THEM. -- ALFRED NORTH WHITEHEAD Job cpu time: 0 days 0 hours 50 minutes 24.3 seconds. File lengths (MBytes): RWF= 139 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 22 18:50:15 2011. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: chk.chk Charge = 0 Multiplicity = 1 C,0,0.0101425335,-0.0485455568,-0.0293925725 C,0,0.0176733771,-0.0762074165,1.4497413621 C,0,1.3544550362,-0.0768943448,1.8584355832 C,0,2.1878204941,-0.0497267611,0.6363481642 H,0,-0.8127625505,-0.526499018,1.9734665986 H,0,1.7496186606,-0.5279492538,2.7568113137 O,0,3.3822104866,-0.0893477021,0.5059551492 O,0,-0.9071744962,-0.0870030823,-0.8054025088 O,0,1.334925294,0.0654451651,-0.4680647033 H,0,-1.8255844673,1.8612818658,1.5190322405 C,0,-0.8064202101,2.0211490356,1.8630306909 C,0,0.0912095798,2.8187758977,0.9400624512 C,0,-0.5270653547,1.9893004665,3.2257174123 H,0,-0.0153452301,2.4797494726,-0.0941075345 H,0,-0.2891339813,3.848672014,0.9502529338 C,0,1.5815169014,2.8178876712,1.3957009161 C,0,0.8151060114,1.9884653162,3.6360406358 H,0,-1.3076006904,1.7313549389,3.9379762291 H,0,2.2477943759,2.4784877878,0.5977789705 H,0,1.892231469,3.8473579518,1.6172731222 C,0,1.8087108158,2.0194851304,2.6624977214 H,0,1.0636437656,1.729879206,4.6629027127 H,0,2.845833644,1.8584111262,2.9471487165 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4794 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.2021 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.4002 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.5293 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3979 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0801 calculate D2E/DX2 analytically ! ! R7 R(2,10) 2.6751 calculate D2E/DX2 analytically ! ! R8 R(2,11) 2.291 calculate D2E/DX2 analytically ! ! R9 R(2,13) 2.778 calculate D2E/DX2 analytically ! ! R10 R(3,4) 1.4794 calculate D2E/DX2 analytically ! ! R11 R(3,6) 1.0801 calculate D2E/DX2 analytically ! ! R12 R(3,17) 2.7779 calculate D2E/DX2 analytically ! ! R13 R(3,21) 2.2908 calculate D2E/DX2 analytically ! ! R14 R(3,23) 2.6749 calculate D2E/DX2 analytically ! ! R15 R(4,7) 1.2021 calculate D2E/DX2 analytically ! ! R16 R(4,9) 1.4002 calculate D2E/DX2 analytically ! ! R17 R(4,19) 2.5292 calculate D2E/DX2 analytically ! ! R18 R(5,11) 2.55 calculate D2E/DX2 analytically ! ! R19 R(5,13) 2.8247 calculate D2E/DX2 analytically ! ! R20 R(6,17) 2.8247 calculate D2E/DX2 analytically ! ! R21 R(6,21) 2.5499 calculate D2E/DX2 analytically ! ! R22 R(7,19) 2.8088 calculate D2E/DX2 analytically ! ! R23 R(8,14) 2.8088 calculate D2E/DX2 analytically ! ! R24 R(9,14) 2.7914 calculate D2E/DX2 analytically ! ! R25 R(9,19) 2.7914 calculate D2E/DX2 analytically ! ! R26 R(10,11) 1.0875 calculate D2E/DX2 analytically ! ! R27 R(11,12) 1.5145 calculate D2E/DX2 analytically ! ! R28 R(11,13) 1.3914 calculate D2E/DX2 analytically ! ! R29 R(12,14) 1.0935 calculate D2E/DX2 analytically ! ! R30 R(12,15) 1.0979 calculate D2E/DX2 analytically ! ! R31 R(12,16) 1.5584 calculate D2E/DX2 analytically ! ! R32 R(13,17) 1.4035 calculate D2E/DX2 analytically ! ! R33 R(13,18) 1.0877 calculate D2E/DX2 analytically ! ! R34 R(16,19) 1.0935 calculate D2E/DX2 analytically ! ! R35 R(16,20) 1.0979 calculate D2E/DX2 analytically ! ! R36 R(16,21) 1.5145 calculate D2E/DX2 analytically ! ! R37 R(17,21) 1.3914 calculate D2E/DX2 analytically ! ! R38 R(17,22) 1.0877 calculate D2E/DX2 analytically ! ! R39 R(21,23) 1.0875 calculate D2E/DX2 analytically ! ! A1 A(2,1,8) 130.4428 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 108.056 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 92.5404 calculate D2E/DX2 analytically ! ! A4 A(8,1,9) 121.4898 calculate D2E/DX2 analytically ! ! A5 A(1,2,3) 107.2891 calculate D2E/DX2 analytically ! ! A6 A(1,2,5) 119.2528 calculate D2E/DX2 analytically ! ! A7 A(1,2,10) 90.5069 calculate D2E/DX2 analytically ! ! A8 A(1,2,11) 99.2889 calculate D2E/DX2 analytically ! ! A9 A(1,2,13) 128.6297 calculate D2E/DX2 analytically ! ! A10 A(3,2,5) 126.3894 calculate D2E/DX2 analytically ! ! A11 A(3,2,10) 130.6709 calculate D2E/DX2 analytically ! ! A12 A(3,2,11) 106.9594 calculate D2E/DX2 analytically ! ! A13 A(3,2,13) 90.0558 calculate D2E/DX2 analytically ! ! A14 A(5,2,10) 76.0912 calculate D2E/DX2 analytically ! ! A15 A(10,2,13) 46.3553 calculate D2E/DX2 analytically ! ! A16 A(2,3,4) 107.2873 calculate D2E/DX2 analytically ! ! A17 A(2,3,6) 126.3873 calculate D2E/DX2 analytically ! ! A18 A(2,3,17) 90.0603 calculate D2E/DX2 analytically ! ! A19 A(2,3,21) 106.9661 calculate D2E/DX2 analytically ! ! A20 A(2,3,23) 130.68 calculate D2E/DX2 analytically ! ! A21 A(4,3,6) 119.2509 calculate D2E/DX2 analytically ! ! A22 A(4,3,17) 128.6324 calculate D2E/DX2 analytically ! ! A23 A(4,3,21) 99.2903 calculate D2E/DX2 analytically ! ! A24 A(4,3,23) 90.5076 calculate D2E/DX2 analytically ! ! A25 A(6,3,23) 76.0915 calculate D2E/DX2 analytically ! ! A26 A(17,3,23) 46.3586 calculate D2E/DX2 analytically ! ! A27 A(3,4,7) 130.4408 calculate D2E/DX2 analytically ! ! A28 A(3,4,9) 108.0563 calculate D2E/DX2 analytically ! ! A29 A(3,4,19) 92.5396 calculate D2E/DX2 analytically ! ! A30 A(7,4,9) 121.4915 calculate D2E/DX2 analytically ! ! A31 A(1,9,4) 108.8158 calculate D2E/DX2 analytically ! ! A32 A(1,9,19) 105.08 calculate D2E/DX2 analytically ! ! A33 A(4,9,14) 105.0779 calculate D2E/DX2 analytically ! ! A34 A(14,9,19) 50.1615 calculate D2E/DX2 analytically ! ! A35 A(2,11,12) 99.1491 calculate D2E/DX2 analytically ! ! A36 A(5,11,10) 82.2124 calculate D2E/DX2 analytically ! ! A37 A(5,11,12) 123.6431 calculate D2E/DX2 analytically ! ! A38 A(10,11,12) 116.1102 calculate D2E/DX2 analytically ! ! A39 A(10,11,13) 119.6435 calculate D2E/DX2 analytically ! ! A40 A(12,11,13) 119.3337 calculate D2E/DX2 analytically ! ! A41 A(11,12,14) 110.8118 calculate D2E/DX2 analytically ! ! A42 A(11,12,15) 106.4419 calculate D2E/DX2 analytically ! ! A43 A(11,12,16) 112.849 calculate D2E/DX2 analytically ! ! A44 A(14,12,15) 105.4169 calculate D2E/DX2 analytically ! ! A45 A(14,12,16) 111.6855 calculate D2E/DX2 analytically ! ! A46 A(15,12,16) 109.2143 calculate D2E/DX2 analytically ! ! A47 A(2,13,17) 89.9393 calculate D2E/DX2 analytically ! ! A48 A(2,13,18) 112.5213 calculate D2E/DX2 analytically ! ! A49 A(5,13,17) 103.05 calculate D2E/DX2 analytically ! ! A50 A(5,13,18) 90.3728 calculate D2E/DX2 analytically ! ! A51 A(11,13,17) 118.5772 calculate D2E/DX2 analytically ! ! A52 A(11,13,18) 120.1772 calculate D2E/DX2 analytically ! ! A53 A(17,13,18) 119.6476 calculate D2E/DX2 analytically ! ! A54 A(1,14,12) 106.5429 calculate D2E/DX2 analytically ! ! A55 A(8,14,9) 47.8786 calculate D2E/DX2 analytically ! ! A56 A(8,14,12) 123.6239 calculate D2E/DX2 analytically ! ! A57 A(9,14,12) 110.3472 calculate D2E/DX2 analytically ! ! A58 A(12,16,19) 111.6852 calculate D2E/DX2 analytically ! ! A59 A(12,16,20) 109.2144 calculate D2E/DX2 analytically ! ! A60 A(12,16,21) 112.8489 calculate D2E/DX2 analytically ! ! A61 A(19,16,20) 105.4172 calculate D2E/DX2 analytically ! ! A62 A(19,16,21) 110.8122 calculate D2E/DX2 analytically ! ! A63 A(20,16,21) 106.4416 calculate D2E/DX2 analytically ! ! A64 A(3,17,13) 89.9446 calculate D2E/DX2 analytically ! ! A65 A(3,17,22) 112.5199 calculate D2E/DX2 analytically ! ! A66 A(6,17,13) 103.0566 calculate D2E/DX2 analytically ! ! A67 A(6,17,22) 90.3707 calculate D2E/DX2 analytically ! ! A68 A(13,17,21) 118.5764 calculate D2E/DX2 analytically ! ! A69 A(13,17,22) 119.6476 calculate D2E/DX2 analytically ! ! A70 A(21,17,22) 120.1775 calculate D2E/DX2 analytically ! ! A71 A(4,19,16) 106.5394 calculate D2E/DX2 analytically ! ! A72 A(7,19,9) 47.879 calculate D2E/DX2 analytically ! ! A73 A(7,19,16) 123.6205 calculate D2E/DX2 analytically ! ! A74 A(9,19,16) 110.344 calculate D2E/DX2 analytically ! ! A75 A(3,21,16) 99.1542 calculate D2E/DX2 analytically ! ! A76 A(6,21,16) 123.6499 calculate D2E/DX2 analytically ! ! A77 A(6,21,23) 82.2092 calculate D2E/DX2 analytically ! ! A78 A(16,21,17) 119.3316 calculate D2E/DX2 analytically ! ! A79 A(16,21,23) 116.1091 calculate D2E/DX2 analytically ! ! A80 A(17,21,23) 119.6429 calculate D2E/DX2 analytically ! ! D1 D(8,1,2,3) 176.98 calculate D2E/DX2 analytically ! ! D2 D(8,1,2,5) 24.5438 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,10) -49.7582 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,11) -71.8913 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,13) -78.5399 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,3) -4.2585 calculate D2E/DX2 analytically ! ! D7 D(9,1,2,5) -156.6948 calculate D2E/DX2 analytically ! ! D8 D(9,1,2,10) 129.0033 calculate D2E/DX2 analytically ! ! D9 D(9,1,2,11) 106.8702 calculate D2E/DX2 analytically ! ! D10 D(9,1,2,13) 100.2216 calculate D2E/DX2 analytically ! ! D11 D(14,1,2,3) -90.2665 calculate D2E/DX2 analytically ! ! D12 D(14,1,2,5) 117.2973 calculate D2E/DX2 analytically ! ! D13 D(14,1,2,10) 42.9953 calculate D2E/DX2 analytically ! ! D14 D(14,1,2,11) 20.8623 calculate D2E/DX2 analytically ! ! D15 D(14,1,2,13) 14.2137 calculate D2E/DX2 analytically ! ! D16 D(2,1,9,4) 7.0001 calculate D2E/DX2 analytically ! ! D17 D(2,1,9,19) -60.7977 calculate D2E/DX2 analytically ! ! D18 D(8,1,9,4) -174.1053 calculate D2E/DX2 analytically ! ! D19 D(8,1,9,19) 118.0969 calculate D2E/DX2 analytically ! ! D20 D(2,1,14,12) 5.7405 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,4) -0.0026 calculate D2E/DX2 analytically ! ! D22 D(1,2,3,6) -149.8903 calculate D2E/DX2 analytically ! ! D23 D(1,2,3,17) 130.8555 calculate D2E/DX2 analytically ! ! D24 D(1,2,3,21) 105.7639 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,23) 106.2422 calculate D2E/DX2 analytically ! ! D26 D(5,2,3,4) 149.897 calculate D2E/DX2 analytically ! ! D27 D(5,2,3,6) 0.0092 calculate D2E/DX2 analytically ! ! D28 D(5,2,3,17) -79.245 calculate D2E/DX2 analytically ! ! D29 D(5,2,3,21) -104.3366 calculate D2E/DX2 analytically ! ! D30 D(5,2,3,23) -103.8583 calculate D2E/DX2 analytically ! ! D31 D(10,2,3,4) -106.2427 calculate D2E/DX2 analytically ! ! D32 D(10,2,3,6) 103.8695 calculate D2E/DX2 analytically ! ! D33 D(10,2,3,17) 24.6153 calculate D2E/DX2 analytically ! ! D34 D(10,2,3,21) -0.4763 calculate D2E/DX2 analytically ! ! D35 D(10,2,3,23) 0.002 calculate D2E/DX2 analytically ! ! D36 D(11,2,3,4) -105.7654 calculate D2E/DX2 analytically ! ! D37 D(11,2,3,6) 104.3469 calculate D2E/DX2 analytically ! ! D38 D(11,2,3,17) 25.0926 calculate D2E/DX2 analytically ! ! D39 D(11,2,3,21) 0.0011 calculate D2E/DX2 analytically ! ! D40 D(11,2,3,23) 0.4794 calculate