Entering Link 1 = C:\G09W\l1.exe PID= 4128. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 15-Mar-2013 ****************************************** %chk=H:\3rdyearlab\mod_3\diels\optimisation_cyclohexamal_exo_TS_ckaye.chk --------- # opt am1 --------- 1/14=-1,18=20,19=15,26=1,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -2.33141 0.76277 -0.63812 C -1.31336 1.40061 0.19051 C -1.31443 -1.40034 0.18869 C -2.33157 -0.76077 -0.63989 C -0.97019 0.76061 1.44193 H -0.03801 1.14844 1.92959 H -1.84174 1.14989 2.02767 C -0.97164 -0.76209 1.44104 H -0.0408 -1.1523 1.92935 H -1.84468 -1.15034 2.02524 H -1.30879 -2.52186 0.19038 H -1.30692 2.52212 0.1935 C 0.39558 -0.65957 -0.98054 H 0.34647 -1.06542 -2.02507 C 0.39565 0.66006 -0.98033 H 0.34608 1.06655 -2.02459 C 1.47106 -1.14265 -0.20024 C 1.47169 1.1423 -0.20022 O 2.01305 -2.20909 0.03878 O 2.01435 2.20847 0.03853 O 2.21376 -0.00037 0.11416 H -3.03469 -1.3275 -1.21377 H -3.03521 1.33082 -1.20987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4594 estimate D2E/DX2 ! ! R2 R(1,4) 1.5235 estimate D2E/DX2 ! ! R3 R(1,15) 2.7504 estimate D2E/DX2 ! ! R4 R(1,23) 1.07 estimate D2E/DX2 ! ! R5 R(2,5) 1.4469 estimate D2E/DX2 ! ! R6 R(2,12) 1.1215 estimate D2E/DX2 ! ! R7 R(2,15) 2.2 estimate D2E/DX2 ! ! R8 R(2,16) 2.7878 estimate D2E/DX2 ! ! R9 R(2,18) 2.8242 estimate D2E/DX2 ! ! R10 R(3,4) 1.4595 estimate D2E/DX2 ! ! R11 R(3,8) 1.4468 estimate D2E/DX2 ! ! R12 R(3,11) 1.1215 estimate D2E/DX2 ! ! R13 R(3,13) 2.2 estimate D2E/DX2 ! ! R14 R(3,14) 2.7877 estimate D2E/DX2 ! ! R15 R(3,17) 2.8243 estimate D2E/DX2 ! ! R16 R(4,13) 2.7502 estimate D2E/DX2 ! ! R17 R(4,22) 1.07 estimate D2E/DX2 ! ! R18 R(5,6) 1.1212 estimate D2E/DX2 ! ! R19 R(5,7) 1.1199 estimate D2E/DX2 ! ! R20 R(5,8) 1.5227 estimate D2E/DX2 ! ! R21 R(5,15) 2.7826 estimate D2E/DX2 ! ! R22 R(6,18) 2.6106 estimate D2E/DX2 ! ! R23 R(8,9) 1.1212 estimate D2E/DX2 ! ! R24 R(8,10) 1.1199 estimate D2E/DX2 ! ! R25 R(8,13) 2.7828 estimate D2E/DX2 ! ! R26 R(9,17) 2.6117 estimate D2E/DX2 ! ! R27 R(11,13) 2.7828 estimate D2E/DX2 ! ! R28 R(12,15) 2.7828 estimate D2E/DX2 ! ! R29 R(13,14) 1.1217 estimate D2E/DX2 ! ! R30 R(13,15) 1.3196 estimate D2E/DX2 ! ! R31 R(13,17) 1.4138 estimate D2E/DX2 ! ! R32 R(15,16) 1.1217 estimate D2E/DX2 ! ! R33 R(15,18) 1.4139 estimate D2E/DX2 ! ! R34 R(17,19) 1.2199 estimate D2E/DX2 ! ! R35 R(17,21) 1.3983 estimate D2E/DX2 ! ! R36 R(18,20) 1.2199 estimate D2E/DX2 ! ! R37 R(18,21) 1.3983 estimate D2E/DX2 ! ! A1 A(2,1,4) 115.9623 estimate D2E/DX2 ! ! A2 A(2,1,23) 122.0188 estimate D2E/DX2 ! ! A3 A(4,1,15) 87.8572 estimate D2E/DX2 ! ! A4 A(4,1,23) 122.0188 estimate D2E/DX2 ! ! A5 A(15,1,23) 127.2661 estimate D2E/DX2 ! ! A6 A(1,2,5) 117.5945 estimate D2E/DX2 ! ! A7 A(1,2,12) 116.2672 estimate D2E/DX2 ! ! A8 A(1,2,16) 84.9352 estimate D2E/DX2 ! ! A9 A(1,2,18) 124.7074 estimate D2E/DX2 ! ! A10 A(5,2,12) 116.0185 estimate D2E/DX2 ! ! A11 A(5,2,16) 119.5412 estimate D2E/DX2 ! ! A12 A(5,2,18) 81.1013 estimate D2E/DX2 ! ! A13 A(12,2,16) 96.8072 estimate D2E/DX2 ! ! A14 A(12,2,18) 94.9436 estimate D2E/DX2 ! ! A15 A(16,2,18) 44.9367 estimate D2E/DX2 ! ! A16 A(4,3,8) 117.595 estimate D2E/DX2 ! ! A17 A(4,3,11) 116.2679 estimate D2E/DX2 ! ! A18 A(4,3,14) 84.9361 estimate D2E/DX2 ! ! A19 A(4,3,17) 124.6921 estimate D2E/DX2 ! ! A20 A(8,3,11) 116.0172 estimate D2E/DX2 ! ! A21 A(8,3,14) 119.5517 estimate D2E/DX2 ! ! A22 A(8,3,17) 81.0988 estimate D2E/DX2 ! ! A23 A(11,3,14) 96.7961 estimate D2E/DX2 ! ! A24 A(11,3,17) 94.9611 estimate D2E/DX2 ! ! A25 A(14,3,17) 44.9341 estimate D2E/DX2 ! ! A26 A(1,4,3) 115.9431 estimate D2E/DX2 ! ! A27 A(1,4,13) 87.8938 estimate D2E/DX2 ! ! A28 A(1,4,22) 122.0284 estimate D2E/DX2 ! ! A29 A(3,4,22) 122.0284 estimate D2E/DX2 ! ! A30 A(13,4,22) 127.2056 estimate D2E/DX2 ! ! A31 A(2,5,6) 114.857 estimate D2E/DX2 ! ! A32 A(2,5,7) 96.5479 estimate D2E/DX2 ! ! A33 A(2,5,8) 116.2061 estimate D2E/DX2 ! ! A34 A(6,5,7) 107.4157 estimate D2E/DX2 ! ! A35 A(6,5,8) 110.3003 estimate D2E/DX2 ! ! A36 A(6,5,15) 89.0269 estimate D2E/DX2 ! ! A37 A(7,5,8) 110.3139 estimate D2E/DX2 ! ! A38 A(7,5,15) 148.1933 estimate D2E/DX2 ! ! A39 A(8,5,15) 87.9264 estimate D2E/DX2 ! ! A40 A(5,6,18) 97.1893 estimate D2E/DX2 ! ! A41 A(3,8,5) 116.2238 estimate D2E/DX2 ! ! A42 A(3,8,9) 114.8444 estimate D2E/DX2 ! ! A43 A(3,8,10) 96.5399 estimate D2E/DX2 ! ! A44 A(5,8,9) 110.3022 estimate D2E/DX2 ! ! A45 A(5,8,10) 110.3104 estimate D2E/DX2 ! ! A46 A(5,8,13) 87.8913 estimate D2E/DX2 ! ! A47 A(9,8,10) 107.4182 estimate D2E/DX2 ! ! A48 A(9,8,13) 89.0789 estimate D2E/DX2 ! ! A49 A(10,8,13) 148.1807 estimate D2E/DX2 ! ! A50 A(8,9,17) 97.1329 estimate D2E/DX2 ! ! A51 A(3,13,15) 109.6742 estimate D2E/DX2 ! ! A52 A(4,13,8) 53.392 estimate D2E/DX2 ! ! A53 A(4,13,11) 46.8373 estimate D2E/DX2 ! ! A54 A(4,13,14) 93.3601 estimate D2E/DX2 ! ! A55 A(4,13,15) 92.1106 estimate D2E/DX2 ! ! A56 A(4,13,17) 132.3282 estimate D2E/DX2 ! ! A57 A(8,13,11) 46.2336 estimate D2E/DX2 ! ! A58 A(8,13,14) 140.8511 estimate D2E/DX2 ! ! A59 A(8,13,15) 92.1051 estimate D2E/DX2 ! ! A60 A(8,13,17) 83.1585 estimate D2E/DX2 ! ! A61 A(11,13,14) 97.0582 estimate D2E/DX2 ! ! A62 A(11,13,15) 132.0035 estimate D2E/DX2 ! ! A63 A(11,13,17) 90.2869 estimate D2E/DX2 ! ! A64 A(14,13,15) 111.2209 estimate D2E/DX2 ! ! A65 A(14,13,17) 115.0637 estimate D2E/DX2 ! ! A66 A(15,13,17) 109.9722 estimate D2E/DX2 ! ! A67 A(1,15,5) 53.3913 estimate D2E/DX2 ! ! A68 A(1,15,12) 46.8344 estimate D2E/DX2 ! ! A69 A(1,15,13) 92.1385 estimate D2E/DX2 ! ! A70 A(1,15,16) 93.3529 estimate D2E/DX2 ! ! A71 A(1,15,18) 132.3165 estimate D2E/DX2 ! ! A72 A(2,15,13) 109.6734 estimate D2E/DX2 ! ! A73 A(5,15,12) 46.2366 estimate D2E/DX2 ! ! A74 A(5,15,13) 92.0772 estimate D2E/DX2 ! ! A75 A(5,15,16) 140.8618 estimate D2E/DX2 ! ! A76 A(5,15,18) 83.1617 estimate D2E/DX2 ! ! A77 A(12,15,13) 132.0031 estimate D2E/DX2 ! ! A78 A(12,15,16) 97.0754 estimate D2E/DX2 ! ! A79 A(12,15,18) 90.2672 estimate D2E/DX2 ! ! A80 A(13,15,16) 111.2384 estimate D2E/DX2 ! ! A81 A(13,15,18) 109.9501 estimate D2E/DX2 ! ! A82 A(16,15,18) 115.0689 estimate D2E/DX2 ! ! A83 A(3,17,9) 46.8782 estimate D2E/DX2 ! ! A84 A(3,17,19) 109.3563 estimate D2E/DX2 ! ! A85 A(3,17,21) 124.5706 estimate D2E/DX2 ! ! A86 A(9,17,13) 90.6272 estimate D2E/DX2 ! ! A87 A(9,17,19) 95.4053 estimate D2E/DX2 ! ! A88 A(9,17,21) 97.3051 estimate D2E/DX2 ! ! A89 A(13,17,19) 138.1419 estimate D2E/DX2 ! ! A90 A(13,17,21) 104.4185 estimate D2E/DX2 ! ! A91 A(19,17,21) 115.7281 estimate D2E/DX2 ! ! A92 A(2,18,6) 46.8923 estimate D2E/DX2 ! ! A93 A(2,18,20) 109.3696 estimate D2E/DX2 ! ! A94 A(2,18,21) 124.5409 estimate D2E/DX2 ! ! A95 A(6,18,15) 90.6203 estimate D2E/DX2 ! ! A96 A(6,18,20) 95.4816 estimate D2E/DX2 ! ! A97 A(6,18,21) 97.2043 estimate D2E/DX2 ! ! A98 A(15,18,20) 138.1268 estimate D2E/DX2 ! ! A99 A(15,18,21) 104.4317 estimate D2E/DX2 ! ! A100 A(20,18,21) 115.7296 estimate D2E/DX2 ! ! A101 A(17,21,18) 109.5809 estimate D2E/DX2 ! ! D1 D(4,1,2,5) -36.0663 estimate D2E/DX2 ! ! D2 D(4,1,2,12) 179.8471 estimate D2E/DX2 ! ! D3 D(4,1,2,16) 84.7436 estimate D2E/DX2 ! ! D4 D(4,1,2,18) 62.5426 estimate D2E/DX2 ! ! D5 D(23,1,2,5) 143.9337 estimate D2E/DX2 ! ! D6 D(23,1,2,12) -0.1529 estimate D2E/DX2 ! ! D7 D(23,1,2,16) -95.2564 estimate D2E/DX2 ! ! D8 D(23,1,2,18) -117.4574 estimate D2E/DX2 ! ! D9 D(2,1,4,3) 0.0708 estimate D2E/DX2 ! ! D10 D(2,1,4,13) -46.2422 estimate D2E/DX2 ! ! D11 D(2,1,4,22) -179.9292 estimate D2E/DX2 ! ! D12 D(15,1,4,3) 46.3407 estimate D2E/DX2 ! ! D13 D(15,1,4,13) 0.0277 estimate D2E/DX2 ! ! D14 D(15,1,4,22) -133.6593 estimate D2E/DX2 ! ! D15 D(23,1,4,3) -179.9292 estimate D2E/DX2 ! ! D16 D(23,1,4,13) 133.7578 estimate D2E/DX2 ! ! D17 D(23,1,4,22) 0.0708 estimate D2E/DX2 ! ! D18 D(4,1,15,5) -91.0573 estimate D2E/DX2 ! ! D19 D(4,1,15,12) -152.0726 estimate D2E/DX2 ! ! D20 D(4,1,15,13) -0.0578 estimate D2E/DX2 ! ! D21 D(4,1,15,16) 111.3689 estimate D2E/DX2 ! ! D22 D(4,1,15,18) -119.7772 estimate D2E/DX2 ! ! D23 D(23,1,15,5) 139.2838 estimate D2E/DX2 ! ! D24 D(23,1,15,12) 78.2685 estimate D2E/DX2 ! ! D25 D(23,1,15,13) -129.7167 estimate D2E/DX2 ! ! D26 D(23,1,15,16) -18.29 estimate D2E/DX2 ! ! D27 D(23,1,15,18) 110.5639 estimate D2E/DX2 ! ! D28 D(1,2,5,6) 166.9428 estimate D2E/DX2 ! ! D29 D(1,2,5,7) -80.401 estimate D2E/DX2 ! ! D30 D(1,2,5,8) 36.0846 estimate D2E/DX2 ! ! D31 D(12,2,5,6) -48.8824 estimate D2E/DX2 ! ! D32 D(12,2,5,7) 63.7739 estimate D2E/DX2 ! ! D33 D(12,2,5,8) -179.7406 estimate D2E/DX2 ! ! D34 D(16,2,5,6) 66.4735 estimate D2E/DX2 ! ! D35 D(16,2,5,7) 179.1297 estimate D2E/DX2 ! ! D36 D(16,2,5,8) -64.3847 estimate D2E/DX2 ! ! D37 D(18,2,5,6) 42.2999 estimate D2E/DX2 ! ! D38 D(18,2,5,7) 154.9561 estimate D2E/DX2 ! ! D39 D(18,2,5,8) -88.5583 estimate D2E/DX2 ! ! D40 D(1,2,18,6) -138.5629 estimate D2E/DX2 ! ! D41 D(1,2,18,20) 142.4118 estimate D2E/DX2 ! ! D42 D(1,2,18,21) -74.3972 estimate D2E/DX2 ! ! D43 D(5,2,18,6) -21.054 estimate D2E/DX2 ! ! D44 D(5,2,18,20) -100.0793 estimate D2E/DX2 ! ! D45 D(5,2,18,21) 43.1118 estimate D2E/DX2 ! ! D46 D(12,2,18,6) 94.5483 estimate D2E/DX2 ! ! D47 D(12,2,18,20) 15.5229 estimate D2E/DX2 ! ! D48 D(12,2,18,21) 158.714 estimate D2E/DX2 ! ! D49 D(16,2,18,6) -170.7627 estimate D2E/DX2 ! ! D50 D(16,2,18,20) 110.212 estimate D2E/DX2 ! ! D51 D(16,2,18,21) -106.5969 estimate D2E/DX2 ! ! D52 D(8,3,4,1) 35.9892 estimate D2E/DX2 ! ! D53 D(8,3,4,22) -144.0108 estimate D2E/DX2 ! ! D54 D(11,3,4,1) -179.9249 estimate D2E/DX2 ! ! D55 D(11,3,4,22) 0.0751 estimate D2E/DX2 ! ! D56 D(14,3,4,1) -84.8334 estimate D2E/DX2 ! ! D57 D(14,3,4,22) 95.1666 estimate D2E/DX2 ! ! D58 D(17,3,4,1) -62.607 estimate D2E/DX2 ! ! D59 D(17,3,4,22) 117.393 estimate D2E/DX2 ! ! D60 D(4,3,8,5) -36.158 estimate D2E/DX2 ! ! D61 D(4,3,8,9) -167.0241 estimate D2E/DX2 ! ! D62 D(4,3,8,10) 80.3252 estimate D2E/DX2 ! ! D63 D(11,3,8,5) 179.6671 estimate D2E/DX2 ! ! D64 D(11,3,8,9) 48.801 estimate D2E/DX2 ! ! D65 D(11,3,8,10) -63.8497 estimate D2E/DX2 ! ! D66 D(14,3,8,5) 64.3195 estimate D2E/DX2 ! ! D67 D(14,3,8,9) -66.5466 estimate D2E/DX2 ! ! D68 D(14,3,8,10) -179.1973 estimate D2E/DX2 ! ! D69 D(17,3,8,5) 88.4662 estimate D2E/DX2 ! ! D70 D(17,3,8,9) -42.3999 estimate D2E/DX2 ! ! D71 D(17,3,8,10) -155.0506 estimate D2E/DX2 ! ! D72 D(4,3,17,9) 138.5993 estimate D2E/DX2 ! ! D73 D(4,3,17,19) -142.4818 estimate D2E/DX2 ! ! D74 D(4,3,17,21) 74.3067 estimate D2E/DX2 ! ! D75 D(8,3,17,9) 21.0943 estimate D2E/DX2 ! ! D76 D(8,3,17,19) 100.0131 estimate D2E/DX2 ! ! D77 D(8,3,17,21) -43.1983 estimate D2E/DX2 ! ! D78 D(11,3,17,9) -94.5042 estimate D2E/DX2 ! ! D79 D(11,3,17,19) -15.5854 estimate D2E/DX2 ! ! D80 D(11,3,17,21) -158.7968 estimate D2E/DX2 ! ! D81 D(14,3,17,9) 170.8399 estimate D2E/DX2 ! ! D82 D(14,3,17,19) -110.2412 estimate D2E/DX2 ! ! D83 D(14,3,17,21) 106.5474 estimate D2E/DX2 ! ! D84 D(1,4,13,8) 90.9972 estimate D2E/DX2 ! ! D85 D(1,4,13,11) 152.0067 estimate D2E/DX2 ! ! D86 D(1,4,13,14) -111.4653 estimate D2E/DX2 ! ! D87 D(1,4,13,15) -0.0578 estimate D2E/DX2 ! ! D88 D(1,4,13,17) 119.6707 estimate D2E/DX2 ! ! D89 D(22,4,13,8) -139.3309 estimate D2E/DX2 ! ! D90 D(22,4,13,11) -78.3213 estimate D2E/DX2 ! ! D91 D(22,4,13,14) 18.2067 estimate D2E/DX2 ! ! D92 D(22,4,13,15) 129.6141 estimate D2E/DX2 ! ! D93 D(22,4,13,17) -110.6573 estimate D2E/DX2 ! ! D94 D(2,5,6,18) -46.4688 estimate D2E/DX2 ! ! D95 D(7,5,6,18) -152.5521 estimate D2E/DX2 ! ! D96 D(8,5,6,18) 87.1846 estimate D2E/DX2 ! ! D97 D(15,5,6,18) -0.2438 estimate D2E/DX2 ! ! D98 D(2,5,8,3) 0.0692 estimate D2E/DX2 ! ! D99 D(2,5,8,9) 133.0393 estimate D2E/DX2 ! ! D100 D(2,5,8,10) -108.4542 estimate D2E/DX2 ! ! D101 D(2,5,8,13) 44.8028 estimate D2E/DX2 ! ! D102 D(6,5,8,3) -132.9006 estimate D2E/DX2 ! ! D103 D(6,5,8,9) 0.0695 estimate D2E/DX2 ! ! D104 D(6,5,8,10) 118.576 estimate D2E/DX2 ! ! D105 D(6,5,8,13) -88.167 estimate D2E/DX2 ! ! D106 D(7,5,8,3) 108.5949 estimate D2E/DX2 ! ! D107 D(7,5,8,9) -118.435 estimate D2E/DX2 ! ! D108 D(7,5,8,10) 0.0715 estimate D2E/DX2 ! ! D109 D(7,5,8,13) 153.3285 estimate D2E/DX2 ! ! D110 D(15,5,8,3) -44.7065 estimate D2E/DX2 ! ! D111 D(15,5,8,9) 88.2636 estimate D2E/DX2 ! ! D112 D(15,5,8,10) -153.2299 estimate D2E/DX2 ! ! D113 D(15,5,8,13) 0.0271 estimate D2E/DX2 ! ! D114 D(6,5,15,1) -158.5809 estimate D2E/DX2 ! ! D115 D(6,5,15,12) -96.5205 estimate D2E/DX2 ! ! D116 D(6,5,15,13) 110.2977 estimate D2E/DX2 ! ! D117 D(6,5,15,16) -121.4696 estimate D2E/DX2 ! ! D118 D(6,5,15,18) 0.4499 estimate D2E/DX2 ! ! D119 D(7,5,15,1) -35.8585 estimate D2E/DX2 ! ! D120 D(7,5,15,12) 26.2019 estimate D2E/DX2 ! ! D121 D(7,5,15,13) -126.9799 estimate D2E/DX2 ! ! D122 D(7,5,15,16) 1.2528 estimate D2E/DX2 ! ! D123 D(7,5,15,18) 123.1723 estimate D2E/DX2 ! ! D124 D(8,5,15,1) 91.0643 estimate D2E/DX2 ! ! D125 D(8,5,15,12) 153.1247 estimate D2E/DX2 ! ! D126 D(8,5,15,13) -0.0572 estimate D2E/DX2 ! ! D127 D(8,5,15,16) 128.1756 estimate D2E/DX2 ! ! D128 D(8,5,15,18) -109.9049 estimate D2E/DX2 ! ! D129 D(5,6,18,2) 27.4921 estimate D2E/DX2 ! ! D130 D(5,6,18,15) 0.4799 estimate D2E/DX2 ! ! D131 D(5,6,18,20) 138.9948 estimate D2E/DX2 ! ! D132 D(5,6,18,21) -104.1511 estimate D2E/DX2 ! ! D133 D(3,8,9,17) 46.5544 estimate D2E/DX2 ! ! D134 D(5,8,9,17) -87.1145 estimate D2E/DX2 ! ! D135 D(10,8,9,17) 152.6238 estimate D2E/DX2 ! ! D136 D(13,8,9,17) 0.2956 estimate D2E/DX2 ! ! D137 D(5,8,13,4) -91.1231 estimate D2E/DX2 ! ! D138 D(5,8,13,11) -153.1883 estimate D2E/DX2 ! ! D139 D(5,8,13,14) -128.2906 estimate D2E/DX2 ! ! D140 D(5,8,13,15) -0.0572 estimate D2E/DX2 ! ! D141 D(5,8,13,17) 109.8097 estimate D2E/DX2 ! ! D142 D(9,8,13,4) 158.5214 estimate D2E/DX2 ! ! D143 D(9,8,13,11) 96.4562 estimate D2E/DX2 ! ! D144 D(9,8,13,14) 121.3539 estimate D2E/DX2 ! ! D145 D(9,8,13,15) -110.4126 estimate D2E/DX2 ! ! D146 D(9,8,13,17) -0.5458 estimate D2E/DX2 ! ! D147 D(10,8,13,4) 35.7073 estimate D2E/DX2 ! ! D148 D(10,8,13,11) -26.3579 estimate D2E/DX2 ! ! D149 D(10,8,13,14) -1.4602 estimate D2E/DX2 ! ! D150 D(10,8,13,15) 126.7733 estimate D2E/DX2 ! ! D151 D(10,8,13,17) -123.3599 estimate D2E/DX2 ! ! D152 D(8,9,17,3) -27.5417 estimate D2E/DX2 ! ! D153 D(8,9,17,13) -0.5819 estimate D2E/DX2 ! ! D154 D(8,9,17,19) -139.1036 estimate D2E/DX2 ! ! D155 D(8,9,17,21) 104.0412 estimate D2E/DX2 ! ! D156 D(3,13,15,1) -27.2134 estimate D2E/DX2 ! ! D157 D(3,13,15,2) 0.0465 estimate D2E/DX2 ! ! D158 D(3,13,15,5) 26.2169 estimate D2E/DX2 ! ! D159 D(3,13,15,12) 0.2108 estimate D2E/DX2 ! ! D160 D(3,13,15,16) -121.647 estimate D2E/DX2 ! ! D161 D(3,13,15,18) 109.6947 estimate D2E/DX2 ! ! D162 D(4,13,15,1) 0.032 estimate D2E/DX2 ! ! D163 D(4,13,15,2) 27.2919 estimate D2E/DX2 ! ! D164 D(4,13,15,5) 53.4623 estimate D2E/DX2 ! ! D165 D(4,13,15,12) 27.4562 estimate D2E/DX2 ! ! D166 D(4,13,15,16) -94.4016 estimate D2E/DX2 ! ! D167 D(4,13,15,18) 136.9401 estimate D2E/DX2 ! ! D168 D(8,13,15,1) -53.399 estimate D2E/DX2 ! ! D169 D(8,13,15,2) -26.1391 estimate D2E/DX2 ! ! D170 D(8,13,15,5) 0.0313 estimate D2E/DX2 ! ! D171 D(8,13,15,12) -25.9749 estimate D2E/DX2 ! ! D172 D(8,13,15,16) -147.8326 estimate D2E/DX2 ! ! D173 D(8,13,15,18) 83.5091 estimate D2E/DX2 ! ! D174 D(11,13,15,1) -27.3452 estimate D2E/DX2 ! ! D175 D(11,13,15,2) -0.0853 estimate D2E/DX2 ! ! D176 D(11,13,15,5) 26.0851 estimate D2E/DX2 ! ! D177 D(11,13,15,12) 0.079 estimate D2E/DX2 ! ! D178 D(11,13,15,16) -121.7788 estimate D2E/DX2 ! ! D179 D(11,13,15,18) 109.5629 estimate D2E/DX2 ! ! D180 D(14,13,15,1) 94.4613 estimate D2E/DX2 ! ! D181 D(14,13,15,2) 121.7211 estimate D2E/DX2 ! ! D182 D(14,13,15,5) 147.8915 estimate D2E/DX2 ! ! D183 D(14,13,15,12) 121.8854 estimate D2E/DX2 ! ! D184 D(14,13,15,16) 0.0277 estimate D2E/DX2 ! ! D185 D(14,13,15,18) -128.6306 estimate D2E/DX2 ! ! D186 D(17,13,15,1) -136.8834 estimate D2E/DX2 ! ! D187 D(17,13,15,2) -109.6235 estimate D2E/DX2 ! ! D188 D(17,13,15,5) -83.4531 estimate D2E/DX2 ! ! D189 D(17,13,15,12) -109.4592 estimate D2E/DX2 ! ! D190 D(17,13,15,16) 128.683 estimate D2E/DX2 ! ! D191 D(17,13,15,18) 0.0247 estimate D2E/DX2 ! ! D192 D(4,13,17,9) -22.5914 estimate D2E/DX2 ! ! D193 D(4,13,17,19) 76.2324 estimate D2E/DX2 ! ! D194 D(4,13,17,21) -120.2986 estimate D2E/DX2 ! ! D195 D(8,13,17,9) 0.2343 estimate D2E/DX2 ! ! D196 D(8,13,17,19) 99.0581 estimate D2E/DX2 ! ! D197 D(8,13,17,21) -97.4729 estimate D2E/DX2 ! ! D198 D(11,13,17,9) -45.5557 estimate D2E/DX2 ! ! D199 D(11,13,17,19) 53.2681 estimate D2E/DX2 ! ! D200 D(11,13,17,21) -143.2629 estimate D2E/DX2 ! ! D201 D(14,13,17,9) -143.4875 estimate D2E/DX2 ! ! D202 D(14,13,17,19) -44.6637 estimate D2E/DX2 ! ! D203 D(14,13,17,21) 118.8053 estimate D2E/DX2 ! ! D204 D(15,13,17,9) 89.9914 estimate D2E/DX2 ! ! D205 D(15,13,17,19) -171.1849 estimate D2E/DX2 ! ! D206 D(15,13,17,21) -7.7158 estimate D2E/DX2 ! ! D207 D(1,15,18,6) 22.6678 estimate D2E/DX2 ! ! D208 D(1,15,18,20) -76.2607 estimate D2E/DX2 ! ! D209 D(1,15,18,21) 120.2695 estimate D2E/DX2 ! ! D210 D(5,15,18,6) -0.1932 estimate D2E/DX2 ! ! D211 D(5,15,18,20) -99.1217 estimate D2E/DX2 ! ! D212 D(5,15,18,21) 97.4085 estimate D2E/DX2 ! ! D213 D(12,15,18,6) 45.6036 estimate D2E/DX2 ! ! D214 D(12,15,18,20) -53.3249 estimate D2E/DX2 ! ! D215 D(12,15,18,21) 143.2054 estimate D2E/DX2 ! ! D216 D(13,15,18,6) -89.9243 estimate D2E/DX2 ! ! D217 D(13,15,18,20) 171.1472 estimate D2E/DX2 ! ! D218 D(13,15,18,21) 7.6775 estimate D2E/DX2 ! ! D219 D(16,15,18,6) 143.5455 estimate D2E/DX2 ! ! D220 D(16,15,18,20) 44.617 estimate D2E/DX2 ! ! D221 D(16,15,18,21) -118.8527 estimate D2E/DX2 ! ! D222 D(3,17,21,18) -38.3929 estimate D2E/DX2 ! ! D223 D(9,17,21,18) -79.925 estimate D2E/DX2 ! ! D224 D(13,17,21,18) 12.6171 estimate D2E/DX2 ! ! D225 D(19,17,21,18) -179.5498 estimate D2E/DX2 ! ! D226 D(2,18,21,17) 38.4272 estimate D2E/DX2 ! ! D227 D(6,18,21,17) 79.9054 estimate D2E/DX2 ! ! D228 D(15,18,21,17) -12.6049 estimate D2E/DX2 ! ! D229 D(20,18,21,17) 179.5653 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.331415 0.762770 -0.638121 2 6 0 -1.313356 1.400612 0.190513 3 6 0 -1.314435 -1.400341 0.188689 4 6 0 -2.331566 -0.760773 -0.639895 5 6 0 -0.970192 0.760610 1.441934 6 1 0 -0.038012 1.148443 1.929588 7 1 0 -1.841743 1.149888 2.027667 8 6 0 -0.971637 -0.762091 1.441037 9 1 0 -0.040801 -1.152299 1.929353 10 1 0 -1.844678 -1.150340 2.025238 11 1 0 -1.308786 -2.521858 0.190378 12 1 0 -1.306921 2.522124 0.193502 13 6 0 0.395585 -0.659569 -0.980537 14 1 0 0.346475 -1.065415 -2.025072 15 6 0 0.395650 0.660059 -0.980334 16 1 0 0.346081 1.066551 -2.024595 17 6 0 1.471058 -1.142651 -0.200237 18 6 0 1.471690 1.142297 -0.200215 19 8 0 2.013048 -2.209087 0.038776 20 8 0 2.014353 2.208467 0.038529 21 8 0 2.213763 -0.000369 0.114157 22 1 0 -3.034690 -1.327499 -1.213774 23 1 0 -3.035208 1.330818 -1.209870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459425 0.000000 3 C 2.529212 2.800954 0.000000 4 C 1.523544 2.529410 1.459505 0.000000 5 C 2.485872 1.446865 2.521673 2.915811 0.000000 6 H 3.464328 2.171283 3.340102 3.937986 1.121241 7 H 2.737894 1.928002 3.188034 3.317595 1.119920 8 C 2.914978 2.521481 1.446806 2.485897 1.522702 9 H 3.937807 3.340706 2.171078 3.464380 2.181873 10 H 3.315175 3.186829 1.927841 2.737107 2.180986 11 H 3.538497 3.922472 1.121532 2.199284 3.529254 12 H 2.199207 1.121534 3.922475 3.538624 2.185154 13 C 3.094644 2.921674 2.200000 2.750205 3.122599 14 H 3.526611 3.707444 2.787747 3.030416 4.133777 15 C 2.750371 2.200000 2.921687 3.093924 2.782628 16 H 3.030442 2.787836 3.706952 3.525096 3.720618 17 C 4.275648 3.791283 2.824294 3.846957 3.504116 18 C 3.847000 2.824159 3.791932 4.275482 2.967344 19 O 5.307022 4.910999 3.427636 4.629673 4.437080 20 O 4.629643 3.427736 4.911911 5.306944 3.601853 21 O 4.669791 3.795938 3.796532 4.669778 3.532655 22 H 2.279298 3.518182 2.220695 1.070000 3.959184 23 H 1.070000 2.220522 3.517990 2.279196 3.409031 6 7 8 9 10 6 H 0.000000 7 H 1.806396 0.000000 8 C 2.181852 2.181028 0.000000 9 H 2.300744 2.924572 1.121236 0.000000 10 H 2.925337 2.300231 1.119924 1.806425 0.000000 11 H 4.255682 4.140216 2.185084 2.550982 2.352648 12 H 2.551690 2.352281 3.529140 4.256480 4.139013 13 C 3.453367 4.162819 2.782773 2.983400 3.780783 14 H 4.548443 5.110827 3.720663 3.974293 4.605797 15 C 2.982319 3.780731 3.123303 3.455635 4.162941 16 H 3.973637 4.605903 4.134116 4.550459 5.110301 17 C 3.473119 4.603687 2.967383 2.611697 3.993357 18 C 2.610613 3.992788 3.505745 3.476760 4.605119 19 O 4.365207 5.486147 3.601177 2.984858 4.466433 20 O 2.985290 4.466177 4.439300 4.369625 5.488235 21 O 3.112242 4.629442 3.533780 3.115275 4.630940 22 H 4.999109 4.250589 3.409383 4.344343 3.455244 23 H 4.344265 3.455248 3.958017 4.998706 4.247285 11 12 13 14 15 11 H 0.000000 12 H 5.043983 0.000000 13 C 2.782812 3.794741 0.000000 14 H 3.125593 4.530588 1.121684 0.000000 15 C 3.794768 2.782790 1.319628 2.017711 0.000000 16 H 4.530052 3.125870 2.017919 2.131966 1.121683 17 C 3.127671 4.615492 1.413817 2.144918 2.239379 18 C 4.616236 3.127238 2.239113 3.077369 1.413860 19 O 3.339968 5.781911 2.460934 2.888757 3.447690 20 O 5.782931 3.339649 3.447396 4.214092 2.460864 21 O 4.332675 4.331799 2.222313 3.032720 2.222524 22 H 2.525249 4.448057 3.502473 3.487000 3.971412 23 H 4.447959 2.525003 3.972980 4.224011 3.503340 16 17 18 19 20 16 H 0.000000 17 C 3.078056 0.000000 18 C 2.145016 2.284948 0.000000 19 O 4.214983 1.219905 3.403228 0.000000 20 O 2.888526 3.403259 1.219919 4.417555 0.000000 21 O 3.033284 1.398307 1.398280 2.219101 2.219108 22 H 4.221199 4.622033 5.237810 5.275011 6.290005 23 H 3.488084 5.238687 4.622453 6.290861 5.275115 21 22 23 21 O 0.000000 22 H 5.574131 0.000000 23 H 5.574657 2.658320 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 2.352619 -0.762888 -0.763302 2 6 0 1.375379 -1.400710 0.113114 3 6 0 1.376517 1.400243 0.111340 4 6 0 2.352766 0.760655 -0.765027 5 6 0 1.092574 -0.760738 1.379556 6 1 0 0.184797 -1.148542 1.911279 7 1 0 1.991155 -1.150082 1.922864 8 6 0 1.094054 0.761963 1.378645 9 1 0 0.187693 1.152200 1.910994 10 1 0 1.994092 1.150145 1.920380 11 1 0 1.371015 2.521760 0.113338 12 1 0 1.369035 -2.522221 0.116368 13 6 0 -0.387574 0.659603 -0.974677 14 1 0 -0.388523 1.065487 -2.020350 15 6 0 -0.387699 -0.660025 -0.974518 16 1 0 -0.388220 -1.066479 -2.019969 17 6 0 -1.424419 1.142710 -0.143749 18 6 0 -1.425170 -1.142237 -0.143779 19 8 0 -1.954284 2.209166 0.120983 20 8 0 -1.955833 -2.208389 0.120642 21 8 0 -2.151276 0.000454 0.205812 22 1 0 3.027630 1.327367 -1.371900 23 1 0 3.028194 -1.330950 -1.368120 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2387276 0.8470617 0.6461304 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.1491391955 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = 0.554387867226E-01 A.U. after 17 cycles Convg = 0.7222D-08 -V/T = 1.0012 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.58939 -1.44405 -1.43913 -1.37376 -1.26029 Alpha occ. eigenvalues -- -1.18571 -1.15473 -0.99057 -0.89142 -0.85345 Alpha occ. eigenvalues -- -0.82038 -0.81873 -0.68246 -0.66009 -0.65491 Alpha occ. eigenvalues -- -0.65317 -0.62641 -0.59718 -0.57790 -0.56612 Alpha occ. eigenvalues -- -0.55381 -0.53606 -0.53382 -0.52165 -0.52164 Alpha occ. eigenvalues -- -0.47806 -0.46466 -0.46228 -0.44925 -0.44205 Alpha occ. eigenvalues -- -0.42994 -0.41958 -0.35619 -0.33675 Alpha virt. eigenvalues -- -0.04117 -0.02191 0.02342 0.05111 0.05323 Alpha virt. eigenvalues -- 0.08275 0.10719 0.10892 0.11042 0.11872 Alpha virt. eigenvalues -- 0.12135 0.12425 0.13402 0.13613 0.14230 Alpha virt. eigenvalues -- 0.14380 0.14505 0.14999 0.15781 0.15914 Alpha virt. eigenvalues -- 0.16072 0.16413 0.17196 0.17238 0.18821 Alpha virt. eigenvalues -- 0.20296 0.23145 0.23557 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.154669 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.064117 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.064068 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.154660 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.146150 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.884324 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.907435 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.146207 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.884311 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.907448 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.860423 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860429 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.220628 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.840608 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.220548 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.840589 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.661171 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.661235 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.261123 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.261157 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.293088 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.852782 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.852829 Mulliken atomic charges: 1 1 C -0.154669 2 C -0.064117 3 C -0.064068 4 C -0.154660 5 C -0.146150 6 H 0.115676 7 H 0.092565 8 C -0.146207 9 H 0.115689 10 H 0.092552 11 H 0.139577 12 H 0.139571 13 C -0.220628 14 H 0.159392 15 C -0.220548 16 H 0.159411 17 C 0.338829 18 C 0.338765 19 O -0.261123 20 O -0.261157 21 O -0.293088 22 H 0.147218 23 H 0.147171 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007498 2 C 0.075454 3 C 0.075509 4 C -0.007442 5 C 0.062091 8 C 0.062034 13 C -0.061236 15 C -0.061137 17 C 0.338829 18 C 0.338765 19 O -0.261123 20 O -0.261157 21 O -0.293088 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.0401 Y= -0.0004 Z= -1.2842 Tot= 6.1751 N-N= 4.681491391955D+02 E-N=-8.383997337804D+02 KE=-4.709652550089D+01 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 0.054345488 -0.095369226 0.046440447 2 6 -0.045952843 -0.015987853 -0.078305574 3 6 -0.045925340 0.016098821 -0.078432944 4 6 0.054365775 0.095258787 0.046843895 5 6 0.002497241 -0.012271340 0.022993306 6 1 0.001718072 0.000247879 -0.004103200 7 1 -0.003616360 -0.003967892 0.021001348 8 6 0.002493337 0.012239629 0.023071063 9 1 0.001728269 -0.000235104 -0.004088849 10 1 -0.003636194 0.003948398 0.021016092 11 1 0.008770509 0.012320221 -0.006307398 12 1 0.008750370 -0.012318967 -0.006315763 13 6 -0.070518895 -0.130741753 -0.055719879 14 1 -0.017817866 -0.019225633 0.012035996 15 6 -0.070391305 0.130756066 -0.055573647 16 1 -0.017800158 0.019197117 0.012065807 17 6 0.053555786 -0.034695413 0.021050968 18 6 0.053557311 0.034733445 0.021045279 19 8 -0.001673203 -0.006097932 0.008273571 20 8 -0.001660765 0.006085809 0.008279923 21 8 0.048240306 -0.000009310 0.048688043 22 1 -0.005515453 -0.004217073 -0.011966786 23 1 -0.005514083 0.004251324 -0.011991697 ------------------------------------------------------------------- Cartesian Forces: Max 0.130756066 RMS 0.040761709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.068877773 RMS 0.010497858 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00977 0.01183 0.01406 0.01637 0.01890 Eigenvalues --- 0.02113 0.02192 0.02543 0.02621 0.02658 Eigenvalues --- 0.02702 0.02935 0.03028 0.03042 0.03408 Eigenvalues --- 0.03844 0.03989 0.04196 0.04241 0.04552 Eigenvalues --- 0.04635 0.04690 0.05124 0.05256 0.05310 Eigenvalues --- 0.05612 0.05961 0.05990 0.06024 0.06149 Eigenvalues --- 0.06672 0.06811 0.07438 0.08647 0.08730 Eigenvalues --- 0.10448 0.11172 0.12029 0.12202 0.12957 Eigenvalues --- 0.16750 0.16954 0.17953 0.21090 0.22897 Eigenvalues --- 0.23056 0.23176 0.24101 0.27017 0.27261 Eigenvalues --- 0.27981 0.28109 0.28259 0.28641 0.31572 Eigenvalues --- 0.31572 0.36239 0.37230 0.37230 0.42169 Eigenvalues --- 0.48409 0.95419 0.95426 RFO step: Lambda=-1.12656324D-01 EMin= 9.77113977D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.597 Iteration 1 RMS(Cart)= 0.01601343 RMS(Int)= 0.00028874 Iteration 2 RMS(Cart)= 0.00017661 RMS(Int)= 0.00015327 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00015327 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75791 -0.02307 0.00000 -0.05219 -0.05199 2.70592 R2 2.87908 -0.05498 0.00000 -0.11743 -0.11687 2.76221 R3 5.19745 -0.02436 0.00000 -0.06046 -0.06034 5.13711 R4 2.02201 0.01229 0.00000 0.01513 0.01513 2.03713 R5 2.73418 0.02079 0.00000 0.03589 0.03592 2.77010 R6 2.11939 0.00216 0.00000 -0.00563 -0.00537 2.11403 R7 4.15740 -0.01358 0.00000 -0.02811 -0.02849 4.12890 R8 5.26825 -0.01339 0.00000 -0.04216 -0.04221 5.22604 R9 5.33689 0.02773 0.00000 0.04757 0.04775 5.38463 R10 2.75806 -0.02312 0.00000 -0.05228 -0.05208 2.70599 R11 2.73407 0.02082 0.00000 0.03594 0.03597 2.77003 R12 2.11939 0.00216 0.00000 -0.00563 -0.00537 2.11402 R13 4.15740 -0.01359 0.00000 -0.02813 -0.02851 4.12889 R14 5.26808 -0.01339 0.00000 -0.04218 -0.04222 5.22586 R15 5.33714 0.02774 0.00000 0.04762 0.04779 5.38493 R16 5.19713 -0.02435 0.00000 -0.06044 -0.06032 5.13682 R17 2.02201 0.01228 0.00000 0.01511 0.01511 2.03712 R18 2.11884 0.00490 0.00000 0.00251 0.00246 2.12130 R19 2.11634 0.01242 0.00000 0.01730 0.01730 2.13364 R20 2.87749 -0.01607 0.00000 -0.02686 -0.02708 2.85041 R21 5.25840 0.01296 0.00000 0.02581 0.02580 5.28421 R22 4.93334 0.00323 0.00000 0.00668 0.00674 4.94009 R23 2.11883 0.00490 0.00000 0.00251 0.00246 2.12129 R24 2.11635 0.01243 0.00000 0.01732 0.01732 2.13367 R25 5.25868 0.01295 0.00000 0.02580 0.02579 5.28447 R26 4.93539 0.00323 0.00000 0.00673 0.00679 4.94218 R27 5.25875 -0.01915 0.00000 -0.04990 -0.05018 5.20857 R28 5.25871 -0.01914 0.00000 -0.04987 -0.05016 5.20856 R29 2.11968 0.00019 0.00000 -0.00246 -0.00253 2.11714 R30 2.49374 0.06888 0.00000 0.08984 0.08967 2.58341 R31 2.67173 0.05098 0.00000 0.08020 0.08046 2.75219 R32 2.11967 0.00018 0.00000 -0.00248 -0.00256 2.11712 R33 2.67181 0.05099 0.00000 0.08023 0.08048 2.75229 R34 2.30529 0.00621 0.00000 0.00347 0.00347 2.30876 R35 2.64242 0.06528 0.00000 0.05738 0.05725 2.69967 R36 2.30531 0.00620 0.00000 0.00347 0.00347 2.30878 R37 2.64237 0.06527 0.00000 0.05737 0.05724 2.69960 A1 2.02392 0.01082 0.00000 0.01984 0.01991 2.04384 A2 2.12963 -0.00668 0.00000 -0.01206 -0.01209 2.11754 A3 1.53340 0.01175 0.00000 0.01952 0.01967 1.55307 A4 2.12963 -0.00413 0.00000 -0.00778 -0.00784 2.12180 A5 2.22121 -0.00677 0.00000 -0.01446 -0.01458 2.20663 A6 2.05241 -0.00339 0.00000 -0.00140 -0.00142 2.05099 A7 2.02924 0.00819 0.00000 0.01603 0.01602 2.04527 A8 1.48240 0.00231 0.00000 0.00120 0.00139 1.48379 A9 2.17655 0.00740 0.00000 0.00720 0.00689 2.18344 A10 2.02491 -0.00546 0.00000 -0.01316 -0.01312 2.01178 A11 2.08639 0.00657 0.00000 0.01688 0.01681 2.10320 A12 1.41548 -0.00364 0.00000 -0.00730 -0.00735 1.40813 A13 1.68960 -0.00530 0.00000 -0.01546 -0.01552 1.67408 A14 1.65708 -0.00613 0.00000 -0.00937 -0.00917 1.64791 A15 0.78429 0.00904 0.00000 0.01652 0.01645 0.80074 A16 2.05242 -0.00340 0.00000 -0.00142 -0.00144 2.05098 A17 2.02926 0.00818 0.00000 0.01602 0.01602 2.04528 A18 1.48241 0.00233 0.00000 0.00125 0.00144 1.48386 A19 2.17629 0.00742 0.00000 0.00721 0.00690 2.18319 A20 2.02488 -0.00546 0.00000 -0.01316 -0.01311 2.01177 A21 2.08657 0.00656 0.00000 0.01687 0.01681 2.10338 A22 1.41544 -0.00365 0.00000 -0.00731 -0.00736 1.40808 A23 1.68941 -0.00530 0.00000 -0.01547 -0.01554 1.67387 A24 1.65738 -0.00612 0.00000 -0.00934 -0.00914 1.64824 A25 0.78425 0.00903 0.00000 0.01652 0.01644 0.80069 A26 2.02359 0.01083 0.00000 0.01988 0.01995 2.04354 A27 1.53404 0.01175 0.00000 0.01952 0.01968 1.55371 A28 2.12980 -0.00415 0.00000 -0.00781 -0.00787 2.12193 A29 2.12980 -0.00668 0.00000 -0.01207 -0.01209 2.11770 A30 2.22016 -0.00676 0.00000 -0.01444 -0.01455 2.20560 A31 2.00463 -0.00020 0.00000 0.00443 0.00431 2.00895 A32 1.68508 0.01108 0.00000 0.02996 0.02996 1.71504 A33 2.02818 -0.00485 0.00000 -0.01416 -0.01414 2.01404 A34 1.87476 -0.00225 0.00000 -0.00682 -0.00688 1.86788 A35 1.92510 0.00621 0.00000 0.00614 0.00622 1.93133 A36 1.55381 0.00002 0.00000 0.00008 0.00013 1.55394 A37 1.92534 -0.01068 0.00000 -0.01895 -0.01897 1.90637 A38 2.58646 0.00292 0.00000 0.01305 0.01305 2.59951 A39 1.53461 0.00817 0.00000 0.01129 0.01124 1.54584 A40 1.69627 0.00899 0.00000 0.01499 0.01488 1.71116 A41 2.02849 -0.00486 0.00000 -0.01418 -0.01416 2.01433 A42 2.00441 -0.00019 0.00000 0.00447 0.00435 2.00877 A43 1.68494 0.01107 0.00000 0.02995 0.02995 1.71489 A44 1.92514 0.00619 0.00000 0.00611 0.00619 1.93133 A45 1.92528 -0.01067 0.00000 -0.01892 -0.01894 1.90634 A46 1.53399 0.00817 0.00000 0.01128 0.01122 1.54522 A47 1.87480 -0.00225 0.00000 -0.00682 -0.00688 1.86792 A48 1.55472 0.00002 0.00000 0.00007 0.00012 1.55484 A49 2.58624 0.00293 0.00000 0.01306 0.01306 2.59930 A50 1.69529 0.00898 0.00000 0.01498 0.01487 1.71015 A51 1.91418 -0.01038 0.00000 -0.01731 -0.01748 1.89669 A52 0.93187 -0.00046 0.00000 -0.00031 -0.00037 0.93149 A53 0.81747 0.00182 0.00000 0.00269 0.00276 0.82022 A54 1.62944 0.00387 0.00000 0.00126 0.00149 1.63093 A55 1.60763 -0.01174 0.00000 -0.01951 -0.01966 1.58797 A56 2.30956 0.00030 0.00000 0.00399 0.00340 2.31296 A57 0.80693 0.00326 0.00000 0.00418 0.00414 0.81106 A58 2.45832 0.00200 0.00000 -0.00552 -0.00548 2.45284 A59 1.60754 -0.00817 0.00000 -0.01128 -0.01123 1.59631 A60 1.45139 -0.00321 0.00000 -0.00676 -0.00684 1.44454 A61 1.69399 -0.00195 0.00000 -0.01243 -0.01230 1.68169 A62 2.30390 -0.00772 0.00000 -0.01264 -0.01273 2.29117 A63 1.57580 0.00379 0.00000 0.01350 0.01328 1.58908 A64 1.94117 0.00423 0.00000 0.01411 0.01393 1.95510 A65 2.00824 0.00419 0.00000 0.01237 0.01231 2.02055 A66 1.91938 -0.00187 0.00000 -0.01254 -0.01226 1.90711 A67 0.93185 -0.00045 0.00000 -0.00030 -0.00036 0.93150 A68 0.81741 0.00183 0.00000 0.00271 0.00278 0.82019 A69 1.60812 -0.01176 0.00000 -0.01954 -0.01969 1.58843 A70 1.62932 0.00386 0.00000 0.00124 0.00146 1.63078 A71 2.30936 0.00031 0.00000 0.00400 0.00341 2.31277 A72 1.91416 -0.01038 0.00000 -0.01732 -0.01749 1.89667 A73 0.80698 0.00325 0.00000 0.00417 0.00412 0.81110 A74 1.60705 -0.00817 0.00000 -0.01128 -0.01123 1.59582 A75 2.45850 0.00200 0.00000 -0.00552 -0.00547 2.45303 A76 1.45144 -0.00322 0.00000 -0.00678 -0.00686 1.44458 A77 2.30389 -0.00772 0.00000 -0.01265 -0.01273 2.29116 A78 1.69429 -0.00195 0.00000 -0.01242 -0.01228 1.68200 A79 1.57546 0.00377 0.00000 0.01346 0.01324 1.58870 A80 1.94148 0.00422 0.00000 0.01409 0.01390 1.95538 A81 1.91899 -0.00185 0.00000 -0.01249 -0.01221 1.90678 A82 2.00833 0.00419 0.00000 0.01237 0.01231 2.02064 A83 0.81818 0.00166 0.00000 0.00311 0.00302 0.82120 A84 1.90863 0.00399 0.00000 0.00499 0.00476 1.91339 A85 2.17417 -0.00687 0.00000 -0.01150 -0.01138 2.16279 A86 1.58174 -0.00586 0.00000 -0.00845 -0.00844 1.57330 A87 1.66514 0.00246 0.00000 -0.00420 -0.00441 1.66072 A88 1.69829 -0.00615 0.00000 -0.00961 -0.00946 1.68883 A89 2.41103 -0.00631 0.00000 -0.01276 -0.01272 2.39831 A90 1.82245 0.00620 0.00000 0.01777 0.01749 1.83993 A91 2.01984 0.00233 0.00000 0.00082 0.00079 2.02063 A92 0.81843 0.00165 0.00000 0.00309 0.00300 0.82143 A93 1.90886 0.00399 0.00000 0.00499 0.00477 1.91363 A94 2.17365 -0.00686 0.00000 -0.01149 -0.01137 2.16228 A95 1.58162 -0.00585 0.00000 -0.00843 -0.00843 1.57320 A96 1.66647 0.00246 0.00000 -0.00420 -0.00441 1.66206 A97 1.69653 -0.00613 0.00000 -0.00959 -0.00945 1.68709 A98 2.41077 -0.00630 0.00000 -0.01272 -0.01268 2.39809 A99 1.82268 0.00618 0.00000 0.01774 0.01745 1.84013 A100 2.01986 0.00233 0.00000 0.00081 0.00079 2.02065 A101 1.91255 -0.00809 0.00000 -0.00788 -0.00792 1.90462 D1 -0.62948 0.00232 0.00000 0.00167 0.00187 -0.62761 D2 3.13892 0.00528 0.00000 0.00404 0.00418 -3.14008 D3 1.47905 0.01044 0.00000 0.02142 0.02164 1.50070 D4 1.09157 -0.00063 0.00000 -0.00486 -0.00499 1.08658 D5 2.51212 -0.00132 0.00000 -0.00326 -0.00320 2.50892 D6 -0.00267 0.00164 0.00000 -0.00090 -0.00088 -0.00355 D7 -1.66254 0.00680 0.00000 0.01648 0.01658 -1.64596 D8 -2.05002 -0.00427 0.00000 -0.00980 -0.01006 -2.06007 D9 0.00123 0.00000 0.00000 -0.00003 -0.00003 0.00120 D10 -0.80708 -0.00494 0.00000 -0.01179 -0.01202 -0.81910 D11 -3.14036 -0.00364 0.00000 -0.00496 -0.00509 3.13773 D12 0.80880 0.00495 0.00000 0.01177 0.01200 0.82080 D13 0.00048 0.00001 0.00000 0.00001 0.00000 0.00049 D14 -2.33279 0.00131 0.00000 0.00684 0.00694 -2.32586 D15 -3.14036 0.00364 0.00000 0.00491 0.00505 -3.13531 D16 2.33451 -0.00130 0.00000 -0.00685 -0.00695 2.32757 D17 0.00124 0.00000 0.00000 -0.00002 -0.00002 0.00122 D18 -1.58925 0.00148 0.00000 -0.00040 -0.00059 -1.58984 D19 -2.65417 -0.00280 0.00000 -0.00558 -0.00571 -2.65988 D20 -0.00101 0.00001 0.00000 0.00004 0.00004 -0.00097 D21 1.94375 0.00358 0.00000 0.01274 0.01259 1.95634 D22 -2.09051 0.01513 0.00000 0.03698 0.03679 -2.05372 D23 2.43096 -0.00010 0.00000 0.00011 0.00005 2.43102 D24 1.36604 -0.00438 0.00000 -0.00508 -0.00507 1.36098 D25 -2.26398 -0.00157 0.00000 0.00055 0.00068 -2.26330 D26 -0.31922 0.00200 0.00000 0.01325 0.01323 -0.30599 D27 1.92970 0.01355 0.00000 0.03749 0.03743 1.96714 D28 2.91370 -0.00371 0.00000 -0.01450 -0.01460 2.89910 D29 -1.40326 -0.00027 0.00000 -0.00444 -0.00427 -1.40753 D30 0.62979 -0.00792 0.00000 -0.01382 -0.01391 0.61588 D31 -0.85316 -0.00182 0.00000 -0.00651 -0.00660 -0.85976 D32 1.11306 0.00162 0.00000 0.00355 0.00373 1.11679 D33 -3.13707 -0.00603 0.00000 -0.00582 -0.00592 3.14020 D34 1.16018 -0.00865 0.00000 -0.02588 -0.02625 1.13393 D35 3.12640 -0.00521 0.00000 -0.01582 -0.01592 3.11048 D36 -1.12373 -0.01285 0.00000 -0.02519 -0.02557 -1.14929 D37 0.73827 -0.00967 0.00000 -0.01863 -0.01836 0.71991 D38 2.70449 -0.00622 0.00000 -0.00857 -0.00804 2.69646 D39 -1.54563 -0.01387 0.00000 -0.01794 -0.01768 -1.56332 D40 -2.41838 0.00937 0.00000 0.01535 0.01537 -2.40300 D41 2.48555 0.00893 0.00000 0.02497 0.02510 2.51065 D42 -1.29848 0.00955 0.00000 0.01731 0.01729 -1.28118 D43 -0.36746 0.00401 0.00000 0.00985 0.00970 -0.35776 D44 -1.74671 0.00357 0.00000 0.01947 0.01943 -1.72728 D45 0.75244 0.00420 0.00000 0.01181 0.01162 0.76407 D46 1.65018 -0.00079 0.00000 -0.00239 -0.00243 1.64775 D47 0.27093 -0.00123 0.00000 0.00723 0.00730 0.27823 D48 2.77008 -0.00060 0.00000 -0.00043 -0.00051 2.76958 D49 -2.98037 -0.00213 0.00000 -0.01484 -0.01509 -2.99546 D50 1.92356 -0.00257 0.00000 -0.00523 -0.00536 1.91820 D51 -1.86047 -0.00195 0.00000 -0.01288 -0.01317 -1.87364 D52 0.62813 -0.00231 0.00000 -0.00161 -0.00181 0.62633 D53 -2.51346 0.00133 0.00000 0.00331 0.00325 -2.51022 D54 -3.14028 -0.00528 0.00000 -0.00400 -0.00414 3.13876 D55 0.00131 -0.00164 0.00000 0.00093 0.00091 0.00222 D56 -1.48062 -0.01043 0.00000 -0.02137 -0.02160 -1.50222 D57 1.66097 -0.00679 0.00000 -0.01645 -0.01655 1.64442 D58 -1.09270 0.00065 0.00000 0.00495 0.00507 -1.08762 D59 2.04889 0.00429 0.00000 0.00987 0.01012 2.05902 D60 -0.63108 0.00790 0.00000 0.01377 0.01387 -0.61720 D61 -2.91512 0.00371 0.00000 0.01449 0.01458 -2.90054 D62 1.40194 0.00026 0.00000 0.00443 0.00426 1.40620 D63 3.13578 0.00602 0.00000 0.00580 0.00590 -3.14150 D64 0.85174 0.00183 0.00000 0.00652 0.00661 0.85835 D65 -1.11439 -0.00162 0.00000 -0.00354 -0.00372 -1.11810 D66 1.12259 0.01286 0.00000 0.02520 0.02558 1.14817 D67 -1.16146 0.00866 0.00000 0.02591 0.02629 -1.13517 D68 -3.12758 0.00522 0.00000 0.01586 0.01596 -3.11162 D69 1.54403 0.01386 0.00000 0.01791 0.01765 1.56167 D70 -0.74002 0.00966 0.00000 0.01862 0.01835 -0.72166 D71 -2.70614 0.00622 0.00000 0.00856 0.00803 -2.69811 D72 2.41901 -0.00938 0.00000 -0.01538 -0.01541 2.40361 D73 -2.48678 -0.00893 0.00000 -0.02499 -0.02513 -2.51190 D74 1.29690 -0.00955 0.00000 -0.01732 -0.01730 1.27959 D75 0.36817 -0.00401 0.00000 -0.00986 -0.00971 0.35846 D76 1.74556 -0.00356 0.00000 -0.01947 -0.01943 1.72613 D77 -0.75395 -0.00418 0.00000 -0.01180 -0.01161 -0.76556 D78 -1.64941 0.00079 0.00000 0.00238 0.00242 -1.64699 D79 -0.27202 0.00123 0.00000 -0.00723 -0.00730 -0.27932 D80 -2.77153 0.00061 0.00000 0.00044 0.00052 -2.77101 D81 2.98172 0.00214 0.00000 0.01487 0.01512 2.99684 D82 -1.92407 0.00258 0.00000 0.00526 0.00540 -1.91868 D83 1.85960 0.00196 0.00000 0.01293 0.01322 1.87282 D84 1.58820 -0.00146 0.00000 0.00045 0.00064 1.58884 D85 2.65302 0.00283 0.00000 0.00567 0.00580 2.65882 D86 -1.94544 -0.00356 0.00000 -0.01270 -0.01254 -1.95798 D87 -0.00101 0.00001 0.00000 0.00004 0.00004 -0.00097 D88 2.08865 -0.01512 0.00000 -0.03697 -0.03678 2.05187 D89 -2.43178 0.00010 0.00000 -0.00010 -0.00004 -2.43183 D90 -1.36696 0.00439 0.00000 0.00512 0.00511 -1.36186 D91 0.31777 -0.00200 0.00000 -0.01325 -0.01323 0.30453 D92 2.26219 0.00157 0.00000 -0.00052 -0.00065 2.26154 D93 -1.93133 -0.01356 0.00000 -0.03752 -0.03746 -1.96880 D94 -0.81103 0.00581 0.00000 0.01281 0.01269 -0.79835 D95 -2.66254 -0.00603 0.00000 -0.02111 -0.02121 -2.68375 D96 1.52166 0.00471 0.00000 0.00250 0.00236 1.52402 D97 -0.00426 -0.00381 0.00000 -0.00937 -0.00949 -0.01375 D98 0.00121 -0.00001 0.00000 -0.00002 -0.00002 0.00119 D99 2.32197 0.00134 0.00000 -0.00088 -0.00098 2.32100 D100 -1.89288 -0.00423 0.00000 -0.01727 -0.01732 -1.91020 D101 0.78196 -0.00141 0.00000 -0.00484 -0.00505 0.77691 D102 -2.31955 -0.00134 0.00000 0.00086 0.00096 -2.31860 D103 0.00121 0.00000 0.00000 -0.00001 -0.00001 0.00121 D104 2.06954 -0.00556 0.00000 -0.01640 -0.01635 2.05319 D105 -1.53881 -0.00275 0.00000 -0.00397 -0.00407 -1.54288 D106 1.89534 0.00422 0.00000 0.01724 0.01729 1.91263 D107 -2.06708 0.00556 0.00000 0.01638 0.01633 -2.05075 D108 0.00125 0.00000 0.00000 -0.00001 -0.00001 0.00123 D109 2.67609 0.00281 0.00000 0.01242 0.01226 2.68835 D110 -0.78028 0.00142 0.00000 0.00484 0.00504 -0.77523 D111 1.54049 0.00276 0.00000 0.00397 0.00408 1.54457 D112 -2.67437 -0.00280 0.00000 -0.01242 -0.01226 -2.68663 D113 0.00047 0.00001 0.00000 0.00001 0.00001 0.00048 D114 -2.76776 -0.00263 0.00000 -0.01017 -0.01030 -2.77806 D115 -1.68460 -0.00080 0.00000 -0.00750 -0.00749 -1.69209 D116 1.92506 0.00596 0.00000 0.00580 0.00590 1.93096 D117 -2.12004 0.00292 0.00000 0.00873 0.00866 -2.11138 D118 0.00785 0.00688 0.00000 0.01705 0.01678 0.02463 D119 -0.62585 -0.00447 0.00000 -0.01144 -0.01159 -0.63744 D120 0.45731 -0.00263 0.00000 -0.00877 -0.00878 0.44853 D121 -2.21622 0.00413 0.00000 0.00453 0.00461 -2.21161 D122 0.02187 0.00108 0.00000 0.00746 0.00737 0.02924 D123 2.14976 0.00504 0.00000 0.01578 0.01549 2.16525 D124 1.58937 -0.00859 0.00000 -0.01596 -0.01619 1.57318 D125 2.67253 -0.00676 0.00000 -0.01329 -0.01339 2.65914 D126 -0.00100 0.00000 0.00000 0.00001 0.00001 -0.00099 D127 2.23709 -0.00304 0.00000 0.00294 0.00277 2.23986 D128 -1.91820 0.00092 0.00000 0.01126 0.01088 -1.90732 D129 0.47983 -0.00237 0.00000 -0.00672 -0.00665 0.47318 D130 0.00838 0.00736 0.00000 0.01823 0.01802 0.02639 D131 2.42592 0.00037 0.00000 0.00350 0.00345 2.42937 D132 -1.81778 0.00217 0.00000 0.00188 0.00187 -1.81591 D133 0.81253 -0.00580 0.00000 -0.01278 -0.01266 0.79987 D134 -1.52044 -0.00469 0.00000 -0.00245 -0.00232 -1.52275 D135 2.66379 0.00605 0.00000 0.02114 0.02124 2.68503 D136 0.00516 0.00383 0.00000 0.00940 0.00952 0.01468 D137 -1.59040 0.00858 0.00000 0.01595 0.01618 -1.57422 D138 -2.67364 0.00676 0.00000 0.01329 0.01339 -2.66025 D139 -2.23909 0.00303 0.00000 -0.00296 -0.00279 -2.24189 D140 -0.00100 0.00000 0.00000 0.00001 0.00001 -0.00099 D141 1.91654 -0.00093 0.00000 -0.01131 -0.01093 1.90561 D142 2.76672 0.00263 0.00000 0.01018 0.01031 2.77703 D143 1.68348 0.00081 0.00000 0.00753 0.00752 1.69100 D144 2.11803 -0.00291 0.00000 -0.00873 -0.00866 2.10936 D145 -1.92706 -0.00595 0.00000 -0.00576 -0.00586 -1.93292 D146 -0.00953 -0.00688 0.00000 -0.01707 -0.01679 -0.02632 D147 0.62321 0.00446 0.00000 0.01143 0.01157 0.63478 D148 -0.46003 0.00264 0.00000 0.00877 0.00878 -0.45125 D149 -0.02548 -0.00108 0.00000 -0.00748 -0.00740 -0.03288 D150 2.21261 -0.00412 0.00000 -0.00451 -0.00459 2.20802 D151 -2.15304 -0.00505 0.00000 -0.01583 -0.01553 -2.16857 D152 -0.48069 0.00237 0.00000 0.00671 0.00664 -0.47405 D153 -0.01016 -0.00736 0.00000 -0.01824 -0.01803 -0.02819 D154 -2.42782 -0.00037 0.00000 -0.00350 -0.00345 -2.43127 D155 1.81586 -0.00218 0.00000 -0.00188 -0.00187 1.81399 D156 -0.47496 0.00481 0.00000 0.00861 0.00856 -0.46640 D157 0.00081 0.00000 0.00000 -0.00002 -0.00002 0.00079 D158 0.45757 0.00399 0.00000 0.00775 0.00772 0.46530 D159 0.00368 -0.00066 0.00000 -0.00147 -0.00149 0.00219 D160 -2.12314 0.00499 0.00000 0.01400 0.01406 -2.10908 D161 1.91453 -0.00237 0.00000 -0.00347 -0.00340 1.91113 D162 0.00056 -0.00001 0.00000 -0.00004 -0.00004 0.00052 D163 0.47633 -0.00483 0.00000 -0.00867 -0.00861 0.46772 D164 0.93309 -0.00083 0.00000 -0.00090 -0.00087 0.93222 D165 0.47920 -0.00548 0.00000 -0.01012 -0.01009 0.46911 D166 -1.64762 0.00016 0.00000 0.00535 0.00547 -1.64215 D167 2.39006 -0.00719 0.00000 -0.01212 -0.01200 2.37806 D168 -0.93199 0.00081 0.00000 0.00085 0.00082 -0.93116 D169 -0.45621 -0.00400 0.00000 -0.00778 -0.00775 -0.46397 D170 0.00055 -0.00001 0.00000 -0.00001 -0.00001 0.00053 D171 -0.45335 -0.00466 0.00000 -0.00924 -0.00923 -0.46258 D172 -2.58017 0.00099 0.00000 0.00624 0.00633 -2.57384 D173 1.45751 -0.00637 0.00000 -0.01123 -0.01114 1.44637 D174 -0.47726 0.00546 0.00000 0.01006 0.01003 -0.46724 D175 -0.00149 0.00065 0.00000 0.00142 0.00145 -0.00004 D176 0.45527 0.00464 0.00000 0.00920 0.00919 0.46446 D177 0.00138 -0.00001 0.00000 -0.00003 -0.00003 0.00135 D178 -2.12544 0.00564 0.00000 0.01545 0.01553 -2.10991 D179 1.91223 -0.00172 0.00000 -0.00202 -0.00194 1.91030 D180 1.64866 -0.00018 0.00000 -0.00539 -0.00550 1.64316 D181 2.12443 -0.00499 0.00000 -0.01402 -0.01408 2.11036 D182 2.58119 -0.00099 0.00000 -0.00625 -0.00634 2.57486 D183 2.12730 -0.00564 0.00000 -0.01547 -0.01555 2.11175 D184 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D185 -2.24503 -0.00736 0.00000 -0.01747 -0.01746 -2.26249 D186 -2.38907 0.00717 0.00000 0.01206 0.01194 -2.37712 D187 -1.91329 0.00236 0.00000 0.00343 0.00336 -1.90993 D188 -1.45653 0.00636 0.00000 0.01120 0.01111 -1.44543 D189 -1.91042 0.00171 0.00000 0.00198 0.00189 -1.90854 D190 2.24594 0.00735 0.00000 0.01745 0.01744 2.26339 D191 0.00043 -0.00001 0.00000 -0.00002 -0.00002 0.00041 D192 -0.39429 0.01345 0.00000 0.03588 0.03590 -0.35839 D193 1.33051 0.00938 0.00000 0.01763 0.01775 1.34825 D194 -2.09961 0.02105 0.00000 0.04720 0.04726 -2.05235 D195 0.00409 0.00296 0.00000 0.00733 0.00721 0.01129 D196 1.72889 -0.00111 0.00000 -0.01092 -0.01095 1.71794 D197 -1.70122 0.01056 0.00000 0.01865 0.01856 -1.68266 D198 -0.79510 0.00070 0.00000 0.00624 0.00637 -0.78873 D199 0.92970 -0.00337 0.00000 -0.01201 -0.01178 0.91792 D200 -2.50041 0.00830 0.00000 0.01757 0.01773 -2.48268 D201 -2.50433 0.00078 0.00000 0.01274 0.01269 -2.49164 D202 -0.77953 -0.00329 0.00000 -0.00551 -0.00546 -0.78499 D203 2.07354 0.00838 0.00000 0.02406 0.02405 2.09759 D204 1.57065 -0.00673 0.00000 -0.00569 -0.00569 1.56495 D205 -2.98774 -0.01081 0.00000 -0.02394 -0.02384 -3.01158 D206 -0.13467 0.00086 0.00000 0.00563 0.00566 -0.12900 D207 0.39563 -0.01344 0.00000 -0.03583 -0.03585 0.35977 D208 -1.33100 -0.00937 0.00000 -0.01759 -0.01771 -1.34871 D209 2.09910 -0.02103 0.00000 -0.04715 -0.04720 2.05190 D210 -0.00337 -0.00296 0.00000 -0.00732 -0.00720 -0.01057 D211 -1.73000 0.00111 0.00000 0.01092 0.01094 -1.71906 D212 1.70010 -0.01055 0.00000 -0.01864 -0.01855 1.68155 D213 0.79593 -0.00071 0.00000 -0.00624 -0.00636 0.78957 D214 -0.93069 0.00337 0.00000 0.01200 0.01178 -0.91891 D215 2.49941 -0.00829 0.00000 -0.01755 -0.01771 2.48170 D216 -1.56947 0.00673 0.00000 0.00570 0.00570 -1.56377 D217 2.98708 0.01080 0.00000 0.02394 0.02385 3.01093 D218 0.13400 -0.00085 0.00000 -0.00561 -0.00564 0.12835 D219 2.50534 -0.00078 0.00000 -0.01274 -0.01269 2.49265 D220 0.77871 0.00329 0.00000 0.00550 0.00545 0.78417 D221 -2.07437 -0.00837 0.00000 -0.02405 -0.02404 -2.09841 D222 -0.67008 0.00505 0.00000 0.00163 0.00170 -0.66838 D223 -1.39495 0.00430 0.00000 -0.00069 -0.00058 -1.39553 D224 0.22021 -0.00255 0.00000 -0.00954 -0.00962 0.21059 D225 -3.13373 0.00416 0.00000 0.00879 0.00906 -3.12468 D226 0.67068 -0.00506 0.00000 -0.00165 -0.00172 0.66896 D227 1.39461 -0.00431 0.00000 0.00068 0.00057 1.39518 D228 -0.22000 0.00255 0.00000 0.00954 0.00962 -0.21038 D229 3.13400 -0.00416 0.00000 -0.00879 -0.00906 3.12494 Item Value Threshold Converged? Maximum Force 0.068878 0.000450 NO RMS Force 0.010498 0.000300 NO Maximum Displacement 0.071313 0.001800 NO RMS Displacement 0.016008 0.001200 NO Predicted change in Energy=-5.456739D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.313092 0.731829 -0.635790 2 6 0 -1.325385 1.383186 0.170775 3 6 0 -1.326465 -1.382895 0.168961 4 6 0 -2.313241 -0.729867 -0.637452 5 6 0 -0.969530 0.753440 1.445752 6 1 0 -0.035756 1.148266 1.927708 7 1 0 -1.841048 1.125739 2.059481 8 6 0 -0.970979 -0.754931 1.444882 9 1 0 -0.038551 -1.152103 1.927504 10 1 0 -1.843986 -1.126230 2.057119 11 1 0 -1.326859 -2.501584 0.171101 12 1 0 -1.324985 2.501875 0.174226 13 6 0 0.380019 -0.683291 -1.002494 14 1 0 0.314727 -1.103152 -2.039135 15 6 0 0.380102 0.683789 -1.002273 16 1 0 0.314368 1.104279 -2.038617 17 6 0 1.491494 -1.164119 -0.193475 18 6 0 1.492139 1.163784 -0.193433 19 8 0 2.022280 -2.234899 0.060201 20 8 0 2.023607 2.234297 0.059998 21 8 0 2.250131 -0.000363 0.139761 22 1 0 -3.027111 -1.293633 -1.215925 23 1 0 -3.027615 1.296935 -1.212163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.431914 0.000000 3 C 2.468423 2.766081 0.000000 4 C 1.461697 2.468620 1.431947 0.000000 5 C 2.477588 1.465872 2.514264 2.888858 0.000000 6 H 3.454156 2.192064 3.341541 3.910801 1.122543 7 H 2.764502 1.974689 3.183096 3.307519 1.129076 8 C 2.888064 2.514060 1.465839 2.477582 1.508371 9 H 3.910653 3.342115 2.191908 3.454200 2.174833 10 H 3.305177 3.181888 1.974549 2.763695 2.161389 11 H 3.475440 3.884770 1.118692 2.183045 3.513915 12 H 2.183012 1.118694 3.884773 3.475576 2.190925 13 C 3.064292 2.924943 2.184912 2.718286 3.143150 14 H 3.498852 3.708847 2.765404 3.001712 4.152191 15 C 2.718439 2.184922 2.924952 3.063596 2.796281 16 H 3.001697 2.765500 3.708337 3.497382 3.729921 17 C 4.273773 3.815265 2.849582 3.855087 3.524306 18 C 3.855133 2.849426 3.815944 4.273639 2.985821 19 O 5.299181 4.930479 3.457142 4.642045 4.449814 20 O 4.642035 3.457226 4.931423 5.299147 3.615539 21 O 4.686212 3.833990 3.834617 4.686214 3.555284 22 H 2.224607 3.461815 2.195011 1.077995 3.938105 23 H 1.078005 2.194890 3.461633 2.224534 3.405234 6 7 8 9 10 6 H 0.000000 7 H 1.810235 0.000000 8 C 2.174838 2.161404 0.000000 9 H 2.300371 2.907744 1.122538 0.000000 10 H 2.908569 2.251972 1.129088 1.810267 0.000000 11 H 4.251355 4.121630 2.190883 2.562379 2.390833 12 H 2.563019 2.390451 3.513783 4.252111 4.120411 13 C 3.480453 4.193020 2.796423 2.996644 3.808363 14 H 4.574666 5.139453 3.729970 3.982641 4.630321 15 C 2.995574 3.808302 3.143868 3.482724 4.193163 16 H 3.981991 4.630408 4.152534 4.576672 5.138941 17 C 3.489847 4.628725 2.985870 2.615289 4.023933 18 C 2.614181 4.023333 3.525974 3.493525 4.630214 19 O 4.378230 5.496936 3.614865 2.984341 4.490528 20 O 2.984758 4.490255 4.452070 4.382668 5.499083 21 O 3.121119 4.657378 3.556440 3.124195 4.658931 22 H 4.979307 4.241272 3.405551 4.339662 3.484340 23 H 4.339598 3.484380 3.936978 4.978936 4.238031 11 12 13 14 15 11 H 0.000000 12 H 5.003460 0.000000 13 C 2.756257 3.799604 0.000000 14 H 3.087971 4.536942 1.120344 0.000000 15 C 3.799622 2.756249 1.367080 2.067007 0.000000 16 H 4.536378 3.088272 2.067188 2.207431 1.120331 17 C 3.140835 4.637593 1.456394 2.189739 2.303066 18 C 4.638379 3.140358 2.302841 3.151494 1.456449 19 O 3.361570 5.801225 2.496763 2.933223 3.513451 20 O 5.802287 3.361208 3.513202 4.297115 2.496718 21 O 4.364854 4.363924 2.295312 3.116010 2.295498 22 H 2.504764 4.385844 3.467940 3.447005 3.945244 23 H 4.385742 2.504576 3.946800 4.197089 3.468796 16 17 18 19 20 16 H 0.000000 17 C 3.152111 0.000000 18 C 2.189838 2.327903 0.000000 19 O 4.297919 1.221742 3.449119 0.000000 20 O 2.933023 3.449148 1.221754 4.469196 0.000000 21 O 3.116527 1.428603 1.428568 2.247532 2.247527 22 H 4.194316 4.634649 5.244808 5.292525 6.291583 23 H 3.448043 5.245652 4.635054 6.292392 5.292626 21 22 23 21 O 0.000000 22 H 5.599975 0.000000 23 H 5.600472 2.590570 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 2.345458 -0.731996 -0.744353 2 6 0 1.390927 -1.383306 0.101249 3 6 0 1.392129 1.382775 0.099460 4 6 0 2.345644 0.729701 -0.745984 5 6 0 1.086656 -0.753570 1.389516 6 1 0 0.172984 -1.148344 1.908609 7 1 0 1.982115 -1.125946 1.967705 8 6 0 1.088176 0.754801 1.388625 9 1 0 0.175931 1.152025 1.908349 10 1 0 1.985116 1.126023 1.965282 11 1 0 1.392688 2.501464 0.101610 12 1 0 1.390587 -2.501994 0.104686 13 6 0 -0.360117 0.683322 -1.002466 14 1 0 -0.336520 1.103207 -2.040883 15 6 0 -0.360288 -0.683758 -1.002275 16 1 0 -0.336297 -1.104224 -2.040434 17 6 0 -1.438138 1.164206 -0.149409 18 6 0 -1.438945 -1.163697 -0.149397 19 8 0 -1.958221 2.235016 0.125425 20 8 0 -1.959872 -2.234180 0.125167 21 8 0 -2.182848 0.000493 0.214026 22 1 0 3.035723 1.293432 -1.352673 23 1 0 3.036195 -1.297136 -1.348996 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2251847 0.8402231 0.6413206 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.4782360429 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = 0.505886843030E-02 A.U. after 14 cycles Convg = 0.4031D-08 -V/T = 1.0001 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 0.027352625 -0.069213549 0.025741705 2 6 -0.012421483 -0.008818787 -0.048504796 3 6 -0.012392225 0.008869241 -0.048578684 4 6 0.027372079 0.069168274 0.026030776 5 6 -0.003816866 0.003101873 0.016127924 6 1 0.000642949 0.000772816 -0.005772655 7 1 0.001266411 -0.002818985 0.014109976 8 6 -0.003841531 -0.003129724 0.016163694 9 1 0.000652400 -0.000760082 -0.005763198 10 1 0.001256913 0.002801664 0.014124086 11 1 0.008458050 0.010214822 -0.005833886 12 1 0.008438512 -0.010214619 -0.005842641 13 6 -0.033301879 -0.076012182 -0.020244567 14 1 -0.014068771 -0.014805419 0.014987711 15 6 -0.033184629 0.076005616 -0.020121536 16 1 -0.014051552 0.014781080 0.015004373 17 6 0.035907819 0.005114161 0.002883755 18 6 0.035879376 -0.005076986 0.002873956 19 8 -0.006071111 0.005548617 0.005252393 20 8 -0.006069068 -0.005554460 0.005259726 21 8 -0.000164688 0.000001073 0.022783005 22 1 -0.003927596 -0.003930635 -0.010328290 23 1 -0.003915733 0.003956192 -0.010352828 ------------------------------------------------------------------- Cartesian Forces: Max 0.076012182 RMS 0.023639259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.038171753 RMS 0.005067885 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.04D-02 DEPred=-5.46D-02 R= 9.23D-01 SS= 1.41D+00 RLast= 3.62D-01 DXNew= 5.0454D-01 1.0854D+00 Trust test= 9.23D-01 RLast= 3.62D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00960 0.01157 0.01404 0.01640 0.01866 Eigenvalues --- 0.02081 0.02146 0.02542 0.02619 0.02664 Eigenvalues --- 0.02686 0.02884 0.03041 0.03053 0.03406 Eigenvalues --- 0.03862 0.03960 0.04176 0.04201 0.04560 Eigenvalues --- 0.04632 0.04676 0.05176 0.05287 0.05334 Eigenvalues --- 0.05550 0.05968 0.06044 0.06060 0.06175 Eigenvalues --- 0.06748 0.06865 0.07433 0.08616 0.08782 Eigenvalues --- 0.10493 0.10924 0.12071 0.12429 0.13003 Eigenvalues --- 0.16526 0.16713 0.18246 0.21490 0.22783 Eigenvalues --- 0.23113 0.23170 0.24281 0.26758 0.26916 Eigenvalues --- 0.28023 0.28206 0.28720 0.29214 0.31572 Eigenvalues --- 0.31581 0.36965 0.37230 0.41426 0.42208 Eigenvalues --- 0.58083 0.95422 0.96864 RFO step: Lambda=-3.50632812D-02 EMin= 9.59540266D-03 Quartic linear search produced a step of 1.09087. Iteration 1 RMS(Cart)= 0.02910055 RMS(Int)= 0.00230508 Iteration 2 RMS(Cart)= 0.00238435 RMS(Int)= 0.00088040 Iteration 3 RMS(Cart)= 0.00000169 RMS(Int)= 0.00088040 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00088040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70592 -0.00779 -0.05671 0.00365 -0.05201 2.65391 R2 2.76221 -0.03817 -0.12749 -0.11736 -0.24173 2.52047 R3 5.13711 -0.01241 -0.06582 -0.06680 -0.13263 5.00448 R4 2.03713 0.01020 0.01650 0.02264 0.03914 2.07628 R5 2.77010 0.01186 0.03918 0.02358 0.06405 2.83414 R6 2.11403 0.00006 -0.00586 -0.01763 -0.02291 2.09112 R7 4.12890 -0.00904 -0.03108 -0.08781 -0.12056 4.00835 R8 5.22604 -0.01239 -0.04604 -0.14122 -0.18675 5.03929 R9 5.38463 0.00945 0.05209 -0.05807 -0.00734 5.37730 R10 2.70599 -0.00782 -0.05681 0.00364 -0.05211 2.65388 R11 2.77003 0.01188 0.03924 0.02358 0.06410 2.83414 R12 2.11402 0.00006 -0.00586 -0.01763 -0.02290 2.09112 R13 4.12889 -0.00904 -0.03110 -0.08783 -0.12060 4.00829 R14 5.22586 -0.01239 -0.04606 -0.14125 -0.18679 5.03906 R15 5.38493 0.00946 0.05213 -0.05800 -0.00723 5.37770 R16 5.13682 -0.01241 -0.06580 -0.06671 -0.13252 5.00429 R17 2.03712 0.01020 0.01648 0.02265 0.03913 2.07624 R18 2.12130 -0.00054 0.00268 -0.01432 -0.01147 2.10982 R19 2.13364 0.00576 0.01888 0.00087 0.01975 2.15339 R20 2.85041 -0.00869 -0.02954 0.02425 -0.00526 2.84515 R21 5.28421 0.00677 0.02815 -0.00721 0.02041 5.30461 R22 4.94009 0.00177 0.00736 -0.03895 -0.03055 4.90954 R23 2.12129 -0.00054 0.00268 -0.01431 -0.01147 2.10982 R24 2.13367 0.00577 0.01889 0.00086 0.01975 2.15342 R25 5.28447 0.00677 0.02814 -0.00717 0.02043 5.30491 R26 4.94218 0.00178 0.00740 -0.03884 -0.03039 4.91179 R27 5.20857 -0.01410 -0.05474 -0.13345 -0.18865 5.01992 R28 5.20856 -0.01410 -0.05471 -0.13341 -0.18858 5.01997 R29 2.11714 -0.00282 -0.00276 -0.02793 -0.03100 2.08614 R30 2.58341 0.02879 0.09782 0.02017 0.11476 2.69817 R31 2.75219 0.01550 0.08777 -0.02975 0.05954 2.81172 R32 2.11712 -0.00283 -0.00279 -0.02793 -0.03103 2.08609 R33 2.75229 0.01551 0.08779 -0.02979 0.05951 2.81180 R34 2.30876 -0.00641 0.00379 -0.01849 -0.01470 2.29406 R35 2.69967 0.01483 0.06245 -0.08553 -0.02302 2.67665 R36 2.30878 -0.00642 0.00378 -0.01849 -0.01471 2.29407 R37 2.69960 0.01482 0.06244 -0.08553 -0.02303 2.67657 A1 2.04384 