D2E/DX2 analytically ! ! D41 D(13,2,3,4) -130.8563 calculate D2E/DX2 analytically ! ! D42 D(13,2,3,6) 79.2559 calculate D2E/DX2 analytically ! ! D43 D(13,2,3,17) 0.0017 calculate D2E/DX2 analytically ! ! D44 D(13,2,3,21) -25.0898 calculate D2E/DX2 analytically ! ! D45 D(13,2,3,23) -24.6115 calculate D2E/DX2 analytically ! ! D46 D(1,2,11,12) -48.7995 calculate D2E/DX2 analytically ! ! D47 D(3,2,11,12) 62.5903 calculate D2E/DX2 analytically ! ! D48 D(1,2,13,17) -112.4122 calculate D2E/DX2 analytically ! ! D49 D(1,2,13,18) 125.2396 calculate D2E/DX2 analytically ! ! D50 D(3,2,13,17) -0.0034 calculate D2E/DX2 analytically ! ! D51 D(3,2,13,18) -122.3516 calculate D2E/DX2 analytically ! ! D52 D(10,2,13,17) -154.1199 calculate D2E/DX2 analytically ! ! D53 D(10,2,13,18) 83.5319 calculate D2E/DX2 analytically ! ! D54 D(2,3,4,7) -176.9765 calculate D2E/DX2 analytically ! ! D55 D(2,3,4,9) 4.2629 calculate D2E/DX2 analytically ! ! D56 D(2,3,4,19) 90.2739 calculate D2E/DX2 analytically ! ! D57 D(6,3,4,7) -24.5511 calculate D2E/DX2 analytically ! ! D58 D(6,3,4,9) 156.6883 calculate D2E/DX2 analytically ! ! D59 D(6,3,4,19) -117.3007 calculate D2E/DX2 analytically ! ! D60 D(17,3,4,7) 78.5374 calculate D2E/DX2 analytically ! ! D61 D(17,3,4,9) -100.2232 calculate D2E/DX2 analytically ! ! D62 D(17,3,4,19) -14.2123 calculate D2E/DX2 analytically ! ! D63 D(21,3,4,7) 71.8875 calculate D2E/DX2 analytically ! ! D64 D(21,3,4,9) -106.8732 calculate D2E/DX2 analytically ! ! D65 D(21,3,4,19) -20.8622 calculate D2E/DX2 analytically ! ! D66 D(23,3,4,7) 49.7519 calculate D2E/DX2 analytically ! ! D67 D(23,3,4,9) -129.0087 calculate D2E/DX2 analytically ! ! D68 D(23,3,4,19) -42.9977 calculate D2E/DX2 analytically ! ! D69 D(2,3,17,13) -0.0034 calculate D2E/DX2 analytically ! ! D70 D(2,3,17,22) 122.3471 calculate D2E/DX2 analytically ! ! D71 D(4,3,17,13) 112.4078 calculate D2E/DX2 analytically ! ! D72 D(4,3,17,22) -125.2417 calculate D2E/DX2 analytically ! ! D73 D(23,3,17,13) 154.1187 calculate D2E/DX2 analytically ! ! D74 D(23,3,17,22) -83.5308 calculate D2E/DX2 analytically ! ! D75 D(2,3,21,16) -62.592 calculate D2E/DX2 analytically ! ! D76 D(4,3,21,16) 48.7985 calculate D2E/DX2 analytically ! ! D77 D(3,4,9,1) -7.0017 calculate D2E/DX2 analytically ! ! D78 D(3,4,9,14) 60.7982 calculate D2E/DX2 analytically ! ! D79 D(7,4,9,1) 174.1045 calculate D2E/DX2 analytically ! ! D80 D(7,4,9,14) -118.0956 calculate D2E/DX2 analytically ! ! D81 D(3,4,19,16) -5.7412 calculate D2E/DX2 analytically ! ! D82 D(2,5,11,13) -109.6602 calculate D2E/DX2 analytically ! ! D83 D(3,6,17,21) -60.4682 calculate D2E/DX2 analytically ! ! D84 D(4,9,14,8) -133.4413 calculate D2E/DX2 analytically ! ! D85 D(4,9,14,12) -15.9961 calculate D2E/DX2 analytically ! ! D86 D(19,9,14,8) -169.9505 calculate D2E/DX2 analytically ! ! D87 D(19,9,14,12) -52.5053 calculate D2E/DX2 analytically ! ! D88 D(1,9,19,7) 133.4401 calculate D2E/DX2 analytically ! ! D89 D(1,9,19,16) 15.9969 calculate D2E/DX2 analytically ! ! D90 D(14,9,19,7) 169.9505 calculate D2E/DX2 analytically ! ! D91 D(14,9,19,16) 52.5073 calculate D2E/DX2 analytically ! ! D92 D(2,11,12,14) 58.9594 calculate D2E/DX2 analytically ! ! D93 D(2,11,12,15) 173.0823 calculate D2E/DX2 analytically ! ! D94 D(2,11,12,16) -67.1356 calculate D2E/DX2 analytically ! ! D95 D(5,11,12,14) 53.2262 calculate D2E/DX2 analytically ! ! D96 D(5,11,12,15) 167.3491 calculate D2E/DX2 analytically ! ! D97 D(5,11,12,16) -72.8689 calculate D2E/DX2 analytically ! ! D98 D(10,11,12,14) -45.1054 calculate D2E/DX2 analytically ! ! D99 D(10,11,12,15) 69.0175 calculate D2E/DX2 analytically ! ! D100 D(10,11,12,16) -171.2005 calculate D2E/DX2 analytically ! ! D101 D(13,11,12,14) 159.7674 calculate D2E/DX2 analytically ! ! D102 D(13,11,12,15) -86.1097 calculate D2E/DX2 analytically ! ! D103 D(13,11,12,16) 33.6723 calculate D2E/DX2 analytically ! ! D104 D(10,11,13,17) 170.1766 calculate D2E/DX2 analytically ! ! D105 D(10,11,13,18) 4.6353 calculate D2E/DX2 analytically ! ! D106 D(12,11,13,17) -35.5805 calculate D2E/DX2 analytically ! ! D107 D(12,11,13,18) 158.8782 calculate D2E/DX2 analytically ! ! D108 D(11,12,14,1) -44.6713 calculate D2E/DX2 analytically ! ! D109 D(11,12,14,8) -23.856 calculate D2E/DX2 analytically ! ! D110 D(11,12,14,9) -76.0888 calculate D2E/DX2 analytically ! ! D111 D(15,12,14,1) -159.4378 calculate D2E/DX2 analytically ! ! D112 D(15,12,14,8) -138.6225 calculate D2E/DX2 analytically ! ! D113 D(15,12,14,9) 169.1448 calculate D2E/DX2 analytically ! ! D114 D(16,12,14,1) 82.0695 calculate D2E/DX2 analytically ! ! D115 D(16,12,14,8) 102.8848 calculate D2E/DX2 analytically ! ! D116 D(16,12,14,9) 50.6521 calculate D2E/DX2 analytically ! ! D117 D(11,12,16,19) 125.6303 calculate D2E/DX2 analytically ! ! D118 D(11,12,16,20) -118.1664 calculate D2E/DX2 analytically ! ! D119 D(11,12,16,21) 0.0051 calculate D2E/DX2 analytically ! ! D120 D(14,12,16,19) 0.0052 calculate D2E/DX2 analytically ! ! D121 D(14,12,16,20) 116.2086 calculate D2E/DX2 analytically ! ! D122 D(14,12,16,21) -125.62 calculate D2E/DX2 analytically ! ! D123 D(15,12,16,19) -116.1979 calculate D2E/DX2 analytically ! ! D124 D(15,12,16,20) 0.0054 calculate D2E/DX2 analytically ! ! D125 D(15,12,16,21) 118.1769 calculate D2E/DX2 analytically ! ! D126 D(2,13,17,3) 0.0017 calculate D2E/DX2 analytically ! ! D127 D(2,13,17,6) -18.0847 calculate D2E/DX2 analytically ! ! D128 D(2,13,17,21) 49.5062 calculate D2E/DX2 analytically ! ! D129 D(2,13,17,22) -116.1116 calculate D2E/DX2 analytically ! ! D130 D(5,13,17,3) 18.0879 calculate D2E/DX2 analytically ! ! D131 D(5,13,17,6) 0.0015 calculate D2E/DX2 analytically ! ! D132 D(5,13,17,21) 67.5924 calculate D2E/DX2 analytically ! ! D133 D(5,13,17,22) -98.0255 calculate D2E/DX2 analytically ! ! D134 D(11,13,17,3) -49.5062 calculate D2E/DX2 analytically ! ! D135 D(11,13,17,6) -67.5926 calculate D2E/DX2 analytically ! ! D136 D(11,13,17,21) -0.0017 calculate D2E/DX2 analytically ! ! D137 D(11,13,17,22) -165.6196 calculate D2E/DX2 analytically ! ! D138 D(18,13,17,3) 116.1134 calculate D2E/DX2 analytically ! ! D139 D(18,13,17,6) 98.027 calculate D2E/DX2 analytically ! ! D140 D(18,13,17,21) 165.6179 calculate D2E/DX2 analytically ! ! D141 D(18,13,17,22) 0.0 calculate D2E/DX2 analytically ! ! D142 D(12,16,19,4) -82.0738 calculate D2E/DX2 analytically ! ! D143 D(12,16,19,7) -102.8893 calculate D2E/DX2 analytically ! ! D144 D(12,16,19,9) -50.6578 calculate D2E/DX2 analytically ! ! D145 D(20,16,19,4) 159.4334 calculate D2E/DX2 analytically ! ! D146 D(20,16,19,7) 138.6178 calculate D2E/DX2 analytically ! ! D147 D(20,16,19,9) -169.1506 calculate D2E/DX2 analytically ! ! D148 D(21,16,19,4) 44.667 calculate D2E/DX2 analytically ! ! D149 D(21,16,19,7) 23.8514 calculate D2E/DX2 analytically ! ! D150 D(21,16,19,9) 76.083 calculate D2E/DX2 analytically ! ! D151 D(12,16,21,3) 67.135 calculate D2E/DX2 analytically ! ! D152 D(12,16,21,6) 72.8704 calculate D2E/DX2 analytically ! ! D153 D(12,16,21,17) -33.681 calculate D2E/DX2 analytically ! ! D154 D(12,16,21,23) 171.2009 calculate D2E/DX2 analytically ! ! D155 D(19,16,21,3) -58.9598 calculate D2E/DX2 analytically ! ! D156 D(19,16,21,6) -53.2245 calculate D2E/DX2 analytically ! ! D157 D(19,16,21,17) -159.7759 calculate D2E/DX2 analytically ! ! D158 D(19,16,21,23) 45.1061 calculate D2E/DX2 analytically ! ! D159 D(20,16,21,3) -173.083 calculate D2E/DX2 analytically ! ! D160 D(20,16,21,6) -167.3477 calculate D2E/DX2 analytically ! ! D161 D(20,16,21,17) 86.101 calculate D2E/DX2 analytically ! ! D162 D(20,16,21,23) -69.0171 calculate D2E/DX2 analytically ! ! D163 D(13,17,21,16) 35.5855 calculate D2E/DX2 analytically ! ! D164 D(13,17,21,23) -170.1812 calculate D2E/DX2 analytically ! ! D165 D(22,17,21,16) -158.8751 calculate D2E/DX2 analytically ! ! D166 D(22,17,21,23) -4.6418 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010143 -0.048546 -0.029393 2 6 0 0.017673 -0.076207 1.449741 3 6 0 1.354455 -0.076894 1.858436 4 6 0 2.187820 -0.049727 0.636348 5 1 0 -0.812763 -0.526499 1.973467 6 1 0 1.749619 -0.527949 2.756811 7 8 0 3.382210 -0.089348 0.505955 8 8 0 -0.907174 -0.087003 -0.805403 9 8 0 1.334925 0.065445 -0.468065 10 1 0 -1.825584 1.861282 1.519032 11 6 0 -0.806420 2.021149 1.863031 12 6 0 0.091210 2.818776 0.940062 13 6 0 -0.527065 1.989300 3.225717 14 1 0 -0.015345 2.479749 -0.094108 15 1 0 -0.289134 3.848672 0.950253 16 6 0 1.581517 2.817888 1.395701 17 6 0 0.815106 1.988465 3.636041 18 1 0 -1.307601 1.731355 3.937976 19 1 0 2.247794 2.478488 0.597779 20 1 0 1.892231 3.847358 1.617273 21 6 0 1.808711 2.019485 2.662498 22 1 0 1.063644 1.729879 4.662903 23 1 0 2.845834 1.858411 2.947149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479412 0.000000 3 C 2.317731 1.397861 0.000000 4 C 2.277168 2.317725 1.479437 0.000000 5 H 2.217444 1.080127 2.216350 3.319442 0.000000 6 H 3.319418 2.216334 1.080131 2.217449 2.679446 7 O 3.414543 3.494426 2.437448 1.202140 4.465702 8 O 1.202140 2.437444 3.494439 3.414532 2.814993 9 O 1.400170 2.330922 2.330932 1.400151 3.305153 10 H 3.068380 2.675120 3.739569 4.531943 2.633214 11 C 2.920903 2.291035 3.011841 3.841712 2.550048 12 C 3.027862 2.940427 3.290001 3.565996 3.616069 13 C 3.877776 2.777977 3.111067 4.270020 2.824713 14 H 2.529252 2.986214 3.496456 3.433039 3.734738 15 H 4.029588 3.968413 4.351580 4.629401 4.523635 16 C 3.566027 3.290032 2.940313 3.027777 4.153470 17 C 4.269986 3.111057 2.777857 3.877722 3.426245 18 H 4.543623 3.348872 3.831553 5.127472 3.033491 19 H 3.433122 3.496534 2.986183 2.529220 4.504384 20 H 4.629453 4.351597 3.968264 4.029498 5.155045 21 C 3.841598 3.011730 2.290780 2.920727 3.718726 22 H 5.127406 3.831502 3.348737 4.543557 3.980604 23 H 4.531824 3.739448 2.674867 3.068187 4.474503 6 7 8 9 10 6 H 0.000000 7 O 2.814974 0.000000 8 O 4.465686 4.485364 0.000000 9 O 3.305134 2.272455 2.272454 0.000000 10 H 4.474662 5.652646 3.168957 4.142753 0.000000 11 C 3.718882 4.882671 3.402204 3.720772 1.087469 12 C 4.153488 4.413198 3.533691 3.333239 2.219482 13 C 3.426326 5.196183 4.550324 4.562045 2.148328 14 H 4.504341 4.301595 2.808829 2.791405 2.502337 15 H 5.155093 5.402238 4.353601 4.354538 2.575638 16 C 3.616007 3.533576 4.413256 3.333222 3.540995 17 C 2.824659 4.550249 5.196175 4.562006 3.386908 18 H 3.980728 6.089996 5.095725 5.401055 2.477192 19 H 3.734737 2.808756 4.301685 2.791438 4.221619 20 H 4.523516 4.353472 5.402335 4.354548 4.216196 21 C 2.549864 3.402022 4.882587 3.720641 3.813220 22 H 3.033403 5.095640 6.089955 5.400996 4.271865 23 H 2.632989 3.168736 5.652552 