0.00589 0.02172 0.00846 0.03018 2.07402 A2 2.11754 -0.00391 -0.01319 -0.00381 -0.01751 2.10003 A3 1.55307 0.00648 0.02146 0.01318 0.03518 1.58825 A4 2.12180 -0.00198 -0.00855 -0.00451 -0.01283 2.10897 A5 2.20663 -0.00430 -0.01591 -0.02332 -0.03958 2.16705 A6 2.05099 -0.00106 -0.00155 0.00197 0.00016 2.05115 A7 2.04527 0.00543 0.01748 0.01593 0.03310 2.07837 A8 1.48379 0.00116 0.00152 0.00807 0.01090 1.49470 A9 2.18344 0.00127 0.00752 -0.00154 0.00469 2.18814 A10 2.01178 -0.00408 -0.01431 -0.01820 -0.03178 1.98000 A11 2.10320 0.00382 0.01834 0.03360 0.05066 2.15386 A12 1.40813 -0.00147 -0.00802 0.00680 -0.00114 1.40699 A13 1.67408 -0.00365 -0.01693 -0.03546 -0.05249 1.62160 A14 1.64791 -0.00254 -0.01000 -0.01192 -0.02101 1.62691 A15 0.80074 0.00316 0.01794 0.00692 0.02483 0.82557 A16 2.05098 -0.00106 -0.00157 0.00190 0.00007 2.05105 A17 2.04528 0.00543 0.01747 0.01597 0.03313 2.07841 A18 1.48386 0.00117 0.00158 0.00817 0.01105 1.49491 A19 2.18319 0.00128 0.00753 -0.00152 0.00472 2.18791 A20 2.01177 -0.00408 -0.01431 -0.01820 -0.03177 1.97999 A21 2.10338 0.00382 0.01833 0.03362 0.05067 2.15404 A22 1.40808 -0.00148 -0.00803 0.00680 -0.00115 1.40693 A23 1.67387 -0.00365 -0.01695 -0.03550 -0.05254 1.62133 A24 1.64824 -0.00253 -0.00997 -0.01189 -0.02095 1.62729 A25 0.80069 0.00316 0.01794 0.00692 0.02483 0.82552 A26 2.04354 0.00590 0.02176 0.00860 0.03036 2.07390 A27 1.55371 0.00648 0.02147 0.01314 0.03514 1.58885 A28 2.12193 -0.00199 -0.00858 -0.00460 -0.01295 2.10898 A29 2.11770 -0.00392 -0.01319 -0.00387 -0.01757 2.10014 A30 2.20560 -0.00429 -0.01588 -0.02319 -0.03942 2.16618 A31 2.00895 0.00016 0.00471 -0.00896 -0.00596 2.00298 A32 1.71504 0.00776 0.03268 0.05537 0.08813 1.80317 A33 2.01404 -0.00367 -0.01543 -0.02341 -0.03808 1.97596 A34 1.86788 -0.00110 -0.00750 -0.01028 -0.01742 1.85046 A35 1.93133 0.00228 0.00679 -0.00105 0.00583 1.93716 A36 1.55394 -0.00078 0.00014 -0.01251 -0.01221 1.54173 A37 1.90637 -0.00533 -0.02070 -0.00472 -0.02612 1.88025 A38 2.59951 0.00291 0.01423 0.02641 0.04086 2.64037 A39 1.54584 0.00358 0.01226 -0.00040 0.01144 1.55728 A40 1.71116 0.00383 0.01624 0.00987 0.02559 1.73675 A41 2.01433 -0.00368 -0.01544 -0.02351 -0.03819 1.97614 A42 2.00877 0.00017 0.00475 -0.00889 -0.00585 2.00291 A43 1.71489 0.00776 0.03267 0.05539 0.08815 1.80304 A44 1.93133 0.00227 0.00675 -0.00103 0.00582 1.93714 A45 1.90634 -0.00532 -0.02067 -0.00471 -0.02606 1.88027 A46 1.54522 0.00358 0.01224 -0.00044 0.01139 1.55660 A47 1.86792 -0.00110 -0.00751 -0.01031 -0.01745 1.85046 A48 1.55484 -0.00078 0.00013 -0.01250 -0.01221 1.54262 A49 2.59930 0.00292 0.01424 0.02646 0.04091 2.64021 A50 1.71015 0.00383 0.01622 0.00984 0.02554 1.73569 A51 1.89669 -0.00510 -0.01907 -0.00470 -0.02422 1.87247 A52 0.93149 0.00088 -0.00041 0.01240 0.01211 0.94361 A53 0.82022 0.00219 0.00301 0.01885 0.02253 0.84276 A54 1.63093 0.00085 0.00162 -0.01499 -0.01161 1.61931 A55 1.58797 -0.00647 -0.02145 -0.01315 -0.03514 1.55283 A56 2.31296 0.00248 0.00371 0.02423 0.02493 2.33790 A57 0.81106 0.00165 0.00451 0.00770 0.01188 0.82295 A58 2.45284 0.00007 -0.00597 -0.02347 -0.02981 2.42302 A59 1.59631 -0.00358 -0.01225 0.00043 -0.01141 1.58490 A60 1.44454 -0.00127 -0.00747 -0.00305 -0.01056 1.43399 A61 1.68169 -0.00210 -0.01342 -0.03688 -0.04984 1.63184 A62 2.29117 -0.00344 -0.01388 0.00612 -0.00782 2.28335 A63 1.58908 0.00376 0.01449 0.01989 0.03335 1.62243 A64 1.95510 0.00279 0.01520 0.03183 0.04664 2.00174 A65 2.02055 0.00277 0.01343 0.00606 0.01890 2.03945 A66 1.90711 -0.00310 -0.01338 -0.02791 -0.03969 1.86743 A67 0.93150 0.00088 -0.00039 0.01244 0.01217 0.94366 A68 0.82019 0.00219 0.00303 0.01884 0.02254 0.84273 A69 1.58843 -0.00648 -0.02148 -0.01317 -0.03518 1.55325 A70 1.63078 0.00084 0.00159 -0.01506 -0.01170 1.61907 A71 2.31277 0.00249 0.00372 0.02424 0.02496 2.33773 A72 1.89667 -0.00510 -0.01908 -0.00472 -0.02425 1.87242 A73 0.81110 0.00164 0.00450 0.00770 0.01187 0.82297 A74 1.59582 -0.00358 -0.01225 0.00042 -0.01141 1.58440 A75 2.45303 0.00007 -0.00597 -0.02344 -0.02977 2.42326 A76 1.44458 -0.00127 -0.00748 -0.00305 -0.01058 1.43400 A77 2.29116 -0.00344 -0.01389 0.00609 -0.00786 2.28330 A78 1.68200 -0.00210 -0.01340 -0.03684 -0.04979 1.63221 A79 1.58870 0.00375 0.01444 0.01982 0.03324 1.62193 A80 1.95538 0.00279 0.01517 0.03175 0.04653 2.00191 A81 1.90678 -0.00309 -0.01332 -0.02777 -0.03949 1.86729 A82 2.02064 0.00277 0.01343 0.00605 0.01888 2.03952 A83 0.82120 0.00110 0.00330 0.00814 0.01134 0.83254 A84 1.91339 0.00114 0.00520 -0.00439 -0.00017 1.91322 A85 2.16279 -0.00341 -0.01241 -0.00261 -0.01447 2.14832 A86 1.57330 -0.00191 -0.00921 0.00497 -0.00499 1.56831 A87 1.66072 -0.00070 -0.00481 -0.03153 -0.03732 1.62340 A88 1.68883 -0.00270 -0.01032 -0.00939 -0.01908 1.66975 A89 2.39831 -0.00398 -0.01387 -0.00838 -0.02236 2.37596 A90 1.83993 0.00378 0.01908 0.03395 0.05134 1.89127 A91 2.02063 0.00140 0.00087 -0.01602 -0.01600 2.00463 A92 0.82143 0.00109 0.00328 0.00814 0.01132 0.83275 A93 1.91363 0.00114 0.00520 -0.00440 -0.00017 1.91345 A94 2.16228 -0.00341 -0.01241 -0.00262 -0.01447 2.14780 A95 1.57320 -0.00190 -0.00919 0.00500 -0.00494 1.56826 A96 1.66206 -0.00070 -0.00481 -0.03152 -0.03731 1.62475 A97 1.68709 -0.00270 -0.01030 -0.00941 -0.01908 1.66801 A98 2.39809 -0.00397 -0.01383 -0.00833 -0.02226 2.37583 A99 1.84013 0.00377 0.01904 0.03388 0.05124 1.89137 A100 2.02065 0.00140 0.00086 -0.01601 -0.01600 2.00465 A101 1.90462 -0.00077 -0.00864 -0.00306 -0.01284 1.89179 D1 -0.62761 0.00054 0.00204 -0.02893 -0.02596 -0.65357 D2 -3.14008 0.00155 0.00456 -0.02196 -0.01690 3.12621 D3 1.50070 0.00535 0.02361 0.01464 0.03884 1.53954 D4 1.08658 -0.00151 -0.00545 -0.01900 -0.02446 1.06213 D5 2.50892 -0.00019 -0.00349 0.00163 -0.00146 2.50746 D6 -0.00355 0.00081 -0.00096 0.00860 0.00760 0.00405 D7 -1.64596 0.00461 0.01809 0.04520 0.06334 -1.58262 D8 -2.06007 -0.00225 -0.01097 0.01156 0.00004 -2.06003 D9 0.00120 -0.00001 -0.00003 -0.00019 -0.00022 0.00098 D10 -0.81910 -0.00206 -0.01312 0.00873 -0.00487 -0.82397 D11 3.13773 -0.00075 -0.00556 0.03052 0.02447 -3.12098 D12 0.82080 0.00205 0.01309 -0.00896 0.00460 0.82540 D13 0.00049 0.00000 0.00001 -0.00005 -0.00005 0.00044 D14 -2.32586 0.00131 0.00757 0.02174 0.02930 -2.29656 D15 -3.13531 0.00074 0.00550 -0.03083 -0.02484 3.12304 D16 2.32757 -0.00131 -0.00758 -0.02191 -0.02948 2.29808 D17 0.00122 -0.00001 -0.00002 -0.00012 -0.00014 0.00108 D18 -1.58984 -0.00035 -0.00064 -0.01025 -0.01131 -1.60115 D19 -2.65988 -0.00134 -0.00623 -0.00658 -0.01248 -2.67236 D20 -0.00097 0.00001 0.00004 0.00011 0.00015 -0.00082 D21 1.95634 0.00238 0.01373 0.03035 0.04442 2.00077 D22 -2.05372 0.00999 0.04013 0.04190 0.08264 -1.97108 D23 2.43102 -0.00122 0.00006 -0.00277 -0.00314 2.42788 D24 1.36098 -0.00221 -0.00553 0.00090 -0.00431 1.35667 D25 -2.26330 -0.00086 0.00074 0.00759 0.00832 -2.25498 D26 -0.30599 0.00151 0.01444 0.03782 0.05259 -0.25339 D27 1.96714 0.00913 0.04083 0.04938 0.09081 2.05795 D28 2.89910 -0.00408 -0.01592 -0.01751 -0.03338 2.86573 D29 -1.40753 -0.00086 -0.00466 -0.00098 -0.00399 -1.41152 D30 0.61588 -0.00390 -0.01518 0.01743 0.00124 0.61712 D31 -0.85976 -0.00172 -0.00720 -0.01240 -0.01956 -0.87932 D32 1.11679 0.00151 0.00407 0.00413 0.00983 1.12662 D33 3.14020 -0.00154 -0.00645 0.02254 0.01506 -3.12792 D34 1.13393 -0.00734 -0.02864 -0.05136 -0.08237 1.05156 D35 3.11048 -0.00412 -0.01737 -0.03483 -0.05299 3.05750 D36 -1.14929 -0.00717 -0.02789 -0.01642 -0.04775 -1.19705 D37 0.71991 -0.00459 -0.02003 -0.01961 -0.03816 0.68175 D38 2.69646 -0.00137 -0.00877 -0.00308 -0.00877 2.68769 D39 -1.56332 -0.00442 -0.01929 0.01532 -0.00354 -1.56685 D40 -2.40300 0.00472 0.01677 0.00224 0.01870 -2.38431 D41 2.51065 0.00631 0.02738 0.03969 0.06707 2.57772 D42 -1.28118 0.00575 0.01886 -0.00156 0.01714 -1.26405 D43 -0.35776 0.00259 0.01059 0.00920 0.01891 -0.33884 D44 -1.72728 0.00418 0.02119 0.04666 0.06728 -1.66000 D45 0.76407 0.00363 0.01268 0.00540 0.01735 0.78142 D46 1.64775 -0.00119 -0.00265 -0.00745 -0.01013 1.63762 D47 0.27823 0.00040 0.00796 0.03001 0.03824 0.31646 D48 2.76958 -0.00016 -0.00055 -0.01125 -0.01169 2.75788 D49 -2.99546 -0.00379 -0.01646 -0.04525 -0.06193 -3.05739 D50 1.91820 -0.00220 -0.00585 -0.00779 -0.01356 1.90464 D51 -1.87364 -0.00276 -0.01437 -0.04905 -0.06349 -1.93713 D52 0.62633 -0.00053 -0.00197 0.02920 0.02630 0.65262 D53 -2.51022 0.00021 0.00354 -0.00142 0.00172 -2.50850 D54 3.13876 -0.00154 -0.00452 0.02217 0.01715 -3.12727 D55 0.00222 -0.00081 0.00099 -0.00846 -0.00743 -0.00521 D56 -1.50222 -0.00534 -0.02356 -0.01443 -0.03858 -1.54080 D57 1.64442 -0.00460 -0.01805 -0.04506 -0.06316 1.58127 D58 -1.08762 0.00153 0.00554 0.01932 0.02486 -1.06276 D59 2.05902 0.00227 0.01104 -0.01131 0.00028 2.05930 D60 -0.61720 0.00389 0.01514 -0.01746 -0.00131 -0.61851 D61 -2.90054 0.00407 0.01591 0.01748 0.03335 -2.86719 D62 1.40620 0.00085 0.00465 0.00096 0.00397 1.41016 D63 -3.14150 0.00153 0.00644 -0.02252 -0.01506 3.12662 D64 0.85835 0.00172 0.00721 0.01242 0.01960 0.87794 D65 -1.11810 -0.00151 -0.00405 -0.00410 -0.00979 -1.12789 D66 1.14817 0.00717 0.02790 0.01649 0.04784 1.19600 D67 -1.13517 0.00735 0.02867 0.05143 0.08249 -1.05268 D68 -3.11162 0.00413 0.01741 0.03491 0.05311 -3.05851 D69 1.56167 0.00441 0.01925 -0.01534 0.00348 1.56516 D70 -0.72166 0.00459 0.02002 0.01960 0.03814 -0.68353 D71 -2.69811 0.00137 0.00876 0.00308 0.00876 -2.68936 D72 2.40361 -0.00473 -0.01681 -0.00233 -0.01882 2.38479 D73 -2.51190 -0.00631 -0.02741 -0.03982 -0.06722 -2.57912 D74 1.27959 -0.00576 -0.01888 0.00146 -0.01724 1.26235 D75 0.35846 -0.00260 -0.01059 -0.00921 -0.01893 0.33953 D76 1.72613 -0.00418 -0.02119 -0.04669 -0.06732 1.65881 D77 -0.76556 -0.00362 -0.01266 -0.00541 -0.01735 -0.78291 D78 -1.64699 0.00119 0.00264 0.00745 0.01012 -1.63687 D79 -0.27932 -0.00040 -0.00796 -0.03004 -0.03827 -0.31759 D80 -2.77101 0.00016 0.00057 0.01124 0.01170 -2.75930 D81 2.99684 0.00380 0.01649 0.04532 0.06203 3.05887 D82 -1.91868 0.00221 0.00589 0.00784 0.01364 -1.90504 D83 1.87282 0.00277 0.01442 0.04912 0.06361 1.93643 D84 1.58884 0.00036 0.00070 0.01046 0.01158 1.60042 D85 2.65882 0.00137 0.00632 0.00681 0.01280 2.67162 D86 -1.95798 -0.00236 -0.01368 -0.03022 -0.04424 -2.00222 D87 -0.00097 0.00001 0.00004 0.00011 0.00015 -0.00082 D88 2.05187 -0.00999 -0.04012 -0.04188 -0.08261 1.96926 D89 -2.43183 0.00122 -0.00005 0.00288 0.00326 -2.42857 D90 -1.36186 0.00222 0.00557 -0.00076 0.00449 -1.35737 D91 0.30453 -0.00151 -0.01444 -0.03779 -0.05255 0.25198 D92 2.26154 0.00086 -0.00071 -0.00746 -0.00816 2.25338 D93 -1.96880 -0.00913 -0.04087 -0.04945 -0.09092 -2.05972 D94 -0.79835 0.00363 0.01384 0.02335 0.03625 -0.76209 D95 -2.68375 -0.00512 -0.02314 -0.03285 -0.05666 -2.74041 D96 1.52402 0.00069 0.00258 -0.02040 -0.01832 1.50570 D97 -0.01375 -0.00278 -0.01035 -0.01528 -0.02570 -0.03945 D98 0.00119 0.00000 -0.00002 -0.00005 -0.00006 0.00113 D99 2.32100 -0.00101 -0.00107 -0.03658 -0.03787 2.28313 D100 -1.91020 -0.00424 -0.01889 -0.05263 -0.07115 -1.98135 D101 0.77691 -0.00144 -0.00550 -0.02308 -0.02895 0.74796 D102 -2.31860 0.00100 0.00104 0.03650 0.03777 -2.28083 D103 0.00121 0.00000 -0.00001 -0.00003 -0.00003 0.00117 D104 2.05319 -0.00324 -0.01783 -0.01608 -0.03332 2.01987 D105 -1.54288 -0.00044 -0.00444 0.01347 0.00888 -1.53400 D106 1.91263 0.00424 0.01886 0.05254 0.07103 1.98366 D107 -2.05075 0.00323 0.01781 0.01601 0.03323 -2.01753 D108 0.00123 0.00000 -0.00002 -0.00004 -0.00006 0.00117 D109 2.68835 0.00280 0.01337 0.02951 0.04215 2.73049 D110 -0.77523 0.00144 0.00550 0.02301 0.02887 -0.74636 D111 1.54457 0.00044 0.00445 -0.01352 -0.00893 1.53564 D112 -2.68663 -0.00280 -0.01338 -0.02957 -0.04222 -2.72884 D113 0.00048 0.00000 0.00001 -0.00002 -0.00001 0.00047 D114 -2.77806 -0.00319 -0.01123 -0.01702 -0.02902 -2.80707 D115 -1.69209 -0.00123 -0.00817 -0.00135 -0.00946 -1.70155 D116 1.93096 0.00221 0.00644 -0.00058 0.00590 1.93685 D117 -2.11138 0.00185 0.00945 0.03588 0.04420 -2.06718 D118 0.02463 0.00485 0.01830 0.02742 0.04398 0.06861 D119 -0.63744 -0.00409 -0.01264 -0.03660 -0.05006 -0.68750 D120 0.44853 -0.00214 -0.00958 -0.02094 -0.03050 0.41802 D121 -2.21161 0.00130 0.00503 -0.02016 -0.01515 -2.22676 D122 0.02924 0.00094 0.00804 0.01630 0.02316 0.05239 D123 2.16525 0.00394 0.01689 0.00784 0.02294 2.18819 D124 1.57318 -0.00539 -0.01766 -0.01639 -0.03485 1.53833 D125 2.65914 -0.00343 -0.01460 -0.00072 -0.01529 2.64385 D126 -0.00099 0.00000 0.00001 0.00006 0.00006 -0.00093 D127 2.23986 -0.00036 0.00302 0.03651 0.03837 2.27822 D128 -1.90732 0.00264 0.01187 0.02805 0.03815 -1.86917 D129 0.47318 -0.00108 -0.00725 -0.00350 -0.01014 0.46304 D130 0.02639 0.00523 0.01965 0.02958 0.04805 0.07444 D131 2.42937 0.00089 0.00376 0.01859 0.02223 2.45160 D132 -1.81591 0.00176 0.00204 -0.00483 -0.00233 -1.81824 D133 0.79987 -0.00363 -0.01381 -0.02336 -0.03623 0.76364 D134 -1.52275 -0.00068 -0.00253 0.02046 0.01842 -1.50434 D135 2.68503 0.00513 0.02317 0.03289 0.05673 2.74176 D136 0.01468 0.00279 0.01039 0.01530 0.02576 0.04044 D137 -1.57422 0.00539 0.01765 0.01647 0.03491 -1.53931 D138 -2.66025 0.00344 0.01460 0.00078 0.01534 -2.64491 D139 -2.24189 0.00035 -0.00305 -0.03651 -0.03839 -2.28028 D140 -0.00099 0.00000 0.00001 0.00006 0.00006 -0.00093 D141 1.90561 -0.00265 -0.01192 -0.02809 -0.03823 1.86739 D142 2.77703 0.00319 0.01125 0.01708 0.02908 2.80611 D143 1.69100 0.00124 0.00820 0.00138 0.00951 1.70051 D144 2.10936 -0.00185 -0.00945 -0.03591 -0.04422 2.06514 D145 -1.93292 -0.00220 -0.00639 0.00066 -0.00577 -1.93869 D146 -0.02632 -0.00485 -0.01832 -0.02748 -0.04406 -0.07038 D147 0.63478 0.00409 0.01262 0.03658 0.05002 0.68480 D148 -0.45125 0.00214 0.00958 0.02089 0.03045 -0.42080 D149 -0.03288 -0.00095 -0.00807 -0.01640 -0.02328 -0.05617 D150 2.20802 -0.00130 -0.00501 0.02017 0.01517 2.22319 D151 -2.16857 -0.00395 -0.01694 -0.00798 -0.02312 -2.19169 D152 -0.47405 0.00107 0.00724 0.00350 0.01013 -0.46392 D153 -0.02819 -0.00523 -0.01967 -0.02964 -0.04813 -0.07632 D154 -2.43127 -0.00089 -0.00376 -0.01862 -0.02226 -2.45353 D155 1.81399 -0.00176 -0.00205 0.00485 0.00234 1.81633 D156 -0.46640 0.00176 0.00934 -0.00430 0.00459 -0.46182 D157 0.00079 0.00000 -0.00002 -0.00005 -0.00007 0.00072 D158 0.46530 0.00252 0.00843 0.00791 0.01608 0.48137 D159 0.00219 -0.00004 -0.00163 0.00084 -0.00083 0.00136 D160 -2.10908 0.00336 0.01534 0.01584 0.03140 -2.07768 D161 1.91113 -0.00002 -0.00371 0.00534 0.00215 1.91328 D162 0.00052 -0.00001 -0.00004 -0.00007 -0.00011 0.00041 D163 0.46772 -0.00178 -0.00940 0.00418 -0.00477 0.46295 D164 0.93222 0.00074 -0.00095 0.01213 0.01138 0.94360 D165 0.46911 -0.00181 -0.01101 0.00507 -0.00552 0.46359 D166 -1.64215 0.00159 0.00596 0.02006 0.02670 -1.61545 D167 2.37806 -0.00180 -0.01309 0.00956 -0.00255 2.37551 D168 -0.93116 -0.00076 0.00090 -0.01223 -0.01153 -0.94269 D169 -0.46397 -0.00252 -0.00846 -0.00798 -0.01618 -0.48015 D170 0.00053 0.00000 -0.00001 -0.00002 -0.00004 0.00050 D171 -0.46258 -0.00256 -0.01007 -0.00709 -0.01694 -0.47952 D172 -2.57384 0.00084 0.00690 0.00790 0.01528 -2.55856 D173 1.44637 -0.00254 -0.01215 -0.00260 -0.01397 1.43240 D174 -0.46724 0.00180 0.01094 -0.00520 0.00533 -0.46191 D175 -0.00004 0.00003 0.00158 -0.00095 0.00067 0.00063 D176 0.46446 0.00255 0.01002 0.00701 0.01682 0.48128 D177 0.00135 -0.00001 -0.00003 -0.00006 -0.00009 0.00126 D178 -2.10991 0.00339 0.01694 0.01494 0.03214 -2.07778 D179 1.91030 0.00001 -0.00211 0.00444 0.00289 1.91318 D180 1.64316 -0.00160 -0.00600 -0.02014 -0.02681 1.61635 D181 2.11036 -0.00336 -0.01536 -0.01589 -0.03146 2.07889 D182 2.57486 -0.00085 -0.00691 -0.00793 -0.01532 2.55954 D183 2.11175 -0.00340 -0.01697 -0.01500 -0.03222 2.07953 D184 0.00048 0.00000 0.00000 0.00000 0.00000 0.00049 D185 -2.26249 -0.00338 -0.01905 -0.01050 -0.02925 -2.29174 D186 -2.37712 0.00178 0.01303 -0.00966 0.00240 -2.37473 D187 -1.90993 0.00001 0.00367 -0.00541 -0.00226 -1.91219 D188 -1.44543 0.00253 0.01212 0.00255 0.01389 -1.43154 D189 -1.90854 -0.00002 0.00206 -0.00452 -0.00302 -1.91155 D190 2.26339 0.00338 0.01903 0.01048 0.02921 2.29259 D191 0.00041 0.00000 -0.00002 -0.00002 -0.00004 0.00037 D192 -0.35839 0.00979 0.03916 0.04870 0.08948 -0.26892 D193 1.34825 0.00606 0.01936 0.00606 0.02698 1.37523 D194 -2.05235 0.01299 0.05155 0.05582 0.10918 -1.94317 D195 0.01129 0.00207 0.00786 0.01180 0.01890 0.03020 D196 1.71794 -0.00166 -0.01194 -0.03084 -0.04360 1.67435 D197 -1.68266 0.00527 0.02025 0.01892 0.03861 -1.64405 D198 -0.78873 0.00132 0.00695 0.00828 0.01587 -0.77286 D199 0.91792 -0.00241 -0.01285 -0.03436 -0.04663 0.87129 D200 -2.48268 0.00452 0.01934 0.01540 0.03557 -2.44711 D201 -2.49164 0.00159 0.01384 0.03911 0.05320 -2.43844 D202 -0.78499 -0.00214 -0.00596 -0.00354 -0.00930 -0.79429 D203 2.09759 0.00479 0.02623 0.04623 0.07291 2.17050 D204 1.56495 -0.00178 -0.00621 0.01489 0.00884 1.57380 D205 -3.01158 -0.00551 -0.02601 -0.02775 -0.05366 -3.06524 D206 -0.12900 0.00142 0.00618 0.02202 0.02855 -0.10045 D207 0.35977 -0.00978 -0.03911 -0.04851 -0.08924 0.27054 D208 -1.34871 -0.00605 -0.01932 -0.00591 -0.02678 -1.37550 D209 2.05190 -0.01298 -0.05149 -0.05566 -0.10896 1.94294 D210 -0.01057 -0.00207 -0.00786 -0.01178 -0.01888 -0.02945 D211 -1.71906 0.00166 0.01194 0.03082 0.04357 -1.67549 D212 1.68155 -0.00527 -0.02023 -0.01893 -0.03861 1.64295 D213 0.78957 -0.00132 -0.00694 -0.00824 -0.01581 0.77376 D214 -0.91891 0.00241 0.01285 0.03437 0.04664 -0.87228 D215 2.48170 -0.00451 -0.01932 -0.01539 -0.03554 2.44616 D216 -1.56377 0.00178 0.00622 -0.01485 -0.00878 -1.57256 D217 3.01093 0.00552 0.02601 0.02776 0.05367 3.06460 D218 0.12835 -0.00141 -0.00616 -0.02200 -0.02851 0.09984 D219 2.49265 -0.00159 -0.01384 -0.03906 -0.05315 2.43950 D220 0.78417 0.00214 0.00595 0.00354 0.00930 0.79347 D221 -2.09841 -0.00479 -0.02622 -0.04621 -0.07288 -2.17128 D222 -0.66838 0.00111 0.00185 -0.03750 -0.03449 -0.70287 D223 -1.39553 0.00005 -0.00063 -0.04163 -0.04130 -1.43683 D224 0.21059 -0.00222 -0.01049 -0.03471 -0.04630 0.16429 D225 -3.12468 0.00193 0.00988 0.00185 0.01263 -3.11204 D226 0.66896 -0.00111 -0.00188 0.03747 0.03443 0.70339 D227 1.39518 -0.00005 0.00062 0.04160 0.04125 1.43642 D228 -0.21038 0.00222 0.01049 0.03472 0.04631 -0.16407 D229 3.12494 -0.00193 -0.00988 -0.00186 -0.01263 3.11231 Item Value Threshold Converged? Maximum Force 0.038172 0.000450 NO RMS Force 0.005068 0.000300 NO Maximum Displacement 0.152308 0.001800 NO RMS Displacement 0.029856 0.001200 NO Predicted change in Energy=-3.834780D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.279548 0.667881 -0.644301 2 6 0 -1.323557 1.344233 0.130900 3 6 0 -1.324623 -1.343922 0.129143 4 6 0 -2.279724 -0.665895 -0.645659 5 6 0 -0.965370 0.752004 1.461410 6 1 0 -0.025405 1.150799 1.913002 7 1 0 -1.812380 1.099485 2.139902 8 6 0 -0.966823 -0.753586 1.460593 9 1 0 -0.028154 -1.154665 1.912853 10 1 0 -1.815305 -1.100192 2.137717 11 1 0 -1.312131 -2.450389 0.120438 12 1 0 -1.310265 2.450702 0.123532 13 6 0 0.340962 -0.713658 -1.023090 14 1 0 0.242889 -1.174604 -2.021384 15 6 0 0.341110 0.714150 -1.022814 16 1 0 0.242655 1.175660 -2.020779 17 6 0 1.496165 -1.148852 -0.192451 18 6 0 1.496787 1.148604 -0.192376 19 8 0 2.013983 -2.206970 0.100742 20 8 0 2.015274 2.206461 0.100603 21 8 0 2.238848 -0.000310 0.175687 22 1 0 -3.000388 -1.228350 -1.255111 23 1 0 -3.000736 1.231763 -1.251844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404389 0.000000 3 C 2.357425 2.688156 0.000000 4 C 1.333777 2.357523 1.404371 0.000000 5 C 2.483579 1.499764 2.509364 2.859669 0.000000 6 H 3.442989 2.213256 3.330730 3.863817 1.116471 7 H 2.855926 2.082051 3.201765 3.330814 1.139526 8 C 2.859091 2.509221 1.499760 2.483485 1.505591 9 H 3.863869 3.331353 2.213204 3.443028 2.171994 10 H 3.328848 3.200679 2.081956 2.855079 2.147186 11 H 3.353257 3.794654 1.106572 2.169691 3.489093 12 H 2.169684 1.106573 3.794656 3.353309 2.189623 13 C 2.986504 2.887427 2.121096 2.648157 3.166608 14 H 3.413765 3.664780 2.666557 2.918044 4.159514 15 C 2.648256 2.121126 2.887444 2.985891 2.807079 16 H 2.917883 2.666676 3.664263 3.412430 3.710048 17 C 4.214344 3.777679 2.845755 3.833535 3.522451 18 C 3.833541 2.845544 3.778415 4.214251 2.992410 19 O 5.220562 4.873512 3.448470 4.622548 4.414010 20 O 4.622511 3.448499 4.874521 5.220570 3.584896 21 O 4.640556 3.807956 3.808646 4.640593 3.533563 22 H 2.118583 3.369121 2.176626 1.098701 3.929706 23 H 1.098719 2.176594 3.369070 2.118590 3.425585 6 7 8 9 10 6 H 0.000000 7 H 1.802054 0.000000 8 C 2.172009 2.147161 0.000000 9 H 2.305466 2.883783 1.116468 0.000000 10 H 2.884649 2.199680 1.139541 1.802065 0.000000 11 H 4.223448 4.114619 2.189611 2.557391 2.479038 12 H 2.557893 2.478640 3.489004 4.224233 4.113497 13 C 3.497294 4.234252 2.807236 2.991737 3.845724 14 H 4.578086 5.168356 3.710097 3.943612 4.641100 15 C 2.990654 3.845617 3.167372 3.499566 4.234491 16 H 3.942982 4.641146 4.159902 4.580089 5.167958 17 C 3.469366 4.630481 2.992507 2.599209 4.049430 18 C 2.598017 4.048768 3.524203 3.473109 4.632102 19 O 4.326431 5.452694 3.584232 2.925989 4.476345 20 O 2.926360 4.476056 4.416373 4.330938 5.455009 21 O 3.077362 4.634666 3.534789 3.080516 4.636319 22 H 4.954576 4.284424 3.425761 4.344605 3.596127 23 H 4.344583 3.596335 3.928833 4.954451 4.281634 11 12 13 14 15 11 H 0.000000 12 H 4.901093 0.000000 13 C 2.656428 3.748929 0.000000 14 H 2.938216 4.489520 1.103938 0.000000 15 C 3.748939 2.656456 1.427809 2.138733 0.000000 16 H 4.488920 2.938598 2.138825 2.350264 1.103911 17 C 3.111017 4.575225 1.487900 2.217287 2.344021 18 C 4.576094 3.110433 2.343936 3.211670 1.487941 19 O 3.335068 5.722329 2.508381 2.950589 3.548778 20 O 5.723485 3.334574 3.548676 4.367583 2.508363 21 O 4.314556 4.313511 2.355398 3.192168 2.355476 22 H 2.497143 4.276985 3.388711 3.333002 3.872064 23 H 4.277007 2.497031 3.873492 4.111434 3.389441 16 17 18 19 20 16 H 0.000000 17 C 3.212075 0.000000 18 C 2.217349 2.297456 0.000000 19 O 4.368139 1.213965 3.407828 0.000000 20 O 2.950422 3.407856 1.213971 4.413431 0.000000 21 O 3.192515 1.416422 1.416378 2.219354 2.219338 22 H 4.108874 4.621099 5.196528 5.285825 6.228383 23 H 3.333765 5.197284 4.621374 6.229107 5.285783 21 22 23 21 O 0.000000 22 H 5.568200 0.000000 23 H 5.568580 2.460116 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 2.322130 -0.668131 -0.716168 2 6 0 1.384650 -1.344369 0.081417 3 6 0 1.385932 1.343786 0.079555 4 6 0 2.322402 0.665645 -0.717569 5 6 0 1.058046 -0.752069 1.419999 6 1 0 0.128972 -1.150761 1.893678 7 1 0 1.920813 -1.099613 2.078306 8 6 0 1.059623 0.753521 1.419103 9 1 0 0.131938 1.154703 1.893395 10 1 0 1.923895 1.100064 2.075986 11 1 0 1.373344 2.450254 0.071114 12 1 0 1.371082 -2.450837 0.074398 13 6 0 -0.306464 0.713651 -1.032996 14 1 0 -0.231953 1.174559 -2.033342 15 6 0 -0.306742 -0.714158 -1.032675 16 1 0 -0.231931 -1.175705 -2.032673 17 6 0 -1.441684 1.148978 -0.175317 18 6 0 -1.442524 -1.148478 -0.175159 19 8 0 -1.952331 2.207154 0.129994 20 8 0 -1.954047 -2.206277 0.130017 21 8 0 -2.175574 0.000518 0.210295 22 1 0 3.028523 1.228014 -1.343890 23 1 0 3.028712 -1.232099 -1.340559 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2426820 0.8456004 0.6548881 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.1956153569 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.316056428374E-01 A.U. after 15 cycles Convg = 0.2399D-08 -V/T = 0.9993 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 -0.019671185 0.040459021 -0.010242171 2 6 0.047895385 0.007642407 -0.002616342 3 6 0.047925770 -0.007693022 -0.002626457 4 6 -0.019687040 -0.040404113 -0.010303835 5 6 -0.015428569 0.009989769 0.002915937 6 1 0.003305976 0.002689768 -0.005867295 7 1 0.005870945 -0.000380325 0.001026425 8 6 -0.015442251 -0.009990299 0.002908760 9 1 0.003310191 -0.002685761 -0.005865067 10 1 0.005873753 0.000372806 0.001035273 11 1 0.005796696 0.002202483 -0.005419757 12 1 0.005787595 -0.002199936 -0.005420629 13 6 -0.023913691 -0.030955984 0.016602525 14 1 -0.008611875 -0.010557463 0.008142324 15 6 -0.023838196 0.030944790 0.016683519 16 1 -0.008603578 0.010550695 0.008141366 17 6 0.008423615 0.017177729 -0.013036021 18 6 0.008386217 -0.017151364 -0.013048700 19 8 0.000901714 -0.013501340 0.006888209 20 8 0.000911883 0.013500167 0.006891497 21 8 -0.011178547 -0.000010530 0.010445838 22 1 0.000977486 -0.003747694 -0.003605272 23 1 0.001007707 0.003748198 -0.003630125 ------------------------------------------------------------------- Cartesian Forces: Max 0.047925770 RMS 0.015188689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.046805665 RMS 0.004182992 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -3.67D-02 DEPred=-3.83D-02 R= 9.56D-01 SS= 1.41D+00 RLast= 8.31D-01 DXNew= 8.4853D-01 2.4916D+00 Trust test= 9.56D-01 RLast= 8.31D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00907 0.01073 0.01395 0.01642 0.01802 Eigenvalues --- 0.01987 0.02048 0.02307 0.02534 0.02622 Eigenvalues --- 0.02703 0.02705 0.03048 0.03118 0.03426 Eigenvalues --- 0.03877 0.03910 0.04080 0.04160 0.04529 Eigenvalues --- 0.04667 0.04676 0.05256 0.05374 0.05445 Eigenvalues --- 0.05460 0.05924 0.06106 0.06152 0.06351 Eigenvalues --- 0.06886 0.06971 0.07446 0.08542 0.08763 Eigenvalues --- 0.10540 0.11143 0.12866 0.12897 0.13150 Eigenvalues --- 0.16218 0.17731 0.18160 0.21607 0.22570 Eigenvalues --- 0.22949 0.23383 0.24105 0.26576 0.26699 Eigenvalues --- 0.28024 0.28270 0.28982 0.31489 0.31572 Eigenvalues --- 0.34625 0.36753 0.37230 0.42228 0.49515 Eigenvalues --- 0.55022 0.95422 0.98041 RFO step: Lambda=-2.71323779D-02 EMin= 9.07334319D-03 Quartic linear search produced a step of 0.05218. Iteration 1 RMS(Cart)= 0.02064845 RMS(Int)= 0.00049293 Iteration 2 RMS(Cart)= 0.00033011 RMS(Int)= 0.00026038 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00026038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65391 0.01621 -0.00271 0.03601 0.03301 2.68692 R2 2.52047 0.04681 -0.01261 0.08325 0.07109 2.59156 R3 5.00448 0.00122 -0.00692 -0.08026 -0.08686 4.91762 R4 2.07628 0.00327 0.00204 0.01687 0.01892 2.09519 R5 2.83414 0.00303 0.00334 0.02048 0.02408 2.85822 R6 2.09112 -0.00013 -0.00120 -0.00924 -0.01092 2.08020 R7 4.00835 -0.00866 -0.00629 -0.13228 -0.13894 3.86940 R8 5.03929 -0.00941 -0.00975 -0.16696 -0.17670 4.86259 R9 5.37730 -0.00390 -0.00038 -0.07288 -0.07334 5.30396 R10 2.65388 0.01623 -0.00272 0.03604 0.03304 2.68692 R11 2.83414 0.00303 0.00334 0.02049 0.02410 2.85824 R12 2.09112 -0.00012 -0.00120 -0.00924 -0.01093 2.08019 R13 4.00829 -0.00867 -0.00629 -0.13234 -0.13901 3.86928 R14 5.03906 -0.00942 -0.00975 -0.16704 -0.17679 4.86228 R15 5.37770 -0.00389 -0.00038 -0.07285 -0.07330 5.30440 R16 5.00429 0.00122 -0.00692 -0.08019 -0.08678 4.91751 R17 2.07624 0.00328 0.00204 0.01689 0.01893 2.09517 R18 2.10982 0.00124 -0.00060 0.00039 -0.00016 2.10966 R19 2.15339 -0.00387 0.00103 -0.00446 -0.00343 2.14997 R20 2.84515 0.02041 -0.00027 0.03931 0.03909 2.88424 R21 5.30461 -0.00346 0.00106 -0.05302 -0.05207 5.25254 R22 4.90954 -0.00322 -0.00159 -0.05545 -0.05681 4.85273 R23 2.10982 0.00125 -0.00060 0.00040 -0.00015 2.10967 R24 2.15342 -0.00387 0.00103 -0.00446 -0.00343 2.14999 R25 5.30491 -0.00346 0.00107 -0.05302 -0.05207 5.25284 R26 4.91179 -0.00322 -0.00159 -0.05541 -0.05676 4.85504 R27 5.01992 -0.00675 -0.00984 -0.13987 -0.14946 4.87046 R28 5.01997 -0.00675 -0.00984 -0.13981 -0.14940 4.87057 R29 2.08614 0.00249 -0.00162 -0.00562 -0.00746 2.07869 R30 2.69817 0.03090 0.00599 0.08388 0.08915 2.78732 R31 2.81172 0.00385 0.00311 0.03190 0.03490 2.84662 R32 2.08609 0.00249 -0.00162 -0.00561 -0.00745 2.07864 R33 2.81180 0.00384 0.00311 0.03187 0.03486 2.84666 R34 2.29406 0.01382 -0.00077 0.01019 0.00942 2.30348 R35 2.67665 -0.00022 -0.00120 -0.00711 -0.00814 2.66851 R36 2.29407 0.01382 -0.00077 0.01018 0.00942 2.30349 R37 2.67657 -0.00020 -0.00120 -0.00710 -0.00813 2.66844 A1 2.07402 -0.00432 0.00157 -0.01100 -0.00968 2.06434 A2 2.10003 0.00120 -0.00091 -0.00487 -0.00618 2.09385 A3 1.58825 -0.00159 0.00184 0.00038 0.00219 1.59044 A4 2.10897 0.00309 -0.00067 0.01527 0.01463 2.12360 A5 2.16705 0.00028 -0.00207 -0.01671 -0.01871 2.14835 A6 2.05115 -0.00109 0.00001 -0.01316 -0.01320 2.03795 A7 2.07837 -0.00254 0.00173 0.00192 0.00332 2.08169 A8 1.49470 -0.00121 0.00057 0.00607 0.00670 1.50140 A9 2.18814 0.00067 0.00024 0.01733 0.01761 2.20574 A10 1.98000 0.00286 -0.00166 -0.00036 -0.00187 1.97813 A11 2.15386 0.00251 0.00264 0.03760 0.04051 2.19437 A12 1.40699 0.00081 -0.00006 0.01167 0.01152 1.41851 A13 1.62160 -0.00103 -0.00274 -0.02414 -0.02708 1.59452 A14 1.62691 0.00105 -0.00110 -0.01077 -0.01160 1.61531 A15 0.82557 0.00219 0.00130 0.02205 0.02368 0.84924 A16 2.05105 -0.00110 0.00000 -0.01322 -0.01326 2.03779 A17 2.07841 -0.00253 0.00173 0.00194 0.00334 2.08175 A18 1.49491 -0.00121 0.00058 0.00616 0.00680 1.50171 A19 2.18791 0.00067 0.00025 0.01736 0.01764 2.20554 A20 1.97999 0.00286 -0.00166 -0.00037 -0.00188 1.97812 A21 2.15404 0.00252 0.00264 0.03762 0.04053 2.19457 A22 1.40693 0.00081 -0.00006 0.01167 0.01152 1.41845 A23 1.62133 -0.00103 -0.00274 -0.02417 -0.02711 1.59422 A24 1.62729 0.00105 -0.00109 -0.01073 -0.01156 1.61573 A25 0.82552 0.00219 0.00130 0.02206 0.02368 0.84920 A26 2.07390 -0.00432 0.00158 -0.01089 -0.00956 2.06434 A27 1.58885 -0.00160 0.00183 0.00031 0.00211 1.59096 A28 2.10898 0.00308 -0.00068 0.01521 0.01457 2.12355 A29 2.10014 0.00120 -0.00092 -0.00493 -0.00623 2.09390 A30 2.16618 0.00029 -0.00206 -0.01656 -0.01855 2.14763 A31 2.00298 -0.00325 -0.00031 -0.02785 -0.02837 1.97461 A32 1.80317 0.00168 0.00460 0.04260 0.04719 1.85036 A33 1.97596 0.00376 -0.00199 0.00228 -0.00005 1.97591 A34 1.85046 0.00031 -0.00091 -0.00868 -0.00917 1.84129 A35 1.93716 -0.00260 0.00030 -0.00318 -0.00293 1.93423 A36 1.54173 -0.00059 -0.00064 -0.00680 -0.00754 1.53418 A37 1.88025 0.00046 -0.00136 -0.00086 -0.00276 1.87750 A38 2.64037 -0.00011 0.00213 0.01247 0.01465 2.65502 A39 1.55728 0.00098 0.00060 0.00407 0.00463 1.56191 A40 1.73675 0.00120 0.00134 0.01447 0.01587 1.75262 A41 1.97614 0.00375 -0.00199 0.00218 -0.00016 1.97598 A42 2.00291 -0.00325 -0.00031 -0.02781 -0.02832 1.97459 A43 1.80304 0.00169 0.00460 0.04265 0.04724 1.85028 A44 1.93714 -0.00259 0.00030 -0.00315 -0.00290 1.93424 A45 1.88027 0.00046 -0.00136 -0.00086 -0.00276 1.87752 A46 1.55660 0.00098 0.00059 0.00406 0.00462 1.56123 A47 1.85046 0.00031 -0.00091 -0.00869 -0.00918 1.84128 A48 1.54262 -0.00059 -0.00064 -0.00680 -0.00754 1.53508 A49 2.64021 -0.00010 0.00213 0.01250 0.01468 2.65490 A50 1.73569 0.00120 0.00133 0.01444 0.01584 1.75154 A51 1.87247 0.00217 -0.00126 0.00809 0.00692 1.87939 A52 0.94361 0.00350 0.00063 0.01931 0.02014 0.96375 A53 0.84276 0.00300 0.00118 0.02561 0.02718 0.86994 A54 1.61931 -0.00354 -0.00061 -0.02126 -0.02138 1.59793 A55 1.55283 0.00159 -0.00183 -0.00034 -0.00214 1.55069 A56 2.33790 0.00412 0.00130 0.02601 0.02728 2.36518 A57 0.82295 0.00217 0.00062 0.01747 0.01827 0.84121 A58 2.42302 -0.00090 -0.00156 -0.01926 -0.02099 2.40204 A59 1.58490 -0.00098 -0.00060 -0.00406 -0.00463 1.58027 A60 1.43399 0.00054 -0.00055 0.00350 0.00295 1.43694 A61 1.63184 -0.00295 -0.00260 -0.03846 -0.04128 1.59057 A62 2.28335 0.00263 -0.00041 0.01932 0.01920 2.30255 A63 1.62243 0.00093 0.00174 0.00578 0.00720 1.62963 A64 2.00174 0.00339 0.00243 0.03432 0.03680 2.03855 A65 2.03945 0.00003 0.00099 -0.00706 -0.00625 2.03320 A66 1.86743 -0.00408 -0.00207 -0.01947 -0.02120 1.84623 A67 0.94366 0.00350 0.00063 0.01933 0.02016 0.96382 A68 0.84273 0.00299 0.00118 0.02560 0.02717 0.86990 A69 1.55325 0.00159 -0.00184 -0.00035 -0.00216 1.55109 A70 1.61907 -0.00354 -0.00061 -0.02131 -0.02143 1.59764 A71 2.33773 0.00412 0.00130 0.02600 0.02728 2.36501 A72 1.87242 0.00217 -0.00127 0.00807 0.00689 1.87932 A73 0.82297 0.00217 0.00062 0.01747 0.01826 0.84124 A74 1.58440 -0.00098 -0.00060 -0.00406 -0.00463 1.57977 A75 2.42326 -0.00090 -0.00155 -0.01923 -0.02096 2.40230 A76 1.43400 0.00054 -0.00055 0.00350 0.00295 1.43695 A77 2.28330 0.00262 -0.00041 0.01928 0.01917 2.30247 A78 1.63221 -0.00295 -0.00260 -0.03843 -0.04124 1.59098 A79 1.62193 0.00093 0.00173 0.00573 0.00714 1.62908 A80 2.00191 0.00338 0.00243 0.03425 0.03672 2.03864 A81 1.86729 -0.00407 -0.00206 -0.01936 -0.02108 1.84621 A82 2.03952 0.00003 0.00099 -0.00706 -0.00626 2.03326 A83 0.83254 0.00051 0.00059 0.00763 0.00822 0.84076 A84 1.91322 -0.00113 -0.00001 -0.01112 -0.01140 1.90182 A85 2.14832 -0.00041 -0.00076 -0.00580 -0.00634 2.14198 A86 1.56831 -0.00125 -0.00026 -0.01238 -0.01282 1.55549 A87 1.62340 -0.00043 -0.00195 -0.01719 -0.01948 1.60392 A88 1.66975 -0.00119 -0.00100 -0.01807 -0.01876 1.65099 A89 2.37596 -0.00132 -0.00117 -0.01238 -0.01409 2.36187 A90 1.89127 0.00064 0.00268 0.02094 0.02293 1.91421 A91 2.00463 0.00113 -0.00084 -0.00078 -0.00203 2.00259 A92 0.83275 0.00051 0.00059 0.00763 0.00821 0.84096 A93 1.91345 -0.00113 -0.00001 -0.01112 -0.01140 1.90205 A94 2.14780 -0.00041 -0.00076 -0.00581 -0.00635 2.14146 A95 1.56826 -0.00125 -0.00026 -0.01236 -0.01280 1.55545 A96 1.62475 -0.00043 -0.00195 -0.01718 -0.01947 1.60528 A97 1.66801 -0.00119 -0.00100 -0.01807 -0.01876 1.64925 A98 2.37583 -0.00132 -0.00116 -0.01233 -0.01403 2.36181 A99 1.89137 0.00064 0.00267 0.02088 0.02287 1.91423 A100 2.00465 0.00113 -0.00084 -0.00077 -0.00203 2.00262 A101 1.89179 0.00740 -0.00067 0.00616 0.00465 1.89644 D1 -0.65357 -0.00123 -0.00135 -0.03371 -0.03471 -0.68828 D2 3.12621 -0.00101 -0.00088 -0.01458 -0.01517 3.11104 D3 1.53954 0.00067 0.00203 0.00985 0.01240 1.55194 D4 1.06213 -0.00056 -0.00128 -0.01714 -0.01834 1.04378 D5 2.50746 0.00089 -0.00008 0.00158 0.00150 2.50895 D6 0.00405 0.00111 0.00040 0.02071 0.02103 0.02508 D7 -1.58262 0.00279 0.00331 0.04515 0.04861 -1.53401 D8 -2.06003 0.00156 0.00000 0.01815 0.01786 -2.04217 D9 0.00098 -0.00001 -0.00001 -0.00020 -0.00021 0.00077 D10 -0.82397 0.00293 -0.00025 0.02290 0.02277 -0.80121 D11 -3.12098 0.00215 0.00128 0.03557 0.03695 -3.08403 D12 0.82540 -0.00294 0.00024 -0.02314 -0.02302 0.80237 D13 0.00044 0.00000 0.00000 -0.00004 -0.00004 0.00040 D14 -2.29656 -0.00078 0.00153 0.01264 0.01414 -2.28242 D15 3.12304 -0.00216 -0.00130 -0.03592 -0.03731 3.08573 D16 2.29808 0.00077 -0.00154 -0.01281 -0.01433 2.28375 D17 0.00108 -0.00001 -0.00001 -0.00014 -0.00015 0.00093 D18 -1.60115 0.00251 -0.00059 0.00563 0.00503 -1.59612 D19 -2.67236 0.00270 -0.00065 0.00215 0.00135 -2.67102 D20 -0.00082 0.00001 0.00001 0.00011 0.00011 -0.00071 D21 2.00077 0.00345 0.00232 0.03432 0.03685 2.03762 D22 -1.97108 0.00262 0.00431 0.01830 0.02267 -1.94840 D23 2.42788 -0.00037 -0.00016 -0.00554 -0.00566 2.42222 D24 1.35667 -0.00018 -0.00022 -0.00902 -0.00934 1.34732 D25 -2.25498 -0.00287 0.00043 -0.01106 -0.01057 -2.26555 D26 -0.25339 0.00058 0.00274 0.02315 0.02616 -0.22723 D27 2.05795 -0.00026 0.00474 0.00713 0.01198 2.06993 D28 2.86573 0.00079 -0.00174 0.00829 0.00681 2.87253 D29 -1.41152 0.00065 -0.00021 0.01100 0.01061 -1.40091 D30 0.61712 0.00399 0.00006 0.03640 0.03627 0.65340 D31 -0.87932 -0.00125 -0.00102 -0.00864 -0.00942 -0.88874 D32 1.12662 -0.00138 0.00051 -0.00594 -0.00561 1.12101 D33 -3.12792 0.00195 0.00079 0.01947 0.02004 -3.10788 D34 1.05156 0.00159 -0.00430 -0.01583 -0.02026 1.03129 D35 3.05750 0.00145 -0.00276 -0.01313 -0.01646 3.04104 D36 -1.19705 0.00479 -0.00249 0.01228 0.00920 -1.18784 D37 0.68175 -0.00022 -0.00199 -0.01537 -0.01689 0.66486 D38 2.68769 -0.00036 -0.00046 -0.01267 -0.01308 2.67461 D39 -1.56685 0.00298 -0.00018 0.01274 0.01258 -1.55427 D40 -2.38431 -0.00005 0.00098 0.00544 0.00626 -2.37805 D41 2.57772 -0.00088 0.00350 0.01481 0.01836 2.59608 D42 -1.26405 -0.00103 0.00089 -0.01022 -0.00918 -1.27323 D43 -0.33884 -0.00071 0.00099 0.00055 0.00155 -0.33729 D44 -1.66000 -0.00154 0.00351 0.00992 0.01365 -1.64635 D45 0.78142 -0.00169 0.00091 -0.01511 -0.01389 0.76753 D46 1.63762 0.00202 -0.00053 0.00174 0.00126 1.63888 D47 0.31646 0.00119 0.00200 0.01112 0.01336 0.32982 D48 2.75788 0.00104 -0.00061 -0.01391 -0.01418 2.74370 D49 -3.05739 -0.00026 -0.00323 -0.02031 -0.02368 -3.08107 D50 1.90464 -0.00109 -0.00071 -0.01094 -0.01158 1.89305 D51 -1.93713 -0.00124 -0.00331 -0.03597 -0.03912 -1.97625 D52 0.65262 0.00124 0.00137 0.03400 0.03501 0.68764 D53 -2.50850 -0.00088 0.00009 -0.00136 -0.00126 -2.50976 D54 -3.12727 0.00102 0.00090 0.01479 0.01540 -3.11187 D55 -0.00521 -0.00110 -0.00039 -0.02056 -0.02087 -0.02608 D56 -1.54080 -0.00066 -0.00201 -0.00962 -0.01215 -1.55295 D57 1.58127 -0.00279 -0.00330 -0.04498 -0.04843 1.53284 D58 -1.06276 0.00058 0.00130 0.01747 0.01869 -1.04407 D59 2.05930 -0.00155 0.00001 -0.01789 -0.01758 2.04172 D60 -0.61851 -0.00398 -0.00007 -0.03641 -0.03629 -0.65480 D61 -2.86719 -0.00078 0.00174 -0.00829 -0.00680 -2.87400 D62 1.41016 -0.00065 0.00021 -0.01103 -0.01065 1.39951 D63 3.12662 -0.00195 -0.00079 -0.01942 -0.02000 3.10663 D64 0.87794 0.00125 0.00102 0.00870 0.00948 0.88743 D65 -1.12789 0.00138 -0.00051 0.00596 0.00564 -1.12225 D66 1.19600 -0.00479 0.00250 -0.01220 -0.00911 1.18689 D67 -1.05268 -0.00159 0.00430 0.01593 0.02037 -1.03231 D68 -3.05851 -0.00145 0.00277 0.01319 0.01652 -3.04199 D69 1.56516 -0.00298 0.00018 -0.01273 -0.01257 1.55258 D70 -0.68353 0.00022 0.00199 0.01540 0.01691 -0.66662 D71 -2.68936 0.00036 0.00046 0.01266 0.01306 -2.67629 D72 2.38479 0.00005 -0.00098 -0.00552 -0.00634 2.37844 D73 -2.57912 0.00088 -0.00351 -0.01490 -0.01845 -2.59757 D74 1.26235 0.00103 -0.00090 0.01015 0.00911 1.27146 D75 0.33953 0.00071 -0.00099 -0.00055 -0.00155 0.33798 D76 1.65881 0.00154 -0.00351 -0.00993 -0.01366 1.64515 D77 -0.78291 0.00169 -0.00091 0.01512 0.01390 -0.76901 D78 -1.63687 -0.00202 0.00053 -0.00173 -0.00125 -1.63812 D79 -0.31759 -0.00119 -0.00200 -0.01111 -0.01336 -0.33095 D80 -2.75930 -0.00104 0.00061 0.01393 0.01420 -2.74510 D81 3.05887 0.00026 0.00324 0.02037 0.02374 3.08261 D82 -1.90504 0.00109 0.00071 0.01098 0.01163 -1.89341 D83 1.93643 0.00125 0.00332 0.03603 0.03919 1.97562 D84 1.60042 -0.00250 0.00060 -0.00544 -0.00482 1.59560 D85 2.67162 -0.00269 0.00067 -0.00195 -0.00113 2.67049 D86 -2.00222 -0.00345 -0.00231 -0.03419 -0.03671 -2.03893 D87 -0.00082 0.00001 0.00001 0.00011 0.00011 -0.00071 D88 1.96926 -0.00262 -0.00431 -0.01825 -0.02262 1.94664 D89 -2.42857 0.00037 0.00017 0.00566 0.00579 -2.42277 D90 -1.35737 0.00018 0.00023 0.00915 0.00948 -1.34788 D91 0.25198 -0.00058 -0.00274 -0.02309 -0.02610 0.22589 D92 2.25338 0.00288 -0.00043 0.01121 0.01073 2.26411 D93 -2.05972 0.00025 -0.00474 -0.00714 -0.01200 -2.07173 D94 -0.76209 0.00001 0.00189 0.01608 0.01748 -0.74461 D95 -2.74041 -0.00056 -0.00296 -0.01596 -0.01936 -2.75977 D96 1.50570 0.00005 -0.00096 -0.00832 -0.00942 1.49628 D97 -0.03945 -0.00088 -0.00134 -0.01019 -0.01162 -0.05107 D98 0.00113 0.00000 0.00000 -0.00002 -0.00002 0.00111 D99 2.28313 -0.00358 -0.00198 -0.03978 -0.04179 2.24134 D100 -1.98135 -0.00434 -0.00371 -0.05239 -0.05588 -2.03724 D101 0.74796 -0.00339 -0.00151 -0.03414 -0.03556 0.71240 D102 -2.28083 0.00358 0.00197 0.03975 0.04175 -2.23908 D103 0.00117 0.00000 0.00000 -0.00002 -0.00002 0.00115 D104 2.01987 -0.00076 -0.00174 -0.01263 -0.01411 2.00576 D105 -1.53400 0.00018 0.00046 0.00562 0.00621 -1.52778 D106 1.98366 0.00434 0.00371 0.05237 0.05585 2.03950 D107 -2.01753 0.00076 0.00173 0.01260 0.01408 -2.00345 D108 0.00117 0.00000 0.00000 -0.00001 -0.00002 0.00116 D109 2.73049 0.00095 0.00220 0.01824 0.02031 2.75080 D110 -0.74636 0.00340 0.00151 0.03412 0.03552 -0.71084 D111 1.53564 -0.00018 -0.00047 -0.00565 -0.00624 1.52939 D112 -2.72884 -0.00094 -0.00220 -0.01826 -0.02034 -2.74918 D113 0.00047 0.00000 0.00000 -0.00001 -0.00001 0.00046 D114 -2.80707 0.00020 -0.00151 0.00012 -0.00156 -2.80863 D115 -1.70155 0.00130 -0.00049 0.01708 0.01665 -1.68490 D116 1.93685 -0.00261 0.00031 -0.00309 -0.00287 1.93399 D117 -2.06718 0.00115 0.00231 0.03380 0.03544 -2.03175 D118 0.06861 0.00138 0.00230 0.01598 0.01786 0.08647 D119 -0.68750 -0.00045 -0.00261 -0.02116 -0.02373 -0.71123 D120 0.41802 0.00066 -0.00159 -0.00420 -0.00552 0.41250 D121 -2.22676 -0.00325 -0.00079 -0.02438 -0.02504 -2.25180 D122 0.05239 0.00051 0.00121 0.01252 0.01326 0.06565 D123 2.18819 0.00073 0.00120 -0.00531 -0.00432 2.18387 D124 1.53833 0.00282 -0.00182 0.00328 0.00138 1.53971 D125 2.64385 0.00393 -0.00080 0.02024 0.01959 2.66344 D126 -0.00093 0.00001 0.00000 0.00006 0.00006 -0.00086 D127 2.27822 0.00377 0.00200 0.03696 0.03837 2.31659 D128 -1.86917 0.00400 0.00199 0.01914 0.02079 -1.84838 D129 0.46304 0.00141 -0.00053 0.00491 0.00439 0.46743 D130 0.07444 0.00151 0.00251 0.01765 0.01984 0.09428 D131 2.45160 0.00008 0.00116 0.00345 0.00446 2.45606 D132 -1.81824 0.00103 -0.00012 -0.00154 -0.00157 -1.81981 D133 0.76364 -0.00001 -0.00189 -0.01612 -0.01752 0.74612 D134 -1.50434 -0.00004 0.00096 0.00836 0.00947 -1.49486 D135 2.74176 0.00057 0.00296 0.01599 0.01940 2.76116 D136 0.04044 0.00088 0.00134 0.01022 0.01166 0.05210 D137 -1.53931 -0.00280 0.00182 -0.00319 -0.00128 -1.54059 D138 -2.64491 -0.00392 0.00080 -0.02017 -0.01952 -2.66443 D139 -2.28028 -0.00377 -0.00200 -0.03693 -0.03834 -2.31862 D140 -0.00093 0.00001 0.00000 0.00006 0.00006 -0.00086 D141 1.86739 -0.00399 -0.00199 -0.01912 -0.02078 1.84660 D142 2.80611 -0.00019 0.00152 -0.00007 0.00161 2.80772 D143 1.70051 -0.00131 0.00050 -0.01706 -0.01662 1.68389 D144 2.06514 -0.00116 -0.00231 -0.03382 -0.03545 2.02969 D145 -1.93869 0.00262 -0.00030 0.00318 0.00296 -1.93573 D146 -0.07038 -0.00138 -0.00230 -0.01601 -0.01789 -0.08827 D147 0.68480 0.00045 0.00261 0.02118 0.02374 0.70855 D148 -0.42080 -0.00066 0.00159 0.00419 0.00551 -0.41529 D149 -0.05617 -0.00051 -0.00122 -0.01257 -0.01332 -0.06948 D150 2.22319 0.00326 0.00079 0.02443 0.02509 2.24828 D151 -2.19169 -0.00073 -0.00121 0.00524 0.00424 -2.18744 D152 -0.46392 -0.00141 0.00053 -0.00492 -0.00440 -0.46831 D153 -0.07632 -0.00151 -0.00251 -0.01767 -0.01987 -0.09619 D154 -2.45353 -0.00008 -0.00116 -0.00346 -0.00448 -2.45801 D155 1.81633 -0.00103 0.00012 0.00155 0.00158 1.81791 D156 -0.46182 -0.00429 0.00024 -0.01690 -0.01704 -0.47886 D157 0.00072 0.00000 0.00000 -0.00003 -0.00003 0.00069 D158 0.48137 -0.00072 0.00084 0.00256 0.00322 0.48459 D159 0.00136 0.00082 -0.00004 0.00482 0.00496 0.00632 D160 -2.07768 -0.00114 0.00164 0.00661 0.00791 -2.06978 D161 1.91328 -0.00034 0.00011 0.00553 0.00554 1.91882 D162 0.00041 0.00000 -0.00001 -0.00003 -0.00004 0.00037 D163 0.46295 0.00430 -0.00025 0.01684 0.01697 0.47992 D164 0.94360 0.00358 0.00059 0.01942 0.02022 0.96382 D165 0.46359 0.00511 -0.00029 0.02169 0.02196 0.48554 D166 -1.61545 0.00316 0.00139 0.02347 0.02491 -1.59055 D167 2.37551 0.00396 -0.00013 0.02240 0.02254 2.39805 D168 -0.94269 -0.00358 -0.00060 -0.01948 -0.02028 -0.96297 D169 -0.48015 0.00072 -0.00084 -0.00260 -0.00327 -0.48342 D170 0.00050 0.00000 0.00000 -0.00002 -0.00002 0.00047 D171 -0.47952 0.00153 -0.00088 0.00224 0.00172 -0.47780 D172 -2.55856 -0.00042 0.00080 0.00403 0.00466 -2.55389 D173 1.43240 0.00038 -0.00073 0.00295 0.00230 1.43470 D174 -0.46191 -0.00511 0.00028 -0.02175 -0.02203 -0.48394 D175 0.00063 -0.00082 0.00004 -0.00488 -0.00502 -0.00439 D176 0.48128 -0.00154 0.00088 -0.00229 -0.00177 0.47951 D177 0.00126 0.00000 0.00000 -0.00003 -0.00003 0.00123 D178 -2.07778 -0.00196 0.00168 0.00175 0.00292 -2.07486 D179 1.91318 -0.00116 0.00015 0.00068 0.00055 1.91374 D180 1.61635 -0.00315 -0.00140 -0.02349 -0.02494 1.59142 D181 2.07889 0.00114 -0.00164 -0.00662 -0.00793 2.07097 D182 2.55954 0.00042 -0.00080 -0.00404 -0.00468 2.55486 D183 2.07953 0.00196 -0.00168 -0.00177 -0.00294 2.07659 D184 0.00049 0.00000 0.00000 0.00001 0.00001 0.00050 D185 -2.29174 0.00081 -0.00153 -0.00106 -0.00235 -2.29409 D186 -2.37473 -0.00396 0.00013 -0.02245 -0.02261 -2.39733 D187 -1.91219 0.00034 -0.00012 -0.00558 -0.00560 -1.91778 D188 -1.43154 -0.00038 0.00072 -0.00300 -0.00235 -1.43389 D189 -1.91155 0.00115 -0.00016 -0.00073 -0.00061 -1.91216 D190 2.29259 -0.00080 0.00152 0.00105 0.00234 2.29493 D191 0.00037 0.00000 0.00000 -0.00002 -0.00002 0.00035 D192 -0.26892 -0.00004 0.00467 0.01325 0.01821 -0.25070 D193 1.37523 -0.00207 0.00141 -0.02541 -0.02351 1.35172 D194 -1.94317 0.00161 0.00570 0.03576 0.04197 -1.90120 D195 0.03020 0.00063 0.00099 0.00720 0.00810 0.03829 D196 1.67435 -0.00141 -0.00228 -0.03146 -0.03362 1.64072 D197 -1.64405 0.00227 0.00201 0.02971 0.03185 -1.61220 D198 -0.77286 -0.00149 0.00083 -0.01012 -0.00959 -0.78245 D199 0.87129 -0.00352 -0.00243 -0.04878 -0.05131 0.81997 D200 -2.44711 0.00016 0.00186 0.01239 0.01416 -2.43295 D201 -2.43844 0.00135 0.00278 0.03090 0.03368 -2.40476 D202 -0.79429 -0.00068 -0.00049 -0.00776 -0.00804 -0.80233 D203 2.17050 0.00299 0.00380 0.05341 0.05743 2.22793 D204 1.57380 0.00036 0.00046 0.00684 0.00717 1.58096 D205 -3.06524 -0.00168 -0.00280 -0.03182 -0.03455 -3.09980 D206 -0.10045 0.00200 0.00149 0.02935 0.03092 -0.06953 D207 0.27054 0.00005 -0.00466 -0.01311 -0.01806 0.25248 D208 -1.37550 0.00208 -0.00140 0.02553 0.02365 -1.35185 D209 1.94294 -0.00160 -0.00569 -0.03563 -0.04182 1.90111 D210 -0.02945 -0.00063 -0.00099 -0.00718 -0.00808 -0.03753 D211 -1.67549 0.00140 0.00227 0.03146 0.03362 -1.64187 D212 1.64295 -0.00228 -0.00201 -0.02971 -0.03185 1.61110 D213 0.77376 0.00149 -0.00083 0.01014 0.00962 0.78338 D214 -0.87228 0.00352 0.00243 0.04879 0.05132 -0.82096 D215 2.44616 -0.00016 -0.00185 -0.01238 -0.01415 2.43201 D216 -1.57256 -0.00035 -0.00046 -0.00681 -0.00713 -1.57969 D217 3.06460 0.00168 0.00280 0.03184 0.03457 3.09916 D218 0.09984 -0.00200 -0.00149 -0.02933 -0.03090 0.06894 D219 2.43950 -0.00134 -0.00277 -0.03086 -0.03363 2.40587 D220 0.79347 0.00069 0.00049 0.00778 0.00807 0.80154 D221 -2.17128 -0.00299 -0.00380 -0.05338 -0.05740 -2.22869 D222 -0.70287 -0.00070 -0.00180 -0.03195 -0.03354 -0.73640 D223 -1.43683 -0.00059 -0.00215 -0.02980 -0.03187 -1.46870 D224 0.16429 -0.00224 -0.00242 -0.04668 -0.04976 0.11453 D225 -3.11204 0.00029 0.00066 -0.00196 -0.00113 -3.11317 D226 0.70339 0.00071 0.00180 0.03194 0.03352 0.73691 D227 1.43642 0.00059 0.00215 0.02978 0.03184 1.46826 D228 -0.16407 0.00225 0.00242 0.04668 0.04976 -0.11430 D229 3.11231 -0.00029 -0.00066 0.00196 0.00113 3.11344 Item Value Threshold Converged? Maximum Force 0.046806 0.000450 NO RMS Force 0.004183 0.000300 NO Maximum Displacement 0.110321 0.001800 NO RMS Displacement 0.020560 0.001200 NO Predicted change in Energy=-1.813369D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.279325 0.686727 -0.661507 2 6 0 -1.293937 1.359453 0.111883 3 6 0 -1.294991 -1.359151 0.110124 4 6 0 -2.279558 -0.684668 -0.662776 5 6 0 -0.962619 0.762318 1.461451 6 1 0 -0.013041 1.158056 1.895050 7 1 0 -1.785767 1.106214 2.167535 8 6 0 -0.964055 -0.763956 1.460650 9 1 0 -0.015727 -1.161951 1.894926 10 1 0 -1.788670 -1.107067 2.165423 11 1 0 -1.262321 -2.459396 0.098629 12 1 0 -1.260455 2.459690 0.101730 13 6 0 0.298081 -0.737246 -1.015827 14 1 0 0.184509 -1.232982 -1.991189 15 6 0 0.298274 0.737738 -1.015505 16 1 0 0.184354 1.234006 -1.990528 17 6 0 1.488028 -1.147255 -0.188140 18 6 0 1.488634 1.147056 -0.188036 19 8 0 2.001926 -2.207127 0.125576 20 8 0 2.003196 2.206666 0.125496 21 8 0 2.212672 -0.000288 0.203546 22 1 0 -2.987405 -1.266080 -1.287409 23 1 0 -2.987539 1.269592 -1.284389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421859 0.000000 3 C 2.397904 2.718605 0.000000 4 C 1.371395 2.397911 1.421856 0.000000 5 C 2.499276 1.512507 2.537160 2.887981 0.000000 6 H 3.448794 2.204754 3.341510 3.882680 1.116385 7 H 2.902249 2.128787 3.248357 3.385520 1.137714 8 C 2.887554 2.537097 1.512513 2.499155 1.526275 9 H 3.882891 3.342236 2.204750 3.448850 2.187994 10 H 3.383781 3.247385 2.128737 2.901396 2.161605 11 H 3.392668 3.819003 1.100790 2.182698 3.510917 12 H 2.182665 1.100793 3.819006 3.392643 2.195135 13 C 2.965850 2.863982 2.047537 2.602236 3.158316 14 H 3.394675 3.650949 2.573005 2.852535 4.149439 15 C 2.602294 2.047600 2.863996 2.965278 2.779526 16 H 2.852284 2.573171 3.650433 3.393390 3.667996 17 C 4.216695 3.756717 2.806965 3.825437 3.517568 18 C 3.825389 2.806736 3.757464 4.216618 2.979509 19 O 5.227141 4.856273 3.404256 4.611994 4.403486 20 O 4.611895 3.404268 4.857295 5.227157 3.559069 21 O 4.625835 3.762127 3.762836 4.625908 3.499481 22 H 2.169467 3.423343 2.196822 1.108718 3.971195 23 H 1.108729 2.196802 3.423401 2.169509 3.449241 6 7 8 9 10 6 H 0.000000 7 H 1.794295 0.000000 8 C 2.187981 2.161581 0.000000 9 H 2.320009 2.889971 1.116388 0.000000 10 H 2.890803 2.213283 1.137726 1.794299 0.000000 11 H 4.227740 4.155471 2.195126 2.542448 2.525366 12 H 2.542890 2.524956 3.510899 4.228615 4.154466 13 C 3.487430 4.227831 2.779683 2.958264 3.822518 14 H 4.567159 5.162249 3.668021 3.891919 4.602903 15 C 2.957180 3.822400 3.159098 3.489702 4.228113 16 H 3.891329 4.602955 4.149858 4.569178 5.161915 17 C 3.450702 4.620071 2.979620 2.569174 4.034553 18 C 2.567955 4.033867 3.519349 3.454467 4.621749 19 O 4.302974 5.430879 3.558400 2.879916 4.442941 20 O 2.880297 4.442652 4.405883 4.307495 5.433265 21 O 3.026011 4.590111 3.500728 3.029189 4.591804 22 H 4.985110 4.359857 3.449334 4.355338 3.658456 23 H 4.355332 3.658788 3.970522 4.985189 4.357407 11 12 13 14 15 11 H 0.000000 12 H 4.919087 0.000000 13 C 2.577337 3.728051 0.000000 14 H 2.822189 4.483755 1.099993 0.000000 15 C 3.728058 2.577396 1.474984 2.201962 0.000000 16 H 4.483153 2.822643 2.202001 2.466988 1.099968 17 C 3.060779 4.544033 1.506369 2.226544 2.377656 18 C 4.544934 3.060142 2.377656 3.258325 1.506388 19 O 3.274091 5.694109 2.523180 2.955107 3.588415 20 O 5.695301 3.273531 3.588405 4.429352 2.523171 21 O 4.258380 4.257284 2.386553 3.232621 2.386564 22 H 2.514163 4.335139 3.338838 3.249221 3.858096 23 H 4.335258 2.514056 3.859381 4.101747 3.339421 16 17 18 19 20 16 H 0.000000 17 C 3.258615 0.000000 18 C 2.226586 2.294311 0.000000 19 O 4.429770 1.218949 3.407692 0.000000 20 O 2.954964 3.407720 1.218955 4.413793 0.000000 21 O 3.232880 1.412112 1.412078 2.218250 2.218246 22 H 4.099373 4.609990 5.202574 5.270248 6.241984 23 H 3.249739 5.203231 4.610112 6.242622 5.270040 21 22 23 21 O 0.000000 22 H 5.555716 0.000000 23 H 5.555965 2.535674 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 2.328342 -0.687015 -0.695410 2 6 0 1.347514 -1.359602 0.083875 3 6 0 1.348867 1.359002 0.082015 4 6 0 2.328723 0.684380 -0.696728 5 6 0 1.024331 -0.762382 1.435377 6 1 0 0.077315 -1.157997 1.874654 7 1 0 1.851643 -1.106348 2.136545 8 6 0 1.025936 0.763891 1.434515 9 1 0 0.080264 1.162010 1.874433 10 1 0 1.854786 1.106932 2.134337 11 1 0 1.316255 2.459250 0.070678 12 1 0 1.313847 -2.459835 0.073961 13 6 0 -0.250972 0.737240 -1.034378 14 1 0 -0.143172 1.232930 -2.010419 15 6 0 -0.251331 -0.737743 -1.034003 16 1 0 -0.143294 -1.234058 -2.009672 17 6 0 -1.435907 1.147414 -0.199612 18 6 0 -1.436775 -1.146897 -0.199425 19 8 0 -1.947802 2.207355 0.117130 20 8 0 -1.949575 -2.206438 0.117213 21 8 0 -2.158330 0.000543 0.196435 22 1 0 3.032893 1.265691 -1.325599 23 1 0 3.032756 -1.269981 -1.322491 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2309325 0.8551170 0.6581369 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.0342639767 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.524092537717E-01 A.U. after 14 cycles Convg = 0.3366D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018047572 -0.014072535 -0.009541000 2 6 0.050199892 -0.014492242 -0.006058854 3 6 0.050233511 0.014466308 -0.006034129 4 6 -0.018049970 0.014104254 -0.009519764 5 6 -0.015293376 -0.001386933 -0.003063323 6 1 0.003569900 0.001299678 -0.005049586 7 1 0.004810664 -0.000491017 -0.003143663 8 6 -0.015278882 0.001398420 -0.003072766 9 1 0.003573079 -0.001294111 -0.005050932 10 1 0.004817957 0.000488349 -0.003139412 11 1 0.003875161 -0.000945135 -0.004762911 12 1 0.003873225 0.000948627 -0.004757973 13 6 -0.019376574 -0.007541483 0.034133372 14 1 -0.005053941 -0.005063146 0.005278723 15 6 -0.019326429 0.007528496 0.034178033 16 1 -0.005051345 0.005063999 0.005274239 17 6 0.000326353 0.012016502 -0.014755709 18 6 0.000302196 -0.012001533 -0.014771087 19 8 -0.003033756 -0.004109969 0.002548532 20 8 -0.003033076 0.004108200 0.002552679 21 8 -0.013805900 -0.000009329 0.003443254 22 1 0.004869886 0.003232656 0.002674828 23 1 0.004898998 -0.003248055 0.002637447 ------------------------------------------------------------------- Cartesian Forces: Max 0.050233511 RMS 0.013137180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.014041849 RMS 0.002454578 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.08D-02 DEPred=-1.81D-02 R= 1.15D+00 SS= 1.41D+00 RLast= 5.86D-01 DXNew= 1.4270D+00 1.7593D+00 Trust test= 1.15D+00 RLast= 5.86D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00884 0.00887 0.01038 0.01372 0.01648 Eigenvalues --- 0.01783 0.02001 0.02030 0.02524 0.02611 Eigenvalues --- 0.02728 0.02749 0.03031 0.03193 0.03459 Eigenvalues --- 0.03856 0.03930 0.04057 0.04175 0.04447 Eigenvalues --- 0.04716 0.04730 0.05332 0.05356 0.05494 Eigenvalues --- 0.05547 0.05942 0.06084 0.06216 0.06445 Eigenvalues --- 0.06979 0.07219 0.07624 0.08397 0.08942 Eigenvalues --- 0.10576 0.11255 0.13046 0.13161 0.13495 Eigenvalues --- 0.16313 0.17609 0.18077 0.21499 0.22778 Eigenvalues --- 0.22801 0.23413 0.23448 0.26288 0.26472 Eigenvalues --- 0.27956 0.28006 0.28668 0.31543 0.31572 Eigenvalues --- 0.35875 0.37230 0.37680 0.42337 0.51960 Eigenvalues --- 0.78254 0.95422 1.01375 RFO step: Lambda=-3.89303287D-02 EMin= 8.84488732D-03 Quartic linear search produced a step of 1.31737. Iteration 1 RMS(Cart)= 0.03058527 RMS(Int)= 0.01912267 Iteration 2 RMS(Cart)= 0.01098236 RMS(Int)= 0.00150935 Iteration 3 RMS(Cart)= 0.00009110 RMS(Int)= 0.00150494 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00150494 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68692 0.01028 0.04349 0.02798 0.06937 2.75629 R2 2.59156 -0.01404 0.09365 -0.10222 -0.00518 2.58638 R3 4.91762 -0.00032 -0.11442 -0.08264 -0.19403 4.72360 R4 2.09519 -0.00632 0.02492 -0.01907 0.00585 2.10104 R5 2.85822 -0.00551 0.03172 -0.02085 0.01229 2.87051 R6 2.08020 0.00364 -0.01439 0.01149 -0.00706 2.07313 R7 3.86940 -0.01037 -0.18304 -0.18072 -0.36516 3.50424 R8 4.86259 -0.00825 -0.23278 -0.17021 -0.40157 4.46102 R9 5.30396 -0.01014 -0.09661 -0.12580 -0.22278 5.08118 R10 2.68692 0.01028 0.04353 0.02798 0.06941 2.75633 R11 2.85824 -0.00551 0.03175 -0.02085 0.01233 2.87056 R12 2.08019 0.00364 -0.01439 0.01148 -0.00708 2.07312 R13 3.86928 -0.01038 -0.18312 -0.18076 -0.36529 3.50400 R14 4.86228 -0.00825 -0.23289 -0.17026 -0.40174 4.46054 R15 5.30440 -0.01014 -0.09657 -0.12583 -0.22277 5.08163 R16 4.91751 -0.00032 -0.11432 -0.08255 -0.19385 4.72367 R17 2.09517 -0.00631 0.02494 -0.01905 0.00588 2.10106 R18 2.10966 0.00059 -0.00021 0.00279 0.00273 2.11239 R19 2.14997 -0.00558 -0.00451 -0.01733 -0.02184 2.12813 R20 2.88424 -0.00498 0.05149 -0.03163 0.02031 2.90455 R21 5.25254 -0.00766 -0.06859 -0.10459 -0.17477 5.07777 R22 4.85273 -0.00258 -0.07484 -0.06543 -0.13924 4.71349 R23 2.10967 0.00059 -0.00020 0.00278 0.00274 2.11241 R24 2.14999 -0.00558 -0.00452 -0.01734 -0.02186 2.12813 R25 5.25284 -0.00766 -0.06859 -0.10463 -0.17481 5.07803 R26 4.85504 -0.00258 -0.07477 -0.06547 -0.13920 4.71583 R27 4.87046 -0.00728 -0.19689 -0.15917 -0.35405 4.51641 R28 4.87057 -0.00729 -0.19682 -0.15914 -0.35396 4.51662 R29 2.07869 0.00171 -0.00982 0.00238 -0.01089 2.06779 R30 2.78732 -0.00289 0.11744 0.00766 0.11965 2.90697 R31 2.84662 -0.00598 0.04598 -0.01255 0.03234 2.87896 R32 2.07864 0.00172 -0.00982 0.00241 -0.01086 2.06778 R33 2.84666 -0.00599 0.04592 -0.01259 0.03224 2.87890 R34 2.30348 0.00295 0.01241 0.00298 0.01538 2.31886 R35 2.66851 -0.00700 -0.01073 -0.00972 -0.01914 2.64937 R36 2.30349 0.00295 0.01241 0.00297 0.01538 2.31887 R37 2.66844 -0.00698 -0.01071 -0.00968 -0.01908 2.64936 A1 2.06434 -0.00100 -0.01275 -0.00791 -0.02219 2.04215 A2 2.09385 0.00146 -0.00814 0.00751 -0.00253 2.09132 A3 1.59044 0.00114 0.00288 0.01154 0.01412 1.60456 A4 2.12360 -0.00054 0.01928 -0.00103 0.01833 2.14193 A5 2.14835 0.00056 -0.02464 -0.00003 -0.02402 2.12432 A6 2.03795 -0.00129 -0.01738 -0.01474 -0.03465 2.00330 A7 2.08169 -0.00148 0.00438 -0.01171 -0.00903 2.07266 A8 1.50140 0.00051 0.00883 0.01834 0.02618 1.52759 A9 2.20574 0.00071 0.02319 0.03350 0.05762 2.26336 A10 1.97813 0.00071 -0.00246 -0.00731 -0.00978 1.96836 A11 2.19437 0.00353 0.05336 0.04689 0.10365 2.29801 A12 1.41851 0.00292 0.01518 0.02325 0.03852 1.45703 A13 1.59452 -0.00127 -0.03568 -0.01436 -0.05159 1.54292 A14 1.61531 0.00027 -0.01528 -0.00450 -0.01892 1.59639 A15 0.84924 0.00039 0.03119 0.02001 0.05382 0.90306 A16 2.03779 -0.00129 -0.01747 -0.01476 -0.03476 2.00303 A17 2.08175 -0.00148 0.00440 -0.01174 -0.00904 2.07271 A18 1.50171 0.00052 0.00896 0.01840 0.02638 1.52809 A19 2.20554 0.00072 0.02323 0.03356 0.05771 2.26326 A20 1.97812 0.00071 -0.00248 -0.00731 -0.00980 1.96832 A21 2.19457 0.00353 0.05339 0.04689 0.10368 2.29825 A22 1.41845 0.00292 0.01517 0.02324 0.03851 1.45696 A23 1.59422 -0.00127 -0.03572 -0.01436 -0.05164 1.54258 A24 1.61573 0.00027 -0.01523 -0.00448 -0.01886 1.59687 A25 0.84920 0.00039 0.03120 0.02002 0.05384 0.90304 A26 2.06434 -0.00100 -0.01260 -0.00791 -0.02207 2.04227 A27 1.59096 0.00113 0.00278 0.01148 0.01395 1.60491 A28 2.12355 -0.00054 0.01919 -0.00102 0.01825 2.14180 A29 2.09390 0.00146 -0.00821 0.00749 -0.00259 2.09131 A30 2.14763 0.00057 -0.02444 0.00010 -0.02370 2.12393 A31 1.97461 -0.00188 -0.03738 -0.02082 -0.05941 1.91520 A32 1.85036 0.00111 0.06217 0.02381 0.08635 1.93671 A33 1.97591 0.00006 -0.00006 -0.01236 -0.01456 1.96135 A34 1.84129 0.00060 -0.01208 0.00341 -0.00722 1.83407 A35 1.93423 -0.00011 -0.00386 0.00459 0.00044 1.93467 A36 1.53418 -0.00059 -0.00994 -0.00304 -0.01349 1.52070 A37 1.87750 0.00046 -0.00363 0.00502 -0.00002 1.87748 A38 2.65502 -0.00066 0.01930 -0.01081 0.00864 2.66366 A39 