4.142614 4.884841 11 12 13 14 15 11 C 0.000000 12 C 1.514536 0.000000 13 C 1.391391 2.508887 0.000000 14 H 2.160209 1.093527 3.394648 0.000000 15 H 2.107270 1.097930 2.948154 1.743444 0.000000 16 C 2.560358 1.558404 2.912325 2.209940 2.181805 17 C 2.402911 2.912343 1.403492 3.852923 3.448648 18 H 2.154196 3.482333 1.087697 4.299735 3.800894 19 H 3.337401 2.209935 3.852948 2.366540 2.904763 20 H 3.267745 2.181805 3.448546 2.904828 2.281068 21 C 2.734604 2.560363 2.402910 3.337349 3.267822 22 H 3.379536 3.998858 2.159434 4.935146 4.483643 23 H 3.813234 3.540996 3.386913 4.221569 4.216249 16 17 18 19 20 16 C 0.000000 17 C 2.508874 0.000000 18 H 3.998840 2.159434 0.000000 19 H 1.093525 3.394665 4.935176 0.000000 20 H 1.097928 2.948068 4.483532 1.743445 0.000000 21 C 1.514542 1.391402 3.379536 2.160218 2.107271 22 H 3.482321 1.087696 2.479581 4.299751 3.800807 23 H 2.219478 2.148334 4.271873 2.502336 2.575623 21 22 23 21 C 0.000000 22 H 2.154209 0.000000 23 H 1.087472 2.477203 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 1.486364 1.138602 -0.193935 2 6 0 0.414020 0.698934 -1.113408 3 6 0 0.413979 -0.698927 -1.113366 4 6 0 1.486366 -1.138566 -0.193889 5 1 0 0.126833 1.339724 -1.934131 6 1 0 0.126877 -1.339721 -1.934121 7 8 0 1.876870 -2.242667 0.077419 8 8 0 1.876886 2.242697 0.077370 9 8 0 2.036053 0.000019 0.407685 10 1 0 -1.284723 2.442428 -0.004008 11 6 0 -1.410691 1.367306 0.100078 12 6 0 -1.034642 0.779169 1.444139 13 6 0 -2.333195 0.701735 -0.701153 14 1 0 -0.079765 1.183245 1.791604 15 1 0 -1.782922 1.140464 2.161771 16 6 0 -1.034615 -0.779235 1.444088 17 6 0 -2.333130 -0.701757 -0.701211 18 1 0 -2.870627 1.239786 -1.478810 19 1 0 -0.079754 -1.183294 1.791613 20 1 0 -1.782948 -1.140604 2.161623 21 6 0 -1.410526 -1.367298 0.099948 22 1 0 -2.870511 -1.239794 -1.478913 23 1 0 -1.284511 -2.442413 -0.004177 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958726 0.8576247 0.6606012 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1596242999 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the checkpoint file: chk.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274986027. SCF Done: E(RB3LYP) = -612.679310950 A.U. after 1 cycles Convg = 0.9078D-08 -V/T = 2.0092 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=270422507. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.14D+02 1.07D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.78D+01 9.27D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 7.63D-01 1.68D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 6.10D-03 1.92D-02. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.46D-05 5.21D-04. 56 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.32D-08 1.21D-05. 11 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 9.06D-12 4.57D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 7.99D-15 1.01D-08. Inverted reduced A of dimension 415 with in-core refinement. Isotropic polarizability for W= 0.000000 111.60 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20308 -19.15156 -19.15155 -10.32739 -10.32737 Alpha occ. eigenvalues -- -10.23044 -10.23042 -10.22481 -10.22427 -10.21123 Alpha occ. eigenvalues -- -10.21071 -10.20925 -10.20907 -1.12481 -1.06178 Alpha occ. eigenvalues -- -1.02263 -0.87011 -0.81606 -0.76800 -0.76792 Alpha occ. eigenvalues -- -0.68535 -0.63850 -0.62133 -0.61583 -0.57097 Alpha occ. eigenvalues -- -0.53390 -0.50647 -0.50298 -0.48947 -0.46038 Alpha occ. eigenvalues -- -0.45478 -0.44230 -0.43984 -0.43600 -0.42797 Alpha occ. eigenvalues -- -0.41805 -0.40829 -0.39233 -0.37151 -0.36849 Alpha occ. eigenvalues -- -0.35456 -0.34490 -0.31898 -0.29989 -0.27460 Alpha occ. eigenvalues -- -0.26314 -0.24214 Alpha virt. eigenvalues -- -0.07842 -0.05188 0.03439 0.04517 0.07075 Alpha virt. eigenvalues -- 0.09411 0.09948 0.11365 0.12201 0.12367 Alpha virt. eigenvalues -- 0.14891 0.15048 0.17165 0.17419 0.18642 Alpha virt. eigenvalues -- 0.19720 0.21329 0.21438 0.22503 0.24409 Alpha virt. eigenvalues -- 0.27108 0.27933 0.32356 0.32748 0.39012 Alpha virt. eigenvalues -- 0.40198 0.42383 0.44887 0.45763 0.46692 Alpha virt. eigenvalues -- 0.49410 0.51154 0.52321 0.53600 0.54193 Alpha virt. eigenvalues -- 0.56006 0.57677 0.58961 0.60038 0.60799 Alpha virt. eigenvalues -- 0.61604 0.63703 0.64179 0.64838 0.67737 Alpha virt. eigenvalues -- 0.69909 0.69966 0.73250 0.76276 0.76492 Alpha virt. eigenvalues -- 0.77486 0.79631 0.80062 0.80879 0.82088 Alpha virt. eigenvalues -- 0.82586 0.83832 0.84026 0.85385 0.86171 Alpha virt. eigenvalues -- 0.86524 0.88674 0.89332 0.91081 0.93355 Alpha virt. eigenvalues -- 0.94483 0.97564 0.98516 0.99968 1.00647 Alpha virt. eigenvalues -- 1.03242 1.07040 1.07688 1.10064 1.10345 Alpha virt. eigenvalues -- 1.13318 1.16471 1.17524 1.21525 1.22879 Alpha virt. eigenvalues -- 1.24036 1.27607 1.33208 1.35503 1.38807 Alpha virt. eigenvalues -- 1.38846 1.39704 1.43768 1.47161 1.47353 Alpha virt. eigenvalues -- 1.48135 1.50623 1.51616 1.60109 1.62362 Alpha virt. eigenvalues -- 1.68563 1.70754 1.71614 1.73484 1.76210 Alpha virt. eigenvalues -- 1.77182 1.78512 1.80424 1.80956 1.83290 Alpha virt. eigenvalues -- 1.84634 1.85162 1.85174 1.87083 1.89811 Alpha virt. eigenvalues -- 1.94854 1.95139 1.95988 1.98225 1.98758 Alpha virt. eigenvalues -- 2.04132 2.04617 2.06698 2.09127 2.09841 Alpha virt. eigenvalues -- 2.14600 2.15962 2.22482 2.22929 2.25726 Alpha virt. eigenvalues -- 2.25850 2.28494 2.29263 2.30825 2.36277 Alpha virt. eigenvalues -- 2.36520 2.40348 2.42319 2.44863 2.50044 Alpha virt. eigenvalues -- 2.52771 2.55802 2.58306 2.62665 2.64354 Alpha virt. eigenvalues -- 2.65717 2.65992 2.67470 2.69512 2.70048 Alpha virt. eigenvalues -- 2.72314 2.81563 2.82335 2.90363 2.91252 Alpha virt. eigenvalues -- 2.99703 3.02485 3.09373 3.14512 3.23548 Alpha virt. eigenvalues -- 4.04692 4.11117 4.12092 4.20148 4.28981 Alpha virt. eigenvalues -- 4.29803 4.37608 4.39938 4.48852 4.55239 Alpha virt. eigenvalues -- 4.58699 4.73808 4.97426 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.324117 0.327367 -0.029118 -0.024548 -0.029702 0.004090 2 C 0.327367 5.385329 0.356934 -0.029118 0.365867 -0.031300 3 C -0.029118 0.356934 5.385377 0.327334 -0.031300 0.365868 4 C -0.024548 -0.029118 0.327334 4.324133 0.004090 -0.029701 5 H -0.029702 0.365867 -0.031300 0.004090 0.528265 -0.002774 6 H 0.004090 -0.031300 0.365868 -0.029701 -0.002774 0.528269 7 O -0.000008 0.003832 -0.074052 0.590902 -0.000034 0.000190 8 O 0.590912 -0.074050 0.003832 -0.000008 0.000190 -0.000034 9 O 0.209099 -0.098227 -0.098228 0.209114 0.002656 0.002656 10 H -0.000329 -0.011785 0.001321 -0.000007 -0.000682 -0.000033 11 C -0.001984 0.098940 -0.016536 -0.000145 -0.010188 0.000914 12 C -0.004077 -0.004636 -0.009478 0.000599 0.000906 0.000096 13 C 0.000627 -0.010237 -0.028541 0.000411 -0.004730 -0.000017 14 H 0.007968 -0.008225 0.000913 -0.000193 0.000148 -0.000021 15 H 0.000185 0.001863 0.000118 -0.000058 -0.000035 0.000005 16 C 0.000600 -0.009481 -0.004643 -0.004078 0.000096 0.000907 17 C 0.000411 -0.028544 -0.010251 0.000628 -0.000017 -0.004735 18 H -0.000021 0.000789 -0.000162 0.000006 0.000775 -0.000002 19 H -0.000192 0.000913 -0.008224 0.007970 -0.000021 0.000148 20 H -0.000058 0.000118 0.001864 0.000185 0.000005 -0.000035 21 C -0.000145 -0.016542 0.098965 -0.001988 0.000914 -0.010199 22 H 0.000006 -0.000162 0.000789 -0.000021 -0.000003 0.000775 23 H -0.000007 0.001322 -0.011793 -0.000329 -0.000033 -0.000683 7 8 9 10 11 12 1 C -0.000008 0.590912 0.209099 -0.000329 -0.001984 -0.004077 2 C 0.003832 -0.074050 -0.098227 -0.011785 0.098940 -0.004636 3 C -0.074052 0.003832 -0.098228 0.001321 -0.016536 -0.009478 4 C 0.590902 -0.000008 0.209114 -0.000007 -0.000145 0.000599 5 H -0.000034 0.000190 0.002656 -0.000682 -0.010188 0.000906 6 H 0.000190 -0.000034 0.002656 -0.000033 0.000914 0.000096 7 O 7.998538 -0.000030 -0.063851 0.000000 0.000013 0.000024 8 O -0.000030 7.998529 -0.063853 0.002157 -0.000622 -0.003714 9 O -0.063851 -0.063853 8.376151 0.000042 -0.001344 0.001218 10 H 0.000000 0.002157 0.000042 0.562654 0.364982 -0.045518 11 C 0.000013 -0.000622 -0.001344 0.364982 4.979757 0.381300 12 C 0.000024 -0.003714 0.001218 -0.045518 0.381300 5.081313 13 C 0.000003 0.000156 -0.000002 -0.039221 0.538931 -0.031817 14 H -0.000013 0.004256 -0.000005 -0.000898 -0.031115 0.360071 15 H -0.000001 -0.000021 0.000040 -0.000809 -0.038408 0.376817 16 C -0.003716 0.000024 0.001219 0.004806 -0.033530 0.321498 17 C 0.000156 0.000003 -0.000002 0.006559 -0.039098 -0.029368 18 H 0.000000 -0.000001 0.000000 -0.006821 -0.048885 0.005151 19 H 0.004256 -0.000013 -0.000006 -0.000129 0.001458 -0.026267 20 H -0.000021 -0.000001 0.000040 -0.000103 0.001986 -0.032830 21 C -0.000621 0.000013 -0.001345 0.000205 -0.022524 -0.033529 22 H -0.000001 0.000000 0.000000 -0.000125 0.005577 -0.000144 23 H 0.002159 0.000000 0.000042 -0.000003 0.000205 0.004806 13 14 15 16 17 18 1 C 0.000627 0.007968 0.000185 0.000600 0.000411 -0.000021 2 C -0.010237 -0.008225 0.001863 -0.009481 -0.028544 0.000789 3 C -0.028541 0.000913 0.000118 -0.004643 -0.010251 -0.000162 4 C 0.000411 -0.000193 -0.000058 -0.004078 0.000628 0.000006 5 H -0.004730 0.000148 -0.000035 0.000096 -0.000017 0.000775 6 H -0.000017 -0.000021 0.000005 0.000907 -0.004735 -0.000002 7 O 0.000003 -0.000013 -0.000001 -0.003716 0.000156 0.000000 8 O 0.000156 0.004256 -0.000021 0.000024 0.000003 -0.000001 9 O -0.000002 -0.000005 0.000040 0.001219 -0.000002 0.000000 10 H -0.039221 -0.000898 -0.000809 0.004806 0.006559 -0.006821 11 C 0.538931 -0.031115 -0.038408 -0.033530 -0.039098 -0.048885 12 C -0.031817 0.360071 0.376817 0.321498 -0.029368 0.005151 13 C 4.899026 0.003524 -0.006103 -0.029366 0.514729 0.370487 14 H 0.003524 0.544449 -0.035936 -0.026266 0.000809 -0.000168 15 H -0.006103 -0.035936 0.572291 -0.032830 0.001708 -0.000045 16 C -0.029366 -0.026266 -0.032830 5.081311 -0.031817 -0.000144 17 C 0.514729 0.000809 0.001708 -0.031817 4.899064 -0.047985 18 H 0.370487 -0.000168 -0.000045 -0.000144 -0.047985 0.585947 19 H 0.000809 -0.008525 0.003826 0.360074 0.003525 0.000013 20 H 0.001709 0.003827 -0.012212 0.376818 -0.006104 -0.000004 21 C -0.039097 0.001458 0.001987 0.381298 0.538906 0.005577 22 H -0.047983 0.000013 -0.000004 0.005150 0.370487 -0.006810 23 H 0.006559 -0.000129 -0.000103 -0.045517 -0.039220 -0.000125 19 20 21 22 23 1 C -0.000192 -0.000058 -0.000145 0.000006 -0.000007 2 C 0.000913 0.000118 -0.016542 -0.000162 0.001322 3 C -0.008224 0.001864 0.098965 0.000789 -0.011793 4 C 0.007970 0.000185 -0.001988 -0.000021 -0.000329 5 H -0.000021 