1.56191 0.00019 0.00610 0.00355 0.00947 1.57138 A40 1.75262 -0.00052 0.02090 0.00268 0.02388 1.77650 A41 1.97598 0.00005 -0.00021 -0.01241 -0.01474 1.96124 A42 1.97459 -0.00188 -0.03731 -0.02078 -0.05931 1.91528 A43 1.85028 0.00111 0.06223 0.02382 0.08642 1.93670 A44 1.93424 -0.00011 -0.00382 0.00460 0.00049 1.93474 A45 1.87752 0.00046 -0.00363 0.00499 -0.00004 1.87748 A46 1.56123 0.00018 0.00609 0.00356 0.00946 1.57069 A47 1.84128 0.00060 -0.01209 0.00342 -0.00723 1.83405 A48 1.53508 -0.00059 -0.00994 -0.00304 -0.01349 1.52159 A49 2.65490 -0.00066 0.01935 -0.01080 0.00869 2.66358 A50 1.75154 -0.00052 0.02087 0.00268 0.02385 1.77539 A51 1.87939 0.00002 0.00911 -0.00149 0.00822 1.88761 A52 0.96375 0.00137 0.02654 0.01602 0.04335 1.00710 A53 0.86994 0.00307 0.03581 0.02745 0.06563 0.93557 A54 1.59793 -0.00097 -0.02817 -0.00835 -0.03455 1.56338 A55 1.55069 -0.00113 -0.00282 -0.01150 -0.01402 1.53667 A56 2.36518 0.00392 0.03594 0.03403 0.07077 2.43595 A57 0.84121 0.00108 0.02406 0.01825 0.04406 0.88527 A58 2.40204 -0.00051 -0.02765 -0.00080 -0.02862 2.37342 A59 1.58027 -0.00018 -0.00610 -0.00355 -0.00946 1.57081 A60 1.43694 0.00224 0.00389 0.01548 0.01987 1.45681 A61 1.59057 -0.00132 -0.05438 -0.01774 -0.07341 1.51716 A62 2.30255 0.00150 0.02530 0.01588 0.04376 2.34631 A63 1.62963 0.00088 0.00948 0.01006 0.01753 1.64715 A64 2.03855 0.00069 0.04848 0.00645 0.05424 2.09279 A65 2.03320 -0.00151 -0.00824 -0.01276 -0.02129 2.01191 A66 1.84623 -0.00048 -0.02793 -0.00367 -0.03023 1.81600 A67 0.96382 0.00137 0.02656 0.01603 0.04340 1.00722 A68 0.86990 0.00307 0.03579 0.02747 0.06563 0.93554 A69 1.55109 -0.00114 -0.00284 -0.01152 -0.01406 1.53704 A70 1.59764 -0.00097 -0.02823 -0.00837 -0.03465 1.56299 A71 2.36501 0.00392 0.03593 0.03405 0.07080 2.43581 A72 1.87932 0.00002 0.00908 -0.00150 0.00817 1.88749 A73 0.84124 0.00108 0.02406 0.01825 0.04405 0.88529 A74 1.57977 -0.00019 -0.00610 -0.00356 -0.00947 1.57030 A75 2.40230 -0.00051 -0.02761 -0.00080 -0.02856 2.37374 A76 1.43695 0.00224 0.00388 0.01548 0.01987 1.45682 A77 2.30247 0.00150 0.02525 0.01587 0.04370 2.34616 A78 1.59098 -0.00132 -0.05432 -0.01773 -0.07334 1.51764 A79 1.62908 0.00088 0.00941 0.01005 0.01745 1.64653 A80 2.03864 0.00069 0.04838 0.00643 0.05412 2.09276 A81 1.84621 -0.00048 -0.02777 -0.00364 -0.03006 1.81615 A82 2.03326 -0.00151 -0.00824 -0.01275 -0.02129 2.01198 A83 0.84076 -0.00023 0.01082 0.00850 0.01941 0.86017 A84 1.90182 -0.00069 -0.01502 -0.00354 -0.01940 1.88242 A85 2.14198 -0.00090 -0.00835 -0.01041 -0.01817 2.12381 A86 1.55549 -0.00117 -0.01689 -0.01594 -0.03385 1.52164 A87 1.60392 -0.00036 -0.02566 -0.00685 -0.03420 1.56972 A88 1.65099 -0.00023 -0.02471 -0.01142 -0.03500 1.61599 A89 2.36187 -0.00112 -0.01856 -0.01526 -0.03658 2.32529 A90 1.91421 -0.00020 0.03021 0.00728 0.03374 1.94794 A91 2.00259 0.00150 -0.00268 0.01146 0.00723 2.00983 A92 0.84096 -0.00023 0.01081 0.00850 0.01940 0.86036 A93 1.90205 -0.00069 -0.01502 -0.00354 -0.01940 1.88266 A94 2.14146 -0.00090 -0.00836 -0.01041 -0.01818 2.12327 A95 1.55545 -0.00116 -0.01686 -0.01593 -0.03381 1.52164 A96 1.60528 -0.00036 -0.02564 -0.00685 -0.03417 1.57112 A97 1.64925 -0.00023 -0.02472 -0.01143 -0.03501 1.61424 A98 2.36181 -0.00112 -0.01848 -0.01523 -0.03648 2.32533 A99 1.91423 -0.00020 0.03012 0.00726 0.03364 1.94787 A100 2.00262 0.00150 -0.00267 0.01146 0.00723 2.00986 A101 1.89644 0.00166 0.00613 -0.00221 0.00035 1.89679 D1 -0.68828 -0.00323 -0.04572 -0.05574 -0.09902 -0.78729 D2 3.11104 -0.00029 -0.01999 -0.00034 -0.01863 3.09241 D3 1.55194 0.00077 0.01634 0.00497 0.02524 1.57719 D4 1.04378 0.00022 -0.02416 -0.01442 -0.03790 1.00588 D5 2.50895 -0.00166 0.00197 -0.02697 -0.02455 2.48440 D6 0.02508 0.00127 0.02771 0.02843 0.05584 0.08092 D7 -1.53401 0.00234 0.06403 0.03373 0.09971 -1.43430 D8 -2.04217 0.00178 0.02353 0.01434 0.03656 -2.00561 D9 0.00077 -0.00001 -0.00028 -0.00012 -0.00039 0.00038 D10 -0.80121 0.00290 0.02999 0.03798 0.06847 -0.73274 D11 -3.08403 0.00152 0.04868 0.02886 0.07723 -3.00679 D12 0.80237 -0.00290 -0.03033 -0.03811 -0.06893 0.73344 D13 0.00040 0.00000 -0.00006 -0.00001 -0.00008 0.00032 D14 -2.28242 -0.00138 0.01863 -0.00913 0.00869 -2.27373 D15 3.08573 -0.00153 -0.04915 -0.02911 -0.07795 3.00778 D16 2.28375 0.00137 -0.01888 0.00898 -0.00909 2.27466 D17 0.00093 -0.00001 -0.00019 -0.00014 -0.00032 0.00061 D18 -1.59612 -0.00051 0.00662 -0.00305 0.00404 -1.59208 D19 -2.67102 -0.00015 0.00177 -0.00918 -0.00878 -2.67980 D20 -0.00071 0.00000 0.00015 0.00004 0.00019 -0.00052 D21 2.03762 0.00068 0.04855 0.00631 0.05527 2.09289 D22 -1.94840 0.00045 0.02987 0.00493 0.03541 -1.91299 D23 2.42222 -0.00110 -0.00746 -0.01164 -0.01836 2.40386 D24 1.34732 -0.00074 -0.01231 -0.01777 -0.03118 1.31614 D25 -2.26555 -0.00059 -0.01393 -0.00856 -0.02222 -2.28777 D26 -0.22723 0.00009 0.03447 -0.00229 0.03286 -0.19436 D27 2.06993 -0.00014 0.01579 -0.00366 0.01301 2.08294 D28 2.87253 0.00172 0.00897 0.02902 0.03902 2.91155 D29 -1.40091 0.00215 0.01398 0.03679 0.04847 -1.35244 D30 0.65340 0.00344 0.04779 0.05124 0.09711 0.75050 D31 -0.88874 -0.00181 -0.01241 -0.02458 -0.03556 -0.92430 D32 1.12101 -0.00138 -0.00740 -0.01681 -0.02611 1.09489 D33 -3.10788 -0.00008 0.02641 -0.00236 0.02252 -3.08535 D34 1.03129 -0.00042 -0.02670 -0.01800 -0.04507 0.98622 D35 3.04104 0.00001 -0.02168 -0.01023 -0.03562 3.00542 D36 -1.18784 0.00130 0.01212 0.00422 0.01302 -1.17483 D37 0.66486 -0.00035 -0.02225 -0.01826 -0.03842 0.62644 D38 2.67461 0.00008 -0.01723 -0.01049 -0.02897 2.64564 D39 -1.55427 0.00137 0.01657 0.00396 0.01966 -1.53461 D40 -2.37805 -0.00119 0.00824 -0.00310 0.00440 -2.37365 D41 2.59608 -0.00122 0.02418 -0.00171 0.02322 2.61929 D42 -1.27323 -0.00068 -0.01210 0.00028 -0.01109 -1.28431 D43 -0.33729 -0.00048 0.00204 0.00252 0.00497 -0.33232 D44 -1.64635 -0.00051 0.01798 0.00391 0.02380 -1.62255 D45 0.76753 0.00002 -0.01830 0.00590 -0.01051 0.75702 D46 1.63888 0.00015 0.00166 -0.00461 -0.00314 1.63574 D47 0.32982 0.00012 0.01760 -0.00323 0.01568 0.34550 D48 2.74370 0.00065 -0.01868 -0.00123 -0.01862 2.72508 D49 -3.08107 -0.00177 -0.03120 -0.01876 -0.05129 -3.13237 D50 1.89305 -0.00180 -0.01526 -0.01738 -0.03247 1.86058 D51 -1.97625 -0.00126 -0.05154 -0.01538 -0.06678 -2.04303 D52 0.68764 0.00323 0.04613 0.05588 0.09956 0.78720 D53 -2.50976 0.00167 -0.00166 0.02713 0.02502 -2.48474 D54 -3.11187 0.00029 0.02029 0.00042 0.01901 -3.09286 D55 -0.02608 -0.00127 -0.02750 -0.02832 -0.05553 -0.08161 D56 -1.55295 -0.00077 -0.01601 -0.00486 -0.02481 -1.57776 D57 1.53284 -0.00233 -0.06380 -0.03360 -0.09934 1.43349 D58 -1.04407 -0.00022 0.02462 0.01457 0.03853 -1.00555 D59 2.04172 -0.00178 -0.02316 -0.01417 -0.03601 2.00570 D60 -0.65480 -0.00344 -0.04780 -0.05126 -0.09713 -0.75192 D61 -2.87400 -0.00172 -0.00896 -0.02905 -0.03904 -2.91304 D62 1.39951 -0.00215 -0.01403 -0.03686 -0.04858 1.35093 D63 3.10663 0.00009 -0.02634 0.00240 -0.02241 3.08422 D64 0.88743 0.00181 0.01249 0.02461 0.03567 0.92310 D65 -1.12225 0.00138 0.00743 0.01680 0.02613 -1.09612 D66 1.18689 -0.00130 -0.01200 -0.00415 -0.01280 1.17409 D67 -1.03231 0.00042 0.02683 0.01806 0.04528 -0.98703 D68 -3.04199 -0.00001 0.02177 0.01025 0.03574 -3.00625 D69 1.55258 -0.00137 -0.01656 -0.00393 -0.01962 1.53296 D70 -0.66662 0.00035 0.02227 0.01828 0.03846 -0.62815 D71 -2.67629 -0.00008 0.01721 0.01047 0.02892 -2.64737 D72 2.37844 0.00119 -0.00835 0.00306 -0.00455 2.37389 D73 -2.59757 0.00122 -0.02431 0.00169 -0.02338 -2.62095 D74 1.27146 0.00068 0.01200 -0.00031 0.01095 1.28241 D75 0.33798 0.00048 -0.00204 -0.00252 -0.00497 0.33301 D76 1.64515 0.00052 -0.01800 -0.00389 -0.02379 1.62135 D77 -0.76901 -0.00002 0.01831 -0.00589 0.01054 -0.75847 D78 -1.63812 -0.00015 -0.00165 0.00461 0.00316 -1.63495 D79 -0.33095 -0.00012 -0.01760 0.00324 -0.01566 -0.34661 D80 -2.74510 -0.00066 0.01871 0.00124 0.01867 -2.72644 D81 3.08261 0.00177 0.03128 0.01877 0.05137 3.13398 D82 -1.89341 0.00180 0.01532 0.01739 0.03255 -1.86086 D83 1.97562 0.00126 0.05163 0.01539 0.06688 2.04250 D84 1.59560 0.00051 -0.00635 0.00310 -0.00372 1.59188 D85 2.67049 0.00015 -0.00149 0.00924 0.00913 2.67962 D86 -2.03893 -0.00068 -0.04836 -0.00626 -0.05502 -2.09395 D87 -0.00071 0.00000 0.00015 0.00004 0.00019 -0.00052 D88 1.94664 -0.00045 -0.02980 -0.00492 -0.03533 1.91131 D89 -2.42277 0.00110 0.00763 0.01171 0.01861 -2.40416 D90 -1.34788 0.00074 0.01249 0.01786 0.03146 -1.31642 D91 0.22589 -0.00009 -0.03438 0.00236 -0.03269 0.19319 D92 2.26411 0.00059 0.01414 0.00865 0.02252 2.28663 D93 -2.07173 0.00014 -0.01581 0.00370 -0.01300 -2.08473 D94 -0.74461 0.00136 0.02303 0.02716 0.04824 -0.69637 D95 -2.75977 0.00062 -0.02551 0.00712 -0.01992 -2.77969 D96 1.49628 -0.00020 -0.01242 -0.00298 -0.01608 1.48020 D97 -0.05107 -0.00018 -0.01531 -0.00541 -0.02105 -0.07213 D98 0.00111 0.00000 -0.00003 -0.00003 -0.00006 0.00105 D99 2.24134 -0.00261 -0.05505 -0.03473 -0.09004 2.15130 D100 -2.03724 -0.00169 -0.07362 -0.02541 -0.09841 -2.13565 D101 0.71240 -0.00205 -0.04684 -0.03272 -0.07920 0.63321 D102 -2.23908 0.00261 0.05500 0.03469 0.08995 -2.14913 D103 0.00115 0.00000 -0.00002 -0.00001 -0.00003 0.00112 D104 2.00576 0.00092 -0.01859 0.00931 -0.00840 1.99736 D105 -1.52778 0.00056 0.00818 0.00201 0.01081 -1.51697 D106 2.03950 0.00169 0.07357 0.02538 0.09834 2.13784 D107 -2.00345 -0.00092 0.01855 -0.00932 0.00835 -1.99509 D108 0.00116 0.00000 -0.00002 0.00000 -0.00002 0.00114 D109 2.75080 -0.00036 0.02676 -0.00730 0.01920 2.77000 D110 -0.71084 0.00205 0.04680 0.03268 0.07912 -0.63172 D111 1.52939 -0.00056 -0.00823 -0.00202 -0.01087 1.51853 D112 -2.74918 0.00036 -0.02679 0.00730 -0.01924 -2.76842 D113 0.00046 0.00000 -0.00002 0.00000 -0.00002 0.00043 D114 -2.80863 -0.00132 -0.00205 -0.00653 -0.00903 -2.81766 D115 -1.68490 0.00166 0.02194 0.01469 0.03743 -1.64747 D116 1.93399 -0.00010 -0.00378 0.00454 0.00037 1.93436 D117 -2.03175 0.00035 0.04668 0.00998 0.05362 -1.97812 D118 0.08647 0.00042 0.02353 0.00817 0.03004 0.11652 D119 -0.71123 -0.00185 -0.03126 -0.01640 -0.04665 -0.75788 D120 0.41250 0.00112 -0.00728 0.00483 -0.00019 0.41231 D121 -2.25180 -0.00064 -0.03299 -0.00533 -0.03725 -2.28905 D122 0.06565 -0.00019 0.01747 0.00011 0.01601 0.08166 D123 2.18387 -0.00012 -0.00568 -0.00170 -0.00758 2.17630 D124 1.53971 -0.00121 0.00181 -0.01105 -0.00930 1.53041 D125 2.66344 0.00177 0.02580 0.01018 0.03716 2.70060 D126 -0.00086 0.00000 0.00009 0.00002 0.00010 -0.00076 D127 2.31659 0.00046 0.05054 0.00546 0.05336 2.36995 D128 -1.84838 0.00053 0.02739 0.00366 0.02977 -1.81860 D129 0.46743 -0.00024 0.00579 -0.00593 -0.00074 0.46669 D130 0.09428 0.00039 0.02614 0.00856 0.03316 0.12744 D131 2.45606 -0.00077 0.00588 -0.00731 -0.00217 2.45389 D132 -1.81981 0.00069 -0.00207 0.00266 0.00083 -1.81898 D133 0.74612 -0.00137 -0.02308 -0.02719 -0.04831 0.69781 D134 -1.49486 0.00020 0.01248 0.00297 0.01614 -1.47873 D135 2.76116 -0.00062 0.02556 -0.00711 0.01997 2.78113 D136 0.05210 0.00018 0.01536 0.00542 0.02110 0.07320 D137 -1.54059 0.00121 -0.00169 0.01106 0.00942 -1.53117 D138 -2.66443 -0.00176 -0.02571 -0.01016 -0.03706 -2.70148 D139 -2.31862 -0.00046 -0.05051 -0.00546 -0.05332 -2.37194 D140 -0.00086 0.00000 0.00009 0.00002 0.00010 -0.00076 D141 1.84660 -0.00052 -0.02738 -0.00363 -0.02973 1.81687 D142 2.80772 0.00131 0.00212 0.00653 0.00908 2.81681 D143 1.68389 -0.00166 -0.02190 -0.01469 -0.03739 1.64650 D144 2.02969 -0.00035 -0.04670 -0.00999 -0.05365 1.97604 D145 -1.93573 0.00010 0.00390 -0.00451 -0.00023 -1.93596 D146 -0.08827 -0.00042 -0.02357 -0.00816 -0.03007 -0.11833 D147 0.70855 0.00185 0.03128 0.01643 0.04668 0.75522 D148 -0.41529 -0.00112 0.00726 -0.00479 0.00020 -0.41509 D149 -0.06948 0.00018 -0.01754 -0.00009 -0.01606 -0.08554 D150 2.24828 0.00064 0.03305 0.00539 0.03736 2.28564 D151 -2.18744 0.00012 0.00559 0.00174 0.00753 -2.17992 D152 -0.46831 0.00025 -0.00579 0.00593 0.00072 -0.46759 D153 -0.09619 -0.00039 -0.02617 -0.00854 -0.03317 -0.12935 D154 -2.45801 0.00077 -0.00590 0.00731 0.00216 -2.45585 D155 1.81791 -0.00069 0.00208 -0.00266 -0.00083 1.81708 D156 -0.47886 -0.00221 -0.02245 -0.01254 -0.03679 -0.51565 D157 0.00069 0.00000 -0.00004 -0.00001 -0.00005 0.00064 D158 0.48459 -0.00086 0.00424 0.00332 0.00664 0.49123 D159 0.00632 -0.00029 0.00653 -0.00235 0.00476 0.01107 D160 -2.06978 -0.00054 0.01042 0.00271 0.01177 -2.05801 D161 1.91882 0.00143 0.00730 0.01851 0.02557 1.94439 D162 0.00037 0.00000 -0.00005 -0.00003 -0.00009 0.00028 D163 0.47992 0.00221 0.02235 0.01250 0.03665 0.51657 D164 0.96382 0.00134 0.02663 0.01584 0.04335 1.00716 D165 0.48554 0.00191 0.02892 0.01017 0.04146 0.52701 D166 -1.59055 0.00167 0.03281 0.01523 0.04847 -1.54207 D167 2.39805 0.00363 0.02970 0.03103 0.06227 2.46032 D168 -0.96297 -0.00135 -0.02672 -0.01587 -0.04347 -1.00645 D169 -0.48342 0.00086 -0.00431 -0.00334 -0.00673 -0.49016 D170 0.00047 0.00000 -0.00003 -0.00001 -0.00004 0.00043 D171 -0.47780 0.00057 0.00226 -0.00567 -0.00192 -0.47973 D172 -2.55389 0.00032 0.00614 -0.00062 0.00509 -2.54880 D173 1.43470 0.00229 0.00303 0.01519 0.01889 1.45359 D174 -0.48394 -0.00191 -0.02902 -0.01019 -0.04159 -0.52553 D175 -0.00439 0.00029 -0.00661 0.00234 -0.00485 -0.00924 D176 0.47951 -0.00057 -0.00234 0.00567 0.00185 0.48135 D177 0.00123 0.00000 -0.00004 0.00000 -0.00004 0.00119 D178 -2.07486 -0.00025 0.00384 0.00506 0.00697 -2.06789 D179 1.91374 0.00172 0.00073 0.02086 0.02077 1.93451 D180 1.59142 -0.00167 -0.03285 -0.01525 -0.04853 1.54289 D181 2.07097 0.00054 -0.01044 -0.00272 -0.01179 2.05917 D182 2.55486 -0.00032 -0.00616 0.00062 -0.00510 2.54977 D183 2.07659 0.00025 -0.00387 -0.00505 -0.00698 2.06961 D184 0.00050 0.00000 0.00001 0.00001 0.00003 0.00053 D185 -2.29409 0.00197 -0.00310 0.01581 0.01383 -2.28026 D186 -2.39733 -0.00364 -0.02978 -0.03107 -0.06240 -2.45973 D187 -1.91778 -0.00143 -0.00737 -0.01853 -0.02566 -1.94344 D188 -1.43389 -0.00229 -0.00309 -0.01520 -0.01896 -1.45285 D189 -1.91216 -0.00172 -0.00080 -0.02087 -0.02085 -1.93301 D190 2.29493 -0.00197 0.00308 -0.01581 -0.01383 2.28110 D191 0.00035 0.00000 -0.00003 -0.00001 -0.00004 0.00031 D192 -0.25070 0.00080 0.02399 0.00793 0.03314 -0.21756 D193 1.35172 -0.00091 -0.03097 -0.01819 -0.04622 1.30550 D194 -1.90120 0.00146 0.05529 0.02566 0.08367 -1.81753 D195 0.03829 0.00021 0.01067 0.00411 0.01461 0.05291 D196 1.64072 -0.00150 -0.04430 -0.02201 -0.06476 1.57596 D197 -1.61220 0.00088 0.04196 0.02184 0.06514 -1.54706 D198 -0.78245 -0.00115 -0.01264 -0.01547 -0.03070 -0.81315 D199 0.81997 -0.00286 -0.06760 -0.04159 -0.11007 0.70991 D200 -2.43295 -0.00049 0.01866 0.00226 0.01983 -2.41312 D201 -2.40476 0.00001 0.04437 0.00044 0.04415 -2.36061 D202 -0.80233 -0.00170 -0.01060 -0.02568 -0.03522 -0.83755 D203 2.22793 0.00068 0.07566 0.01817 0.09468 2.32261 D204 1.58096 0.00073 0.00944 0.00534 0.01411 1.59507 D205 -3.09980 -0.00098 -0.04552 -0.02078 -0.06526 3.11813 D206 -0.06953 0.00139 0.04074 0.02307 0.06463 -0.00490 D207 0.25248 -0.00080 -0.02379 -0.00788 -0.03288 0.21960 D208 -1.35185 0.00091 0.03115 0.01825 0.04648 -1.30537 D209 1.90111 -0.00146 -0.05510 -0.02562 -0.08342 1.81770 D210 -0.03753 -0.00021 -0.01064 -0.00410 -0.01459 -0.05212 D211 -1.64187 0.00150 0.04429 0.02203 0.06477 -1.57710 D212 1.61110 -0.00088 -0.04196 -0.02184 -0.06513 1.54597 D213 0.78338 0.00115 0.01267 0.01547 0.03072 0.81409 D214 -0.82096 0.00286 0.06760 0.04160 0.11008 -0.71088 D215 2.43201 0.00049 -0.01864 -0.00227 -0.01982 2.41219 D216 -1.57969 -0.00073 -0.00940 -0.00532 -0.01405 -1.59374 D217 3.09916 0.00098 0.04554 0.02080 0.06531 -3.11871 D218 0.06894 -0.00139 -0.04071 -0.02306 -0.06459 0.00435 D219 2.40587 -0.00001 -0.04431 -0.00042 -0.04408 2.36179 D220 0.80154 0.00170 0.01063 0.02570 0.03528 0.83682 D221 -2.22869 -0.00068 -0.07562 -0.01816 -0.09462 -2.32330 D222 -0.73640 -0.00079 -0.04418 -0.01029 -0.05302 -0.78943 D223 -1.46870 -0.00082 -0.04198 -0.01782 -0.05930 -1.52799 D224 0.11453 -0.00216 -0.06555 -0.03828 -0.10672 0.00781 D225 -3.11317 -0.00049 -0.00149 -0.00621 -0.00567 -3.11884 D226 0.73691 0.00079 0.04415 0.01028 0.05299 0.78989 D227 1.46826 0.00082 0.04195 0.01782 0.05926 1.52752 D228 -0.11430 0.00216 0.06556 0.03828 0.10671 -0.00759 D229 3.11344 0.00048 0.00149 0.00619 0.00565 3.11909 Item Value Threshold Converged? Maximum Force 0.014042 0.000450 NO RMS Force 0.002455 0.000300 NO Maximum Displacement 0.206910 0.001800 NO RMS Displacement 0.038146 0.001200 NO Predicted change in Energy=-3.330483D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.270651 0.685396 -0.683756 2 6 0 -1.211010 1.346881 0.069249 3 6 0 -1.212000 -1.346580 0.067531 4 6 0 -2.270984 -0.683256 -0.684815 5 6 0 -0.954084 0.767660 1.449786 6 1 0 0.010451 1.164422 1.852024 7 1 0 -1.739092 1.107975 2.182025 8 6 0 -0.955466 -0.769363 1.449008 9 1 0 0.007882 -1.168340 1.851920 10 1 0 -1.741920 -1.109009 2.180009 11 1 0 -1.157483 -2.442099 0.048148 12 1 0 -1.155653 2.442390 0.051229 13 6 0 0.210649 -0.768900 -0.971962 14 1 0 0.075017 -1.314225 -1.910878 15 6 0 0.210922 0.769401 -0.971565 16 1 0 0.074989 1.315224 -1.910138 17 6 0 1.457708 -1.139151 -0.179022 18 6 0 1.458284 1.139019 -0.178869 19 8 0 1.951165 -2.210447 0.159468 20 8 0 1.952406 2.210043 0.159512 21 8 0 2.150987 -0.000269 0.254423 22 1 0 -2.954074 -1.283511 -1.324541 23 1 0 -2.953777 1.287091 -1.322077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458567 0.000000 3 C 2.411244 2.693462 0.000000 4 C 1.368652 2.411144 1.458585 0.000000 5 C 2.508409 1.519009 2.539126 2.897568 0.000000 6 H 3.444281 2.168766 3.314202 3.880002 1.117830 7 H 2.945136 2.190837 3.282340 3.422015 1.126156 8 C 2.897364 2.539198 1.519036 2.508227 1.537024 9 H 3.880425 3.315108 2.168853 3.444351 2.198905 10 H 3.420613 3.281549 2.190849 2.944213 2.162359 11 H 3.399419 3.789417 1.097046 2.206954 3.508349 12 H 2.206911 1.097055 3.789425 3.399322 2.191190 13 C 2.890481 2.753500 1.854236 2.499658 3.095558 14 H 3.317600 3.557563 2.360416 2.721227 4.085016 15 C 2.499619 1.854365 2.753508 2.890034 2.687039 16 H 2.720794 2.360671 3.557066 3.316463 3.556389 17 C 4.181433 3.655687 2.689081 3.790357 3.479322 18 C 3.790202 2.688847 3.656410 4.181400 2.934270 19 O 5.188512 4.760470 3.280295 4.568552 4.355974 20 O 4.568354 3.280305 4.761460 5.188554 3.491842 21 O 4.571782 3.626586 3.627281 4.571921 3.414684 22 H 2.180428 3.449621 2.230843 1.111831 3.988001 23 H 1.111824 2.230829 3.449785 2.180499 3.457138 6 7 8 9 10 6 H 0.000000 7 H 1.781288 0.000000 8 C 2.198850 2.162356 0.000000 9 H 2.332763 2.888338 1.117837 0.000000 10 H 2.889094 2.216987 1.126157 1.781283 0.000000 11 H 4.198218 4.182670 2.191179 2.496824 2.581381 12 H 2.497171 2.580960 3.508450 4.199246 4.181848 13 C 3.428222 4.155933 2.687177 2.859191 3.723321 14 H 4.506361 5.090177 3.556347 3.766223 4.480930 15 C 2.858127 3.723213 3.096358 3.430471 4.156253 16 H 3.765737 4.481030 4.085487 4.508400 5.089928 17 C 3.395019 4.565484 2.934389 2.495511 3.975369 18 C 2.494272 3.974669 3.481106 3.398775 4.567191 19 O 4.245098 5.359166 3.491152 2.779700 4.351394 20 O 2.780128 4.351122 4.358370 4.249575 5.361582 21 O 2.913885 4.480688 3.415932 2.917067 4.482399 22 H 4.987118 4.414906 3.457073 4.344692 3.712363 23 H 4.344722 3.712986 3.987626 4.987465 4.412992 11 12 13 14 15 11 H 0.000000 12 H 4.884491 0.000000 13 C 2.389980 3.636768 0.000000 14 H 2.574673 4.413227 1.094230 0.000000 15 C 3.636768 2.390090 1.538301 2.289602 0.000000 16 H 4.412635 2.575256 2.289574 2.629449 1.094221 17 C 2.930615 4.439607 1.523481 2.223017 2.413539 18 C 4.440516 2.929912 2.413657 3.306310 1.523448 19 O 3.119255 5.595796 2.527368 2.934190 3.631415 20 O 5.596985 3.118612 3.631536 4.497952 2.527361 21 O 4.117166 4.116034 2.420687 3.274852 2.420597 22 H 2.540539 4.359978 3.225617 3.085471 3.788963 23 H 4.360166 2.540460 3.789890 4.035731 3.225861 16 17 18 19 20 16 H 0.000000 17 C 3.306453 0.000000 18 C 2.223026 2.278170 0.000000 19 O 4.498184 1.227090 3.402400 0.000000 20 O 2.934084 3.402416 1.227091 4.420491 0.000000 21 O 3.274999 1.401985 1.401983 2.221223 2.221244 22 H 4.033803 4.560359 5.162375 5.207962 6.203296 23 H 3.085454 5.162792 4.560167 6.203725 5.207454 21 22 23 21 O 0.000000 22 H 5.495588 0.000000 23 H 5.495567 2.570604 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 2.328013 -0.685745 -0.647653 2 6 0 1.248392 -1.347042 0.076586 3 6 0 1.249811 1.346419 0.074765 4 6 0 2.328569 0.682906 -0.648769 5 6 0 0.954478 -0.767713 1.449678 6 1 0 -0.020591 -1.164318 1.825826 7 1 0 1.719442 -1.108101 2.202800 8 6 0 0.956100 0.769310 1.448864 9 1 0 -0.017688 1.168443 1.825677 10 1 0 1.722639 1.108883 2.200754 11 1 0 1.195991 2.441944 0.053868 12 1 0 1.193384 -2.442545 0.057136 13 6 0 -0.144422 0.768884 -1.002620 14 1 0 0.016512 1.314141 -1.937571 15 6 0 -0.144925 -0.769416 -1.002156 16 1 0 0.016147 -1.315308 -1.936703 17 6 0 -1.412322 1.139352 -0.243555 18 6 0 -1.413225 -1.138817 -0.243307 19 8 0 -1.914560 2.210735 0.081477 20 8 0 -1.916430 -2.209755 0.081702 21 8 0 -2.117179 0.000591 0.171126 22 1 0 3.028718 1.283032 -1.269904 23 1 0 3.027989 -1.287570 -1.267324 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2364042 0.8903473 0.6755538 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.1712193002 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.925288008539E-01 A.U. after 14 cycles Convg = 0.3623D-08 -V/T = 0.9980 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 -0.012274979 -0.019920422 -0.007824279 2 6 0.051031196 -0.031990998 -0.021426617 3 6 0.051066476 0.032012119 -0.021360228 4 6 -0.012273701 0.019921933 -0.007835603 5 6 -0.005512335 -0.008419221 -0.005295722 6 1 0.003876952 -0.000626652 -0.001450246 7 1 -0.000873626 0.002237043 -0.005455325 8 6 -0.005478636 0.008431367 -0.005314288 9 1 0.003877372 0.000630585 -0.001459953 10 1 -0.000872249 -0.002231679 -0.005462352 11 1 -0.000751340 -0.005423031 -0.002881858 12 1 -0.000745050 0.005421667 -0.002869189 13 6 -0.022984463 0.007602948 0.055305087 14 1 0.001032577 0.001695830 -0.004437559 15 6 -0.022967568 -0.007617458 0.055298394 16 1 0.001023725 -0.001686394 -0.004434001 17 6 -0.006892537 -0.007074279 -0.007589040 18 6 -0.006876306 0.007060977 -0.007602427 19 8 -0.006358945 0.011215348 -0.004655608 20 8 -0.006371015 -0.011217041 -0.004651060 21 8 -0.009510977 0.000000671 -0.005177735 22 1 0.004409686 0.005088135 0.008306217 23 1 0.004425743 -0.005111448 0.008273391 ------------------------------------------------------------------- Cartesian Forces: Max 0.055305087 RMS 0.016241672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.029776538 RMS 0.003643283 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -4.01D-02 DEPred=-3.33D-02 R= 1.20D+00 SS= 1.41D+00 RLast= 1.30D+00 DXNew= 2.4000D+00 3.9096D+00 Trust test= 1.20D+00 RLast= 1.30D+00 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00161 0.00877 0.01014 0.01297 0.01610 Eigenvalues --- 0.01733 0.01972 0.01989 0.02501 0.02584 Eigenvalues --- 0.02736 0.02825 0.03015 0.03341 0.03530 Eigenvalues --- 0.03881 0.03999 0.04193 0.04243 0.04252 Eigenvalues --- 0.04783 0.04790 0.05269 0.05561 0.05592 Eigenvalues --- 0.05747 0.05981 0.06239 0.06314 0.06606 Eigenvalues --- 0.06970 0.07568 0.08059 0.08199 0.10126 Eigenvalues --- 0.10696 0.11622 0.13231 0.13818 0.14416 Eigenvalues --- 0.16280 0.17455 0.17982 0.21670 0.22219 Eigenvalues --- 0.22252 0.23303 0.23922 0.25400 0.25998 Eigenvalues --- 0.27818 0.27844 0.29524 0.31572 0.32038 Eigenvalues --- 0.35311 0.36809 0.37230 0.42395 0.51900 Eigenvalues --- 0.79899 0.95422 1.22807 RFO step: Lambda=-2.30847345D-02 EMin= 1.61354884D-03 Quartic linear search produced a step of 1.19832. Iteration 1 RMS(Cart)= 0.03129306 RMS(Int)= 0.04028899 Iteration 2 RMS(Cart)= 0.02005915 RMS(Int)= 0.00692775 Iteration 3 RMS(Cart)= 0.00342712 RMS(Int)= 0.00419515 Iteration 4 RMS(Cart)= 0.00001663 RMS(Int)= 0.00419510 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00419510 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75629 0.00221 0.08312 0.01812 0.09700 2.85329 R2 2.58638 -0.02978 -0.00621 -0.00842 -0.00359 2.58279 R3 4.72360 -0.00258 -0.23251 -0.02606 -0.24984 4.47376 R4 2.10104 -0.01024 0.00701 -0.01789 -0.01088 2.09016 R5 2.87051 -0.00576 0.01473 -0.00919 0.00929 2.87980 R6 2.07313 0.00696 -0.00846 0.02321 0.00082 2.07395 R7 3.50424 -0.01343 -0.43758 -0.12449 -0.56398 2.94027 R8 4.46102 -0.00605 -0.48120 -0.06845 -0.54274 3.91828 R9 5.08118 -0.01392 -0.26696 -0.08134 -0.34970 4.73149 R10 2.75633 0.00221 0.08317 0.01812 0.09706 2.85339 R11 2.87056 -0.00577 0.01477 -0.00920 0.00934 2.87990 R12 2.07312 0.00696 -0.00848 0.02323 0.00079 2.07391 R13 3.50400 -0.01343 -0.43773 -0.12450 -0.56414 2.93986 R14 4.46054 -0.00605 -0.48141 -0.06844 -0.54293 3.91761 R15 5.08163 -0.01393 -0.26695 -0.08140 -0.34977 4.73185 R16 4.72367 -0.00258 -0.23229 -0.02608 -0.24967 4.47400 R17 2.10106 -0.01024 0.00705 -0.01789 -0.01084 2.09022 R18 2.11239 0.00094 0.00327 0.00671 0.01009 2.12248 R19 2.12813 -0.00226 -0.02617 -0.00545 -0.03162 2.09651 R20 2.90455 -0.01467 0.02434 -0.01351 0.01150 2.91605 R21 5.07777 -0.01121 -0.20943 -0.08376 -0.29873 4.77904 R22 4.71349 -0.00226 -0.16685 -0.01895 -0.18333 4.53016 R23 2.11241 0.00093 0.00328 0.00670 0.01010 2.12250 R24 2.12813 -0.00226 -0.02620 -0.00545 -0.03165 2.09648 R25 5.07803 -0.01121 -0.20948 -0.08381 -0.29882 4.77921 R26 4.71583 -0.00227 -0.16681 -0.01903 -0.18335 4.53248 R27 4.51641 -0.00619 -0.42427 -0.06724 -0.48437 4.03204 R28 4.51662 -0.00619 -0.42415 -0.06725 -0.48428 4.03234 R29 2.06779 0.00519 -0.01305 0.02405 -0.00349 2.06430 R30 2.90697 -0.01976 0.14338 -0.00336 0.12534 3.03230 R31 2.87896 -0.01033 0.03875 -0.01653 0.01987 2.89883 R32 2.06778 0.00519 -0.01301 0.02404 -0.00344 2.06434 R33 2.87890 -0.01033 0.03863 -0.01654 0.01974 2.89864 R34 2.31886 -0.01363 0.01844 -0.00657 0.01186 2.33073 R35 2.64937 -0.00938 -0.02293 -0.00325 -0.02377 2.62560 R36 2.31887 -0.01364 0.01843 -0.00658 0.01185 2.33071 R37 2.64936 -0.00938 -0.02286 -0.00323 -0.02368 2.62569 A1 2.04215 -0.00045 -0.02659 -0.01444 -0.04488 1.99727 A2 2.09132 0.00223 -0.00303 0.00848 0.00313 2.09446 A3 1.60456 0.00108 0.01692 0.00073 0.01643 1.62099 A4 2.14193 -0.00194 0.02196 0.00558 0.02704 2.16896 A5 2.12432 0.00221 -0.02879 0.02335 -0.00417 2.12016 A6 2.00330 -0.00145 -0.04152 -0.01381 -0.06737 1.93594 A7 2.07266 -0.00180 -0.01082 -0.02494 -0.04070 2.03196 A8 1.52759 0.00207 0.03138 0.01679 0.04231 1.56990 A9 2.26336 0.00257 0.06904 0.03587 0.10844 2.37180 A10 1.96836 -0.00129 -0.01171 -0.00694 -0.02194 1.94642 A11 2.29801 0.00403 0.12420 0.02696 0.16271 2.46072 A12 1.45703 0.00320 0.04615 0.01537 0.06262 1.51965 A13 1.54292 -0.00021 -0.06183 0.01306 -0.05292 1.49000 A14 1.59639 0.00055 -0.02267 0.01262 -0.00883 1.58756 A15 0.90306 0.00034 0.06449 0.01361 0.08666 0.98972 A16 2.00303 -0.00145 -0.04166 -0.01378 -0.06749 1.93554 A17 2.07271 -0.00181 -0.01083 -0.02498 -0.04077 2.03194 A18 1.52809 0.00208 0.03161 0.01676 0.04250 1.57060 A19 2.26326 0.00258 0.06916 0.03590 0.10857 2.37183 A20 1.96832 -0.00129 -0.01174 -0.00695 -0.02197 1.94635 A21 2.29825 0.00403 0.12424 0.02696 0.16275 2.46100 A22 1.45696 0.00320 0.04615 0.01538 0.06262 1.51958 A23 1.54258 -0.00020 -0.06188 0.01307 -0.05297 1.48961 A24 1.59687 0.00055 -0.02260 0.01260 -0.00876 1.58811 A25 0.90304 0.00034 0.06451 0.01361 0.08669 0.98972 A26 2.04227 -0.00046 -0.02645 -0.01452 -0.04489 1.99738 A27 1.60491 0.00108 0.01672 0.00072 0.01621 1.62112 A28 2.14180 -0.00193 0.02187 0.00563 0.02698 2.16878 A29 2.09131 0.00223 -0.00311 0.00851 0.00317 2.09448 A30 2.12393 0.00221 -0.02839 0.02335 -0.00379 2.12015 A31 1.91520 -0.00040 -0.07119 -0.00338 -0.07770 1.83751 A32 1.93671 -0.00059 0.10348 -0.00770 0.09722 2.03394 A33 1.96135 -0.00206 -0.01745 -0.00803 -0.03066 1.93069 A34 1.83407 0.00061 -0.00866 0.00879 0.00193 1.83600 A35 1.93467 0.00082 0.00053 -0.00073 -0.00043 1.93424 A36 1.52070 0.00040 -0.01616 0.00803 -0.00914 1.51156 A37 1.87748 0.00185 -0.00003 0.01236 0.01091 1.88839 A38 2.66366 -0.00262 0.01035 -0.02781 -0.01704 2.64662 A39 1.57138 -0.00050 0.01134 0.00099 0.01192 1.58330 A40 1.77650 -0.00249 0.02862 -0.01110 0.01765 1.79415 A41 1.96124 -0.00206 -0.01766 -0.00801 -0.03083 1.93041 A42 1.91528 -0.00040 -0.07107 -0.00338 -0.07760 1.83768 A43 1.93670 -0.00059 0.10356 -0.00771 0.09729 2.03399 A44 1.93474 0.00082 0.00059 -0.00073 -0.00037 1.93437 A45 1.87748 0.00184 -0.00005 0.01232 0.01087 1.88835 A46 1.57069 -0.00050 0.01134 0.00102 0.01193 1.58262 A47 1.83405 0.00061 -0.00866 0.00882 0.00194 1.83600 A48 1.52159 0.00040 -0.01617 0.00801 -0.00915 1.51244 A49 2.66358 -0.00262 0.01041 -0.02782 -0.01701 2.64657 A50 1.77539 -0.00249 0.02858 -0.01108 0.01764 1.79303 A51 1.88761 -0.00028 0.00985 0.00268 0.01437 1.90198 A52 1.00710 0.00044 0.05195 0.00997 0.06218 1.06927 A53 0.93557 0.00226 0.07864 0.01108 0.09473 1.03030 A54 1.56338 0.00066 -0.04140 0.00298 -0.03553 1.52785 A55 1.53667 -0.00108 -0.01679 -0.00071 -0.01627 