0.000005 0.000914 -0.000003 -0.000033 6 H 0.000148 -0.000035 -0.010199 0.000775 -0.000683 7 O 0.004256 -0.000021 -0.000621 -0.000001 0.002159 8 O -0.000013 -0.000001 0.000013 0.000000 0.000000 9 O -0.000006 0.000040 -0.001345 0.000000 0.000042 10 H -0.000129 -0.000103 0.000205 -0.000125 -0.000003 11 C 0.001458 0.001986 -0.022524 0.005577 0.000205 12 C -0.026267 -0.032830 -0.033529 -0.000144 0.004806 13 C 0.000809 0.001709 -0.039097 -0.047983 0.006559 14 H -0.008525 0.003827 0.001458 0.000013 -0.000129 15 H 0.003826 -0.012212 0.001987 -0.000004 -0.000103 16 C 0.360074 0.376818 0.381298 0.005150 -0.045517 17 C 0.003525 -0.006104 0.538906 0.370487 -0.039220 18 H 0.000013 -0.000004 0.005577 -0.006810 -0.000125 19 H 0.544446 -0.035935 -0.031116 -0.000168 -0.000898 20 H -0.035935 0.572291 -0.038408 -0.000045 -0.000810 21 C -0.031116 -0.038408 4.979808 -0.048885 0.364980 22 H -0.000168 -0.000045 -0.048885 0.585944 -0.006820 23 H -0.000898 -0.000810 0.364980 -0.006820 0.562657 Mulliken atomic charges: 1 1 C 0.624806 2 C -0.220965 3 C -0.220988 4 C 0.624821 5 H 0.175607 6 H 0.175615 7 O -0.457726 8 O -0.457726 9 O -0.475414 10 H 0.163737 11 C -0.129684 12 C -0.312422 13 C -0.099856 14 H 0.184057 15 H 0.167727 16 C -0.312413 17 C -0.099845 18 H 0.142428 19 H 0.184055 20 H 0.167725 21 C -0.129710 22 H 0.142429 23 H 0.163740 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.624806 2 C -0.045358 3 C -0.045372 4 C 0.624821 7 O -0.457726 8 O -0.457726 9 O -0.475414 11 C 0.034053 12 C 0.039361 13 C 0.042572 16 C 0.039367 17 C 0.042584 21 C 0.034030 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 1.096856 2 C -0.129737 3 C -0.129568 4 C 1.096783 5 H 0.019752 6 H 0.019726 7 O -0.700546 8 O -0.700569 9 O -0.751378 10 H 0.003951 11 C 0.073077 12 C 0.047662 13 C -0.068520 14 H 0.012535 15 H -0.011301 16 C 0.047693 17 C -0.068498 18 H 0.031957 19 H 0.012530 20 H -0.011305 21 C 0.072978 22 H 0.031961 23 H 0.003961 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.096856 2 C -0.109985 3 C -0.109842 4 C 1.096783 5 H 0.000000 6 H 0.000000 7 O -0.700546 8 O -0.700569 9 O -0.751378 10 H 0.000000 11 C 0.077028 12 C 0.048897 13 C -0.036563 14 H 0.000000 15 H 0.000000 16 C 0.048918 17 C -0.036537 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 C 0.076938 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1897.9818 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.3042 Y= -0.0001 Z= -1.6320 Tot= 5.5495 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.4235 YY= -81.7946 ZZ= -68.4211 XY= -0.0005 XZ= -1.7991 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2104 YY= -4.5815 ZZ= 8.7919 XY= -0.0005 XZ= -1.7991 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6046 YYY= 0.0000 ZZZ= 0.8661 XYY= -26.9214 XXY= 0.0003 XXZ= -10.7888 XZZ= 0.2130 YZZ= -0.0002 YYZ= -4.0890 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1249.9161 YYYY= -844.9466 ZZZZ= -410.8769 XXXY= -0.0027 XXXZ= 8.2318 YYYX= -0.0036 YYYZ= 0.0017 ZZZX= 4.2165 ZZZY= 0.0004 XXYY= -374.7177 XXZZ= -253.6153 YYZZ= -189.1904 XXYZ= 0.0002 YYXZ= 0.9313 ZZXY= 0.0003 N-N= 8.141596242999D+02 E-N=-3.055672283084D+03 KE= 6.071045012611D+02 Exact polarizability: 125.194 0.001 122.755 4.416 0.001 86.866 Approx polarizability: 224.830 0.008 242.598 7.549 0.004 134.570 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 --- -448.2170 -13.8690 -11.7720 -0.0009 -0.0009 -0.0007 Low frequencies --- 3.1192 53.3164 109.1070 ****** 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 -- -448.2170 53.2012 109.1025 Red. masses -- 7.7832 4.6181 5.9102 Frc consts -- 0.9213 0.0077 0.0414 IR Inten -- 5.5470 0.4097 0.0647 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.02 0.01 0.05 -0.09 -0.08 -0.03 0.04 2 6 0.29 -0.08 -0.24 -0.02 -0.02 -0.03 -0.05 -0.09 0.00 3 6 0.29 0.08 -0.24 0.02 -0.02 0.03 0.05 -0.09 0.00 4 6 0.04 0.01 -0.02 -0.01 0.05 0.09 0.08 -0.03 -0.04 5 1 -0.12 0.07 0.04 -0.06 -0.06 -0.04 0.02 -0.12 -0.05 6 1 -0.12 -0.07 0.04 0.06 -0.06 0.04 -0.02 -0.12 0.05 7 8 -0.02 0.00 0.01 -0.02 0.07 0.19 0.24 0.01 -0.10 8 8 -0.02 0.00 0.01 0.02 0.07 -0.19 -0.24 0.01 0.10 9 8 0.01 0.00 0.03 0.00 0.09 0.00 0.00 0.02 0.00 10 1 -0.19 0.07 0.10 0.17 -0.04 0.21 0.39 -0.03 -0.14 11 6 -0.33 0.09 0.18 0.11 -0.04 0.11 0.26 -0.02 -0.11 12 6 -0.01 0.00 0.02 0.10 -0.19 0.05 0.07 0.01 -0.04 13 6 0.02 0.06 0.02 0.04 0.09 0.07 0.12 0.09 -0.05 14 1 0.03 0.01 -0.11 0.16 -0.34 0.04 0.07 -0.06 0.04 15 1 0.11 -0.03 0.17 0.18 -0.15 0.11 0.02 0.12 -0.15 16 6 -0.01 0.00 0.02 -0.10 -0.19 -0.05 -0.07 0.01 0.04 17 6 0.02 -0.06 0.02 -0.04 0.09 -0.07 -0.12 0.09 0.05 18 1 0.20 -0.01 -0.15 0.07 0.20 0.12 0.21 0.12 -0.09 19 1 0.03 -0.01 -0.11 -0.16 -0.34 -0.04 -0.07 -0.06 -0.04 20 1 0.11 0.03 0.17 -0.18 -0.15 -0.11 -0.02 0.12 0.15 21 6 -0.33 -0.09 0.18 -0.11 -0.04 -0.11 -0.26 -0.02 0.11 22 1 0.20 0.01 -0.15 -0.07 0.20 -0.12 -0.21 0.12 0.09 23 1 -0.19 -0.07 0.10 -0.17 -0.04 -0.21 -0.39 -0.03 0.14 4 5 6 A A A Frequencies -- 135.7150 161.6154 181.6126 Red. masses -- 8.0337 6.4337 13.9103 Frc consts -- 0.0872 0.0990 0.2703 IR Inten -- 5.6966 0.2088 1.0038 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.01 0.02 0.07 0.08 0.07 0.12 0.01 -0.05 2 6 -0.04 0.00 0.18 -0.07 0.18 0.10 -0.01 0.00 0.08 3 6 -0.04 0.00 0.18 0.07 0.18 -0.10 -0.01 0.00 0.08 4 6 0.12 0.01 0.02 -0.07 0.08 -0.07 0.12 -0.01 -0.05 5 1 -0.05 -0.02 0.17 0.07 0.22 0.08 -0.10 0.01 0.12 6 1 -0.05 0.02 0.17 -0.07 0.22 -0.08 -0.10 -0.01 0.12 7 8 0.29 0.02 -0.18 -0.21 0.05 0.00 -0.18 -0.05 0.25 8 8 0.29 -0.02 -0.18 0.21 0.05 0.00 -0.18 0.05 0.25 9 8 0.14 0.00 0.01 0.00 0.05 0.00 0.58 0.00 -0.52 10 1 -0.17 0.01 0.04 0.16 -0.14 -0.17 -0.05 -0.01 -0.01 11 6 -0.15 0.00 0.03 0.19 -0.14 -0.17 -0.06 -0.01 -0.01 12 6 -0.25 0.00 0.05 0.00 -0.06 -0.06 -0.11 0.00 0.00 13 6 -0.08 0.00 -0.05 0.07 -0.13 -0.08 -0.05 0.00 -0.03 14 1 -0.26 -0.01 0.10 -0.06 -0.05 0.07 -0.11 0.01 0.01 15 1 -0.28 0.00 0.01 -0.13 -0.02 -0.22 -0.12 0.00 -0.01 16 6 -0.25 0.00 0.05 0.00 -0.06 0.06 -0.11 0.00 0.00 17 6 -0.08 0.00 -0.05 -0.07 -0.13 0.08 -0.05 0.00 -0.03 18 1 -0.02 0.00 -0.09 0.12 -0.16 -0.13 -0.04 0.00 -0.04 19 1 -0.26 0.01 0.10 0.06 -0.05 -0.07 -0.11 -0.01 0.01 20 1 -0.28 0.00 0.01 0.13 -0.02 0.22 -0.12 0.00 -0.01 21 6 -0.16 0.00 0.03 -0.19 -0.14 0.17 -0.06 0.01 -0.01 22 1 -0.02 0.00 -0.09 -0.12 -0.16 0.13 -0.04 0.00 -0.04 23 1 -0.17 -0.01 0.04 -0.16 -0.14 0.17 -0.05 0.01 -0.01 7 8 9 A A A Frequencies -- 223.5088 237.8897 364.2092 Red. masses -- 1.8671 3.7381 3.1222 Frc consts -- 0.0550 0.1246 0.2440 IR Inten -- 0.0025 2.1645 2.9968 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.04 0.00 0.05 0.03 0.00 -0.05 2 6 0.02 0.02 -0.01 0.03 0.00 0.03 0.09 0.01 -0.14 3 6 -0.02 0.02 0.01 0.03 0.00 0.03 0.09 -0.01 -0.14 4 6 -0.01 0.01 0.00 0.04 0.00 0.05 0.03 0.00 -0.05 5 1 0.02 0.02 -0.02 0.06 -0.01 0.01 0.11 0.00 -0.15 6 1 -0.02 0.02 0.02 0.06 0.01 0.01 0.11 0.00 -0.15 7 8 0.00 0.01 -0.04 0.07 0.02 0.06 0.04 0.02 0.05 8 8 0.00 0.01 0.04 0.07 -0.02 0.06 0.04 -0.02 0.05 9 8 0.00 0.00 0.00 0.03 0.00 0.05 -0.05 0.00 -0.02 10 1 -0.07 -0.01 -0.03 -0.11 0.00 -0.11 0.17 -0.03 -0.08 11 6 -0.02 -0.02 -0.02 -0.07 0.00 -0.09 0.11 -0.02 -0.04 12 6 0.16 0.02 -0.06 0.12 0.00 -0.15 -0.14 0.00 0.04 13 6 -0.04 -0.05 0.02 -0.22 0.00 0.07 -0.08 0.00 0.13 14 1 0.32 -0.14 -0.30 0.16 0.01 -0.27 -0.21 -0.01 0.25 15 1 0.41 0.22 0.10 0.22 -0.02 -0.04 -0.32 0.00 -0.15 16 6 -0.16 0.02 0.06 0.12 0.00 -0.15 -0.14 0.00 0.04 17 6 0.04 -0.05 -0.02 -0.22 0.00 0.07 -0.08 0.00 0.13 18 1 -0.09 -0.06 0.06 -0.40 0.00 0.20 -0.22 -0.01 0.22 19 1 -0.32 -0.14 0.30 0.16 -0.01 -0.27 -0.21 0.01 0.25 20 1 -0.41 0.22 -0.10 0.22 0.02 -0.04 -0.32 0.00 -0.15 21 6 0.02 -0.02 0.02 -0.07 0.00 -0.09 0.11 0.02 -0.04 22 1 0.09 -0.06 -0.06 -0.40 0.00 0.20 -0.22 0.01 0.22 23 1 0.07 -0.01 0.03 -0.11 0.00 -0.11 0.17 0.03 -0.08 10 11 12 A A A Frequencies -- 406.8653 414.3000 527.9403 Red. masses -- 9.8465 5.9015 3.6641 Frc consts -- 0.9604 0.5968 0.6017 IR Inten -- 7.9875 0.1985 0.0280 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.02 -0.10 0.13 0.07 -0.11 0.01 0.01 0.02 2 6 -0.18 0.03 -0.09 0.26 -0.02 -0.26 0.02 -0.01 0.01 3 6 -0.18 -0.03 -0.09 -0.26 -0.02 0.26 -0.02 -0.01 -0.01 4 6 -0.07 0.02 -0.10 -0.13 0.07 0.11 -0.01 0.01 -0.02 5 1 -0.24 -0.01 -0.10 0.22 -0.15 -0.34 -0.03 0.02 0.06 6 1 -0.24 0.01 -0.10 -0.22 -0.15 0.34 0.03 0.02 -0.06 7 8 0.26 0.23 0.26 -0.03 0.05 -0.13 -0.01 0.01 0.00 8 8 0.26 -0.23 0.26 0.03 0.05 0.13 0.01 0.01 0.00 9 8 -0.21 0.00 -0.24 0.00 0.05 0.00 0.00 0.01 0.00 10 1 -0.12 0.01 0.10 0.07 -0.03 0.01 -0.03 -0.03 -0.07 11 6 -0.06 0.00 0.05 -0.02 -0.02 -0.03 -0.01 -0.01 0.14 12 6 0.04 0.00 0.03 -0.03 -0.10 -0.04 0.03 0.12 0.14 13 6 0.06 0.00 -0.08 0.07 0.00 -0.10 0.21 -0.13 -0.03 14 1 0.08 0.00 -0.08 -0.07 -0.06 0.00 0.09 0.06 0.06 15 1 0.12 0.01 0.11 -0.08 -0.12 -0.08 0.12 0.08 0.26 16 6 0.04 0.00 0.03 0.03 -0.10 0.04 -0.03 0.12 -0.14 17 6 0.06 0.00 -0.08 -0.07 0.00 0.10 -0.21 -0.13 0.03 18 1 0.18 0.01 -0.15 0.14 -0.04 -0.18 0.48 -0.07 -0.18 19 1 0.08 0.00 -0.08 0.07 -0.06 0.00 -0.09 0.06 -0.06 20 1 0.12 -0.01 0.11 0.08 -0.12 0.08 -0.12 0.08 -0.26 21 6 -0.06 0.00 0.05 0.02 -0.02 0.03 0.01 -0.01 -0.14 22 1 0.18 -0.01 -0.15 -0.14 -0.04 0.18 -0.48 -0.07 0.18 23 1 -0.12 -0.01 0.10 -0.07 -0.03 -0.01 0.03 -0.03 0.07 13 14 15 A A A Frequencies -- 559.1767 592.3518 601.3334 Red. masses -- 3.5221 6.2080 4.8691 Frc consts -- 0.6489 1.2834 1.0374 IR Inten -- 0.1522 0.1993 10.0460 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 -0.06 -0.06 -0.07 0.05 0.15 -0.11 0.10 2 6 0.00 -0.06 -0.06 -0.05 -0.02 0.04 0.21 0.12 0.04 3 6 0.00 -0.06 0.06 -0.05 0.02 0.04 -0.21 0.12 -0.04 4 6 -0.03 0.04 0.06 -0.06 0.07 0.05 -0.15 -0.11 -0.10 5 1 -0.04 -0.16 -0.13 -0.07 0.02 0.09 0.40 0.33 0.13 6 1 0.04 -0.16 0.13 -0.07 -0.02 0.09 -0.40 0.33 -0.13 7 8 -0.04 0.00 -0.06 0.00 0.09 -0.02 0.14 0.06 0.12 8 8 0.04 0.00 0.06 0.00 -0.09 -0.02 -0.14 0.06 -0.12 9 8 0.00 0.05 0.00 0.04 0.00 -0.02 0.00 -0.13 0.00 10 1 0.00 -0.05 -0.07 0.04 0.32 -0.09 -0.04 -0.01 0.00 11 6 0.13 -0.06 0.02 0.01 0.33 -0.02 0.05 -0.02 -0.01 12 6 0.01 0.11 0.08 -0.06 0.06 -0.20 0.01 0.03 0.01 13 6 -0.06 -0.08 0.21 0.15 0.03 0.18 -0.02 -0.04 0.07 14 1 -0.06 0.12 0.27 -0.10 -0.04 0.03 -0.03 0.03 0.10 15 1 -0.18 0.07 -0.09 -0.14 -0.12 -0.20 -0.07 0.01 -0.06 16 6 -0.01 0.11 -0.08 -0.06 -0.06 -0.20 -0.01 0.02 -0.01 17 6 0.06 -0.08 -0.21 0.15 -0.03 0.18 0.02 -0.04 -0.07 18 1 -0.21 0.04 0.39 0.04 -0.22 0.08 -0.10 0.00 0.16 19 1 0.06 0.12 -0.27 -0.10 0.04 0.03 0.03 0.03 -0.10 20 1 0.18 0.07 0.09 -0.14 0.12 -0.20 0.07 0.01 0.06 21 6 -0.13 -0.06 -0.02 0.01 -0.33 -0.02 -0.05 -0.02 0.01 22 1 0.21 0.04 -0.39 0.04 0.22 0.08 0.10 0.00 -0.16 23 1 0.00 -0.05 0.07 0.04 -0.32 -0.09 0.04 -0.01 0.00 16 17 18 A A A Frequencies -- 627.5981 708.6724 732.5810 Red. masses -- 9.6967 7.9208 5.8815 Frc consts -- 2.2503 2.3438 1.8597 IR Inten -- 3.0317 26.6611 5.3846 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.35 0.07 -0.09 -0.04 -0.28 -0.29 0.07 0.28 2 6 0.00 -0.05 -0.06 -0.13 0.35 -0.15 0.06 -0.02 -0.07 3 6 0.00 0.05 -0.06 0.13 0.35 0.15 0.06 0.02 -0.07 4 6 -0.03 0.35 0.07 0.09 -0.04 0.28 -0.29 -0.07 0.28 5 1 0.25 0.22 0.07 0.01 0.28 -0.26 0.30 -0.01 -0.16 6 1 0.25 -0.22 0.07 -0.01 0.28 0.26 0.30 0.01 -0.16 7 8 -0.10 0.36 -0.08 0.10 -0.17 0.01 0.09 -0.03 -0.05 8 8 -0.10 -0.36 -0.08 -0.10 -0.17 -0.01 0.09 0.03 -0.05 9 8 0.21 0.00 0.12 0.00 -0.11 0.00 0.08 0.00 -0.19 10 1 0.13 -0.14 -0.05 -0.15 0.04 0.08 0.22 -0.08 -0.15 11 6 0.02 -0.13 -0.01 0.03 0.01 0.01 0.00 -0.04 -0.01 12 6 0.02 -0.02 0.06 0.01 0.00 0.01 0.03 0.01 0.02 13 6 -0.06 0.00 -0.03 0.05 -0.04 0.01 -0.04 0.01 0.02 14 1 0.01 0.05 0.03 -0.02 0.00 0.09 -0.01 0.06 0.06 15 1 0.01 0.03 0.03 -0.06 -0.01 -0.05 -0.02 -0.03 -0.02 16 6 0.02 0.02 0.06 -0.01 0.00 -0.01 0.03 -0.01 0.02 17 6 -0.06 0.00 -0.03 -0.05 -0.04 -0.01 -0.04 -0.01 0.02 18 1 0.04 0.07 -0.05 0.07 -0.01 0.01 0.23 -0.01 -0.18 19 1 0.01 -0.05 0.03 0.02 0.00 -0.09 -0.01 -0.06 0.06 20 1 0.00 -0.03 0.03 0.06 -0.01 0.05 -0.02 0.03 -0.02 21 6 0.02 0.13 -0.01 -0.03 0.01 -0.01 0.00 0.04 -0.01 22 1 0.04 -0.07 -0.05 -0.07 -0.01 -0.01 0.23 0.01 -0.18 23 1 0.13 0.14 -0.05 0.16 0.04 -0.08 0.22 0.08 -0.15 19 20 21 A A A Frequencies -- 744.2246 764.9957 827.1382 Red. masses -- 1.1988 7.0354 1.3153 Frc consts -- 0.3912 2.4258 0.5302 IR Inten -- 54.3719 5.6993 9.2490 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.02 0.36 -0.04 -0.26 0.01 0.00 -0.01 2 6 -0.01 -0.01 0.02 -0.12 -0.03 0.18 -0.02 0.02 -0.01 3 6 -0.01 0.01 0.02 0.12 -0.03 -0.18 -0.02 -0.02 -0.01 4 6 0.03 0.00 -0.02 -0.36 -0.04 0.27 0.01 0.00 -0.01 5 1 -0.19 0.01 0.10 -0.30 -0.07 0.23 0.33 -0.08 -0.22 6 1 -0.19 -0.01 0.10 0.30 -0.07 -0.23 0.32 0.08 -0.22 7 8 0.00 0.00 0.01 0.07 0.05 -0.07 0.00 0.00 0.00 8 8 0.00 0.00 0.01 -0.07 0.05 0.07 0.00 0.00 0.00 9 8 -0.02 0.00 0.02 0.00 0.00 0.00 0.01 0.00 0.01 10 1 0.38 -0.09 -0.23 0.14 -0.05 -0.05 0.02 0.06 -0.08 11 6 0.00 -0.02 0.00 -0.03 -0.03 0.01 0.01 0.06 -0.03 12 6 -0.01 0.01 -0.02 -0.04 0.01 0.02 -0.05 0.04 0.06 13 6 -0.05 0.01 0.05 -0.04 0.03 -0.03 -0.01 0.00 0.00 14 1 0.02 -0.01 -0.07 0.01 0.02 -0.14 0.15 -0.21 -0.20 15 1 0.04 0.01 0.03 0.05 0.00 0.12 0.24 0.28 0.25 16 6 -0.01 -0.01 -0.02 0.04 0.01 -0.02 -0.05 -0.04 0.06 17 6 -0.05 -0.01 0.05 0.04 0.03 0.03 -0.01 0.00 0.00 18 1 0.37 -0.07 -0.30 0.06 -0.02 -0.13 0.01 -0.07 -0.07 19 1 0.02 0.01 -0.07 -0.01 0.02 0.14 0.15 0.21 -0.20 20 1 0.04 -0.01 0.03 -0.05 0.00 -0.12 0.24 -0.28 0.25 21 6 0.00 0.02 0.00 0.03 -0.03 -0.01 0.01 -0.06 -0.03 22 1 0.37 0.07 -0.30 -0.06 -0.02 0.13 0.01 0.07 -0.07 23 1 0.38 0.09 -0.23 -0.14 -0.05 0.05 0.02 -0.06 -0.08 22 23 24 A A A Frequencies -- 838.1642 838.5775 873.7221 Red. masses -- 2.4898 1.6046 1.4833 Frc consts -- 1.0306 0.6648 0.6671 IR Inten -- 0.5283 0.6054 8.0481 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 0.04 -0.02 0.00 0.03 0.01 -0.02 2 6 -0.01 0.00 0.00 -0.04 -0.03 0.03 -0.07 0.02 -0.04 3 6 -0.01 0.00 0.00 0.04 -0.03 -0.03 -0.07 -0.02 -0.04 4 6 0.02 0.00 -0.02 -0.04 -0.02 0.00 0.03 -0.01 -0.02 5 1 0.04 -0.03 -0.04 0.10 -0.08 -0.07 0.35 -0.10 -0.30 6 1 0.04 0.03 -0.04 -0.10 -0.08 0.07 0.35 0.10 -0.30 7 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.02 0.01 9 8 0.00 0.00 0.01 0.00 0.04 0.00 0.05 0.00 0.06 10 1 0.00 0.08 -0.27 -0.50 0.17 0.26 -0.17 0.01 0.15 11 6 -0.03 0.09 -0.06 0.02 0.08 -0.01 -0.01 -0.02 0.04 12 6 0.10 0.16 0.12 0.03 -0.03 -0.05 0.02 -0.03 -0.05 13 6 -0.05 0.01 -0.05 0.10 -0.04 -0.01 -0.02 -0.01 0.04 14 1 -0.08 0.43 0.31 -0.02 -0.03 0.10 -0.08 0.10 0.08 15 1 -0.19 -0.13 -0.04 -0.07 -0.04 -0.15 -0.11 -0.18 -0.12 16 6 0.10 -0.16 0.12 -0.03 -0.03 0.05 0.02 0.03 -0.05 17 6 -0.05 -0.01 -0.05 -0.10 -0.04 0.01 -0.02 0.01 0.04 18 1 -0.02 -0.04 -0.11 -0.16 0.01 0.20 0.28 -0.04 -0.19 19 1 -0.08 -0.42 0.31 0.02 -0.03 -0.10 -0.08 -0.10 0.08 20 1 -0.19 0.13 -0.04 0.07 -0.04 0.15 -0.11 0.18 -0.12 21 6 -0.03 -0.10 -0.06 -0.02 0.08 0.01 -0.01 0.02 0.04 22 1 -0.03 0.04 -0.10 0.16 0.01 -0.20 0.28 0.04 -0.19 23 1 -0.01 -0.08 -0.27 0.50 0.17 -0.27 -0.17 -0.01 0.15 25 26 27 A A A Frequencies -- 893.1322 897.7961 910.4993 Red. masses -- 3.7290 3.8559 2.7039 Frc consts -- 1.7526 1.8312 1.3207 IR Inten -- 2.8090 101.9848 17.1763 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 -0.05 -0.04 0.12 -0.04 0.01 0.05 0.01 2 6 0.15 -0.01 0.19 0.01 -0.03 -0.02 -0.06 -0.01 -0.02 3 6 0.15 0.01 0.19 -0.01 -0.03 0.02 0.06 -0.01 0.02 4 6 0.02 0.05 -0.05 0.04 0.12 0.04 -0.01 0.05 -0.01 5 1 0.54 -0.22 -0.10 -0.46 0.01 0.18 0.16 -0.18 -0.23 6 1 0.53 0.22 -0.10 0.46 0.01 -0.19 -0.16 -0.18 0.23 7 8 -0.04 0.05 -0.02 -0.01 0.10 0.00 0.00 0.06 0.00 8 8 -0.04 -0.05 -0.02 0.01 0.10 0.00 0.00 0.06 0.00 9 8 -0.20 0.00 -0.18 0.00 -0.34 0.00 0.00 -0.18 0.00 10 1 -0.03 -0.01 0.05 -0.09 -0.02 0.13 -0.01 0.10 -0.19 11 6 -0.02 -0.01 0.03 0.00 -0.04 0.04 0.02 0.10 -0.08 12 6 0.01 -0.02 -0.03 0.01 0.01 -0.11 0.02 -0.03 0.14 13 6 -0.02 0.00 0.02 0.06 0.00 0.03 -0.05 -0.03 -0.04 14 1 -0.04 0.07 0.02 -0.06 0.12 -0.04 0.09 -0.24 0.21 15 1 -0.05 -0.10 -0.05 -0.08 0.09 -0.24 0.06 -0.16 0.24 16 6 0.01 0.02 -0.03 -0.01 0.01 0.11 -0.02 -0.03 -0.14 17 6 -0.02 0.00 0.02 -0.06 0.00 -0.03 0.05 -0.03 0.04 18 1 0.12 -0.01 -0.08 0.08 0.12 0.10 -0.15 -0.21 -0.10 19 1 -0.04 -0.07 0.02 0.06 0.12 0.04 -0.09 -0.24 -0.21 20 1 -0.05 0.10 -0.05 0.08 0.09 0.24 -0.06 -0.16 -0.24 21 6 -0.02 0.01 0.03 0.00 -0.04 -0.04 -0.02 0.10 0.08 22 1 0.12 0.01 -0.08 -0.08 0.12 -0.10 0.15 -0.21 0.10 23 1 -0.03 0.01 0.05 0.09 -0.02 -0.13 0.01 0.10 0.19 28 29 30 A A A Frequencies -- 957.0070 981.1158 985.6505 Red. masses -- 1.4993 1.7824 1.3184 Frc consts -- 0.8091 1.0109 0.7547 IR Inten -- 2.9281 8.9259 1.2103 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.04 0.01 0.00 0.00 0.00 0.01 -0.01 2 6 -0.08 0.01 -0.01 -0.01 0.00 0.01 -0.03 -0.01 0.01 3 6 0.08 0.01 0.01 0.01 0.00 -0.01 -0.03 0.01 0.01 4 6 -0.03 0.00 -0.04 -0.01 0.00 0.00 0.00 -0.01 -0.01 5 1 0.42 -0.22 -0.38 0.05 -0.04 -0.04 0.12 -0.17 -0.17 6 1 -0.42 -0.22 0.38 -0.05 -0.04 0.04 0.12 0.17 -0.17 7 8 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.01 8 8 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.01 9 8 0.00 -0.04 0.00 0.00 0.01 0.00 0.02 0.00 0.02 10 1 -0.05 -0.06 0.15 -0.02 0.09 -0.05 0.52 -0.06 -0.10 11 6 -0.01 -0.08 0.04 0.00 0.09 0.00 -0.04 0.03 0.06 12 6 -0.04 0.02 -0.02 0.01 -0.03 -0.07 0.01 -0.05 -0.01 13 6 -0.01 0.03 0.01 -0.04 -0.04 0.13 0.01 0.04 -0.05 14 1 -0.01 0.11 -0.18 -0.03 -0.04 0.05 -0.02 0.00 0.02 15 1 0.04 0.10 0.03 -0.04 -0.07 -0.12 -0.01 -0.18 0.03 16 6 0.04 0.02 0.02 -0.01 -0.03 0.07 0.01 0.05 -0.01 17 6 0.01 0.03 -0.01 0.04 -0.04 -0.13 0.01 -0.04 -0.05 18 1 0.12 0.11 -0.03 0.54 -0.12 -0.34 -0.23 0.11 0.16 19 1 0.01 0.11 0.18 0.03 -0.04 -0.05 -0.02 0.00 0.02 20 1 -0.04 0.10 -0.03 0.04 -0.07 0.12 -0.01 0.18 0.03 21 6 0.01 -0.08 -0.04 0.00 0.09 0.00 -0.04 -0.03 0.06 22 1 -0.12 0.11 0.03 -0.54 -0.12 0.34 -0.23 -0.11 0.16 23 1 0.05 -0.06 -0.15 0.02 0.09 0.05 0.52 0.06 -0.10 31 32 33 A A A Frequencies -- 1023.5525 1026.6000 1054.1503 Red. masses -- 1.6776 2.5319 1.8296 Frc consts -- 1.0355 1.5722 1.1979 IR Inten -- 3.3618 5.1292 5.8494 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.01 2 6 0.03 -0.01 0.00 -0.02 -0.02 0.01 0.02 0.00 -0.03 3 6 -0.03 -0.01 0.00 -0.02 0.02 0.01 -0.02 0.00 0.03 4 6 0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 -0.01 5 1 -0.08 0.06 0.10 0.05 -0.17 -0.14 -0.20 0.03 0.07 6 1 0.08 0.06 -0.10 0.05 0.17 -0.14 0.20 0.03 -0.07 7 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 10 1 -0.47 0.01 0.29 -0.03 -0.17 -0.33 -0.21 0.07 0.11 11 6 0.04 -0.08 -0.04 -0.06 -0.12 0.03 0.08 0.02 -0.06 12 6 0.05 0.03 0.07 -0.03 0.14 -0.06 -0.15 -0.01 0.01 13 6 -0.08 0.06 -0.04 0.11 -0.09 0.05 0.02 -0.01 0.05 14 1 0.03 0.02 0.14 -0.04 0.31 -0.25 0.04 -0.12 -0.39 15 1 -0.04 0.03 -0.03 0.00 0.14 -0.02 0.22 0.06 0.36 16 6 -0.05 0.03 -0.07 -0.03 -0.14 -0.06 0.15 -0.01 -0.01 17 6 0.08 0.06 0.04 0.11 0.09 0.05 -0.02 -0.01 -0.05 18 1 0.19 -0.03 -0.29 -0.08 -0.04 0.24 0.05 0.00 0.03 19 1 -0.03 0.02 -0.14 -0.04 -0.31 -0.25 -0.04 -0.12 0.39 20 1 0.04 0.03 0.03 0.00 -0.14 -0.02 -0.22 0.06 -0.36 21 6 -0.04 -0.08 0.04 -0.06 0.12 0.03 -0.08 0.02 0.06 22 1 -0.19 -0.03 0.29 -0.08 0.04 0.24 -0.05 0.00 -0.03 23 1 0.47 0.01 -0.29 -0.03 0.17 -0.33 0.21 0.07 -0.11 34 35 36 A A A Frequencies -- 1068.8628 1074.9238 1114.3234 Red. masses -- 1.2652 2.3393 1.7271 Frc consts -- 0.8516 1.5925 1.2635 IR Inten -- 9.0301 17.8889 0.9176 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.01 -0.10 0.08 -0.13 0.00 0.00 0.00 2 6 -0.02 0.08 -0.02 0.07 -0.06 0.13 0.00 0.00 0.00 3 6 -0.02 -0.08 -0.02 -0.07 -0.06 -0.13 0.00 0.00 0.00 4 6 0.03 0.01 0.01 0.10 0.08 0.13 0.00 0.00 0.00 5 1 0.29 0.56 0.23 0.60 0.20 0.14 -0.01 -0.02 -0.01 6 1 0.29 -0.56 0.23 -0.60 0.20 -0.14 -0.01 0.02 -0.01 7 8 0.00 -0.02 0.00 -0.01 -0.02 -0.02 0.00 0.00 0.00 8 8 0.00 0.02 0.00 0.01 -0.02 0.02 0.00 0.00 0.00 9 8 -0.03 0.00 -0.03 0.00 -0.02 0.00 0.00 0.00 0.00 10 1 0.13 -0.02 -0.03 -0.03 0.01 -0.02 0.08 0.04 0.35 11 6 -0.01 0.00 0.03 0.01 0.00 -0.01 0.05 0.01 0.06 12 6 -0.01 0.02 -0.02 -0.03 0.00 0.00 -0.02 0.11 -0.05 13 6 0.01 -0.01 -0.01 0.01 0.00 0.02 -0.05 0.10 -0.03 14 1 -0.02 0.09 -0.06 0.01 -0.04 -0.08 -0.01 0.15 -0.12 15 1 0.01 -0.06 0.03 0.05 0.02 0.07 -0.01 0.27 -0.11 16 6 -0.01 -0.02 -0.02 0.03 0.00 0.00 -0.02 -0.11 -0.05 17 6 0.01 0.01 -0.01 -0.01 0.00 -0.02 -0.05 -0.10 -0.03 18 1 -0.04 -0.02 0.03 0.01 0.02 0.04 0.14 0.44 0.07 19 1 -0.02 -0.09 -0.06 -0.01 -0.04 0.08 -0.01 -0.15 -0.12 20 1 0.01 0.06 0.03 -0.05 0.02 -0.07 -0.01 -0.27 -0.11 21 6 -0.01 0.00 0.03 -0.01 0.00 0.01 0.05 -0.01 0.06 22 1 -0.04 0.02 0.03 -0.01 0.02 -0.04 0.14 -0.44 0.07 23 1 0.13 0.02 -0.03 0.03 0.01 0.02 0.08 -0.04 0.35 37 38 39 A A A Frequencies -- 1181.4703 1186.6337 1233.3296 Red. masses -- 1.1873 1.0487 1.1279 Frc consts -- 0.9764 0.8700 1.0108 IR Inten -- 0.6778 2.1385 7.9025 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 -0.02 2 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 3 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 4 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 -0.02 5 1 0.02 0.02 0.01 0.07 0.06 0.02 0.07 0.04 0.02 6 1 -0.02 0.02 -0.01 0.07 -0.06 0.02 