1.52040 A56 2.43595 0.00346 0.08480 0.02565 0.11215 2.54810 A57 0.88527 0.00151 0.05280 0.01552 0.07414 0.95941 A58 2.37342 0.00141 -0.03429 0.02480 -0.00828 2.36514 A59 1.57081 0.00050 -0.01133 -0.00100 -0.01191 1.55890 A60 1.45681 0.00302 0.02381 0.01727 0.04337 1.50018 A61 1.51716 0.00030 -0.08797 0.01255 -0.07817 1.43899 A62 2.34631 0.00196 0.05244 0.01312 0.07343 2.41973 A63 1.64715 0.00095 0.02100 0.01062 0.02524 1.67239 A64 2.09279 -0.00221 0.06500 -0.02379 0.03737 2.13016 A65 2.01191 -0.00230 -0.02551 -0.00996 -0.03552 1.97639 A66 1.81600 0.00125 -0.03623 0.00204 -0.03155 1.78445 A67 1.00722 0.00044 0.05200 0.00996 0.06223 1.06945 A68 0.93554 0.00226 0.07865 0.01109 0.09476 1.03030 A69 1.53704 -0.00108 -0.01684 -0.00073 -0.01637 1.52067 A70 1.56299 0.00066 -0.04152 0.00301 -0.03562 1.52737 A71 2.43581 0.00346 0.08485 0.02565 0.11223 2.54804 A72 1.88749 -0.00028 0.00979 0.00267 0.01429 1.90178 A73 0.88529 0.00151 0.05279 0.01552 0.07413 0.95943 A74 1.57030 0.00050 -0.01135 -0.00100 -0.01194 1.55837 A75 2.37374 0.00141 -0.03423 0.02477 -0.00824 2.36550 A76 1.45682 0.00303 0.02381 0.01727 0.04338 1.50019 A77 2.34616 0.00196 0.05236 0.01312 0.07334 2.41950 A78 1.51764 0.00030 -0.08788 0.01254 -0.07809 1.43955 A79 1.64653 0.00095 0.02091 0.01065 0.02520 1.67173 A80 2.09276 -0.00221 0.06485 -0.02377 0.03726 2.13002 A81 1.81615 0.00125 -0.03602 0.00200 -0.03140 1.78475 A82 2.01198 -0.00230 -0.02551 -0.00993 -0.03550 1.97648 A83 0.86017 0.00061 0.02326 0.00872 0.03244 0.89261 A84 1.88242 0.00112 -0.02325 0.01058 -0.01319 1.86923 A85 2.12381 -0.00029 -0.02178 0.00185 -0.01961 2.10420 A86 1.52164 -0.00089 -0.04056 -0.01385 -0.05700 1.46465 A87 1.56972 0.00052 -0.04098 0.01494 -0.02945 1.54027 A88 1.61599 0.00027 -0.04194 0.00441 -0.03559 1.58041 A89 2.32529 0.00012 -0.04383 -0.00634 -0.05522 2.27007 A90 1.94794 -0.00042 0.04043 -0.00368 0.02823 1.97618 A91 2.00983 0.00030 0.00867 0.01013 0.01641 2.02624 A92 0.86036 0.00061 0.02324 0.00872 0.03242 0.89278 A93 1.88266 0.00112 -0.02324 0.01058 -0.01317 1.86949 A94 2.12327 -0.00029 -0.02179 0.00185 -0.01962 2.10366 A95 1.52164 -0.00088 -0.04052 -0.01384 -0.05695 1.46469 A96 1.57112 0.00052 -0.04094 0.01493 -0.02942 1.54169 A97 1.61424 0.00027 -0.04195 0.00441 -0.03560 1.57865 A98 2.32533 0.00012 -0.04371 -0.00634 -0.05511 2.27022 A99 1.94787 -0.00041 0.04031 -0.00366 0.02815 1.97602 A100 2.00986 0.00030 0.00867 0.01011 0.01639 2.02624 A101 1.89679 -0.00165 0.00042 0.00335 -0.00273 1.89406 D1 -0.78729 -0.00557 -0.11865 -0.04605 -0.15524 -0.94254 D2 3.09241 0.00089 -0.02232 0.01633 -0.00220 3.09021 D3 1.57719 -0.00015 0.03025 -0.00971 0.03292 1.61011 D4 1.00588 -0.00060 -0.04542 -0.01312 -0.05637 0.94951 D5 2.48440 -0.00404 -0.02942 -0.04324 -0.06862 2.41578 D6 0.08092 0.00243 0.06692 0.01914 0.08442 0.16534 D7 -1.43430 0.00138 0.11949 -0.00689 0.11954 -1.31476 D8 -2.00561 0.00094 0.04382 -0.01031 0.03025 -1.97535 D9 0.00038 0.00000 -0.00047 0.00006 -0.00037 0.00001 D10 -0.73274 0.00397 0.08204 0.03766 0.11949 -0.61325 D11 -3.00679 0.00124 0.09255 0.00273 0.09274 -2.91405 D12 0.73344 -0.00397 -0.08260 -0.03757 -0.11995 0.61349 D13 0.00032 0.00000 -0.00010 0.00003 -0.00009 0.00023 D14 -2.27373 -0.00273 0.01041 -0.03489 -0.02684 -2.30057 D15 3.00778 -0.00125 -0.09340 -0.00267 -0.09348 2.91430 D16 2.27466 0.00273 -0.01089 0.03493 0.02638 2.30104 D17 0.00061 -0.00001 -0.00039 0.00001 -0.00037 0.00024 D18 -1.59208 -0.00126 0.00485 0.00115 0.00764 -1.58444 D19 -2.67980 -0.00224 -0.01052 -0.01017 -0.02600 -2.70579 D20 -0.00052 0.00000 0.00022 -0.00004 0.00018 -0.00034 D21 2.09289 -0.00221 0.06623 -0.02394 0.04075 2.13363 D22 -1.91299 -0.00197 0.04244 -0.01210 0.03115 -1.88184 D23 2.40386 -0.00092 -0.02200 -0.02040 -0.03999 2.36387 D24 1.31614 -0.00190 -0.03737 -0.03172 -0.07362 1.24252 D25 -2.28777 0.00034 -0.02662 -0.02159 -0.04744 -2.33521 D26 -0.19436 -0.00187 0.03938 -0.04549 -0.00688 -0.20124 D27 2.08294 -0.00163 0.01559 -0.03365 -0.01648 2.06647 D28 2.91155 0.00391 0.04676 0.03750 0.08421 2.99576 D29 -1.35244 0.00407 0.05808 0.04171 0.09156 -1.26088 D30 0.75050 0.00461 0.11636 0.04661 0.15483 0.90533 D31 -0.92430 -0.00237 -0.04262 -0.02855 -0.06771 -0.99201 D32 1.09489 -0.00222 -0.03129 -0.02434 -0.06035 1.03454 D33 -3.08535 -0.00168 0.02699 -0.01944 0.00291 -3.08244 D34 0.98622 -0.00103 -0.05401 0.00445 -0.05097 0.93525 D35 3.00542 -0.00087 -0.04268 0.00866 -0.04362 2.96180 D36 -1.17483 -0.00033 0.01560 0.01356 0.01965 -1.15518 D37 0.62644 -0.00026 -0.04604 -0.00744 -0.04980 0.57664 D38 2.64564 -0.00010 -0.03472 -0.00323 -0.04245 2.60319 D39 -1.53461 0.00043 0.02356 0.00167 0.02082 -1.51379 D40 -2.37365 -0.00167 0.00527 -0.00232 0.00192 -2.37174 D41 2.61929 -0.00167 0.02782 -0.01848 0.01253 2.63182 D42 -1.28431 -0.00014 -0.01328 0.01296 0.00168 -1.28263 D43 -0.33232 -0.00006 0.00596 0.00323 0.01040 -0.32192 D44 -1.62255 -0.00006 0.02852 -0.01293 0.02100 -1.60155 D45 0.75702 0.00147 -0.01259 0.01852 0.01016 0.76718 D46 1.63574 -0.00148 -0.00377 -0.00549 -0.01159 1.62415 D47 0.34550 -0.00148 0.01879 -0.02165 -0.00098 0.34452 D48 2.72508 0.00005 -0.02232 0.00979 -0.01183 2.71325 D49 -3.13237 -0.00216 -0.06147 0.00212 -0.06366 3.08715 D50 1.86058 -0.00216 -0.03891 -0.01404 -0.05306 1.80753 D51 -2.04303 -0.00063 -0.08002 0.01740 -0.06390 -2.10693 D52 0.78720 0.00557 0.11930 0.04595 0.15576 0.94296 D53 -2.48474 0.00404 0.02998 0.04319 0.06912 -2.41562 D54 -3.09286 -0.00089 0.02278 -0.01642 0.00257 -3.09029 D55 -0.08161 -0.00242 -0.06654 -0.01917 -0.08407 -0.16568 D56 -1.57776 0.00015 -0.02973 0.00961 -0.03251 -1.61027 D57 1.43349 -0.00138 -0.11905 0.00685 -0.11915 1.31434 D58 -1.00555 0.00060 0.04617 0.01300 0.05702 -0.94853 D59 2.00570 -0.00094 -0.04315 0.01025 -0.02962 1.97608 D60 -0.75192 -0.00461 -0.11639 -0.04661 -0.15482 -0.90675 D61 -2.91304 -0.00392 -0.04679 -0.03751 -0.08424 -2.99728 D62 1.35093 -0.00408 -0.05822 -0.04175 -0.09172 1.25921 D63 3.08422 0.00168 -0.02686 0.01945 -0.00276 3.08145 D64 0.92310 0.00237 0.04275 0.02855 0.06782 0.99092 D65 -1.09612 0.00221 0.03132 0.02431 0.06034 -1.03578 D66 1.17409 0.00034 -0.01534 -0.01355 -0.01932 1.15477 D67 -0.98703 0.00103 0.05426 -0.00445 0.05127 -0.93576 D68 -3.00625 0.00087 0.04283 -0.00869 0.04378 -2.96247 D69 1.53296 -0.00043 -0.02351 -0.00165 -0.02073 1.51223 D70 -0.62815 0.00026 0.04609 0.00745 0.04985 -0.57830 D71 -2.64737 0.00010 0.03466 0.00321 0.04237 -2.60500 D72 2.37389 0.00167 -0.00545 0.00235 -0.00210 2.37179 D73 -2.62095 0.00167 -0.02801 0.01854 -0.01268 -2.63362 D74 1.28241 0.00014 0.01313 -0.01294 -0.00183 1.28058 D75 0.33301 0.00006 -0.00595 -0.00323 -0.01037 0.32264 D76 1.62135 0.00006 -0.02851 0.01297 -0.02095 1.60041 D77 -0.75847 -0.00147 0.01263 -0.01852 -0.01010 -0.76858 D78 -1.63495 0.00148 0.00379 0.00549 0.01162 -1.62333 D79 -0.34661 0.00148 -0.01877 0.02169 0.00105 -0.34556 D80 -2.72644 -0.00005 0.02237 -0.00979 0.01189 -2.71454 D81 3.13398 0.00215 0.06156 -0.00216 0.06370 -3.08551 D82 -1.86086 0.00216 0.03900 0.01403 0.05312 -1.80774 D83 2.04250 0.00062 0.08014 -0.01745 0.06397 2.10646 D84 1.59188 0.00125 -0.00446 -0.00126 -0.00735 1.58453 D85 2.67962 0.00224 0.01094 0.01006 0.02632 2.70593 D86 -2.09395 0.00221 -0.06594 0.02388 -0.04048 -2.13443 D87 -0.00052 0.00000 0.00022 -0.00004 0.00018 -0.00034 D88 1.91131 0.00197 -0.04234 0.01207 -0.03107 1.88024 D89 -2.40416 0.00092 0.02230 0.02034 0.04024 -2.36392 D90 -1.31642 0.00190 0.03770 0.03166 0.07391 -1.24251 D91 0.19319 0.00188 -0.03918 0.04548 0.00711 0.20031 D92 2.28663 -0.00033 0.02698 0.02156 0.04777 2.33440 D93 -2.08473 0.00164 -0.01558 0.03367 0.01652 -2.06821 D94 -0.69637 0.00232 0.05781 0.01908 0.07373 -0.62264 D95 -2.77969 0.00288 -0.02386 0.02494 -0.00105 -2.78074 D96 1.48020 -0.00003 -0.01927 0.00590 -0.01477 1.46543 D97 -0.07213 0.00040 -0.02523 0.00174 -0.02408 -0.09620 D98 0.00105 0.00000 -0.00007 -0.00001 -0.00007 0.00097 D99 2.15130 -0.00141 -0.10790 -0.01075 -0.11891 2.03239 D100 -2.13565 0.00078 -0.11793 0.00628 -0.11062 -2.24628 D101 0.63321 -0.00163 -0.09490 -0.01973 -0.11367 0.51954 D102 -2.14913 0.00140 0.10779 0.01075 0.11881 -2.03032 D103 0.00112 0.00000 -0.00004 0.00001 -0.00003 0.00110 D104 1.99736 0.00219 -0.01007 0.01704 0.00826 2.00561 D105 -1.51697 -0.00022 0.01296 -0.00897 0.00522 -1.51176 D106 2.13784 -0.00079 0.11784 -0.00627 0.11055 2.24839 D107 -1.99509 -0.00219 0.01001 -0.01701 -0.00828 -2.00338 D108 0.00114 0.00000 -0.00002 0.00002 0.00000 0.00114 D109 2.77000 -0.00241 0.02300 -0.02599 -0.00304 2.76696 D110 -0.63172 0.00163 0.09481 0.01973 0.11357 -0.51815 D111 1.51853 0.00022 -0.01302 0.00899 -0.00526 1.51327 D112 -2.76842 0.00241 -0.02305 0.02602 0.00302 -2.76540 D113 0.00043 0.00000 -0.00003 0.00001 -0.00002 0.00042 D114 -2.81766 -0.00074 -0.01082 -0.00093 -0.01159 -2.82924 D115 -1.64747 0.00149 0.04485 0.00243 0.05016 -1.59731 D116 1.93436 0.00084 0.00045 -0.00094 -0.00087 1.93349 D117 -1.97812 -0.00087 0.06426 -0.01861 0.03938 -1.93874 D118 0.11652 -0.00027 0.03600 -0.00257 0.03077 0.14729 D119 -0.75788 -0.00097 -0.05590 0.01035 -0.04175 -0.79963 D120 0.41231 0.00126 -0.00023 0.01371 0.02000 0.43231 D121 -2.28905 0.00061 -0.04463 0.01034 -0.03103 -2.32008 D122 0.08166 -0.00110 0.01918 -0.00733 0.00922 0.09088 D123 2.17630 -0.00050 -0.00908 0.00871 0.00061 2.17690 D124 1.53041 -0.00159 -0.01114 0.00000 -0.01062 1.51979 D125 2.70060 0.00065 0.04453 0.00337 0.05113 2.75173 D126 -0.00076 0.00000 0.00012 -0.00001 0.00010 -0.00065 D127 2.36995 -0.00171 0.06394 -0.01767 0.04035 2.41030 D128 -1.81860 -0.00111 0.03568 -0.00164 0.03174 -1.78686 D129 0.46669 -0.00122 -0.00088 -0.00822 -0.01150 0.45520 D130 0.12744 -0.00053 0.03974 -0.00432 0.03222 0.15966 D131 2.45389 -0.00041 -0.00260 -0.01104 -0.01480 2.43909 D132 -1.81898 -0.00008 0.00100 -0.00011 0.00110 -1.81788 D133 0.69781 -0.00233 -0.05790 -0.01910 -0.07383 0.62398 D134 -1.47873 0.00002 0.01934 -0.00595 0.01479 -1.46394 D135 2.78113 -0.00288 0.02393 -0.02495 0.00109 2.78222 D136 0.07320 -0.00041 0.02529 -0.00175 0.02411 0.09731 D137 -1.53117 0.00158 0.01129 -0.00005 0.01067 -1.52050 D138 -2.70148 -0.00065 -0.04441 -0.00340 -0.05106 -2.75255 D139 -2.37194 0.00171 -0.06389 0.01765 -0.04033 -2.41227 D140 -0.00076 0.00000 0.00012 -0.00001 0.00010 -0.00065 D141 1.81687 0.00111 -0.03563 0.00167 -0.03166 1.78521 D142 2.81681 0.00074 0.01089 0.00088 0.01157 2.82838 D143 1.64650 -0.00149 -0.04481 -0.00246 -0.05016 1.59634 D144 1.97604 0.00087 -0.06429 0.01858 -0.03943 1.93662 D145 -1.93596 -0.00084 -0.00028 0.00093 0.00101 -1.93496 D146 -0.11833 0.00027 -0.03603 0.00260 -0.03075 -0.14909 D147 0.75522 0.00097 0.05593 -0.01031 0.04180 0.79702 D148 -0.41509 -0.00126 0.00024 -0.01365 -0.01994 -0.43502 D149 -0.08554 0.00110 -0.01924 0.00739 -0.00920 -0.09474 D150 2.28564 -0.00061 0.04477 -0.01026 0.03123 2.31687 D151 -2.17992 0.00050 0.00902 -0.00859 -0.00053 -2.18045 D152 -0.46759 0.00122 0.00087 0.00821 0.01146 -0.45613 D153 -0.12935 0.00053 -0.03974 0.00437 -0.03215 -0.16151 D154 -2.45585 0.00041 0.00258 0.01109 0.01483 -2.44102 D155 1.81708 0.00008 -0.00099 0.00012 -0.00108 1.81601 D156 -0.51565 -0.00021 -0.04409 -0.00486 -0.05180 -0.56744 D157 0.00064 0.00000 -0.00007 0.00001 -0.00006 0.00058 D158 0.49123 0.00019 0.00796 0.00513 0.01075 0.50198 D159 0.01107 -0.00074 0.00570 -0.00444 0.00149 0.01257 D160 -2.05801 -0.00046 0.01410 -0.00910 0.00254 -2.05547 D161 1.94439 0.00340 0.03064 0.02263 0.05342 1.99782 D162 0.00028 0.00000 -0.00010 0.00002 -0.00009 0.00020 D163 0.51657 0.00021 0.04392 0.00489 0.05165 0.56822 D164 1.00716 0.00040 0.05194 0.01001 0.06246 1.06962 D165 0.52701 -0.00053 0.04969 0.00044 0.05320 0.58021 D166 -1.54207 -0.00025 0.05809 -0.00421 0.05425 -1.48783 D167 2.46032 0.00361 0.07462 0.02752 0.10513 2.56545 D168 -1.00645 -0.00040 -0.05209 -0.00998 -0.06258 -1.06903 D169 -0.49016 -0.00019 -0.00807 -0.00511 -0.01085 -0.50100 D170 0.00043 0.00000 -0.00005 0.00001 -0.00003 0.00040 D171 -0.47973 -0.00093 -0.00230 -0.00956 -0.00929 -0.48902 D172 -2.54880 -0.00065 0.00610 -0.01422 -0.00825 -2.55705 D173 1.45359 0.00321 0.02264 0.01751 0.04264 1.49623 D174 -0.52553 0.00053 -0.04984 -0.00039 -0.05331 -0.57884 D175 -0.00924 0.00074 -0.00581 0.00448 -0.00157 -0.01081 D176 0.48135 0.00093 0.00221 0.00960 0.00924 0.49059 D177 0.00119 0.00000 -0.00005 0.00002 -0.00002 0.00117 D178 -2.06789 0.00028 0.00836 -0.00463 0.00103 -2.06686 D179 1.93451 0.00414 0.02489 0.02710 0.05191 1.98642 D180 1.54289 0.00025 -0.05816 0.00426 -0.05428 1.48861 D181 2.05917 0.00046 -0.01413 0.00913 -0.00254 2.05663 D182 2.54977 0.00065 -0.00611 0.01425 0.00827 2.55804 D183 2.06961 -0.00028 -0.00837 0.00467 -0.00099 2.06862 D184 0.00053 0.00000 0.00004 0.00002 0.00006 0.00059 D185 -2.28026 0.00386 0.01657 0.03175 0.05094 -2.22932 D186 -2.45973 -0.00361 -0.07477 -0.02748 -0.10524 -2.56497 D187 -1.94344 -0.00340 -0.03075 -0.02261 -0.05351 -1.99695 D188 -1.45285 -0.00321 -0.02272 -0.01749 -0.04270 -1.49554 D189 -1.93301 -0.00414 -0.02498 -0.02706 -0.05195 -1.98496 D190 2.28110 -0.00386 -0.01658 -0.03172 -0.05091 2.23019 D191 0.00031 0.00000 -0.00004 0.00001 -0.00002 0.00029 D192 -0.21756 -0.00065 0.03972 -0.01309 0.02839 -0.18917 D193 1.30550 -0.00078 -0.05539 -0.00500 -0.05396 1.25153 D194 -1.81753 -0.00060 0.10026 -0.01252 0.09278 -1.72475 D195 0.05291 -0.00007 0.01751 -0.00072 0.01698 0.06989 D196 1.57596 -0.00020 -0.07760 0.00737 -0.06537 1.51059 D197 -1.54706 -0.00002 0.07806 -0.00014 0.08137 -1.46569 D198 -0.81315 -0.00202 -0.03678 -0.01777 -0.06210 -0.87525 D199 0.70991 -0.00215 -0.13189 -0.00968 -0.14446 0.56545 D200 -2.41312 -0.00197 0.02376 -0.01719 0.00229 -2.41083 D201 -2.36061 -0.00264 0.05291 -0.03602 0.01472 -2.34589 D202 -0.83755 -0.00277 -0.04220 -0.02793 -0.06764 -0.90518 D203 2.32261 -0.00260 0.11345 -0.03544 0.07911 2.40172 D204 1.59507 0.00107 0.01690 0.00237 0.01806 1.61313 D205 3.11813 0.00094 -0.07821 0.01046 -0.06429 3.05384 D206 -0.00490 0.00111 0.07745 0.00295 0.08245 0.07755 D207 0.21960 0.00065 -0.03940 0.01302 -0.02813 0.19148 D208 -1.30537 0.00078 0.05570 0.00496 0.05425 -1.25112 D209 1.81770 0.00060 -0.09996 0.01244 -0.09252 1.72517 D210 -0.05212 0.00007 -0.01748 0.00071 -0.01696 -0.06908 D211 -1.57710 0.00020 0.07762 -0.00735 0.06541 -1.51168 D212 1.54597 0.00002 -0.07804 0.00013 -0.08136 1.46461 D213 0.81409 0.00201 0.03681 0.01774 0.06209 0.87618 D214 -0.71088 0.00215 0.13191 0.00968 0.14446 -0.56642 D215 2.41219 0.00197 -0.02375 0.01716 -0.00231 2.40988 D216 -1.59374 -0.00107 -0.01684 -0.00238 -0.01802 -1.61176 D217 -3.11871 -0.00093 0.07826 -0.01045 0.06436 -3.05436 D218 0.00435 -0.00111 -0.07740 -0.00297 -0.08242 -0.07806 D219 2.36179 0.00264 -0.05282 0.03600 -0.01464 2.34715 D220 0.83682 0.00277 0.04228 0.02793 0.06773 0.90455 D221 -2.32330 0.00260 -0.11338 0.03541 -0.07904 -2.40234 D222 -0.78943 0.00021 -0.06354 0.02261 -0.03755 -0.82698 D223 -1.52799 -0.00100 -0.07106 0.00837 -0.06171 -1.58971 D224 0.00781 -0.00186 -0.12789 -0.00490 -0.13812 -0.13031 D225 -3.11884 -0.00172 -0.00679 -0.01079 -0.01237 -3.13121 D226 0.78989 -0.00021 0.06349 -0.02259 0.03752 0.82741 D227 1.52752 0.00101 0.07101 -0.00835 0.06168 1.58921 D228 -0.00759 0.00186 0.12788 0.00491 0.13811 0.13052 D229 3.11909 0.00172 0.00677 0.01077 0.01235 3.13144 Item Value Threshold Converged? Maximum Force 0.029777 0.000450 NO RMS Force 0.003643 0.000300 NO Maximum Displacement 0.259153 0.001800 NO RMS Displacement 0.049417 0.001200 NO Predicted change in Energy=-5.683436D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.259637 0.684448 -0.700300 2 6 0 -1.077930 1.308212 0.002745 3 6 0 -1.078805 -1.307893 0.001097 4 6 0 -2.260082 -0.682304 -0.701160 5 6 0 -0.943506 0.770695 1.422374 6 1 0 0.037182 1.168951 1.798075 7 1 0 -1.698869 1.117423 2.157240 8 6 0 -0.944828 -0.772412 1.421595 9 1 0 0.034727 -1.172857 1.797954 10 1 0 -1.701623 -1.118540 2.155250 11 1 0 -1.020345 -2.403530 -0.023253 12 1 0 -1.018596 2.403854 -0.020223 13 6 0 0.097461 -0.802051 -0.882496 14 1 0 -0.049394 -1.381410 -1.796869 15 6 0 0.097832 0.802576 -0.882019 16 1 0 -0.049304 1.382429 -1.796054 17 6 0 1.413218 -1.127823 -0.164307 18 6 0 1.413773 1.127734 -0.164106 19 8 0 1.879305 -2.215258 0.184182 20 8 0 1.880557 2.214862 0.184381 21 8 0 2.073001 -0.000279 0.308748 22 1 0 -2.920336 -1.304396 -1.334021 23 1 0 -2.919537 1.307919 -1.332120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509895 0.000000 3 C 2.419865 2.616105 0.000000 4 C 1.366753 2.419735 1.509947 0.000000 5 C 2.499077 1.523923 2.521679 2.890325 0.000000 6 H 3.428119 2.118037 3.257194 3.866619 1.123169 7 H 2.944055 2.250292 3.303874 3.424095 1.109423 8 C 2.890260 2.521874 1.523976 2.498820 1.543108 9 H 3.867165 3.258295 2.118226 3.428171 2.208030 10 H 3.422911 3.303241 2.250363 2.943002 2.163575 11 H 3.395563 3.712280 1.097466 2.226909 3.488760 12 H 2.226891 1.097489 3.712297 3.395488 2.180352 13 C 2.792630 2.572625 1.555704 2.367536 2.978182 14 H 3.217982 3.395668 2.073107 2.564463 3.974232 15 C 2.367411 1.555921 2.572635 2.792372 2.528959 16 H 2.563869 2.073465 3.395211 3.217057 3.395894 17 C 4.130554 3.488264 2.503990 3.738961 3.417028 18 C 3.738709 2.503796 3.488913 4.130602 2.863767 19 O 5.130443 4.603585 3.099556 4.502033 4.291538 20 O 4.501780 3.099621 4.604478 5.130560 3.404934 21 O 4.500975 3.425514 3.426133 4.501186 3.306642 22 H 2.189435 3.465129 2.274596 1.106095 3.976377 23 H 1.106065 2.274507 3.465290 2.189516 3.432280 6 7 8 9 10 6 H 0.000000 7 H 1.773564 0.000000 8 C 2.207934 2.163614 0.000000 9 H 2.341810 2.894793 1.123179 0.000000 10 H 2.895451 2.235966 1.109411 1.773562 0.000000 11 H 4.147074 4.196671 2.180329 2.438140 2.619392 12 H 2.438414 2.618974 3.488976 4.148268 4.196007 13 C 3.327754 4.018852 2.529048 2.706704 3.544682 14 H 4.408566 4.959829 3.395761 3.601849 4.291644 15 C 2.705700 3.544624 2.978987 3.329951 4.019170 16 H 3.601502 4.291832 3.974742 4.410606 4.959618 17 C 3.319577 4.485063 2.863876 2.398485 3.883641 18 C 2.397260 3.882949 3.418772 3.323276 4.486742 19 O 4.177431 5.272859 3.404221 2.663329 4.232132 20 O 2.663826 4.231883 4.293868 4.181788 5.275216 21 O 2.780243 4.346628 3.307856 2.783385 4.348317 22 H 4.967332 4.421096 3.432063 4.308012 3.700651 23 H 4.308088 3.701615 3.976204 4.967825 4.419590 11 12 13 14 15 11 H 0.000000 12 H 4.807386 0.000000 13 C 2.133665 3.502417 0.000000 14 H 2.265654 4.292325 1.092383 0.000000 15 C 3.502416 2.133822 1.604626 2.372429 0.000000 16 H 4.291763 2.266366 2.372357 2.763839 1.092401 17 C 2.751283 4.290364 1.533995 2.206535 2.443724 18 C 4.291223 2.750564 2.443937 3.332052 1.533892 19 O 2.913151 5.456721 2.511957 2.887861 3.663024 20 O 5.457829 2.912502 3.663253 4.536875 2.511945 21 O 3.931238 3.930146 2.442266 3.293282 2.442088 22 H 2.556594 4.369645 3.092462 2.909033 3.708500 23 H 4.369773 2.556506 3.708963 3.960581 3.092326 16 17 18 19 20 16 H 0.000000 17 C 3.332107 0.000000 18 C 2.206517 2.255557 0.000000 19 O 4.536983 1.233368 3.393172 0.000000 20 O 2.887808 3.393160 1.233361 4.430120 0.000000 21 O 3.293365 1.389407 1.389455 2.226919 2.226960 22 H 3.959208 4.492116 5.105728 5.115776 6.143231 23 H 2.908440 5.105819 4.491581 6.143356 5.114999 21 22 23 21 O 0.000000 22 H 5.415979 0.000000 23 H 5.415650 2.612316 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 2.324889 -0.684878 -0.583253 2 6 0 1.099711 -1.308393 0.041208 3 6 0 1.101166 1.307712 0.039509 4 6 0 2.325638 0.681874 -0.584140 5 6 0 0.873034 -0.770775 1.449017 6 1 0 -0.130153 -1.168836 1.759939 7 1 0 1.578770 -1.117597 2.231622 8 6 0 0.874683 0.772332 1.448260 9 1 0 -0.127271 1.172972 1.759878 10 1 0 1.582053 1.118365 2.229721 11 1 0 1.044619 2.403358 0.011350 12 1 0 1.041804 -2.404026 0.014464 13 6 0 -0.015025 0.802030 -0.918937 14 1 0 0.191288 1.381314 -1.821802 15 6 0 -0.015718 -0.802596 -0.918416 16 1 0 0.190645 -1.382525 -1.820877 17 6 0 -1.374785 1.128076 -0.288152 18 6 0 -1.375760 -1.127480 -0.287891 19 8 0 -1.862422 2.215613 0.029134 20 8 0 -1.864487 -2.214507 0.029440 21 8 0 -2.064235 0.000675 0.140889 22 1 0 3.025895 1.303813 -1.172594 23 1 0 3.024499 -1.308501 -1.170638 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2616156 0.9468767 0.7013621 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 477.2959319939 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.128424504040 A.U. after 14 cycles Convg = 0.1806D-08 -V/T = 0.9973 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 -0.001308551 -0.021176774 -0.003531197 2 6 -0.011027398 -0.025056293 -0.005791867 3 6 -0.011115056 0.025087172 -0.005656612 4 6 -0.001286336 0.021155137 -0.003580073 5 6 0.011687793 -0.014636593 -0.002276996 6 1 0.002000120 -0.003124404 0.004747891 7 1 -0.008583806 0.006031392 -0.005383116 8 6 0.011739365 0.014636396 -0.002299730 9 1 0.001997280 0.003126118 0.004723508 10 1 -0.008593509 -0.006020392 -0.005400615 11 1 -0.008112313 -0.014496016 0.002362589 12 1 -0.008099604 0.014478792 0.002386600 13 6 0.017549489 0.033371830 0.032356067 14 1 0.009873207 0.006822526 -0.022067364 15 6 0.017426564 -0.033341337 0.032329034 16 1 0.009850601 -0.006806942 -0.022041664 17 6 -0.009843295 -0.029633384 0.004407813 18 6 -0.009766185 0.029580283 0.004406812 19 8 -0.004527045 0.022809638 -0.010655176 20 8 -0.004548052 -0.022807145 -0.010653431 21 8 0.002334928 0.000019779 -0.011037569 22 1 0.001180644 0.003728727 0.011340637 23 1 0.001171158 -0.003748512 0.011314461 ------------------------------------------------------------------- Cartesian Forces: Max 0.033371830 RMS 0.014252286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.032399154 RMS 0.003959286 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -3.59D-02 DEPred=-5.68D-02 R= 6.32D-01 SS= 1.41D+00 RLast= 1.83D+00 DXNew= 4.0363D+00 5.4806D+00 Trust test= 6.32D-01 RLast= 1.83D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00903 0.01042 0.01173 0.01454 0.01673 Eigenvalues --- 0.01916 0.01937 0.02446 0.02454 0.02550 Eigenvalues --- 0.02635 0.02915 0.02977 0.03334 0.03583 Eigenvalues --- 0.03734 0.03827 0.04169 0.04272 0.04384 Eigenvalues --- 0.04687 0.04744 0.05294 0.05506 0.05661 Eigenvalues --- 0.05700 0.06119 0.06278 0.06366 0.06784 Eigenvalues --- 0.07050 0.07649 0.07781 0.07968 0.09821 Eigenvalues --- 0.10282 0.10879 0.13491 0.14457 0.15498 Eigenvalues --- 0.16412 0.16949 0.18017 0.20792 0.21191 Eigenvalues --- 0.21354 0.22725 0.23112 0.23880 0.25208 Eigenvalues --- 0.27305 0.27763 0.28918 0.31572 0.32064 Eigenvalues --- 0.33831 0.36005 0.37230 0.42257 0.51690 Eigenvalues --- 0.69477 0.95422 1.07041 RFO step: Lambda=-1.34737459D-02 EMin= 9.03017093D-03 Quartic linear search produced a step of -0.13181. Iteration 1 RMS(Cart)= 0.01513780 RMS(Int)= 0.00047592 Iteration 2 RMS(Cart)= 0.00023024 RMS(Int)= 0.00037486 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00037486 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85329 -0.00673 -0.01278 0.01958 0.00702 2.86030 R2 2.58279 -0.03240 0.00047 -0.02115 -0.02150 2.56129 R3 4.47376 0.00269 0.03293 0.05319 0.08531 4.55906 R4 2.09016 -0.00927 0.00143 -0.02752 -0.02609 2.06407 R5 2.87980 -0.00357 -0.00122 -0.01554 -0.01694 2.86286 R6 2.07395 0.00859 -0.00011 0.02932 0.03032 2.10427 R7 2.94027 0.00057 0.07434 -0.03358 0.04085 2.98112 R8 3.91828 0.00927 0.07154 0.01730 0.08824 4.00652 R9 4.73149 -0.00423 0.04609 -0.02192 0.02425 4.75574 R10 2.85339 -0.00674 -0.01279 0.01958 0.00700 2.86039 R11 2.87990 -0.00359 -0.00123 -0.01562 -0.01703 2.86287 R12 2.07391 0.00860 -0.00010 0.02935 0.03034 2.10425 R13 2.93986 0.00059 0.07436 -0.03328 0.04117 2.98103 R14 3.91761 0.00930 0.07156 0.01761 0.08857 4.00618 R15 4.73185 -0.00423 0.04610 -0.02183 0.02435 4.75620 R16 4.47400 0.00270 0.03291 0.05332 0.08541 4.55941 R17 2.09022 -0.00929 0.00143 -0.02754 -0.02611 2.06411 R18 2.12248 0.00159 -0.00133 0.01148 0.01014 2.13262 R19 2.09651 0.00416 0.00417 -0.00312 0.00105 2.09755 R20 2.91605 -0.01667 -0.00152 -0.02100 -0.02259 2.89346 R21 4.77904 -0.00369 0.03937 -0.03930 0.00064 4.77967 R22 4.53016 0.00162 0.02416 0.00975 0.03366 4.56382 R23 2.12250 0.00157 -0.00133 0.01145 0.01012 2.13262 R24 2.09648 0.00417 0.00417 -0.00312 0.00106 2.09754 R25 4.77921 -0.00370 0.03939 -0.03927 0.00068 4.77989 R26 4.53248 0.00160 0.02417 0.00957 0.03348 4.56596 R27 4.03204 0.00709 0.06384 0.00594 0.06928 4.10133 R28 4.03234 0.00707 0.06383 0.00569 0.06902 4.10136 R29 2.06430 0.00781 0.00046 0.02930 0.03119 2.09550 R30 3.03230 -0.02650 -0.01652 -0.03800 -0.05337 2.97893 R31 2.89883 -0.01060 -0.00262 -0.03260 -0.03502 2.86381 R32 2.06434 0.00780 0.00045 0.02928 0.03116 2.09550 R33 2.89864 -0.01059 -0.00260 -0.03258 -0.03498 2.86366 R34 2.33073 -0.02483 -0.00156 -0.00973 -0.01129 2.31943 R35 2.62560 -0.00539 0.00313 0.00154 0.00447 2.63007 R36 2.33071 -0.02483 -0.00156 -0.00973 -0.01130 2.31942 R37 2.62569 -0.00542 0.00312 0.00153 0.00445 2.63014 A1 1.99727 0.00123 0.00592 -0.01100 -0.00480 1.99248 A2 2.09446 0.00132 -0.00041 0.00857 0.00831 2.10277 A3 1.62099 0.00063 -0.00217 -0.00242 -0.00440 1.61659 A4 2.16896 -0.00245 -0.00356 0.00296 -0.00070 2.16826 A5 2.12016 0.00236 0.00055 0.02226 0.02267 2.14282 A6 1.93594 -0.00077 0.00888 -0.01483 -0.00476 1.93117 A7 2.03196 0.00000 0.00536 -0.02032 -0.01474 2.01722 A8 1.56990 0.00278 -0.00558 0.02081 0.01616 1.58606 A9 2.37180 0.00168 -0.01429 0.02784 0.01323 2.38503 A10 1.94642 -0.00219 0.00289 -0.00397 -0.00060 1.94582 A11 2.46072 -0.00017 -0.02145 0.00609 -0.01667 2.44405 A12 1.51965 0.00100 -0.00825 0.01196 0.00347 1.52311 A13 1.49000 0.00108 0.00698 0.01194 0.01941 1.50941 A14 1.58756 -0.00009 0.00116 0.00645 0.00766 1.59522 A15 0.98972 -0.00160 -0.01142 -0.00353 -0.01577 0.97395 A16 1.93554 -0.00076 0.00890 -0.01479 -0.00470 1.93084 A17 2.03194 0.00000 0.00537 -0.02033 -0.01473 2.01721 A18 1.57060 0.00278 -0.00560 0.02076 0.01609 1.58669 A19 2.37183 0.00167 -0.01431 0.02780 0.01318 2.38500 A20 1.94635 -0.00218 0.00290 -0.00391 -0.00053 1.94581 A21 2.46100 -0.00018 -0.02145 0.00598 -0.01679 2.44421 A22 1.51958 0.00100 -0.00825 0.01192 0.00342 1.52300 A23 1.48961 0.00108 0.00698 0.01196 0.01943 1.50904 A24 1.58811 -0.00010 0.00115 0.00642 0.00763 1.59574 A25 0.98972 -0.00160 -0.01143 -0.00358 -0.01582 0.97391 A26 1.99738 0.00123 0.00592 -0.01104 -0.00483 1.99255 A27 1.62112 0.00063 -0.00214 -0.00254 -0.00449 1.61663 A28 2.16878 -0.00244 -0.00356 0.00304 -0.00062 2.16816 A29 2.09448 0.00132 -0.00042 0.00856 0.00829 2.10277 A30 2.12015 0.00236 0.00050 0.02239 0.02274 2.14289 A31 1.83751 0.00201 0.01024 -0.00048 0.01004 1.84755 A32 2.03394 -0.00406 -0.01281 -0.02893 -0.04180 1.99214 A33 1.93069 -0.00231 0.00404 -0.00563 -0.00120 1.92949 A34 1.83600 0.00087 -0.00025 0.01229 0.01184 1.84784 A35 1.93424 0.00138 0.00006 0.00139 0.00147 1.93572 A36 1.51156 0.00048 0.00120 -0.00173 -0.00042 1.51114 A37 1.88839 0.00244 -0.00144 0.02210 0.02043 1.90881 A38 2.64662 -0.00326 0.00225 -0.03168 -0.02936 2.61726 A39 1.58330 -0.00102 -0.00157 -0.00168 -0.00322 1.58007 A40 1.79415 -0.00302 -0.00233 -0.00676 -0.00912 1.78503 A41 1.93041 -0.00229 0.00406 -0.00559 -0.00113 1.92928 A42 1.83768 0.00201 0.01023 -0.00048 0.01003 1.84771 A43 2.03399 -0.00407 -0.01282 -0.02901 -0.04189 1.99210 A44 1.93437 0.00137 0.00005 0.00141 0.00149 1.93585 A45 1.88835 0.00243 -0.00143 0.02207 0.02039 1.90874 A46 1.58262 -0.00102 -0.00157 -0.00168 -0.00322 1.57940 A47 1.83600 0.00087 -0.00026 0.01234 0.01189 1.84789 A48 1.51244 0.00047 0.00121 -0.00177 -0.00046 1.51197 A49 2.64657 -0.00326 0.00224 -0.03167 -0.02935 2.61723 A50 1.79303 -0.00301 -0.00232 -0.00668 -0.00904 1.78398 A51 1.90198 -0.00098 -0.00189 -0.00045 -0.00251 1.89947 A52 1.06927 -0.00225 -0.00820 -0.00593 -0.01399 1.05528 A53 1.03030 -0.00100 -0.01249 -0.00478 -0.01749 1.01281 A54 1.52785 0.00237 0.00468 0.00739 0.01239 1.54024 A55 1.52040 -0.00063 0.00214 0.00249 0.00444 1.52485 A56 2.54810 -0.00050 -0.01478 0.01163 -0.00335 2.54475 A57 0.95941 0.00011 -0.00977 0.00649 -0.00393 0.95549 A58 2.36514 0.00218 0.00109 0.02075 0.02151 2.38665 A59 1.55890 0.00102 0.00157 0.00167 0.00321 1.56211 A60 1.50018 0.00208 -0.00572 0.02055 0.01462 1.51480 A61 1.43899 0.00243 0.01030 0.01783 0.02835 1.46734 A62 2.41973 0.00034 -0.00968 0.00531 -0.00519 2.41454 A63 1.67239 0.00015 -0.00333 0.00897 0.00616 1.67855 A64 2.13016 -0.00420 -0.00493 -0.02786 -0.03233 2.09783 A65 1.97639 -0.00166 0.00468 -0.01118 -0.00696 1.96943 A66 1.78445 0.00284 0.00416 0.00886 0.01295 1.79740 A67 1.06945 -0.00225 -0.00820 -0.00591 -0.01398 1.05547 A68 1.03030 -0.00099 -0.01249 -0.00473 -0.01745 1.01284 A69 1.52067 -0.00063 0.00216 0.00248 0.00444 1.52511 A70 1.52737 0.00237 0.00470 0.00739 0.01240 1.53977 A71 2.54804 -0.00049 -0.01479 0.01169 -0.00330 2.54474 A72 1.90178 -0.00098 -0.00188 -0.00044 -0.00248 1.89929 A73 0.95943 0.00011 -0.00977 0.00651 -0.00391 0.95552 A74 1.55837 0.00102 0.00157 0.00169 0.00324 1.56160 A75 2.36550 0.00218 0.00109 0.02072 0.02147 2.38697 A76 1.50019 0.00208 -0.00572 0.02059 0.01465 1.51485 A77 2.41950 0.00035 -0.00967 0.00536 -0.00513 2.41438 A78 1.43955 0.00242 0.01029 0.01778 0.02830 1.46784 A79 1.67173 0.00016 -0.00332 0.00903 0.00622 1.67795 A80 2.13002 -0.00420 -0.00491 -0.02785 -0.03230 2.09772 A81 1.78475 0.00283 0.00414 0.00880 0.01288 1.79762 A82 1.97648 -0.00166 0.00468 -0.01117 -0.00695 1.96952 A83 0.89261 0.00057 -0.00428 0.00016 -0.00409 0.88853 A84 1.86923 0.00293 0.00174 0.00949 0.01113 1.88036 A85 2.10420 0.00014 0.00258 -0.00554 -0.00280 2.10140 A86 1.46465 0.00072 0.00751 -0.01081 -0.00314 1.46150 A87 1.54027 0.00159 0.00388 0.01380 0.01786 1.55812 A88 1.58041 0.00043 0.00469 -0.00214 0.00247 1.58288 A89 2.27007 0.00286 0.00728 0.00319 0.01081 2.28088 A90 1.97618 -0.00080 -0.00372 -0.00849 -0.01160 1.96457 A91 2.02624 -0.00164 -0.00216 0.00555 0.00342 2.02966 A92 0.89278 0.00058 -0.00427 0.00018 -0.00407 0.88872 A93 1.86949 0.00293 0.00174 0.00951 0.01115 1.88064 A94 2.10366 0.00014 0.00259 -0.00554 -0.00280 2.10086 A95 1.46469 0.00071 0.00751 -0.01085 -0.00319 1.46150 A96 1.54169 0.00158 0.00388 0.01376 0.01781 1.55950 A97 1.57865 0.00043 0.00469 -0.00212 0.00250 1.58115 A98 2.27022 0.00285 0.00726 0.00317 0.01077 2.28100 A99 1.97602 -0.00079 -0.00371 -0.00846 -0.01156 1.96445 A100 2.02624 -0.00164 -0.00216 0.00554 0.00341 2.02965 A101 1.89406 -0.00401 0.00036 -0.00281 -0.00214 1.89192 D1 -0.94254 -0.00279 0.02046 -0.02891 -0.00935 -0.95189 D2 3.09021 0.00107 0.00029 0.00897 0.00874 3.09895 D3 1.61011 -0.00152 -0.00434 -0.01569 -0.02121 1.58890 D4 0.94951 -0.00085 0.00743 -0.00678 0.00041 0.94993 D5 2.41578 -0.00295 0.00904 -0.03166 -0.02299 2.39279 D6 0.16534 0.00090 -0.01113 0.00622 -0.00490 0.16044 D7 -1.31476 -0.00169 -0.01576 -0.01845 -0.03485 -1.34961 D8 -1.97535 -0.00102 -0.00399 -0.00953 -0.01323 -1.98858 D9 0.00001 0.00001 0.00005 -0.00001 0.00004 0.00005 D10 -0.61325 0.00148 -0.01575 0.02694 0.01135 -0.60191 D11 -2.91405 -0.00074 -0.01222 -0.00372 -0.01557 -2.92962 D12 0.61349 -0.00147 0.01581 -0.02698 -0.01133 0.60216 D13 0.00023 0.00000 0.00001 -0.00003 -0.00002 0.00021 D14 -2.30057 -0.00222 0.00354 -0.03069 -0.02693 -2.32750 D15 2.91430 0.00074 0.01232 0.00357 0.01551 2.92981 D16 2.30104 0.00221 -0.00348 0.03052 0.02682 2.32786 D17 0.00024 0.00000 0.00005 -0.00014 -0.00009 0.00015 D18 -1.58444 -0.00164 -0.00101 -0.00087 -0.00200 -1.58644 D19 -2.70579 -0.00299 0.00343 -0.01263 -0.00868 -2.71447 D20 -0.00034 0.00000 -0.00002 0.00004 0.00001 -0.00033 D21 2.13363 -0.00437 -0.00537 -0.02879 -0.03371 2.09992 D22 -1.88184 -0.00403 -0.00411 -0.02489 -0.02904 -1.91088 D23 2.36387 -0.00047 0.00527 -0.01729 -0.01230 2.35158 D24 1.24252 -0.00182 0.00970 -0.02904 -0.01897 1.22354 D25 -2.33521 0.00118 0.00625 -0.01637 -0.01028 -2.34550 D26 -0.20124 -0.00319 0.00091 -0.04520 -0.04400 -0.24525 D27 2.06647 -0.00285 0.00217 -0.04130 -0.03933 2.02713 D28 2.99576 0.00237 -0.01110 0.02892 0.01803 3.01378 D29 -1.26088 0.00261 -0.01207 0.02801 0.01663 -1.24425 D30 0.90533 0.00076 -0.02041 0.03053 0.01094 0.91627 D31 -0.99201 -0.00018 0.00892 -0.01530 -0.00664 -0.99865 D32 1.03454 0.00006 0.00795 -0.01621 -0.00804 1.02650 D33 -3.08244 -0.00178 -0.00038 -0.01368 -0.01372 -3.09616 D34 0.93525 -0.00158 0.00672 0.00594 0.01275 0.94799 D35 2.96180 -0.00133 0.00575 0.00503 0.01135 2.97315 D36 -1.15518 -0.00318 -0.00259 0.00755 0.00566 -1.14952 D37 0.57664 0.00023 0.00656 -0.00343 0.00300 0.57964 D38 2.60319 0.00047 0.00559 -0.00434 0.00160 2.60479 D39 -1.51379 -0.00138 -0.00274 -0.00182 -0.00408 -1.51787 D40 -2.37174 -0.00068 -0.00025 -0.00376 -0.00402 -2.37575 D41 2.63182 -0.00050 -0.00165 -0.01428 -0.01631 2.61551 D42 -1.28263 0.00049 -0.00022 -0.00039 -0.00081 -1.28345 D43 -0.32192 0.00009 -0.00137 0.00068 -0.00082 -0.32274 D44 -1.60155 0.00028 -0.00277 -0.00984 -0.01312 -1.61466 D45 0.76718 0.00126 -0.00134 0.00405 0.00238 0.76957 D46 1.62415 -0.00210 0.00153 -0.00363 -0.00176 1.62239 D47 0.34452 -0.00191 0.00013 -0.01415 -0.01405 0.33047 D48 2.71325 -0.00093 0.00156 -0.00026 0.00145 2.71470 D49 3.08715 -0.00088 0.00839 0.00611 0.01512 3.10227 D50 1.80753 -0.00070 0.00699 -0.00441 0.00282 1.81035 D51 -2.10693 0.00028 0.00842 0.00948 0.01832 -2.08861 D52 0.94296 0.00278 -0.02053 0.02888 0.00927 0.95222 D53 -2.41562 0.00295 -0.00911 0.03178 0.02305 -2.39257 D54 -3.09029 -0.00107 -0.00034 -0.00883 -0.00864 -3.09893 D55 -0.16568 -0.00089 0.01108 -0.00594 0.00514 -0.16054 D56 -1.61027 0.00152 0.00429 0.01581 0.02128 -1.58899 D57 1.31434 0.00170 0.01571 0.01871 0.03506 1.34940 D58 -0.94853 0.00084 -0.00752 0.00683 -0.00044 -0.94897 D59 1.97608 0.00102 0.00390 0.00973 0.01334 1.98942 D60 -0.90675 -0.00076 0.02041 -0.03040 -0.01081 -0.91756 D61 -2.99728 -0.00237 0.01110 -0.02884 -0.01794 -3.01522 D62 1.25921 -0.00261 0.01209 -0.02794 -0.01654 1.24267 D63 3.08145 0.00178 0.00036 0.01370 0.01372 3.09517 D64 0.99092 0.00017 -0.00894 0.01526 0.00659 0.99751 D65 -1.03578 -0.00007 -0.00795 0.01616 0.00800 -1.02778 D66 1.15477 0.00318 0.00255 -0.00756 -0.00571 1.14906 D67 -0.93576 0.00157 -0.00676 -0.00599 -0.01284 -0.94861 D68 -2.96247 0.00133 -0.00577 -0.00510 -0.01144 -2.97390 D69 1.51223 0.00138 0.00273 0.00189 0.00414 1.51637 D70 -0.57830 -0.00023 -0.00657 0.00345 -0.00299 -0.58129 D71 -2.60500 -0.00048 -0.00558 0.00435 -0.00158 -2.60659 D72 2.37179 0.00069 0.00028 0.00374 0.00402 2.37581 D73 -2.63362 0.00050 0.00167 0.01433 0.01638 -2.61724 D74 1.28058 -0.00048 0.00024 0.00043 0.00088 1.28146 D75 0.32264 -0.00009 0.00137 -0.00067 0.00083 0.32346 D76 1.60041 -0.00027 0.00276 0.00992 0.01318 1.61359 D77 -0.76858 -0.00126 0.00133 -0.00398 -0.00232 -0.77090 D78 -1.62333 0.00209 -0.00153 0.00357 0.00169 -1.62164 D79 -0.34556 0.00191 -0.00014 0.01416 0.01405 -0.33151 D80 -2.71454 0.00093 -0.00157 0.00026 -0.00146 -2.71600 D81 -3.08551 0.00088 -0.00840 -0.00620 -0.01521 -3.10072 D82 -1.80774 0.00070 -0.00700 0.00439 -0.00285 -1.81059 D83 2.10646 -0.00028 -0.00843 -0.00951 -0.01836 2.08811 D84 1.58453 0.00164 0.00097 0.00092 0.00200 1.58653 D85 2.70593 0.00299 -0.00347 0.01267 0.00868 2.71461 D86 -2.13443 0.00437 0.00534 0.02888 0.03376 -2.10067 D87 -0.00034 0.00000 -0.00002 0.00004 0.00001 -0.00033 D88 1.88024 0.00404 0.00410 0.02505 0.02918 1.90942 D89 -2.36392 0.00047 -0.00530 0.01741 0.01238 -2.35154 D90 -1.24251 0.00182 -0.00974 0.02917 0.01906 -1.22346 D91 0.20031 0.00320 -0.00094 0.04537 0.04414 0.24445 D92 2.33440 -0.00117 -0.00630 0.01653 0.01039 2.34479 D93 -2.06821 0.00286 -0.00218 0.04154 0.03956 -2.02865 D94 -0.62264 0.00110 -0.00972 0.00932 -0.00032 -0.62296 D95 -2.78074 0.00432 0.00014 0.03671 0.03687 -2.74388 D96 1.46543 0.00027 0.00195 0.00305 0.00505 1.47048 D97 -0.09620 0.00127 0.00317 0.00559 0.00876 -0.08745 D98 0.00097 -0.00001 0.00001 -0.00010 -0.00009 0.00088 D99 2.03239 0.00190 0.01567 -0.00325 0.01249 2.04488 D100 -2.24628 0.00508 0.01458 0.02491 0.03964 -2.20663 D101 0.51954 0.00180 0.01498 -0.00070 0.01423 0.53377 D102 -2.03032 -0.00191 -0.01566 0.00309 -0.01263 -2.04296 D103 0.00110 0.00000 0.00000 -0.00006 -0.00005 0.00104 D104 2.00561 0.00318 -0.00109 0.02810 0.02710 2.03271 D105 -1.51176 -0.00011 -0.00069 0.00249 0.00169 -1.51007 D106 2.24839 -0.00509 -0.01457 -0.02500 -0.03973 2.20866 D107 -2.00338 -0.00318 0.00109 -0.02815 -0.02715 -2.03053 D108 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D109 2.76696 -0.00328 0.00040 -0.02560 -0.02541 2.74154 D110 -0.51815 -0.00181 -0.01497 0.00059 -0.01433 -0.53248 D111 1.51327 0.00011 0.00069 -0.00256 -0.00175 1.51152 D112 -2.76540 0.00328 -0.00040 0.02560 0.02540 -2.74000 D113 0.00042 0.00000 0.00000 -0.00001 -0.00001 0.00041 D114 -2.82924 0.00012 0.00153 0.00332 0.00472 -2.82452 D115 -1.59731 0.00006 -0.00661 -0.00159 -0.00845 -1.60575 D116 1.93349 0.00143 0.00011 0.00152 0.00167 1.93516 D117 -1.93874 -0.00220 -0.00519 -0.02326 -0.02838 -1.96712 D118 0.14729 -0.00128 -0.00406 -0.00660 -0.01065 0.13664 D119 -0.79963 0.00028 0.00550 0.00081 0.00600 -0.79363 D120 0.43231 0.00022 -0.00264 -0.00410 -0.00716 0.42514 D121 -2.32008 0.00160 0.00409 -0.00100 0.00295 -2.31713 D122 0.09088 -0.00203 -0.00122 -0.02578 -0.02710 0.06377 D123 2.17690 -0.00111 -0.00008 -0.00912 -0.00937 2.16754 D124 1.51979 -0.00132 0.00140 0.00182 0.00305 1.52284 D125 2.75173 -0.00138 -0.00674 -0.00309 -0.01012 2.74161 D126 -0.00065 -0.00001 -0.00001 0.00001 0.00000 -0.00066 D127 2.41030 -0.00364 -0.00532 -0.02477 -0.03005 2.38024 D128 -1.78686 -0.00271 -0.00418 -0.00810 -0.01232 -1.79918 D129 0.45520 -0.00141 0.00152 -0.00674 -0.00490 0.45030 D130 0.15966 -0.00166 -0.00425 -0.00868 -0.01275 0.14691 D131 2.43909 0.00087 0.00195 -0.00633 -0.00431 2.43478 D132 -1.81788 -0.00079 -0.00014 -0.00081 -0.00094 -1.81882 D133 0.62398 -0.00110 0.00973 -0.00930 0.00036 0.62434 D134 -1.46394 -0.00028 -0.00195 -0.00309 -0.00509 -1.46902 D135 2.78222 -0.00432 -0.00014 -0.03675 -0.03691 2.74531 D136 0.09731 -0.00128 -0.00318 -0.00565 -0.00881 0.08849 D137 -1.52050 0.00131 -0.00141 -0.00182 -0.00306 -1.52356 D138 -2.75255 0.00137 0.00673 0.00313 0.01015 -2.74240 D139 -2.41227 0.00363 0.00532 0.02479 0.03008 -2.38219 D140 -0.00065 -0.00001 -0.00001 0.00001 0.00000 -0.00066 D141 1.78521 0.00271 0.00417 0.00820 0.01240 1.79762 D142 2.82838 -0.00012 -0.00153 -0.00335 -0.00474 2.82364 D143 1.59634 -0.00006 0.00661 0.00161 0.00846 1.60480 D144 1.93662 0.00220 0.00520 0.02327 0.02839 1.96501 D145 -1.93496 -0.00143 -0.00013 -0.00152 -0.00169 -1.93664 D146 -0.14909 0.00128 0.00405 0.00667 0.01072 -0.13837 D147 0.79702 -0.00028 -0.00551 -0.00073 -0.00594 0.79108 D148 -0.43502 -0.00022 0.00263 0.00422 0.00727 -0.42775 D149 -0.09474 0.00204 0.00121 0.02588 0.02720 -0.06754 D150 2.31687 -0.00160 -0.00412 0.00110 -0.00288 2.31399 D151 -2.18045 0.00112 0.00007 0.00929 0.00952 -2.17093 D152 -0.45613 0.00141 -0.00151 0.00673 0.00490 -0.45123 D153 -0.16151 0.00167 0.00424 0.00876 0.01282 -0.14868 D154 -2.44102 -0.00087 -0.00195 0.00640 0.00437 -2.43665 D155 1.81601 0.00079 0.00014 0.00084 0.00097 1.81698 D156 -0.56744 0.00354 0.00683 0.00968 0.01651 -0.55093 D157 0.00058 0.00000 0.00001 -0.00002 -0.00001 0.00057 D158 0.50198 0.00123 -0.00142 0.00371 0.00242 0.50440 D159 0.01257 -0.00080 -0.00020 -0.00599 -0.00607 0.00650 D160 -2.05547 0.00070 -0.00033 -0.00348 -0.00369 -2.05916 D161 1.99782 0.00351 -0.00704 0.02491 0.01783 2.01565 D162 0.00020 0.00000 0.00001 -0.00003 -0.00001 0.00018 D163 0.56822 -0.00354 -0.00681 -0.00973 -0.01654 0.55168 D164 1.06962 -0.00231 -0.00823 -0.00600 -0.01411 1.05552 D165 0.58021 -0.00434 -0.00701 -0.01570 -0.02259 0.55761 D166 -1.48783 -0.00284 -0.00715 -0.01319 -0.02021 -1.50804 D167 2.56545 -0.00004 -0.01386 0.01520 0.00131 2.56676 D168 -1.06903 0.00231 0.00825 0.00597 0.01409 -1.05494 D169 -0.50100 -0.00123 0.00143 -0.00374 -0.00243 -0.50344 D170 0.00040 0.00000 0.00000 -0.00001 0.00000 0.00040 D171 -0.48902 -0.00203 0.00122 -0.00971 -0.00849 -0.49751 D172 -2.55705 -0.00052 0.00109 -0.00720 -0.00611 -2.56316 D173 1.49623 0.00228 -0.00562 0.02119 0.01541 1.51164 D174 -0.57884 0.00434 0.00703 0.01567 0.02258 -0.55626 D175 -0.01081 0.00080 0.00021 0.00597 0.00605 -0.00476 D176 0.49059 0.00203 -0.00122 0.00970 0.00848 0.49907 D177 0.00117 0.00000 0.00000 -0.00001 -0.00001 0.00117 D178 -2.06686 0.00151 -0.00014 0.00250 0.00237 -2.06449 D179 1.98642 0.00431 -0.00684 0.03089 0.02390 2.01032 D180 1.48861 0.00283 0.00715 0.01315 0.02018 1.50879 D181 2.05663 -0.00071 0.00033 0.00345 0.00366 2.06029 D182 2.55804 0.00052 -0.00109 0.00718 0.00609 2.56413 D183 2.06862 -0.00151 0.00013 -0.00252 -0.00240 2.06622 D184 0.00059 0.00000 -0.00001 -0.00001 -0.00002 0.00057 D185 -2.22932 0.00280 -0.00671 0.02838 0.02150 -2.20781 D186 -2.56497 0.00004 0.01387 -0.01519 -0.00128 -2.56626 D187 -1.99695 -0.00350 0.00705 -0.02489 -0.01781 -2.01476 D188 -1.49554 -0.00227 0.00563 -0.02116 -0.01538 -1.51092 D189 -1.98496 -0.00430 0.00685 -0.03086 -0.02387 -2.00883 D190 2.23019 -0.00280 0.00671 -0.02835 -0.02149 2.20870 D191 0.00029 0.00000 0.00000 0.00003 0.00004 0.00032 D192 -0.18917 -0.00229 -0.00374 -0.02255 -0.02624 -0.21541 D193 1.25153 -0.00019 0.00711 -0.01428 -0.00752 1.24401 D194 -1.72475 -0.00317 -0.01223 -0.01655 -0.02902 -1.75377 D195 0.06989 -0.00057 -0.00224 -0.00281 -0.00515 0.06474 D196 1.51059 0.00153 0.00862 0.00547 0.01357 1.52417 D197 -1.46569 -0.00145 -0.01073 0.00319 -0.00793 -1.47362 D198 -0.87525 -0.00102 0.00819 -0.01161 -0.00277 -0.87802 D199 0.56545 0.00108 0.01904 -0.00333 0.01595 0.58140 D200 -2.41083 -0.00190 -0.00030 -0.00561 -0.00555 -2.41638 D201 -2.34589 -0.00364 -0.00194 -0.03415 -0.03573 -2.38162 D202 -0.90518 -0.00154 0.00891 -0.02588 -0.01701 -0.92219 D203 2.40172 -0.00451 -0.01043 -0.02815 -0.03851 2.36321 D204 1.61313 0.00071 -0.00238 0.00273 0.00055 1.61369 D205 3.05384 0.00281 0.00847 0.01100 0.01927 3.07311 D206 0.07755 -0.00016 -0.01087 0.00872 -0.00223 0.07532 D207 0.19148 0.00228 0.00371 0.02242 0.02608 0.21756 D208 -1.25112 0.00018 -0.00715 0.01423 0.00744 -1.24369 D209 1.72517 0.00315 0.01220 0.01644 0.02887 1.75404 D210 -0.06908 0.00057 0.00224 0.00278 0.00512 -0.06397 D211 -1.51168 -0.00153 -0.00862 -0.00541 -0.01352 -1.52521 D212 1.46461 0.00144 0.01072 -0.00320 0.00791 1.47252 D213 0.87618 0.00103 -0.00818 0.01158 0.00275 0.87893 D214 -0.56642 -0.00107 -0.01904 0.00339 -0.01589 -0.58231 D215 2.40988 0.00190 0.00030 0.00560 0.00554 2.41542 D216 -1.61176 -0.00072 0.00237 -0.00279 -0.00062 -1.61238 D217 -3.05436 -0.00281 -0.00848 -0.01099 -0.01927 -3.07362 D218 -0.07806 0.00016 0.01086 -0.00878 0.00217 -0.07589 D219 2.34715 0.00364 0.00193 0.03411 0.03568 2.38283 D220 0.90455 0.00154 -0.00893 0.02592 0.01704 0.92159 D221 -2.40234 0.00451 0.01042 0.02813 0.03848 -2.36387 D222 -0.82698 0.00075 0.00495 -0.00008 0.00464 -0.82234 D223 -1.58971 -0.00028 0.00813 -0.00183 0.00621 -1.58350 D224 -0.13031 0.00072 0.01821 -0.01420 0.00427 -0.12604 D225 -3.13121 -0.00226 0.00163 -0.01613 -0.01491 3.13706 D226 0.82741 -0.00075 -0.00495 0.00003 -0.00468 0.82273 D227 1.58921 0.00028 -0.00813 0.00184 -0.00620 1.58301 D228 0.13052 -0.00072 -0.01820 0.01422 -0.00424 0.12627 D229 3.13144 0.00226 -0.00163 0.01609 0.01488 -3.13687 Item Value Threshold Converged? Maximum Force 0.032399 0.000450 NO RMS Force 0.003959 0.000300 NO Maximum Displacement 0.080650 0.001800 NO RMS Displacement 0.015163 0.001200 NO Predicted change in Energy=-9.639984D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.276711 0.678745 -0.685743 2 6 0 -1.081735 1.297404 0.007296 3 6 0 -1.082677 -1.297114 0.005724 4 6 0 -2.277184 -0.676631 -0.686591 5 6 0 -0.948160 0.764733 1.419217 6 1 0 0.031812 1.166454 1.808914 7 1 0 -1.727058 1.133115 2.118976 8 6 0 -0.949446 -0.766421 1.418427 9 1 0 0.029389 -1.170335 1.808708 10 1 0 -1.729773 -1.134138 2.116931 11 1 0 -1.037502 -2.409465 -0.018070 12 1 0 -1.035711 2.409760 -0.015048 13 6 0 0.125926 -0.787910 -0.870899 14 1 0 -0.006716 -1.345327 -1.820282 15 6 0 0.126260 0.788473 -0.870410 16 1 0 -0.006692 1.346430 -1.819435 17 6 0 1.422772 -1.128882 -0.164814 18 6 0 1.423344 1.128765 -0.164606 19 8 0 1.893609 -2.213670 0.163874 20 8 0 1.894873 2.213233 0.164120 21 8 0 2.086625 -0.000294 0.307010 22 1 0 -2.945926 -1.290387 -1.294178 23 1 0 -2.945056 1.293811 -1.292408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513608 0.000000 3 C 2.409950 2.594519 0.000000 4 C 1.355377 2.409854 1.513653 0.000000 5 C 2.490641 1.514959 2.503451 2.877197 0.000000 6 H 3.433722 2.122019 3.250038 3.867295 1.128535 7 H 2.893962 2.214187 3.284368 3.383641 1.109977 8 C 2.877094 2.503631 1.514964 2.490392 1.531155 9 H 3.867748 3.251064 2.122149 3.433736 2.202679 10 H 3.382405 3.283734 2.214157 2.892872 2.168740 11 H 3.393886 3.707220 1.113522 2.233034 3.485585 12 H 2.233008 1.113531 3.707229 3.393823 2.184238 13 C 2.820997 2.564802 1.577491 2.412735 2.967994 14 H 3.246063 3.388176 2.119979 2.624392 3.979073 15 C 2.412553 1.577540 2.564919 2.820791 2.529295 16 H 2.623746 2.120158 3.387812 3.245188 3.422514 17 C 4.150307 3.491281 2.516874 3.763835 3.422901 18 C 3.763576 2.516627 3.491997 4.150401 2.874899 19 O 5.145821 4.604870 3.118231 4.525626 4.303768 20 O 4.525376 3.118258 4.605803 5.145977 3.428740 21 O 4.526075 3.436911 3.437584 4.526312 3.321474 22 H 2.166916 3.444663 2.271890 1.092279 3.946783 23 H 1.092261 2.271829 3.444777 2.166958 3.408874 6 7 8 9 10 6 H 0.000000 7 H 1.786301 0.000000 8 C 2.202579 2.168798 0.000000 9 H 2.336790 2.913289 1.128532 0.000000 10 H 2.913894 2.267255 1.109970 1.786326 0.000000 11 H 4.155538 4.194320 2.184232 2.451697 2.581458 12 H 2.451990 2.581055 3.485745 4.156634 4.193598 13 C 3.318101 4.007897 2.529407 2.708480 3.534207 14 H 4.413795 4.961854 3.422442 3.633386 4.302926 15 C 2.707502 3.534118 2.968773 3.320239 4.008179 16 H 3.633014 4.303051 3.979532 4.415748 4.961573 17 C 3.331507 4.500417 2.874969 2.416201 3.891648 18 C 2.415070 3.890989 3.424596 3.335107 4.502031 19 O 4.194959 5.304019 3.428031 2.696172 4.255434 20 O 2.696681 4.255173 4.306016 4.199195 5.306262 21 O 2.799870 4.371729 3.322638 2.802912 4.373363 22 H 4.952996 4.359888 3.408621 4.300559 3.624791 23 H 4.300716 3.625863 3.946599 4.953409 4.358376 11 12 13 14 15 11 H 0.000000 12 H 4.819226 0.000000 13 C 2.170328 3.508129 0.000000 14 H 2.332998 4.291663 1.108889 0.000000 15 C 3.508223 2.170344 1.576383 2.339453 0.000000 16 H 4.291181 2.333530 2.339383 2.691757 1.108892 17 C 2.777476 4.311444 1.515462 2.197921 2.419722 18 C 4.312344 2.776736 2.419873 3.302645 1.515383 19 O 2.943273 5.476224 2.495646 2.881342 3.634023 20 O 5.477349 2.942626 3.634184 4.496358 2.495633 21 O 3.958529 3.957406 2.419122 3.273616 2.418988 22 H 2.553990 4.356166 3.141325 2.986429 3.733572 23 H 4.356254 2.553936 3.733920 3.984663 3.141087 16 17 18 19 20 16 H 0.000000 17 C 3.302773 0.000000 18 C 2.197918 2.257647 0.000000 19 O 4.496551 1.227391 3.391301 0.000000 20 O 2.881283 3.391284 1.227384 4.426903 0.000000 21 O 3.273746 1.391772 1.391812 2.226381 2.226407 22 H 3.983440 4.515203 5.120425 5.138041 6.151042 23 H 2.985717 5.120432 4.514653 6.151086 5.137287 21 22 23 21 O 0.000000 22 H 5.436424 0.000000 23 H 5.436052 2.584198 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 2.338866 -0.679149 -0.593549 2 6 0 1.108126 -1.297580 0.034011 3 6 0 1.109591 1.296938 0.032411 4 6 0 2.339614 0.676227 -0.594412 5 6 0 0.898640 -0.764830 1.436648 6 1 0 -0.101003 -1.166371 1.772905 7 1 0 1.638576 -1.133314 2.177434 8 6 0 0.900226 0.766324 1.435882 9 1 0 -0.098176 1.170417 1.772758 10 1 0 1.641782 1.133937 2.175469 11 1 0 1.065956 2.409295 0.006180 12 1 0 1.063186 -2.409929 0.009249 13 6 0 -0.050028 0.787901 -0.908143 14 1 0 0.133750 1.345258 -1.849001 15 6 0 -0.050656 -0.788481 -0.907624 16 1 0 0.133224 -1.346498 -1.848074 17 6 0 -1.383031 1.129119 -0.273084 18 6 0 -1.383997 -1.128528 -0.272836 19 8 0 -1.870736 2.213999 0.029683 20 8 0 -1.872763 -2.212903 0.029997 21 8 0 -2.071571 0.000662 0.162262 22 1 0 3.040275 1.289846 -1.165043 23 1 0 3.038872 -1.294351 -1.163243 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2721450 0.9391477 0.6976687 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 477.2066083198 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.140689329121 A.U. after 12 cycles Convg = 0.7100D-08 -V/T = 0.9970 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 0.010891982 -0.011058917 0.000716379 2 6 -0.002697097 -0.012203541 -0.018655008 3 6 -0.002714308 0.012257185 -0.018616595 4 6 0.010914448 0.011023730 0.000680376 5 6 0.012293970 -0.006837825 0.003225412 6 1 -0.001239359 -0.003843082 0.003691409 7 1 -0.006939255 0.004071287 -0.002411635 8 6 0.012311340 0.006831565 0.003216846 9 1 -0.001235029 0.003850544 0.003673178 10 1 -0.006943532 -0.004066664 -0.002417444 11 1 -0.006489007 -0.002886018 0.001167363 12 1 -0.006489557 0.002885447 0.001176844 13 6 -0.007248990 0.015950600 0.020524251 14 1 0.008148389 0.009572683 -0.010013910 15 6 -0.007299181 -0.015956556 0.020487877 16 1 0.008136627 -0.009558847 -0.010009603 17 6 -0.005728467 -0.021462789 0.006126711 18 6 -0.005661851 0.021419107 0.006133719 19 8 0.000184639 0.012066947 -0.006150856 20 8 0.000173894 -0.012062587 -0.006150746 21 8 0.004946082 0.000013617 -0.008708534 22 1 -0.003656205 -0.002633731 0.006161341 23 1 -0.003659531 0.002627846 0.006152625 ------------------------------------------------------------------- Cartesian Forces: Max 0.021462789 RMS 0.009189901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.015472979 RMS 0.002239726 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.23D-02 DEPred=-9.64D-03 R= 1.27D+00 SS= 1.41D+00 RLast= 3.72D-01 DXNew= 5.0454D+00 1.1149D+00 Trust test= 1.27D+00 RLast= 3.72D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. DSYEVD returned Info= 2111 IAlg= 4 N= 63 NDim= 63 NE2= 496559 trying DSYEV. Eigenvalues --- 0.00935 0.01096 0.01156 0.01330 0.01680 Eigenvalues --- 0.01915 0.01955 0.02444 0.02520 0.02621 Eigenvalues --- 0.02655 0.02977 0.02997 0.03310 0.03564 Eigenvalues --- 0.03673 0.03863 0.04144 0.04180 0.04294 Eigenvalues --- 0.04700 0.04744 0.05114 0.05340 0.05519 Eigenvalues --- 0.05682 0.05690 0.06218 0.06242 0.06791 Eigenvalues --- 0.07008 0.07104 0.07672 0.07962 0.09256 Eigenvalues --- 0.10431 0.10868 0.13521 0.14856 0.15431 Eigenvalues --- 0.16467 0.17162 0.18065 0.20662 0.21490 Eigenvalues --- 0.21952 0.22669 0.22875 0.23951 0.25145 Eigenvalues --- 0.27685 0.27826 0.28419 0.31490 0.31572 Eigenvalues --- 0.34572 0.37230 0.37665 0.42247 0.51668 Eigenvalues --- 0.61660 0.95422 0.98207 RFO step: Lambda=-1.05021058D-02 EMin= 9.34828366D-03 Quartic linear search produced a step of 0.92813. Iteration 1 RMS(Cart)= 0.02441219 RMS(Int)= 0.00118925 Iteration 2 RMS(Cart)= 0.00075541 RMS(Int)= 0.00061570 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00061570 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86030 -0.00774 0.00651 -0.01492 -0.00753 2.85278 R2 2.56129 -0.01535 -0.01995 -0.00668 -0.02630 2.53499 R3 4.55906 -0.00346 0.07917 -0.03814 0.03994 4.59900 R4 2.06407 0.00030 -0.02421 0.01051 -0.01371 2.05037 R5 2.86286 0.00145 -0.01572 0.01880 0.00339 2.86625 R6 2.10427 0.00211 0.02814 -0.00457 0.02343 2.12770 R7 2.98112 -0.00270 0.03792 -0.07445 -0.03669 2.94443 R8 4.00652 0.00220 0.08190 -0.02722 0.05466 4.06118 R9 4.75574 -0.00187 0.02250 -0.03745 -0.01584 4.73990 R10 2.86039 -0.00775 0.00650 -0.01496 -0.00758 2.85281 R11 2.86287 0.00144 -0.01581 0.01880 0.00331 2.86617 R12 2.10425 0.00211 0.02816 -0.00458 0.02343 2.12768 R13 2.98103 -0.00270 0.03821 -0.07452 -0.03646 2.94456 R14 4.00618 0.00221 0.08221 -0.02724 0.05495 4.06113 R15 4.75620 -0.00188 0.02260 -0.03765 -0.01594 4.74027 R16 4.55941 -0.00346 0.07927 -0.03819 0.03999 4.59940 R17 2.06411 0.00029 -0.02423 0.01048 -0.01375 2.05036 R18 2.13262 -0.00066 0.00941 -0.00534 0.00393 2.13655 R19 2.09755 0.00470 0.00097 0.01091 0.01188 2.10943 R20 2.89346 -0.00856 -0.02096 -0.00010 -0.02109 2.87237 R21 4.77967 -0.00176 0.00059 -0.03432 -0.03337 4.74631 R22 4.56382 0.00188 0.03124 0.03033 0.06173 4.62555 R23 2.13262 -0.00067 0.00939 -0.00537 0.00388 2.13650 R24 2.09754 0.00471 0.00098 0.01094 0.01192 2.10945 R25 4.77989 -0.00176 0.00063 -0.03439 -0.03339 4.74649 R26 4.56596 0.00187 0.03107 0.03003 0.06126 4.62722 R27 4.10133 0.00104 0.06430 -0.03318 0.03143 4.13276 R28 4.10136 0.00104 0.06405 -0.03304 0.03133 4.13268 R29 2.09550 0.00246 0.02895 -0.00265 0.02677 2.12227 R30 2.97893 -0.01547 -0.04954 -0.02446 -0.07343 2.90550 R31 2.86381 -0.00223 -0.03250 0.00058 -0.03089 2.83292 R32 2.09550 0.00246 0.02892 -0.00262 0.02677 2.12228 R33 2.86366 -0.00221 -0.03246 0.00066 -0.03077 2.83289 R34 2.31943 -0.01224 -0.01048 -0.00289 -0.01338 2.30606 R35 2.63007 -0.00120 0.00415 0.00588 0.00932 2.63938 R36 2.31942 -0.01224 -0.01048 -0.00289 -0.01337 2.30605 R37 2.63014 -0.00122 0.00413 0.00585 0.00927 2.63942 A1 1.99248 0.00066 -0.00445 -0.00400 -0.00868 1.98380 A2 2.10277 0.00058 0.00771 -0.00752 0.00143 2.10419 A3 1.61659 0.00002 -0.00408 -0.00157 -0.00549 1.61111 A4 2.16826 -0.00117 -0.00065 0.01842 0.01549 2.18376 A5 2.14282 0.00171 0.02104 0.03131 0.05135 2.19418 A6 1.93117 -0.00030 -0.00442 -0.01366 -0.01877 1.91240 A7 2.01722 -0.00058 -0.01368 -0.02343 -0.03825 1.97897 A8 1.58606 0.00179 0.01500 0.00842 0.02478 1.61084 A9 2.38503 0.00205 0.01228 0.02137 0.03377 2.41880 A10 1.94582 -0.00204 -0.00056 -0.00593 -0.00700 1.93882 A11 2.44405 -0.00029 -0.01548 0.00872 -0.00772 2.43633 A12 1.52311 -0.00009 0.00322 0.01118 0.01423 1.53734 A13 1.50941 0.00185 0.01802 0.02492 0.04352 1.55293 A14 1.59522 0.00047 0.00711 0.01704 0.02452 1.61974 A15 0.97395 -0.00030 -0.01463 0.00299 -0.01193 0.96202 A16 1.93084 -0.00030 -0.00436 -0.01363 -0.01869 1.91215 A17 2.01721 -0.00058 -0.01367 -0.02346 -0.03827 1.97895 A18 1.58669 0.00179 0.01493 0.00840 0.02469 1.61138 A19 2.38500 0.00205 0.01223 0.02142 0.03377 2.41878 A20 1.94581 -0.00204 -0.00049 -0.00593 -0.00692 1.93890 A21 2.44421 -0.00030 -0.01558 0.00873 -0.00783 2.43638 A22 1.52300 -0.00009 0.00317 0.01118 0.01418 1.53719 A23 1.50904 0.00185 0.01804 0.02491 0.04352 1.55256 A24 1.59574 0.00046 0.00708 0.01697 0.02441 1.62015 A25 0.97391 -0.00030 -0.01468 0.00299 -0.01196 0.96194 A26 1.99255 0.00066 -0.00448 -0.00404 -0.00875 1.98381 A27 1.61663 0.00002 -0.00416 -0.00156 -0.00557 1.61107 A28 2.16816 -0.00116 -0.00057 0.01846 0.01560 2.18376 A29 2.10277 0.00058 0.00769 -0.00750 0.00143 2.10421 A30 2.14289 0.00171 0.02111 0.03139 0.05150 2.19439 A31 1.84755 0.00152 0.00932 0.00631 0.01583 1.86337 A32 1.99214 -0.00206 -0.03880 -0.01532 -0.05369 1.93844 A33 1.92949 -0.00200 -0.00111 -0.00989 -0.01104 1.91845 A34 1.84784 0.00010 0.01099 0.00921 0.02063 1.86847 A35 1.93572 0.00094 0.00137 -0.00448 -0.00311 1.93260 A36 1.51114 0.00107 -0.00039 0.01279 0.01275 1.52389 A37 1.90881 0.00165 0.01896 0.01451 0.03173 1.94054 A38 2.61726 -0.00240 -0.02725 -0.02953 -0.05646 2.56080 A39 1.58007 -0.00072 -0.00299 -0.00252 -0.00549 1.57459 A40 1.78503 -0.00141 -0.00846 -0.01125 -0.02013 1.76490 A41 1.92928 -0.00199 -0.00105 -0.00987 -0.01096 1.91832 A42 1.84771 0.00152 0.00931 0.00630 0.01581 1.86352 A43 1.99210 -0.00207 -0.03888 -0.01532 -0.05377 1.93832 A44 1.93585 0.00094 0.00138 -0.00447 -0.00309 1.93276 A45 1.90874 0.00164 0.01893 0.01447 0.03167 1.94041 A46 1.57940 -0.00072 -0.00299 -0.00245 -0.00541 1.57399 A47 1.84789 0.00011 0.01104 0.00921 0.02067 1.86856 A48 1.51197 0.00107 -0.00043 0.01275 0.01266 1.52463 A49 2.61723 -0.00240 -0.02724 -0.02954 -0.05647 2.56076 A50 1.78398 -0.00141 -0.00839 -0.01117 -0.01999 1.76399 A51 1.89947 -0.00019 -0.00233 0.00578 0.00341 1.90288 A52 1.05528 -0.00077 -0.01299 0.00431 -0.00874 1.04654 A53 1.01281 -0.00118 -0.01624 -0.00327 -0.01938 0.99342 A54 1.54024 0.00183 0.01150 0.01246 0.02610 1.56633 A55 1.52485 -0.00002 0.00412 0.00158 0.00554 1.53038 A56 2.54475 -0.00053 -0.00311 0.01484 0.01086 2.55561 A57 0.95549 0.00021 -0.00364 0.00925 0.00521 0.96070 A58 2.38665 0.00255 0.01997 0.03476 0.05436 2.44101 A59 1.56211 0.00072 0.00298 0.00247 0.00543 1.56754 A60 1.51480 0.00057 0.01356 0.01354 0.02689 1.54169 A61 1.46734 0.00233 0.02631 0.02676 0.05333 1.52067 A62 2.41454 0.00003 -0.00482 0.00528 -0.00023 2.41431 A63 1.67855 0.00026 0.00572 0.01053 0.01587 1.69441 A64 2.09783 -0.00328 -0.03000 -0.03489 -0.06436 2.03347 A65 1.96943 -0.00113 -0.00646 -0.01394 -0.02282 1.94661 A66 1.79740 0.00179 0.01202 0.00810 0.02000 1.81740 A67 1.05547 -0.00077 -0.01298 0.00429 -0.00874 1.04673 A68 1.01284 -0.00118 -0.01620 -0.00327 -0.01935 0.99350 A69 1.52511 -0.00002 0.00412 0.00156 0.00552 1.53063 A70 1.53977 0.00184 0.01151 0.01248 0.02612 1.56589 A71 2.54474 -0.00053 -0.00306 0.01486 0.01093 2.55567 A72 1.89929 -0.00018 -0.00230 0.00579 0.00345 1.90275 A73 0.95552 0.00021 -0.00363 0.00923 0.00520 0.96072 A74 1.56160 0.00072 0.00300 0.00249 0.00547 1.56707 A75 2.38697 0.00254 0.01993 0.03470 0.05427 2.44123 A76 1.51485 0.00057 0.01360 0.01357 0.02695 1.54180 A77 2.41438 0.00004 -0.00476 0.00528 -0.00017 2.41420 A78 1.46784 0.00233 0.02626 0.02672 0.05324 1.52109 A79 1.67795 0.00026 0.00578 0.01060 0.01600 1.69395 A80 2.09772 -0.00327 -0.02998 -0.03485 -0.06430 2.03342 A81 1.79762 0.00178 0.01195 0.00807 0.01988 1.81750 A82 1.96952 -0.00113 -0.00645 -0.01393 -0.02282 1.94671 A83 0.88853 0.00075 -0.00379 0.00651 0.00275 0.89128 A84 1.88036 0.00294 0.01033 0.02415 0.03379 1.91415 A85 2.10140 0.00043 -0.00260 0.00328 0.00082 2.10221 A86 1.46150 -0.00010 -0.00292 -0.01303 -0.01610 1.44541 A87 1.55812 0.00188 0.01657 0.02692 0.04293 1.60105 A88 1.58288 0.00033 0.00229 0.00758 0.01009 1.59297 A89 2.28088 0.00236 0.01003 0.01271 0.02236 2.30324 A90 1.96457 -0.00030 -0.01077 -0.01124 -0.02163 1.94294 A91 2.02966 -0.00178 0.00317 0.00150 0.00366 2.03332 A92 0.88872 0.00075 -0.00377 0.00648 0.00274 0.89146 A93 1.88064 0.00294 0.01035 0.02415 0.03381 1.91445 A94 2.10086 0.00043 -0.00260 0.00328 