0.07 -0.04 0.02 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 10 1 0.28 0.05 0.47 -0.16 -0.02 -0.36 0.12 -0.03 0.05 11 6 0.05 0.03 0.05 -0.02 0.00 -0.01 -0.04 -0.01 0.02 12 6 -0.01 0.01 -0.01 0.01 -0.01 0.00 0.04 0.01 0.00 13 6 -0.02 -0.03 -0.02 0.01 0.02 0.01 0.00 -0.02 -0.01 14 1 -0.01 0.05 -0.04 0.05 -0.27 0.19 0.06 -0.22 0.21 15 1 0.00 0.11 -0.04 -0.02 0.00 -0.04 -0.11 0.43 -0.36 16 6 0.01 0.01 0.01 0.01 0.01 0.00 0.04 -0.01 0.00 17 6 0.02 -0.03 0.02 0.01 -0.02 0.01 0.00 0.02 -0.01 18 1 -0.17 -0.35 -0.15 0.18 0.40 0.16 -0.08 -0.19 -0.07 19 1 0.01 0.05 0.04 0.05 0.27 0.19 0.06 0.22 0.21 20 1 0.00 0.11 0.04 -0.02 0.00 -0.04 -0.11 -0.43 -0.36 21 6 -0.05 0.03 -0.05 -0.02 0.00 -0.01 -0.04 0.01 0.02 22 1 0.17 -0.35 0.15 0.18 -0.40 0.16 -0.08 0.19 -0.07 23 1 -0.28 0.05 -0.47 -0.16 0.02 -0.36 0.12 0.03 0.05 40 41 42 A A A Frequencies -- 1267.6205 1288.9907 1317.1370 Red. masses -- 7.3455 1.0896 2.0470 Frc consts -- 6.9543 1.0667 2.0923 IR Inten -- 296.3259 1.8974 7.0250 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 -0.17 0.28 0.00 0.00 0.00 -0.02 0.02 -0.04 2 6 -0.13 -0.08 -0.10 0.00 0.00 -0.01 -0.01 -0.03 0.02 3 6 -0.13 0.08 -0.10 0.00 0.00 0.01 -0.01 0.03 0.02 4 6 0.29 0.17 0.28 0.00 0.00 0.00 -0.02 -0.02 -0.04 5 1 -0.15 -0.21 -0.21 0.01 0.03 0.02 0.12 0.08 0.06 6 1 -0.15 0.21 -0.21 -0.01 0.03 -0.02 0.12 -0.08 0.06 7 8 -0.03 -0.08 -0.03 0.00 0.00 0.00 0.01 0.00 0.01 8 8 -0.03 0.08 -0.03 0.00 0.00 0.00 0.01 0.00 0.01 9 8 -0.18 0.00 -0.18 0.00 0.00 0.00 0.01 0.00 0.02 10 1 0.10 -0.02 0.08 0.00 0.01 0.03 0.04 0.01 -0.01 11 6 -0.04 -0.01 -0.04 0.02 0.00 -0.01 -0.05 0.02 -0.10 12 6 0.02 -0.03 0.02 0.05 0.00 -0.01 0.01 -0.12 0.08 13 6 0.03 0.02 0.01 0.00 0.00 0.01 0.05 0.06 0.05 14 1 -0.01 0.04 0.03 -0.07 0.43 -0.15 -0.08 0.42 -0.30 15 1 -0.02 0.27 -0.16 0.04 -0.48 0.21 -0.05 0.28 -0.19 16 6 0.02 0.03 0.02 -0.05 0.00 0.01 0.01 0.12 0.08 17 6 0.03 -0.02 0.01 0.00 0.00 -0.01 0.05 -0.06 0.05 18 1 -0.03 -0.03 0.02 -0.02 -0.03 0.00 0.09 0.14 0.09 19 1 -0.01 -0.04 0.03 0.07 0.43 0.16 -0.08 -0.42 -0.30 20 1 -0.02 -0.27 -0.16 -0.04 -0.48 -0.21 -0.05 -0.28 -0.19 21 6 -0.04 0.01 -0.04 -0.02 0.00 0.01 -0.05 -0.02 -0.10 22 1 -0.03 0.03 0.02 0.02 -0.03 0.00 0.09 -0.14 0.09 23 1 0.10 0.02 0.08 0.00 0.01 -0.03 0.04 -0.01 -0.01 43 44 45 A A A Frequencies -- 1342.3474 1369.9509 1405.9396 Red. masses -- 1.7266 1.3203 1.5944 Frc consts -- 1.8330 1.4600 1.8569 IR Inten -- 1.3403 1.0251 2.1879 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.10 -0.07 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 -0.07 0.12 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.23 0.58 0.26 0.00 -0.01 0.00 0.02 0.00 -0.01 6 1 -0.23 0.58 -0.26 0.00 -0.01 0.00 -0.02 0.00 0.01 7 8 -0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.02 0.16 -0.01 0.29 -0.20 -0.05 -0.30 11 6 -0.01 0.00 0.00 -0.02 -0.01 -0.03 0.04 -0.04 0.09 12 6 0.00 0.00 0.00 -0.01 0.08 -0.06 -0.03 0.05 -0.09 13 6 -0.01 0.00 0.00 -0.02 -0.03 -0.02 0.01 0.06 0.00 14 1 0.01 -0.04 0.01 0.06 -0.34 0.23 0.01 -0.24 0.14 15 1 -0.01 0.03 -0.02 0.04 -0.30 0.18 0.05 -0.19 0.11 16 6 0.00 0.00 0.00 0.01 0.08 0.06 0.03 0.05 0.09 17 6 0.01 0.00 0.00 0.02 -0.03 0.02 -0.01 0.06 0.00 18 1 0.02 0.03 0.00 0.11 0.24 0.09 -0.20 -0.38 -0.15 19 1 -0.01 -0.04 -0.01 -0.06 -0.34 -0.23 -0.01 -0.24 -0.14 20 1 0.01 0.03 0.02 -0.04 -0.30 -0.18 -0.05 -0.19 -0.11 21 6 0.01 0.00 0.00 0.02 -0.01 0.03 -0.04 -0.04 -0.09 22 1 -0.02 0.03 0.00 -0.11 0.24 -0.09 0.20 -0.38 0.15 23 1 0.00 0.00 0.02 -0.16 -0.01 -0.29 0.20 -0.05 0.30 46 47 48 A A A Frequencies -- 1430.3312 1479.2795 1523.9929 Red. masses -- 2.9881 1.9502 1.1303 Frc consts -- 3.6018 2.5144 1.5468 IR Inten -- 19.7660 3.0391 8.9405 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.05 0.25 0.00 -0.01 -0.08 -0.01 0.00 0.00 0.00 3 6 0.05 -0.25 0.00 -0.01 0.08 -0.01 0.00 0.00 0.00 4 6 0.01 0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.32 -0.17 -0.22 0.07 0.03 0.06 0.00 0.00 0.00 6 1 -0.32 0.17 -0.22 0.07 -0.03 0.06 0.00 0.00 0.00 7 8 -0.02 0.02 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 8 8 -0.02 -0.02 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 9 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.03 0.03 -0.27 -0.30 0.01 -0.44 0.02 -0.01 0.03 11 6 0.01 0.06 0.07 0.09 0.01 0.13 -0.02 -0.01 -0.01 12 6 0.01 -0.07 0.01 -0.01 -0.04 -0.02 0.01 0.04 0.04 13 6 -0.03 -0.07 -0.02 -0.03 0.08 -0.04 0.03 0.02 0.02 14 1 -0.06 0.20 -0.13 -0.05 0.15 -0.14 0.25 -0.22 -0.38 15 1 -0.02 0.23 -0.16 0.00 0.12 -0.09 -0.35 -0.23 -0.23 16 6 0.01 0.07 0.01 -0.01 0.04 -0.02 -0.01 0.04 -0.04 17 6 -0.03 0.07 -0.02 -0.03 -0.08 -0.04 -0.03 0.02 -0.02 18 1 0.07 0.10 0.02 -0.18 -0.20 -0.16 -0.02 -0.09 -0.02 19 1 -0.06 -0.20 -0.13 -0.05 -0.15 -0.14 -0.25 -0.22 0.38 20 1 -0.02 -0.23 -0.16 0.00 -0.12 -0.09 0.35 -0.23 0.23 21 6 0.01 -0.06 0.07 0.09 -0.01 0.13 0.02 -0.01 0.01 22 1 0.07 -0.10 0.02 -0.18 0.20 -0.16 0.02 -0.09 0.02 23 1 -0.03 -0.03 -0.27 -0.30 -0.01 -0.44 -0.02 -0.01 -0.03 49 50 51 A A A Frequencies -- 1535.6661 1557.5572 1589.3984 Red. masses -- 1.8655 1.6740 3.1804 Frc consts -- 2.5920 2.3927 4.7337 IR Inten -- 8.6047 0.7862 10.4971 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 2 6 0.00 0.08 0.01 0.00 0.07 0.01 -0.01 0.00 0.00 3 6 0.00 -0.08 0.01 0.00 -0.07 0.01 0.01 0.00 0.00 4 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 5 1 -0.04 -0.03 -0.08 -0.02 -0.02 -0.06 0.02 0.01 0.00 6 1 -0.04 0.03 -0.08 -0.02 0.02 -0.06 -0.02 0.01 0.00 7 8 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 8 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.06 -0.05 -0.02 -0.04 -0.06 -0.02 0.13 -0.09 0.23 11 6 -0.02 -0.05 -0.02 -0.02 -0.05 -0.03 -0.13 -0.07 -0.15 12 6 0.01 0.05 0.04 -0.01 0.00 -0.05 0.02 0.00 0.02 13 6 0.04 0.15 0.03 0.04 0.13 0.03 0.14 0.11 0.14 14 1 0.23 -0.24 -0.31 -0.21 0.13 0.42 -0.09 0.04 0.28 15 1 -0.31 -0.26 -0.18 0.32 0.15 0.25 0.15 0.10 0.11 16 6 0.01 -0.05 0.04 -0.01 0.00 -0.05 -0.02 0.00 -0.02 17 6 0.04 -0.15 0.03 0.04 -0.13 0.03 -0.14 0.11 -0.14 18 1 -0.12 -0.15 -0.08 -0.10 -0.13 -0.06 -0.09 -0.42 -0.04 19 1 0.23 0.24 -0.31 -0.21 -0.13 0.42 0.09 0.04 -0.28 20 1 -0.31 0.26 -0.18 0.32 -0.15 0.25 -0.15 0.10 -0.11 21 6 -0.02 0.05 -0.02 -0.03 0.05 -0.03 0.13 -0.07 0.15 22 1 -0.12 0.15 -0.08 -0.10 0.13 -0.06 0.09 -0.42 0.04 23 1 -0.06 0.05 -0.02 -0.04 0.06 -0.02 -0.13 -0.09 -0.23 52 53 54 A A A Frequencies -- 1846.9140 1905.2644 3035.2774 Red. masses -- 12.7125 12.5293 1.0748 Frc consts -- 25.5491 26.7971 5.8340 IR Inten -- 555.1049 253.5497 11.6356 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.50 0.17 0.21 0.53 0.15 0.00 0.00 0.00 2 6 -0.03 -0.05 -0.03 -0.03 -0.04 -0.02 0.00 0.00 0.00 3 6 0.03 -0.05 0.03 -0.03 0.04 -0.02 0.00 0.00 0.00 4 6 -0.23 0.50 -0.17 0.21 -0.53 0.15 0.00 0.00 0.00 5 1 0.04 0.11 0.05 0.06 0.12 0.03 0.00 0.00 0.00 6 1 -0.04 0.11 -0.05 0.06 -0.12 0.03 0.00 0.00 0.00 7 8 0.13 -0.34 0.09 -0.12 0.32 -0.08 0.00 0.00 0.00 8 8 -0.13 -0.34 -0.09 -0.12 -0.32 -0.08 0.00 0.00 0.00 9 8 0.00 0.00 0.00 -0.03 0.00 -0.03 0.00 0.00 0.00 10 1 0.04 0.00 0.00 0.03 0.00 -0.01 0.00 0.01 0.00 11 6 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.04 13 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.02 -0.03 -0.01 0.03 -0.02 -0.11 -0.04 -0.02 15 1 -0.02 0.00 -0.02 -0.01 0.02 -0.01 0.48 -0.22 -0.45 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 -0.04 17 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 19 1 -0.01 0.02 0.03 -0.01 -0.03 -0.02 0.11 -0.04 0.02 20 1 0.02 0.00 0.02 -0.01 -0.02 -0.01 -0.48 -0.22 0.45 21 6 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 22 1 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 23 1 -0.04 0.00 0.00 0.03 0.00 -0.01 0.00 0.01 0.00 55 56 57 A A A Frequencies -- 3052.4380 3102.2210 3115.4921 Red. masses -- 1.0708 1.0903 1.0930 Frc consts -- 5.8781 6.1823 6.2504 IR Inten -- 28.7510 3.3871 9.6782 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.03 -0.02 -0.04 -0.06 -0.02 -0.01 -0.06 -0.02 -0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.17 0.06 0.04 0.62 0.25 0.21 0.60 0.25 0.21 15 1 -0.47 0.21 0.44 0.06 -0.04 -0.07 0.11 -0.06 -0.12 16 6 0.03 0.02 -0.04 0.06 -0.02 0.01 -0.06 0.02 -0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.17 -0.06 0.04 -0.61 0.25 -0.21 0.60 -0.25 0.21 20 1 -0.48 -0.21 0.44 -0.06 -0.04 0.07 0.11 0.06 -0.12 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 58 59 60 A A A Frequencies -- 3173.7283 3184.7642 3195.1914 Red. masses -- 1.0851 1.0884 1.0927 Frc consts -- 6.4398 6.5045 6.5727 IR Inten -- 1.0038 7.1592 15.7774 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.03 0.29 -0.03 0.06 0.50 -0.05 0.08 0.63 -0.06 11 6 0.00 -0.02 0.00 0.00 -0.04 0.00 -0.01 -0.06 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.03 0.03 -0.04 -0.02 0.02 -0.03 0.01 -0.01 0.02 14 1 0.01 0.00 0.00 0.02 0.01 0.01 0.02 0.01 0.01 15 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.03 0.03 0.04 -0.02 -0.02 -0.03 -0.01 -0.01 -0.02 18 1 0.32 -0.32 0.46 0.24 -0.24 0.34 -0.15 0.14 -0.21 19 1 -0.01 0.00 0.00 0.02 -0.01 0.01 -0.02 0.01 -0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 21 6 0.00 -0.02 0.00 0.00 0.04 0.00 0.01 -0.06 0.00 22 1 -0.32 -0.32 -0.46 0.24 0.24 0.34 0.15 0.14 0.21 23 1 -0.03 0.29 0.03 0.06 -0.51 -0.05 -0.08 0.63 0.06 61 62 63 A A A Frequencies -- 3201.7484 3266.1174 3279.2442 Red. masses -- 1.0972 1.0897 1.0988 Frc consts -- 6.6270 6.8488 6.9616 IR Inten -- 13.4462 1.4631 0.0039 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 -0.02 0.04 -0.05 -0.02 0.04 -0.05 3 6 0.00 0.00 0.00 0.02 0.04 0.05 -0.02 -0.04 -0.05 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.20 -0.42 0.53 0.20 -0.42 0.53 6 1 0.00 0.00 0.00 -0.20 -0.42 -0.53 0.20 0.42 0.53 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.06 0.48 -0.05 0.00 -0.01 0.00 0.00 -0.01 0.00 11 6 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.02 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.02 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.25 0.25 -0.36 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.25 -0.25 -0.36 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.06 -0.48 -0.05 0.00 -0.01 0.00 0.00 0.01 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 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 -- 1509.141762104.348402731.96776 X 1.00000 0.00000 -0.00014 Y 0.00000 1.00000 0.00000 Z 0.00014 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05739 0.04116 0.03170 Rotational constants (GHZ): 1.19587 0.85762 0.66060 1 imaginary frequencies ignored. Zero-point vibrational energy 475995.0 (Joules/Mol) 113.76554 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.54 156.97 195.26 232.53 261.30 (Kelvin) 321.58 342.27 524.02 585.39 596.08 759.59 804.53 852.26 865.18 902.97 1019.62 1054.02 1070.77 1100.66 1190.07 1205.93 1206.52 1257.09 1285.02 1291.73 1310.00 1376.92 1411.60 1418.13 1472.66 1477.05 1516.69 1537.85 1546.57 1603.26 1699.87 1707.30 1774.48 1823.82 1854.57 1895.06 1931.34 1971.05 2022.83 2057.93 2128.35 2192.68 2209.48 2240.97 2286.79 2657.29 2741.25 4367.08 4391.77 4463.40 4482.49 4566.28 4582.16 4597.16 4606.60 4699.21 4718.10 Zero-point correction= 0.181297 (Hartree/Particle) Thermal correction to Energy= 0.191648 Thermal correction to Enthalpy= 0.192592 Thermal correction to Gibbs Free Energy= 0.145045 Sum of electronic and zero-point Energies= -612.498014 Sum of electronic and thermal Energies= -612.487663 Sum of electronic and thermal Enthalpies= -612.486719 Sum of electronic and thermal Free Energies= -612.534266 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 120.261 40.806 100.072 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.540 Vibrational 118.484 34.844 28.094 Vibration 1 0.596 1.976 4.695 Vibration 2 0.606 1.942 3.285 Vibration 3 0.614 1.918 2.863 Vibration 4 0.622 1.889 2.531 Vibration 5 0.630 1.865 2.312 Vibration 6 0.649 1.805 1.930 Vibration 7 0.656 1.783 1.819 Vibration 8 0.738 1.546 1.104 Vibration 9 0.772 1.455 0.938 Vibration 10 0.778 1.439 0.912 Vibration 11 0.883 1.188 0.592 Vibration 12 0.915 1.120 0.525 Vibration 13 0.950 1.048 0.463 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.192364D-66 -66.715877 -153.618984 Total V=0 0.472874D+17 16.674745 38.395020 Vib (Bot) 0.195344D-80 -80.709201 -185.839802 Vib (Bot) 1 0.388444D+01 0.589329 1.356979 Vib (Bot) 2 0.187760D+01 0.273603 0.629993 Vib (Bot) 3 0.149996D+01 0.176080 0.405440 Vib (Bot) 4 0.125028D+01 0.097008 0.223369 Vib (Bot) 5 0.110531D+01 0.043485 0.100128 Vib (Bot) 6 0.883683D+00 -0.053704 -0.123657 Vib (Bot) 7 0.825041D+00 -0.083525 -0.192322 Vib (Bot) 8 0.501841D+00 -0.299434 -0.689473 Vib (Bot) 9 0.435860D+00 -0.360653 -0.830435 Vib (Bot) 10 0.425661D+00 -0.370936 -0.854112 Vib (Bot) 11 0.303511D+00 -0.517826 -1.192338 Vib (Bot) 12 0.278172D+00 -0.555687 -1.279517 Vib (Bot) 13 0.254060D+00 -0.595063 -1.370183 Vib (Bot) 14 0.247974D+00 -0.605594 -1.394432 Vib (V=0) 0.480199D+03 2.681421 6.174201 Vib (V=0) 1 0.441649D+01 0.645077 1.485345 Vib (V=0) 2 0.244303D+01 0.387929 0.893240 Vib (V=0) 3 0.208110D+01 0.318293 0.732898 Vib (V=0) 4 0.184655D+01 0.266362 0.613320 Vib (V=0) 5 0.171314D+01 0.233793 0.538329 Vib (V=0) 6 0.151533D+01 0.180507 0.415633 Vib (V=0) 7 0.146472D+01 0.165756 0.381667 Vib (V=0) 8 0.120841D+01 0.082214 0.189305 Vib (V=0) 9 0.116331D+01 0.065694 0.151265 Vib (V=0) 10 0.115665D+01 0.063201 0.145527 Vib (V=0) 11 0.108491D+01 0.035393 0.081496 Vib (V=0) 12 0.107217D+01 0.030264 0.069685 Vib (V=0) 13 0.106084D+01 0.025652 0.059065 Vib (V=0) 14 0.105811D+01 0.024532 0.056488 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.105441D+07 6.023008 13.868489 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002906 0.000007090 0.000003887 2 6 0.000012750 -0.000022320 0.000007427 3 6 -0.000014129 -0.000028117 -0.000002592 4 6 -0.000002201 0.000007302 0.000009091 5 1 0.000004867 0.000006523 -0.000003260 6 1 -0.000002553 0.000006935 -0.000007157 7 8 0.000005931 -0.000003375 -0.000004185 8 8 -0.000003167 -0.000003147 -0.000004607 9 8 0.000004353 0.000002208 -0.000008719 10 1 0.000005523 -0.000006909 0.000001554 11 6 -0.000004428 0.000033234 0.000024693 12 6 0.000005332 -0.000006615 0.000005498 13 6 0.000002214 -0.000009492 -0.000031581 14 1 0.000002743 0.000008097 0.000002847 15 1 -0.000004024 -0.000000701 0.000003227 16 6 -0.000008507 -0.000006261 0.000001591 17 6 0.000016186 -0.000009379 -0.000029326 18 1 -0.000000712 -0.000005795 0.000001370 19 1 -0.000003629 0.000007782 0.000000385 20 1 0.000001424 -0.000000197 0.000005238 21 6 -0.000007906 0.000035778 0.000025125 22 1 -0.000000081 -0.000005664 0.000001593 23 1 -0.000007077 -0.000006976 -0.000002099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035778 RMS 0.000011426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021848 RMS 0.000002920 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 --- -0.01216 0.00043 0.00108 0.00160 0.00247 Eigenvalues --- 0.00406 0.00458 0.00650 0.00684 0.00795 Eigenvalues --- 0.00853 0.01017 0.01017 0.01153 0.01285 Eigenvalues --- 0.01377 0.01541 0.01560 0.02061 0.02165 Eigenvalues --- 0.02265 0.02356 0.02782 0.03240 0.03314 Eigenvalues --- 0.03631 0.03902 0.03919 0.04042 0.04385 Eigenvalues --- 0.04407 0.05355 0.06192 0.06613 0.07878 Eigenvalues --- 0.08690 0.10367 0.10417 0.10953 0.12138 Eigenvalues --- 0.15406 0.17529 0.18022 0.19681 0.20938 Eigenvalues --- 0.22140 0.25193 0.26206 0.26975 0.27692 Eigenvalues --- 0.28085 0.29885 0.30765 0.31531 0.32417 Eigenvalues --- 0.32907 0.33220 0.34132 0.35802 0.35953 Eigenvalues --- 0.42075 0.74231 0.75094 Eigenvectors required to have negative eigenvalues: R8 R13 R7 R14 R21 1 -0.36477 -0.36346 -0.25452 -0.25283 -0.18999 R18 R9 R12 D26 D22 1 -0.18862 -0.16036 -0.15978 -0.13373 0.13338 Angle between quadratic step and forces= 91.42 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011138 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79568 0.00000 0.00000 0.00002 0.00002 2.79571 R2 2.27172 0.00000 0.00000 0.00000 0.00000 2.27172 R3 2.64594 0.00000 0.00000 0.00001 0.00001 2.64595 R4 4.77959 0.00000 0.00000 0.00061 0.00061 4.78021 R5 2.64158 -0.00001 0.00000 0.00008 0.00008 2.64165 R6 2.04114 -0.00001 0.00000 -0.00001 -0.00001 2.04113 R7 5.05524 0.00000 0.00000 -0.00097 -0.00097 5.05428 R8 4.32943 0.00001 0.00000 -0.00088 -0.00088 4.32855 R9 5.24961 -0.00001 0.00000 -0.00079 -0.00079 5.24883 R10 2.79573 0.00000 0.00000 -0.00002 -0.00002 2.79571 R11 2.04115 -0.00001 0.00000 -0.00002 -0.00002 2.04113 R12 5.24939 0.00000 0.00000 -0.00056 -0.00056 5.24883 R13 4.32895 0.00001 0.00000 -0.00039 -0.00039 4.32855 R14 5.05477 0.00000 0.00000 -0.00048 -0.00048 5.05429 R15 2.27171 0.00000 0.00000 0.00001 0.00001 2.27172 R16 2.64590 0.00000 0.00000 0.00004 0.00004 2.64594 R17 4.77953 0.00000 0.00000 0.00068 0.00068 4.78021 R18 4.81889 0.00000 0.00000 -0.00055 -0.00055 4.81834 R19 5.33793 0.00000 0.00000 -0.00059 -0.00059 5.33735 R20 5.33783 0.00000 0.00000 -0.00048 -0.00048 5.33735 R21 4.81855 0.00000 0.00000 -0.00020 -0.00020 4.81834 R22 5.30778 0.00000 0.00000 0.00099 0.00099 5.30877 R23 5.30792 0.00000 0.00000 0.00086 0.00086 5.30877 R24 5.27499 0.00000 0.00000 0.00051 0.00051 5.27550 R25 5.27505 0.00000 0.00000 0.00046 0.00046 5.27551 R26 2.05502 0.00000 0.00000 -0.00001 -0.00001 2.05500 R27 2.86206 -0.00001 0.00000 -0.00001 -0.00001 2.86205 R28 2.62935 -0.00002 0.00000 0.00003 0.00003 2.62938 R29 2.06647 0.00000 0.00000 -0.00001 -0.00001 2.06646 R30 2.07479 0.00000 0.00000 0.00000 0.00000 2.07479 R31 2.94496 -0.00001 0.00000 -0.00004 -0.00004 2.94492 R32 2.65222 0.00000 0.00000 -0.00009 -0.00009 2.65213 R33 2.05545 0.00000 0.00000 0.00001 0.00001 2.05545 R34 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R35 2.07478 0.00000 0.00000 0.00000 0.00000 2.07479 R36 2.86207 -0.00001 0.00000 -0.00002 -0.00002 2.86205 R37 2.62937 -0.00002 0.00000 0.00001 0.00001 2.62938 R38 2.05545 0.00000 0.00000 0.00001 0.00001 2.05545 R39 2.05502 -0.00001 0.00000 -0.00002 -0.00002 2.05500 A1 2.27666 0.00000 0.00000 -0.00001 -0.00001 2.27664 A2 1.88593 0.00000 0.00000 0.00001 0.00001 1.88594 A3 1.61513 0.00000 0.00000 -0.00012 -0.00012 1.61502 A4 2.12040 0.00000 0.00000 0.00001 0.00001 2.12041 A5 1.87255 0.00000 0.00000 -0.00002 -0.00002 1.87252 A6 2.08135 0.00000 0.00000 -0.00006 -0.00006 2.08129 A7 1.57964 0.00000 0.00000 0.00005 0.00005 1.57969 A8 1.73292 0.00000 0.00000 0.00010 0.00010 1.73302 A9 2.24501 0.00000 0.00000 0.00020 0.00020 2.24521 A10 2.20591 0.00000 0.00000 -0.00008 -0.00008 2.20583 A11 2.28064 0.00000 0.00000 0.00016 0.00016 2.28080 A12 1.86679 0.00000 0.00000 0.00008 0.00008 1.86687 A13 1.57177 0.00000 0.00000 0.00002 0.00002 1.57179 A14 1.32804 0.00000 0.00000 0.00008 0.00008 1.32812 A15 0.80905 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-2.78862 0.00000 0.00000 -0.00006 -0.00006 -2.78868 D158 0.78725 0.00000 0.00000 -0.00008 -0.00008 0.78717 D159 -3.02087 0.00000 0.00000 -0.00010 -0.00010 -3.02097 D160 -2.92077 0.00000 0.00000 -0.00014 -0.00014 -2.92091 D161 1.50275 0.00000 0.00000 -0.00006 -0.00006 1.50268 D162 -1.20458 0.00000 0.00000 -0.00008 -0.00008 -1.20466 D163 0.62108 0.00000 0.00000 0.00011 0.00011 0.62120 D164 -2.97022 0.00000 0.00000 0.00014 0.00014 -2.97008 D165 -2.77289 0.00000 0.00000 0.00007 0.00007 -2.77282 D166 -0.08101 0.00000 0.00000 0.00010 0.00010 -0.08092 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000608 0.001800 YES RMS Displacement 0.000111 0.001200 YES Predicted change in Energy= 1.934574D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4794 -DE/DX = 0.0 ! ! R2 R(1,8) 1.2021 -DE/DX = 0.0 ! ! R3 R(1,9) 1.4002 -DE/DX = 0.0 ! ! R4 R(1,14) 2.5293 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3979 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0801 -DE/DX = 0.0 ! ! R7 R(2,10) 2.6751 -DE/DX = 0.0 ! ! R8 R(2,11) 2.291 -DE/DX = 0.0 ! ! R9 R(2,13) 2.778 -DE/DX = 0.0 ! ! R10 R(3,4) 1.4794 -DE/DX = 0.0 ! ! R11 R(3,6) 1.0801 -DE/DX = 0.0 ! ! R12 R(3,17) 2.7779 -DE/DX = 0.0 ! ! R13 R(3,21) 2.2908 -DE/DX = 0.0 ! ! R14 R(3,23) 2.6749 -DE/DX = 0.0 ! ! R15 R(4,7) 1.2021 -DE/DX = 0.0 ! ! R16 R(4,9) 1.4002 -DE/DX = 0.0 ! ! R17 R(4,19) 2.5292 -DE/DX = 0.0 ! ! R18 R(5,11) 2.55 -DE/DX = 0.0 ! ! R19 R(5,13) 2.8247 -DE/DX = 0.0 ! ! R20 R(6,17) 2.8247 -DE/DX = 0.0 ! ! R21 R(6,21) 2.5499 -DE/DX = 0.0 ! ! R22 R(7,19) 2.8088 -DE/DX = 0.0 ! ! R23 R(8,14) 2.8088 -DE/DX = 0.0 ! ! R24 R(9,14) 2.7914 -DE/DX = 0.0 ! ! R25 R(9,19) 2.7914 -DE/DX = 0.0 ! ! R26 R(10,11) 1.0875 -DE/DX = 0.0 ! ! R27 R(11,12) 1.5145 -DE/DX = 0.0 ! ! R28 R(11,13) 1.3914 -DE/DX = 0.0 ! ! R29 R(12,14) 1.0935 -DE/DX = 0.0 ! ! R30 R(12,15) 1.0979 -DE/DX = 0.0 ! ! R31 R(12,16) 1.5584 -DE/DX = 0.0 ! ! R32 R(13,17) 1.4035 -DE/DX = 0.0 ! ! R33 R(13,18) 1.0877 -DE/DX = 0.0 ! ! R34 R(16,19) 1.0935 -DE/DX = 0.0 ! ! R35 R(16,20) 1.0979 -DE/DX = 0.0 ! ! R36 R(16,21) 1.5145 -DE/DX = 0.0 ! ! R37 R(17,21) 1.3914 -DE/DX = 0.0 ! ! R38 R(17,22) 1.0877 -DE/DX = 0.0 ! ! R39 R(21,23) 1.0875 -DE/DX = 0.0 ! ! A1 A(2,1,8) 130.4428 -DE/DX = 0.0 ! ! A2 A(2,1,9) 108.056 -DE/DX = 0.0 ! ! A3 A(2,1,14) 92.5404 -DE/DX = 0.0 ! ! A4 A(8,1,9) 121.4898 -DE/DX = 0.0 ! ! A5 A(1,2,3) 107.2891 -DE/DX = 0.0 ! ! A6 A(1,2,5) 119.2528 -DE/DX = 0.0 ! ! A7 A(1,2,10) 90.5069 -DE/DX = 0.0 ! ! A8 A(1,2,11) 99.2889 -DE/DX = 0.0 ! ! A9 A(1,2,13) 128.6297 -DE/DX = 0.0 ! ! A10 A(3,2,5) 126.3894 -DE/DX = 0.0 ! ! A11 A(3,2,10) 130.6709 -DE/DX = 0.0 ! ! A12 A(3,2,11) 106.9594 -DE/DX = 0.0 ! ! A13 A(3,2,13) 90.0558 -DE/DX = 0.0 ! ! A14 A(5,2,10) 76.0912 -DE/DX = 0.0 ! ! A15 A(10,2,13) 46.3553 -DE/DX = 0.0 ! ! A16 A(2,3,4) 107.2873 -DE/DX = 0.0 ! ! A17 A(2,3,6) 126.3873 -DE/DX = 0.0 ! ! A18 A(2,3,17) 90.0603 -DE/DX = 0.0 ! ! A19 A(2,3,21) 106.9661 -DE/DX = 0.0 ! ! A20 A(2,3,23) 130.68 -DE/DX = 0.0 ! ! A21 A(4,3,6) 119.2509 -DE/DX = 0.0 ! ! A22 A(4,3,17) 128.6324 -DE/DX = 0.0 ! ! A23 A(4,3,21) 99.2903 -DE/DX = 0.0 ! ! A24 A(4,3,23) 90.5076 -DE/DX = 0.0 ! ! A25 A(6,3,23) 76.0915 -DE/DX = 0.0 ! ! A26 A(17,3,23) 46.3586 -DE/DX = 0.0 ! ! A27 A(3,4,7) 130.4408 -DE/DX = 0.0 ! ! A28 A(3,4,9) 108.0563 -DE/DX = 0.0 ! ! A29 A(3,4,19) 92.5396 -DE/DX = 0.0 ! ! A30 A(7,4,9) 121.4915 -DE/DX = 0.0 ! ! A31 A(1,9,4) 108.8158 -DE/DX = 0.0 ! ! A32 A(1,9,19) 105.08 -DE/DX = 0.0 ! ! A33 A(4,9,14) 105.0779 -DE/DX = 0.0 ! ! A34 A(14,9,19) 50.1615 -DE/DX = 0.0 ! ! A35 A(2,11,12) 99.1491 -DE/DX = 0.0 ! ! A36 A(5,11,10) 82.2124 -DE/DX = 0.0 ! ! A37 A(5,11,12) 123.6431 -DE/DX = 0.0 ! ! A38 A(10,11,12) 116.1102 -DE/DX = 0.0 ! ! A39 A(10,11,13) 119.6435 -DE/DX = 0.0 ! ! A40 A(12,11,13) 119.3337 -DE/DX = 0.0 ! ! A41 A(11,12,14) 110.8118 -DE/DX = 0.0 ! ! A42 A(11,12,15) 106.4419 -DE/DX = 0.0 ! ! A43 A(11,12,16) 112.849 -DE/DX = 0.0 ! ! A44 A(14,12,15) 105.4169 -DE/DX = 0.0 ! ! A45 A(14,12,16) 111.6855 -DE/DX = 0.0 ! ! A46 A(15,12,16) 109.2143 -DE/DX = 0.0 ! ! A47 A(2,13,17) 89.9393 -DE/DX = 0.0 ! ! A48 A(2,13,18) 112.5213 -DE/DX = 0.0 ! ! A49 A(5,13,17) 103.05 -DE/DX = 0.0 ! ! A50 A(5,13,18) 90.3728 -DE/DX = 0.0 ! ! A51 A(11,13,17) 118.5772 -DE/DX = 0.0 ! ! A52 A(11,13,18) 120.1772 -DE/DX = 0.0 ! ! A53 A(17,13,18) 119.6476 -DE/DX = 0.0 ! ! A54 A(1,14,12) 106.5429 -DE/DX = 0.0 ! ! A55 A(8,14,9) 47.8786 -DE/DX = 0.0 ! ! A56 A(8,14,12) 123.6239 -DE/DX = 0.0 ! ! A57 A(9,14,12) 110.3472 -DE/DX = 0.0 ! ! A58 A(12,16,19) 111.6852 -DE/DX = 0.0 ! ! A59 A(12,16,20) 109.2144 -DE/DX = 0.0 ! ! A60 A(12,16,21) 112.8489 -DE/DX = 0.0 ! ! A61 A(19,16,20) 105.4172 -DE/DX = 0.0 ! ! A62 A(19,16,21) 110.8122 -DE/DX = 0.0 ! ! A63 A(20,16,21) 106.4416 -DE/DX = 0.0 ! ! A64 A(3,17,13) 89.9446 -DE/DX = 0.0 ! ! A65 A(3,17,22) 112.5199 -DE/DX = 0.0 ! ! A66 A(6,17,13) 103.0566 -DE/DX = 0.0 ! ! A67 A(6,17,22) 90.3707 -DE/DX = 0.0 ! ! A68 A(13,17,21) 118.5764 -DE/DX = 0.0 ! ! A69 A(13,17,22) 119.6476 -DE/DX = 0.0 ! ! A70 A(21,17,22) 120.1775 -DE/DX = 0.0 ! ! A71 A(4,19,16) 106.5394 -DE/DX = 0.0 ! ! A72 A(7,19,9) 47.879 -DE/DX = 0.0 ! ! A73 A(7,19,16) 123.6205 -DE/DX = 0.0 ! ! A74 A(9,19,16) 110.344 -DE/DX = 0.0 ! ! A75 A(3,21,16) 99.1542 -DE/DX = 0.0 ! ! A76 A(6,21,16) 123.6499 -DE/DX = 0.0 ! ! A77 A(6,21,23) 82.2092 -DE/DX = 0.0 ! ! A78 A(16,21,17) 119.3316 -DE/DX = 0.0 ! ! A79 A(16,21,23) 116.1091 -DE/DX = 0.0 ! ! A80 A(17,21,23) 119.6429 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 176.98 -DE/DX = 0.0 ! ! D2 D(8,1,2,5) 24.5438 -DE/DX = 0.0 ! ! D3 D(8,1,2,10) -49.7582 -DE/DX = 0.0 ! ! D4 D(8,1,2,11) -71.8913 -DE/DX = 0.0 ! ! D5 D(8,1,2,13) -78.5399 -DE/DX = 0.0 ! ! D6 D(9,1,2,3) -4.2585 -DE/DX = 0.0 ! ! D7 D(9,1,2,5) -156.6948 -DE/DX = 0.0 ! ! D8 D(9,1,2,10) 129.0033 -DE/DX = 0.0 ! ! D9 D(9,1,2,11) 106.8702 -DE/DX = 0.0 ! ! D10 D(9,1,2,13) 100.2216 -DE/DX = 0.0 ! ! D11 D(14,1,2,3) -90.2665 -DE/DX = 0.0 ! ! D12 D(14,1,2,5) 117.2973 -DE/DX = 0.0 ! ! D13 D(14,1,2,10) 42.9953 -DE/DX = 0.0 ! ! D14 D(14,1,2,11) 20.8623 -DE/DX = 0.0 ! ! D15 D(14,1,2,13) 14.2137 -DE/DX = 0.0 ! ! D16 D(2,1,9,4) 7.0001 -DE/DX = 0.0 ! ! D17 D(2,1,9,19) -60.7977 -DE/DX = 0.0 ! ! D18 D(8,1,9,4) -174.1053 -DE/DX = 0.0 ! ! D19 D(8,1,9,19) 118.0969 -DE/DX = 0.0 ! ! D20 D(2,1,14,12) 5.7405 -DE/DX = 0.0 ! ! D21 D(1,2,3,4) -0.0026 -DE/DX = 0.0 ! ! D22 D(1,2,3,6) -149.8903 -DE/DX = 0.0 ! ! D23 D(1,2,3,17) 130.8555 -DE/DX = 0.0 ! ! D24 D(1,2,3,21) 105.7639 -DE/DX = 0.0 ! ! D25 D(1,2,3,23) 106.2422 -DE/DX = 0.0 ! ! D26 D(5,2,3,4) 149.897 -DE/DX = 0.0 ! ! D27 D(5,2,3,6) 0.0092 -DE/DX = 0.0 ! ! D28 D(5,2,3,17) -79.245 -DE/DX = 0.0 ! ! D29 D(5,2,3,21) -104.3366 -DE/DX = 0.0 ! ! D30 D(5,2,3,23) -103.8583 -DE/DX = 0.0 ! ! D31 D(10,2,3,4) -106.2427 -DE/DX = 0.0 ! ! D32 D(10,2,3,6) 103.8695 -DE/DX = 0.0 ! ! D33 D(10,2,3,17) 24.6153 -DE/DX = 0.0 ! ! D34 D(10,2,3,21) -0.4763 -DE/DX = 0.0 ! ! D35 D(10,2,3,23) 0.002 -DE/DX = 0.0 ! ! D36 D(11,2,3,4) -105.7654 -DE/DX = 0.0 ! ! D37 D(11,2,3,6) 104.3469 -DE/DX = 0.0 ! ! D38 D(11,2,3,17) 25.0926 -DE/DX = 0.0 ! ! D39 D(11,2,3,21) 0.0011 -DE/DX = 0.0 ! ! D40 D(11,2,3,23) 0.4794 -DE/DX = 0.0 ! ! D41 D(13,2,3,4) -130.8563 -DE/DX = 0.0 ! ! D42 D(13,2,3,6) 79.2559 -DE/DX = 0.0 ! ! D43 D(13,2,3,17) 0.0017 -DE/DX = 0.0 ! ! D44 D(13,2,3,21) -25.0898 -DE/DX = 0.0 ! ! D45 D(13,2,3,23) -24.6115 -DE/DX = 0.0 ! ! D46 D(1,2,11,12) -48.7995 -DE/DX = 0.0 ! ! D47 D(3,2,11,12) 62.5903 -DE/DX = 0.0 ! ! D48 D(1,2,13,17) -112.4122 -DE/DX = 0.0 ! ! D49 D(1,2,13,18) 125.2396 -DE/DX = 0.0 ! ! D50 D(3,2,13,17) -0.0034 -DE/DX = 0.0 ! ! D51 D(3,2,13,18) -122.3516 -DE/DX = 0.0 ! ! D52 D(10,2,13,17) -154.1199 -DE/DX = 0.0 ! ! D53 D(10,2,13,18) 83.5319 -DE/DX = 0.0 ! ! D54 D(2,3,4,7) -176.9765 -DE/DX = 0.0 ! ! D55 D(2,3,4,9) 4.2629 -DE/DX = 0.0 ! ! D56 D(2,3,4,19) 90.2739 -DE/DX = 0.0 ! ! D57 D(6,3,4,7) -24.5511 -DE/DX = 0.0 ! ! D58 D(6,3,4,9) 156.6883 -DE/DX = 0.0 ! ! D59 D(6,3,4,19) -117.3007 -DE/DX = 0.0 ! ! D60 D(17,3,4,7) 78.5374 -DE/DX = 0.0 ! ! D61 D(17,3,4,9) -100.2232 -DE/DX = 0.0 ! ! D62 D(17,3,4,19) -14.2123 -DE/DX = 0.0 ! ! D63 D(21,3,4,7) 71.8875 -DE/DX = 0.0 ! ! D64 D(21,3,4,9) -106.8732 -DE/DX = 0.0 ! ! D65 D(21,3,4,19) -20.8622 -DE/DX = 0.0 ! ! D66 D(23,3,4,7) 49.7519 -DE/DX = 0.0 ! ! D67 D(23,3,4,9) -129.0087 -DE/DX = 0.0 ! ! D68 D(23,3,4,19) -42.9977 -DE/DX = 0.0 ! ! D69 D(2,3,17,13) -0.0034 -DE/DX = 0.0 ! ! D70 D(2,3,17,22) 122.3471 -DE/DX = 0.0 ! ! D71 D(4,3,17,13) 112.4078 -DE/DX = 0.0 ! ! D72 D(4,3,17,22) -125.2417 -DE/DX = 0.0 ! ! D73 D(23,3,17,13) 154.1187 -DE/DX = 0.0 ! ! D74 D(23,3,17,22) -83.5308 -DE/DX = 0.0 ! ! D75 D(2,3,21,16) -62.592 -DE/DX = 0.0 ! ! D76 D(4,3,21,16) 48.7985 -DE/DX = 0.0 ! ! D77 D(3,4,9,1) -7.0017 -DE/DX = 0.0 ! ! D78 D(3,4,9,14) 60.7982 -DE/DX = 0.0 ! ! D79 D(7,4,9,1) 174.1045 -DE/DX = 0.0 ! ! D80 D(7,4,9,14) -118.0956 -DE/DX = 0.0 ! ! D81 D(3,4,19,16) -5.7412 -DE/DX = 0.0 ! ! D82 D(2,5,11,13) -109.6602 -DE/DX = 0.0 ! ! D83 D(3,6,17,21) -60.4682 -DE/DX = 0.0 ! ! D84 D(4,9,14,8) -133.4413 -DE/DX = 0.0 ! ! D85 D(4,9,14,12) -15.9961 -DE/DX = 0.0 ! ! D86 D(19,9,14,8) -169.9505 -DE/DX = 0.0 ! ! D87 D(19,9,14,12) -52.5053 -DE/DX = 0.0 ! ! D88 D(1,9,19,7) 133.4401 -DE/DX = 0.0 ! ! D89 D(1,9,19,16) 15.9969 -DE/DX = 0.0 ! ! D90 D(14,9,19,7) 169.9505 -DE/DX = 0.0 ! ! D91 D(14,9,19,16) 52.5073 -DE/DX = 0.0 ! ! D92 D(2,11,12,14) 58.9594 -DE/DX = 0.0 ! ! D93 D(2,11,12,15) 173.0823 -DE/DX = 0.0 ! ! D94 D(2,11,12,16) -67.1356 -DE/DX = 0.0 ! ! D95 D(5,11,12,14) 53.2262 -DE/DX = 0.0 ! ! D96 D(5,11,12,15) 167.3491 -DE/DX = 0.0 ! ! D97 D(5,11,12,16) -72.8689 -DE/DX = 0.0 ! ! D98 D(10,11,12,14) -45.1054 -DE/DX = 0.0 ! ! D99 D(10,11,12,15) 69.0175 -DE/DX = 0.0 ! ! D100 D(10,11,12,16) -171.2005 -DE/DX = 0.0 ! ! D101 D(13,11,12,14) 159.7674 -DE/DX = 0.0 ! ! D102 D(13,11,12,15) -86.1097 -DE/DX = 0.0 ! ! D103 D(13,11,12,16) 33.6723 -DE/DX = 0.0 ! ! D104 D(10,11,13,17) 170.1766 -DE/DX = 0.0 ! ! D105 D(10,11,13,18) 4.6353 -DE/DX = 0.0 ! ! D106 D(12,11,13,17) -35.5805 -DE/DX = 0.0 ! ! D107 D(12,11,13,18) 158.8782 -DE/DX = 0.0 ! ! D108 D(11,12,14,1) -44.6713 -DE/DX = 0.0 ! ! D109 D(11,12,14,8) -23.856 -DE/DX = 0.0 ! ! D110 D(11,12,14,9) -76.0888 -DE/DX = 0.0 ! ! D111 D(15,12,14,1) -159.4378 -DE/DX = 0.0 ! ! D112 D(15,12,14,8) -138.6225 -DE/DX = 0.0 ! ! D113 D(15,12,14,9) 169.1448 -DE/DX = 0.0 ! ! D114 D(16,12,14,1) 82.0695 -DE/DX = 0.0 ! ! D115 D(16,12,14,8) 102.8848 -DE/DX = 0.0 ! ! D116 D(16,12,14,9) 50.6521 -DE/DX = 0.0 ! ! D117 D(11,12,16,19) 125.6303 -DE/DX = 0.0 ! ! D118 D(11,12,16,20) -118.1664 -DE/DX = 0.0 ! ! D119 D(11,12,16,21) 0.0051 -DE/DX = 0.0 ! ! D120 D(14,12,16,19) 0.0052 -DE/DX = 0.0 ! ! D121 D(14,12,16,20) 116.2086 -DE/DX = 0.0 ! ! D122 D(14,12,16,21) -125.62 -DE/DX = 0.0 ! ! D123 D(15,12,16,19) -116.1979 -DE/DX = 0.0 ! ! D124 D(15,12,16,20) 0.0054 -DE/DX = 0.0 ! ! D125 D(15,12,16,21) 118.1769 -DE/DX = 0.0 ! ! D126 D(2,13,17,3) 0.0017 -DE/DX = 0.0 ! ! D127 D(2,13,17,6) -18.0847 -DE/DX = 0.0 ! ! D128 D(2,13,17,21) 49.5062 -DE/DX = 0.0 ! ! D129 D(2,13,17,22) -116.1116 -DE/DX = 0.0 ! ! D130 D(5,13,17,3) 18.0879 -DE/DX = 0.0 ! ! D131 D(5,13,17,6) 0.0015 -DE/DX = 0.0 ! ! D132 D(5,13,17,21) 67.5924 -DE/DX = 0.0 ! ! D133 D(5,13,17,22) -98.0255 -DE/DX = 0.0 ! ! D134 D(11,13,17,3) -49.5062 -DE/DX = 0.0 ! ! D135 D(11,13,17,6) -67.5926 -DE/DX = 0.0 ! ! D136 D(11,13,17,21) -0.0017 -DE/DX = 0.0 ! ! D137 D(11,13,17,22) -165.6196 -DE/DX = 0.0 ! ! D138 D(18,13,17,3) 116.1134 -DE/DX = 0.0 ! ! D139 D(18,13,17,6) 98.027 -DE/DX = 0.0 ! ! D140 D(18,13,17,21) 165.6179 -DE/DX = 0.0 ! ! D141 D(18,13,17,22) 0.0 -DE/DX = 0.0 ! ! D142 D(12,16,19,4) -82.0738 -DE/DX = 0.0 ! ! D143 D(12,16,19,7) -102.8893 -DE/DX = 0.0 ! ! D144 D(12,16,19,9) -50.6578 -DE/DX = 0.0 ! ! D145 D(20,16,19,4) 159.4334 -DE/DX = 0.0 ! ! D146 D(20,16,19,7) 138.6178 -DE/DX = 0.0 ! ! D147 D(20,16,19,9) -169.1506 -DE/DX = 0.0 ! ! D148 D(21,16,19,4) 44.667 -DE/DX = 0.0 ! ! D149 D(21,16,19,7) 23.8514 -DE/DX = 0.0 ! ! D150 D(21,16,19,9) 76.083 -DE/DX = 0.0 ! ! D151 D(12,16,21,3) 67.135 -DE/DX = 0.0 ! ! D152 D(12,16,21,6) 72.8704 -DE/DX = 0.0 ! ! D153 D(12,16,21,17) -33.681 -DE/DX = 0.0 ! ! D154 D(12,16,21,23) 171.2009 -DE/DX = 0.0 ! ! D155 D(19,16,21,3) -58.9598 -DE/DX = 0.0 ! ! D156 D(19,16,21,6) -53.2245 -DE/DX = 0.0 ! ! D157 D(19,16,21,17) -159.7759 -DE/DX = 0.0 ! ! D158 D(19,16,21,23) 45.1061 -DE/DX = 0.0 ! ! D159 D(20,16,21,3) -173.083 -DE/DX = 0.0 ! ! D160 D(20,16,21,6) -167.3477 -DE/DX = 0.0 ! ! D161 D(20,16,21,17) 86.101 -DE/DX = 0.0 ! ! D162 D(20,16,21,23) -69.0171 -DE/DX = 0.0 ! ! D163 D(13,17,21,16) 35.5855 -DE/DX = 0.0 ! ! D164 D(13,17,21,23) -170.1812 -DE/DX = 0.0 ! ! D165 D(22,17,21,16) -158.8751 -DE/DX = 0.0 ! ! 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00000210\\\@ NATURE REVEALS EVERY SECRET ONCE. - RALPH WALDO EMERSON Job cpu time: 0 days 0 hours 28 minutes 33.8 seconds. File lengths (MBytes): RWF= 139 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 22 18:57:25 2011.