0.00082 2.10168 A95 1.46150 -0.00010 -0.00296 -0.01308 -0.01618 1.44533 A96 1.55950 0.00188 0.01653 0.02688 0.04284 1.60235 A97 1.58115 0.00033 0.00232 0.00764 0.01016 1.59131 A98 2.28100 0.00236 0.01000 0.01271 0.02233 2.30332 A99 1.96445 -0.00030 -0.01073 -0.01124 -0.02159 1.94286 A100 2.02965 -0.00178 0.00316 0.00150 0.00365 2.03330 A101 1.89192 -0.00296 -0.00199 0.00743 0.00483 1.89675 D1 -0.95189 -0.00243 -0.00868 -0.02764 -0.03591 -0.98781 D2 3.09895 0.00119 0.00811 0.01287 0.01941 3.11835 D3 1.58890 -0.00173 -0.01968 -0.01912 -0.03919 1.54971 D4 0.94993 -0.00139 0.00038 -0.01003 -0.00997 0.93996 D5 2.39279 -0.00267 -0.02134 -0.06503 -0.08515 2.30764 D6 0.16044 0.00095 -0.00455 -0.02452 -0.02983 0.13061 D7 -1.34961 -0.00197 -0.03234 -0.05651 -0.08842 -1.43803 D8 -1.98858 -0.00163 -0.01228 -0.04741 -0.05920 -2.04778 D9 0.00005 0.00000 0.00004 0.00001 0.00004 0.00009 D10 -0.60191 0.00109 0.01053 0.01991 0.03038 -0.57152 D11 -2.92962 -0.00051 -0.01445 -0.03554 -0.05002 -2.97964 D12 0.60216 -0.00109 -0.01051 -0.01990 -0.03035 0.57181 D13 0.00021 0.00000 -0.00002 0.00000 -0.00001 0.00020 D14 -2.32750 -0.00160 -0.02500 -0.05544 -0.08041 -2.40791 D15 2.92981 0.00051 0.01440 0.03541 0.04983 2.97964 D16 2.32786 0.00160 0.02489 0.05531 0.08017 2.40803 D17 0.00015 0.00000 -0.00009 -0.00014 -0.00023 -0.00008 D18 -1.58644 -0.00089 -0.00186 -0.00176 -0.00361 -1.59004 D19 -2.71447 -0.00185 -0.00805 -0.01233 -0.02032 -2.73479 D20 -0.00033 0.00000 0.00001 0.00000 0.00001 -0.00032 D21 2.09992 -0.00341 -0.03129 -0.03594 -0.06619 2.03373 D22 -1.91088 -0.00300 -0.02695 -0.02426 -0.05158 -1.96246 D23 2.35158 -0.00049 -0.01141 -0.04735 -0.05954 2.29204 D24 1.22354 -0.00146 -0.01761 -0.05793 -0.07625 1.14729 D25 -2.34550 0.00040 -0.00954 -0.04560 -0.05592 -2.40142 D26 -0.24525 -0.00302 -0.04084 -0.08154 -0.12213 -0.36737 D27 2.02713 -0.00260 -0.03651 -0.06986 -0.10751 1.91962 D28 3.01378 0.00184 0.01673 0.01620 0.03260 3.04639 D29 -1.24425 0.00183 0.01543 0.02326 0.03860 -1.20565 D30 0.91627 0.00089 0.01016 0.02321 0.03300 0.94927 D31 -0.99865 -0.00088 -0.00616 -0.03178 -0.03802 -1.03667 D32 1.02650 -0.00089 -0.00746 -0.02473 -0.03202 0.99448 D33 -3.09616 -0.00183 -0.01274 -0.02478 -0.03762 -3.13378 D34 0.94799 -0.00075 0.01183 0.01222 0.02332 0.97131 D35 2.97315 -0.00076 0.01053 0.01928 0.02932 3.00246 D36 -1.14952 -0.00170 0.00525 0.01923 0.02372 -1.12580 D37 0.57964 -0.00032 0.00278 -0.00879 -0.00594 0.57370 D38 2.60479 -0.00033 0.00148 -0.00174 0.00006 2.60485 D39 -1.51787 -0.00127 -0.00379 -0.00179 -0.00554 -1.52341 D40 -2.37575 0.00029 -0.00373 0.00716 0.00339 -2.37236 D41 2.61551 -0.00002 -0.01514 -0.01171 -0.02701 2.58850 D42 -1.28345 0.00113 -0.00076 0.02301 0.02232 -1.26113 D43 -0.32274 0.00075 -0.00076 0.00991 0.00908 -0.31366 D44 -1.61466 0.00044 -0.01217 -0.00896 -0.02131 -1.63598 D45 0.76957 0.00159 0.00221 0.02576 0.02801 0.79758 D46 1.62239 -0.00132 -0.00163 0.00334 0.00169 1.62408 D47 0.33047 -0.00163 -0.01304 -0.01552 -0.02871 0.30176 D48 2.71470 -0.00048 0.00134 0.01919 0.02062 2.73532 D49 3.10227 0.00059 0.01403 0.02214 0.03663 3.13890 D50 1.81035 0.00028 0.00262 0.00328 0.00623 1.81658 D51 -2.08861 0.00142 0.01700 0.03799 0.05556 -2.03305 D52 0.95222 0.00242 0.00860 0.02760 0.03580 0.98802 D53 -2.39257 0.00267 0.02139 0.06514 0.08531 -2.30726 D54 -3.09893 -0.00120 -0.00802 -0.01286 -0.01932 -3.11825 D55 -0.16054 -0.00094 0.00477 0.02468 0.03019 -0.13035 D56 -1.58899 0.00172 0.01975 0.01909 0.03922 -1.54978 D57 1.34940 0.00197 0.03254 0.05662 0.08873 1.43812 D58 -0.94897 0.00138 -0.00041 0.00994 0.00985 -0.93912 D59 1.98942 0.00163 0.01238 0.04748 0.05936 2.04878 D60 -0.91756 -0.00089 -0.01004 -0.02316 -0.03284 -0.95040 D61 -3.01522 -0.00184 -0.01665 -0.01617 -0.03250 -3.04772 D62 1.24267 -0.00184 -0.01535 -0.02323 -0.03849 1.20418 D63 3.09517 0.00183 0.01273 0.02481 0.03765 3.13282 D64 0.99751 0.00088 0.00612 0.03180 0.03799 1.03550 D65 -1.02778 0.00088 0.00742 0.02474 0.03200 -0.99578 D66 1.14906 0.00170 -0.00530 -0.01917 -0.02371 1.12535 D67 -0.94861 0.00075 -0.01192 -0.01218 -0.02337 -0.97197 D68 -2.97390 0.00076 -0.01062 -0.01924 -0.02935 -3.00326 D69 1.51637 0.00127 0.00385 0.00190 0.00570 1.52208 D70 -0.58129 0.00032 -0.00277 0.00888 0.00605 -0.57524 D71 -2.60659 0.00032 -0.00147 0.00182 0.00006 -2.60653 D72 2.37581 -0.00029 0.00373 -0.00716 -0.00339 2.37243 D73 -2.61724 0.00002 0.01520 0.01179 0.02715 -2.59009 D74 1.28146 -0.00112 0.00082 -0.02295 -0.02220 1.25926 D75 0.32346 -0.00075 0.00077 -0.00996 -0.00912 0.31434 D76 1.61359 -0.00044 0.01224 0.00900 0.02142 1.63501 D77 -0.77090 -0.00158 -0.00215 -0.02575 -0.02793 -0.79883 D78 -1.62164 0.00131 0.00157 -0.00341 -0.00182 -1.62346 D79 -0.33151 0.00163 0.01304 0.01555 0.02872 -0.30280 D80 -2.71600 0.00048 -0.00135 -0.01920 -0.02063 -2.73663 D81 -3.10072 -0.00059 -0.01412 -0.02224 -0.03682 -3.13754 D82 -1.81059 -0.00028 -0.00265 -0.00329 -0.00628 -1.81687 D83 2.08811 -0.00142 -0.01704 -0.03803 -0.05563 2.03248 D84 1.58653 0.00088 0.00186 0.00171 0.00356 1.59009 D85 2.71461 0.00185 0.00806 0.01231 0.02030 2.73492 D86 -2.10067 0.00341 0.03133 0.03598 0.06627 -2.03440 D87 -0.00033 0.00000 0.00001 0.00000 0.00001 -0.00032 D88 1.90942 0.00300 0.02708 0.02433 0.05178 1.96120 D89 -2.35154 0.00049 0.01149 0.04743 0.05970 -2.29184 D90 -1.22346 0.00146 0.01769 0.05803 0.07644 -1.14702 D91 0.24445 0.00302 0.04097 0.08170 0.12241 0.36685 D92 2.34479 -0.00039 0.00965 0.04572 0.05615 2.40094 D93 -2.02865 0.00261 0.03672 0.07005 0.10792 -1.92073 D94 -0.62296 0.00115 -0.00030 0.02145 0.02073 -0.60223 D95 -2.74388 0.00271 0.03422 0.03130 0.06442 -2.67946 D96 1.47048 0.00018 0.00469 0.01091 0.01528 1.48576 D97 -0.08745 0.00061 0.00813 0.00843 0.01612 -0.07133 D98 0.00088 0.00000 -0.00008 -0.00005 -0.00013 0.00075 D99 2.04488 0.00122 0.01159 -0.00115 0.01067 2.05556 D100 -2.20663 0.00289 0.03679 0.01617 0.05403 -2.15261 D101 0.53377 0.00037 0.01321 -0.01392 -0.00085 0.53292 D102 -2.04296 -0.00123 -0.01173 0.00106 -0.01090 -2.05385 D103 0.00104 0.00000 -0.00005 -0.00004 -0.00009 0.00095 D104 2.03271 0.00167 0.02515 0.01729 0.04326 2.07597 D105 -1.51007 -0.00086 0.00156 -0.01281 -0.01162 -1.52169 D106 2.20866 -0.00289 -0.03688 -0.01627 -0.05421 2.15445 D107 -2.03053 -0.00167 -0.02520 -0.01737 -0.04340 -2.07393 D108 0.00114 0.00000 0.00000 -0.00005 -0.00005 0.00109 D109 2.74154 -0.00252 -0.02359 -0.03014 -0.05493 2.68661 D110 -0.53248 -0.00037 -0.01330 0.01386 0.00070 -0.53178 D111 1.51152 0.00085 -0.00162 0.01276 0.01150 1.52303 D112 -2.74000 0.00252 0.02358 0.03008 0.05486 -2.68514 D113 0.00041 0.00000 -0.00001 -0.00002 -0.00002 0.00039 D114 -2.82452 0.00053 0.00438 -0.00403 0.00008 -2.82444 D115 -1.60575 -0.00063 -0.00784 -0.01370 -0.02161 -1.62736 D116 1.93516 0.00097 0.00155 -0.00448 -0.00297 1.93220 D117 -1.96712 -0.00110 -0.02634 -0.02613 -0.05425 -2.02137 D118 0.13664 -0.00076 -0.00988 -0.01210 -0.02217 0.11448 D119 -0.79363 0.00089 0.00557 0.01673 0.02205 -0.77158 D120 0.42514 -0.00027 -0.00665 0.00706 0.00035 0.42550 D121 -2.31713 0.00133 0.00274 0.01628 0.01900 -2.29813 D122 0.06377 -0.00074 -0.02515 -0.00537 -0.03228 0.03149 D123 2.16754 -0.00039 -0.00869 0.00865 -0.00020 2.16734 D124 1.52284 -0.00045 0.00283 0.00048 0.00307 1.52592 D125 2.74161 -0.00160 -0.00939 -0.00920 -0.01862 2.72299 D126 -0.00066 0.00000 0.00000 0.00002 0.00002 -0.00063 D127 2.38024 -0.00208 -0.02789 -0.02163 -0.05126 2.32899 D128 -1.79918 -0.00173 -0.01143 -0.00760 -0.01918 -1.81835 D129 0.45030 -0.00084 -0.00455 -0.01086 -0.01509 0.43521 D130 0.14691 -0.00096 -0.01183 -0.01500 -0.02641 0.12051 D131 2.43478 0.00115 -0.00400 -0.00486 -0.00872 2.42606 D132 -1.81882 -0.00063 -0.00087 -0.00326 -0.00392 -1.82275 D133 0.62434 -0.00115 0.00034 -0.02154 -0.02078 0.60356 D134 -1.46902 -0.00019 -0.00472 -0.01103 -0.01543 -1.48446 D135 2.74531 -0.00272 -0.03426 -0.03138 -0.06455 2.68076 D136 0.08849 -0.00061 -0.00818 -0.00849 -0.01623 0.07226 D137 -1.52356 0.00044 -0.00284 -0.00047 -0.00307 -1.52663 D138 -2.74240 0.00160 0.00942 0.00922 0.01868 -2.72372 D139 -2.38219 0.00208 0.02792 0.02168 0.05134 -2.33085 D140 -0.00066 0.00000 0.00000 0.00002 0.00002 -0.00063 D141 1.79762 0.00173 0.01151 0.00770 0.01936 1.81697 D142 2.82364 -0.00053 -0.00440 0.00403 -0.00009 2.82354 D143 1.60480 0.00063 0.00786 0.01372 0.02166 1.62646 D144 1.96501 0.00111 0.02635 0.02618 0.05431 2.01932 D145 -1.93664 -0.00098 -0.00157 0.00453 0.00300 -1.93365 D146 -0.13837 0.00076 0.00995 0.01220 0.02233 -0.11604 D147 0.79108 -0.00089 -0.00551 -0.01654 -0.02180 0.76928 D148 -0.42775 0.00027 0.00675 -0.00685 -0.00005 -0.42781 D149 -0.06754 0.00075 0.02524 0.00561 0.03260 -0.03494 D150 2.31399 -0.00133 -0.00267 -0.01604 -0.01871 2.29528 D151 -2.17093 0.00040 0.00884 -0.00837 0.00062 -2.17031 D152 -0.45123 0.00084 0.00455 0.01090 0.01513 -0.43610 D153 -0.14868 0.00096 0.01190 0.01511 0.02659 -0.12210 D154 -2.43665 -0.00115 0.00406 0.00499 0.00891 -2.42774 D155 1.81698 0.00063 0.00090 0.00336 0.00405 1.82103 D156 -0.55093 0.00230 0.01532 0.00333 0.01861 -0.53232 D157 0.00057 0.00000 -0.00001 -0.00001 -0.00002 0.00055 D158 0.50440 0.00150 0.00224 0.00754 0.00971 0.51411 D159 0.00650 -0.00066 -0.00563 -0.01111 -0.01637 -0.00988 D160 -2.05916 -0.00008 -0.00343 -0.01492 -0.01842 -2.07758 D161 2.01565 0.00222 0.01655 0.02186 0.03842 2.05406 D162 0.00018 0.00000 -0.00001 0.00000 -0.00001 0.00017 D163 0.55168 -0.00230 -0.01535 -0.00334 -0.01864 0.53305 D164 1.05552 -0.00080 -0.01309 0.00421 -0.00891 1.04660 D165 0.55761 -0.00297 -0.02097 -0.01444 -0.03499 0.52262 D166 -1.50804 -0.00239 -0.01876 -0.01825 -0.03704 -1.54508 D167 2.56676 -0.00009 0.00122 0.01853 0.01980 2.58656 D168 -1.05494 0.00081 0.01308 -0.00422 0.00889 -1.04605 D169 -0.50344 -0.00150 -0.00226 -0.00756 -0.00974 -0.51317 D170 0.00040 0.00000 0.00000 -0.00001 -0.00001 0.00038 D171 -0.49751 -0.00216 -0.00788 -0.01866 -0.02609 -0.52360 D172 -2.56316 -0.00158 -0.00567 -0.02247 -0.02814 -2.59130 D173 1.51164 0.00072 0.01430 0.01431 0.02870 1.54034 D174 -0.55626 0.00297 0.02095 0.01443 0.03496 -0.52130 D175 -0.00476 0.00067 0.00562 0.01109 0.01633 0.01157 D176 0.49907 0.00217 0.00787 0.01863 0.02606 0.52513 D177 0.00117 0.00000 0.00000 -0.00002 -0.00002 0.00114 D178 -2.06449 0.00058 0.00220 -0.00383 -0.00207 -2.06656 D179 2.01032 0.00288 0.02218 0.03295 0.05477 2.06509 D180 1.50879 0.00238 0.01873 0.01826 0.03702 1.54581 D181 2.06029 0.00008 0.00340 0.01492 0.01839 2.07868 D182 2.56413 0.00158 0.00565 0.02246 0.02811 2.59224 D183 2.06622 -0.00058 -0.00223 0.00381 0.00203 2.06825 D184 0.00057 0.00000 -0.00002 0.00000 -0.00002 0.00055 D185 -2.20781 0.00230 0.01996 0.03678 0.05682 -2.15099 D186 -2.56626 0.00009 -0.00119 -0.01851 -0.01975 -2.58601 D187 -2.01476 -0.00221 -0.01653 -0.02185 -0.03838 -2.05314 D188 -1.51092 -0.00071 -0.01427 -0.01430 -0.02866 -1.53958 D189 -2.00883 -0.00288 -0.02215 -0.03295 -0.05474 -2.06356 D190 2.20870 -0.00230 -0.01994 -0.03676 -0.05678 2.15192 D191 0.00032 0.00000 0.00003 0.00002 0.00005 0.00038 D192 -0.21541 -0.00208 -0.02435 -0.02606 -0.05022 -0.26563 D193 1.24401 -0.00014 -0.00698 -0.00419 -0.01127 1.23274 D194 -1.75377 -0.00244 -0.02694 -0.03025 -0.05744 -1.81121 D195 0.06474 -0.00039 -0.00478 -0.00613 -0.01089 0.05385 D196 1.52417 0.00155 0.01260 0.01575 0.02806 1.55223 D197 -1.47362 -0.00075 -0.00736 -0.01032 -0.01811 -1.49173 D198 -0.87802 -0.00067 -0.00257 -0.01634 -0.01870 -0.89672 D199 0.58140 0.00128 0.01480 0.00553 0.02025 0.60165 D200 -2.41638 -0.00102 -0.00515 -0.02053 -0.02591 -2.44230 D201 -2.38162 -0.00322 -0.03316 -0.04871 -0.08065 -2.46226 D202 -0.92219 -0.00128 -0.01579 -0.02684 -0.04169 -0.96388 D203 2.36321 -0.00357 -0.03574 -0.05290 -0.08786 2.27535 D204 1.61369 0.00037 0.00051 -0.00094 0.00027 1.61396 D205 3.07311 0.00231 0.01788 0.02094 0.03923 3.11233 D206 0.07532 0.00001 -0.00207 -0.00513 -0.00694 0.06838 D207 0.21756 0.00207 0.02420 0.02592 0.04993 0.26749 D208 -1.24369 0.00014 0.00690 0.00412 0.01112 -1.23256 D209 1.75404 0.00243 0.02680 0.03015 0.05720 1.81125 D210 -0.06397 0.00039 0.00475 0.00608 0.01082 -0.05315 D211 -1.52521 -0.00154 -0.01255 -0.01572 -0.02799 -1.55320 D212 1.47252 0.00075 0.00734 0.01032 0.01809 1.49061 D213 0.87893 0.00066 0.00255 0.01626 0.01860 0.89753 D214 -0.58231 -0.00127 -0.01475 -0.00554 -0.02021 -0.60252 D215 2.41542 0.00102 0.00514 0.02050 0.02587 2.44129 D216 -1.61238 -0.00037 -0.00058 0.00086 -0.00042 -1.61280 D217 -3.07362 -0.00231 -0.01788 -0.02094 -0.03923 -3.11285 D218 -0.07589 -0.00002 0.00201 0.00510 0.00686 -0.06904 D219 2.38283 0.00322 0.03312 0.04863 0.08052 2.46335 D220 0.92159 0.00128 0.01582 0.02683 0.04171 0.96330 D221 -2.36387 0.00357 0.03571 0.05286 0.08779 -2.27607 D222 -0.82234 0.00123 0.00430 0.03161 0.03580 -0.78654 D223 -1.58350 0.00024 0.00576 0.01871 0.02434 -1.55915 D224 -0.12604 0.00029 0.00396 0.00815 0.01173 -0.11432 D225 3.13706 -0.00200 -0.01384 -0.01508 -0.02870 3.10836 D226 0.82273 -0.00124 -0.00434 -0.03160 -0.03584 0.78690 D227 1.58301 -0.00024 -0.00575 -0.01871 -0.02433 1.55868 D228 0.12627 -0.00029 -0.00394 -0.00814 -0.01170 0.11458 D229 -3.13687 0.00200 0.01381 0.01506 0.02866 -3.10821 Item Value Threshold Converged? Maximum Force 0.015473 0.000450 NO RMS Force 0.002240 0.000300 NO Maximum Displacement 0.146696 0.001800 NO RMS Displacement 0.024560 0.001200 NO Predicted change in Energy=-9.875487D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.280352 0.671744 -0.668907 2 6 0 -1.067563 1.276796 -0.004061 3 6 0 -1.068522 -1.276489 -0.005568 4 6 0 -2.280831 -0.669714 -0.669757 5 6 0 -0.956020 0.759188 1.417268 6 1 0 0.016078 1.158384 1.834341 7 1 0 -1.776995 1.162884 2.056857 8 6 0 -0.957226 -0.760806 1.416440 9 1 0 0.013758 -1.162162 1.833966 10 1 0 -1.779585 -1.163762 2.054735 11 1 0 -1.062032 -2.402125 -0.030007 12 1 0 -1.060291 2.402468 -0.026966 13 6 0 0.145063 -0.768464 -0.840488 14 1 0 0.049224 -1.269383 -1.841064 15 6 0 0.145364 0.769060 -0.839984 16 1 0 0.049169 1.270625 -1.840207 17 6 0 1.430989 -1.134885 -0.162642 18 6 0 1.431641 1.134684 -0.162411 19 8 0 1.922554 -2.213799 0.126270 20 8 0 1.923930 2.213238 0.126595 21 8 0 2.105714 -0.000352 0.293820 22 1 0 -2.980382 -1.293317 -1.216550 23 1 0 -2.979419 1.296535 -1.214969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509624 0.000000 3 C 2.388339 2.553286 0.000000 4 C 1.341459 2.388320 1.509641 0.000000 5 C 2.472575 1.516752 2.486181 2.855269 0.000000 6 H 3.431714 2.137294 3.238863 3.858529 1.130612 7 H 2.815027 2.182580 3.272013 3.323657 1.116264 8 C 2.855089 2.486326 1.516714 2.472336 1.519994 9 H 3.858824 3.239771 2.137355 3.431658 2.192189 10 H 3.322360 3.271382 2.182468 2.813928 2.186861 11 H 3.367665 3.679017 1.125920 2.212691 3.478468 12 H 2.212701 1.125929 3.679029 3.367671 2.190218 13 C 2.826000 2.520548 1.558194 2.433898 2.939994 14 H 3.250977 3.332390 2.149059 2.675952 3.967662 15 C 2.433687 1.558126 2.520722 2.825857 2.511639 16 H 2.675307 2.149083 3.332104 3.250194 3.447189 17 C 4.158637 3.476222 2.508442 3.775070 3.432410 18 C 3.774884 2.508245 3.476948 4.158810 2.887439 19 O 5.159756 4.598048 3.137271 4.548220 4.334918 20 O 4.548078 3.137360 4.598960 5.160001 3.474796 21 O 4.540499 3.433588 3.434229 4.540738 3.348619 22 H 2.156715 3.425563 2.263177 1.085004 3.904845 23 H 1.085008 2.263157 3.425585 2.156715 3.363266 6 7 8 9 10 6 H 0.000000 7 H 1.806833 0.000000 8 C 2.192089 2.186947 0.000000 9 H 2.320547 2.943181 1.130586 0.000000 10 H 2.943696 2.326648 1.116275 1.806882 0.000000 11 H 4.161171 4.192310 2.190233 2.483793 2.528750 12 H 2.484106 2.528350 3.478555 4.162119 4.191523 13 C 3.299105 3.977313 2.511736 2.706463 3.498978 14 H 4.404970 4.944167 3.447162 3.676765 4.304991 15 C 2.705606 3.498893 2.940687 3.301053 3.977515 16 H 3.676411 4.305065 3.968033 4.406728 4.943799 17 C 3.353953 4.527370 2.887387 2.448619 3.901972 18 C 2.447733 3.901448 3.433997 3.357292 4.528859 19 O 4.233648 5.368037 3.474026 2.768695 4.304345 20 O 2.769298 4.304185 4.337014 4.237593 5.370091 21 O 2.842965 4.420050 3.349651 2.845722 4.421526 22 H 4.929255 4.265707 3.362940 4.276415 3.487119 23 H 4.276726 3.488343 3.904642 4.929534 4.264226 11 12 13 14 15 11 H 0.000000 12 H 4.804595 0.000000 13 C 2.186962 3.488482 0.000000 14 H 2.407887 4.243167 1.123057 0.000000 15 C 3.488593 2.186921 1.537524 2.273027 0.000000 16 H 4.242721 2.408280 2.272997 2.540008 1.123060 17 C 2.799757 4.328713 1.499115 2.178178 2.395126 18 C 4.329544 2.799170 2.395213 3.241680 1.499099 19 O 2.994602 5.498252 2.486582 2.876054 3.604095 20 O 5.499279 2.994155 3.604187 4.417562 2.486609 21 O 3.988482 3.987485 2.391820 3.224487 2.391752 22 H 2.513445 4.331361 3.191441 3.093397 3.763706 23 H 4.331350 2.513462 3.763887 4.018534 3.191099 16 17 18 19 20 16 H 0.000000 17 C 3.241932 0.000000 18 C 2.178236 2.269569 0.000000 19 O 4.417897 1.220312 3.396567 0.000000 20 O 2.876032 3.396553 1.220308 4.427037 0.000000 21 O 3.224721 1.396702 1.396719 2.227323 2.227327 22 H 4.017576 4.538283 5.145128 5.166162 6.176750 23 H 3.092562 5.144987 4.537789 6.176626 5.165557 21 22 23 21 O 0.000000 22 H 5.460892 0.000000 23 H 5.460489 2.589853 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 2.341061 -0.672097 -0.610326 2 6 0 1.103656 -1.276966 0.007676 3 6 0 1.105053 1.276319 0.006214 4 6 0 2.341772 0.669361 -0.611154 5 6 0 0.937944 -0.759337 1.423704 6 1 0 -0.049445 -1.158387 1.803316 7 1 0 1.733812 -1.163154 2.094205 8 6 0 0.939407 0.760656 1.422927 9 1 0 -0.046766 1.162159 1.803036 10 1 0 1.736829 1.163492 2.092190 11 1 0 1.099669 2.401956 -0.018452 12 1 0 1.097096 -2.402637 -0.015493 13 6 0 -0.075809 0.768473 -0.874484 14 1 0 0.058279 1.269375 -1.870664 15 6 0 -0.076358 -0.769051 -0.873996 16 1 0 0.057923 -1.270633 -1.869812 17 6 0 -1.386649 1.135088 -0.246284 18 6 0 -1.387649 -1.134481 -0.246084 19 8 0 -1.888737 2.214076 0.023631 20 8 0 -1.890786 -2.212960 0.023891 21 8 0 -2.078497 0.000657 0.184052 22 1 0 3.061805 1.292858 -1.130807 23 1 0 3.060396 -1.296994 -1.129271 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2884686 0.9337957 0.6945890 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 477.7079144012 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.151952799791 A.U. after 13 cycles Convg = 0.2400D-08 -V/T = 0.9968 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 0.011095769 0.002373348 -0.000601270 2 6 -0.004797107 0.008091709 -0.013435722 3 6 -0.004770017 -0.008048700 -0.013484380 4 6 0.011109990 -0.002385625 -0.000617755 5 6 0.008517353 0.002454929 0.006850579 6 1 -0.003778957 -0.003246370 0.002631750 7 1 -0.002128251 -0.000056674 -0.000936394 8 6 0.008488547 -0.002457172 0.006858742 9 1 -0.003765959 0.003255949 0.002624119 10 1 -0.002116811 0.000051528 -0.000929159 11 1 -0.002736322 0.004200766 0.000737172 12 1 -0.002744012 -0.004201237 0.000730618 13 6 -0.015752911 -0.006876708 -0.000665609 14 1 0.005260224 0.007752259 -0.001019055 15 6 -0.015729516 0.006866876 -0.000685368 16 1 0.005260575 -0.007747269 -0.001020456 17 6 0.002152182 -0.007770557 0.008094808 18 6 0.002173622 0.007741299 0.008099322 19 8 0.004505473 0.000346784 -0.001347062 20 8 0.004500922 -0.000346894 -0.001351835 21 8 0.007369282 0.000001454 -0.005555069 22 1 -0.006058535 -0.005441618 0.002505802 23 1 -0.006055541 0.005441921 0.002516222 ------------------------------------------------------------------- Cartesian Forces: Max 0.015752911 RMS 0.005991857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007490531 RMS 0.001299422 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.13D-02 DEPred=-9.88D-03 R= 1.14D+00 SS= 1.41D+00 RLast= 6.59D-01 DXNew= 5.0454D+00 1.9774D+00 Trust test= 1.14D+00 RLast= 6.59D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00980 0.01058 0.01086 0.01204 0.01654 Eigenvalues --- 0.01836 0.02010 0.02398 0.02420 0.02522 Eigenvalues --- 0.02555 0.02722 0.02922 0.03385 0.03535 Eigenvalues --- 0.03707 0.03854 0.04053 0.04135 0.04345 Eigenvalues --- 0.04614 0.04741 0.05095 0.05397 0.05434 Eigenvalues --- 0.05682 0.05716 0.06132 0.06227 0.06684 Eigenvalues --- 0.07059 0.07173 0.07757 0.08148 0.09272 Eigenvalues --- 0.10741 0.10882 0.13616 0.14579 0.15442 Eigenvalues --- 0.16588 0.17378 0.18263 0.20682 0.21482 Eigenvalues --- 0.22436 0.22448 0.22754 0.23815 0.24946 Eigenvalues --- 0.27168 0.27985 0.28457 0.31526 0.31572 Eigenvalues --- 0.34668 0.37230 0.37663 0.42257 0.51680 Eigenvalues --- 0.67918 0.95422 1.00492 RFO step: Lambda=-5.38932606D-03 EMin= 9.80111151D-03 Quartic linear search produced a step of 0.42728. Iteration 1 RMS(Cart)= 0.01894798 RMS(Int)= 0.00087997 Iteration 2 RMS(Cart)= 0.00050139 RMS(Int)= 0.00059476 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00059476 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85278 -0.00277 -0.00322 -0.01417 -0.01678 2.83600 R2 2.53499 0.00749 -0.01124 0.00944 -0.00123 2.53376 R3 4.59900 -0.00283 0.01707 -0.00121 0.01490 4.61391 R4 2.05037 0.00577 -0.00586 0.01857 0.01272 2.06308 R5 2.86625 0.00464 0.00145 0.02049 0.02203 2.88827 R6 2.12770 -0.00268 0.01001 -0.01586 -0.00602 2.12167 R7 2.94443 -0.00139 -0.01568 0.02244 0.00693 2.95136 R8 4.06118 -0.00071 0.02336 0.03147 0.05477 4.11595 R9 4.73990 0.00388 -0.00677 0.04190 0.03448 4.77438 R10 2.85281 -0.00277 -0.00324 -0.01418 -0.01680 2.83600 R11 2.86617 0.00465 0.00141 0.02055 0.02205 2.88823 R12 2.12768 -0.00267 0.01001 -0.01585 -0.00601 2.12167 R13 2.94456 -0.00140 -0.01558 0.02223 0.00682 2.95138 R14 4.06113 -0.00072 0.02348 0.03133 0.05475 4.11588 R15 4.74027 0.00387 -0.00681 0.04173 0.03427 4.77453 R16 4.59940 -0.00283 0.01709 -0.00133 0.01481 4.61421 R17 2.05036 0.00577 -0.00587 0.01858 0.01271 2.06307 R18 2.13655 -0.00168 0.00168 -0.01108 -0.00948 2.12706 R19 2.10943 0.00101 0.00508 0.00118 0.00625 2.11569 R20 2.87237 0.00288 -0.00901 0.01221 0.00340 2.87577 R21 4.74631 0.00111 -0.01426 0.01510 0.00111 4.74742 R22 4.62555 0.00227 0.02637 0.04764 0.07437 4.69992 R23 2.13650 -0.00167 0.00166 -0.01106 -0.00949 2.12701 R24 2.10945 0.00101 0.00509 0.00118 0.00627 2.11572 R25 4.74649 0.00111 -0.01427 0.01504 0.00103 4.74752 R26 4.62722 0.00227 0.02618 0.04747 0.07400 4.70122 R27 4.13276 -0.00118 0.01343 0.02134 0.03494 4.16770 R28 4.13268 -0.00117 0.01339 0.02154 0.03508 4.16777 R29 2.12227 -0.00108 0.01144 -0.01138 0.00023 2.12250 R30 2.90550 0.00352 -0.03138 0.00574 -0.02604 2.87946 R31 2.83292 0.00583 -0.01320 0.02230 0.00987 2.84279 R32 2.12228 -0.00108 0.01144 -0.01139 0.00022 2.12250 R33 2.83289 0.00583 -0.01315 0.02230 0.00993 2.84282 R34 2.30606 0.00119 -0.00572 0.00185 -0.00386 2.30219 R35 2.63938 0.00370 0.00398 0.00330 0.00698 2.64636 R36 2.30605 0.00119 -0.00571 0.00185 -0.00386 2.30219 R37 2.63942 0.00370 0.00396 0.00329 0.00695 2.64637 A1 1.98380 -0.00001 -0.00371 0.00826 0.00448 1.98828 A2 2.10419 -0.00010 0.00061 -0.01342 -0.01199 2.09220 A3 1.61111 -0.00041 -0.00235 -0.00044 -0.00285 1.60826 A4 2.18376 0.00023 0.00662 0.01298 0.01575 2.19951 A5 2.19418 0.00091 0.02194 0.02668 0.04777 2.24195 A6 1.91240 0.00031 -0.00802 0.00050 -0.00792 1.90449 A7 1.97897 -0.00044 -0.01634 0.00255 -0.01448 1.96449 A8 1.61084 0.00028 0.01059 -0.00109 0.01015 1.62099 A9 2.41880 0.00101 0.01443 -0.00648 0.00775 2.42655 A10 1.93882 -0.00059 -0.00299 0.00300 0.00006 1.93888 A11 2.43633 -0.00122 -0.00330 -0.02088 -0.02488 2.41144 A12 1.53734 -0.00141 0.00608 -0.00837 -0.00226 1.53507 A13 1.55293 0.00170 0.01859 0.01829 0.03712 1.59005 A14 1.61974 0.00072 0.01048 0.00843 0.01925 1.63899 A15 0.96202 0.00052 -0.00510 -0.00686 -0.01222 0.94980 A16 1.91215 0.00031 -0.00798 0.00049 -0.00789 1.90426 A17 1.97895 -0.00044 -0.01635 0.00254 -0.01448 1.96446 A18 1.61138 0.00028 0.01055 -0.00111 0.01011 1.62148 A19 2.41878 0.00102 0.01443 -0.00643 0.00780 2.42658 A20 1.93890 -0.00059 -0.00296 0.00297 0.00007 1.93896 A21 2.43638 -0.00122 -0.00335 -0.02081 -0.02487 2.41151 A22 1.53719 -0.00141 0.00606 -0.00835 -0.00226 1.53492 A23 1.55256 0.00170 0.01860 0.01830 0.03712 1.58968 A24 1.62015 0.00071 0.01043 0.00839 0.01916 1.63931 A25 0.96194 0.00052 -0.00511 -0.00682 -0.01219 0.94975 A26 1.98381 -0.00001 -0.00374 0.00827 0.00446 1.98827 A27 1.61107 -0.00040 -0.00238 -0.00035 -0.00279 1.60828 A28 2.18376 0.00023 0.00667 0.01297 0.01577 2.19953 A29 2.10421 -0.00010 0.00061 -0.01342 -0.01199 2.09222 A30 2.19439 0.00091 0.02200 0.02664 0.04779 2.24218 A31 1.86337 0.00086 0.00676 0.01813 0.02500 1.88838 A32 1.93844 -0.00054 -0.02294 -0.00903 -0.03184 1.90661 A33 1.91845 -0.00015 -0.00472 0.00279 -0.00185 1.91660 A34 1.86847 -0.00026 0.00881 0.00334 0.01298 1.88145 A35 1.93260 -0.00010 -0.00133 -0.00744 -0.00892 1.92368 A36 1.52389 0.00101 0.00545 0.01330 0.01907 1.54296 A37 1.94054 0.00021 0.01356 -0.00695 0.00535 1.94589 A38 2.56080 -0.00081 -0.02412 -0.00202 -0.02617 2.53464 A39 1.57459 0.00006 -0.00234 -0.00072 -0.00314 1.57144 A40 1.76490 0.00052 -0.00860 -0.00722 -0.01621 1.74870 A41 1.91832 -0.00015 -0.00468 0.00280 -0.00180 1.91652 A42 1.86352 0.00086 0.00676 0.01812 0.02498 1.88850 A43 1.93832 -0.00054 -0.02298 -0.00897 -0.03182 1.90651 A44 1.93276 -0.00010 -0.00132 -0.00747 -0.00894 1.92382 A45 1.94041 0.00021 0.01353 -0.00693 0.00536 1.94577 A46 1.57399 0.00007 -0.00231 -0.00066 -0.00306 1.57093 A47 1.86856 -0.00025 0.00883 0.00329 0.01294 1.88150 A48 1.52463 0.00100 0.00541 0.01327 0.01901 1.54364 A49 2.56076 -0.00081 -0.02413 -0.00203 -0.02618 2.53457 A50 1.76399 0.00052 -0.00854 -0.00718 -0.01611 1.74789 A51 1.90288 0.00047 0.00146 0.00376 0.00538 1.90826 A52 1.04654 0.00070 -0.00373 -0.00029 -0.00402 1.04253 A53 0.99342 -0.00081 -0.00828 -0.00762 -0.01582 0.97760 A54 1.56633 0.00074 0.01115 0.01078 0.02337 1.58970 A55 1.53038 0.00041 0.00237 0.00039 0.00283 1.53321 A56 2.55561 -0.00015 0.00464 -0.00008 0.00398 2.55959 A57 0.96070 0.00026 0.00223 -0.00152 0.00057 0.96127 A58 2.44101 0.00203 0.02323 0.02013 0.04324 2.48425 A59 1.56754 -0.00007 0.00232 0.00069 0.00309 1.57063 A60 1.54169 -0.00070 0.01149 0.00043 0.01163 1.55332 A61 1.52067 0.00150 0.02279 0.02139 0.04431 1.56498 A62 2.41431 -0.00033 -0.00010 -0.00509 -0.00544 2.40887 A63 1.69441 0.00047 0.00678 0.00680 0.01327 1.70768 A64 2.03347 -0.00116 -0.02750 -0.01913 -0.04624 1.98722 A65 1.94661 -0.00020 -0.00975 -0.00162 -0.01322 1.93339 A66 1.81740 -0.00010 0.00854 0.00068 0.00904 1.82644 A67 1.04673 0.00070 -0.00373 -0.00032 -0.00405 1.04268 A68 0.99350 -0.00081 -0.00827 -0.00766 -0.01584 0.97765 A69 1.53063 0.00041 0.00236 0.00039 0.00281 1.53344 A70 1.56589 0.00074 0.01116 0.01081 0.02340 1.58929 A71 2.55567 -0.00016 0.00467 -0.00010 0.00400 2.55967 A72 1.90275 0.00047 0.00148 0.00376 0.00540 1.90815 A73 0.96072 0.00025 0.00222 -0.00155 0.00054 0.96126 A74 1.56707 -0.00006 0.00234 0.00070 0.00311 1.57019 A75 2.44123 0.00203 0.02319 0.02009 0.04316 2.48439 A76 1.54180 -0.00070 0.01152 0.00044 0.01167 1.55347 A77 2.41420 -0.00033 -0.00007 -0.00511 -0.00545 2.40876 A78 1.52109 0.00150 0.02275 0.02137 0.04425 1.56534 A79 1.69395 0.00047 0.00683 0.00684 0.01336 1.70731 A80 2.03342 -0.00116 -0.02747 -0.01909 -0.04618 1.98724 A81 1.81750 -0.00010 0.00850 0.00067 0.00897 1.82647 A82 1.94671 -0.00019 -0.00975 -0.00162 -0.01323 1.93348 A83 0.89128 0.00032 0.00118 -0.00057 0.00050 0.89178 A84 1.91415 0.00220 0.01444 0.01681 0.03045 1.94460 A85 2.10221 0.00052 0.00035 0.01152 0.01153 2.11374 A86 1.44541 -0.00082 -0.00688 -0.00538 -0.01228 1.43313 A87 1.60105 0.00180 0.01834 0.02096 0.03870 1.63975 A88 1.59297 0.00023 0.00431 0.01532 0.01960 1.61257 A89 2.30324 0.00154 0.00955 0.01323 0.02231 2.32555 A90 1.94294 0.00019 -0.00924 -0.00358 -0.01267 1.93027 A91 2.03332 -0.00162 0.00156 -0.00688 -0.00662 2.02670 A92 0.89146 0.00032 0.00117 -0.00061 0.00045 0.89190 A93 1.91445 0.00219 0.01445 0.01679 0.03044 1.94490 A94 2.10168 0.00052 0.00035 0.01154 0.01154 2.11322 A95 1.44533 -0.00082 -0.00691 -0.00539 -0.01233 1.43300 A96 1.60235 0.00180 0.01831 0.02094 0.03864 1.64099 A97 1.59131 0.00024 0.00434 0.01539 0.01970 1.61101 A98 2.30332 0.00153 0.00954 0.01321 0.02227 2.32560 A99 1.94286 0.00019 -0.00923 -0.00356 -0.01263 1.93022 A100 2.03330 -0.00161 0.00156 -0.00687 -0.00661 2.02670 A101 1.89675 -0.00013 0.00207 0.00974 0.01111 1.90786 D1 -0.98781 0.00003 -0.01535 0.00989 -0.00525 -0.99305 D2 3.11835 0.00088 0.00829 0.00370 0.01096 3.12931 D3 1.54971 -0.00108 -0.01674 -0.01587 -0.03294 1.51677 D4 0.93996 -0.00116 -0.00426 -0.00896 -0.01363 0.92633 D5 2.30764 -0.00083 -0.03638 -0.04362 -0.07841 2.22923 D6 0.13061 0.00002 -0.01274 -0.04981 -0.06220 0.06841 D7 -1.43803 -0.00194 -0.03778 -0.06939 -0.10611 -1.54414 D8 -2.04778 -0.00202 -0.02530 -0.06247 -0.08680 -2.13458 D9 0.00009 0.00000 0.00002 0.00003 0.00005 0.00013 D10 -0.57152 0.00023 0.01298 -0.00359 0.00930 -0.56222 D11 -2.97964 -0.00087 -0.02137 -0.05365 -0.07564 -3.05527 D12 0.57181 -0.00023 -0.01297 0.00364 -0.00924 0.56257 D13 0.00020 0.00000 -0.00001 0.00002 0.00002 0.00022 D14 -2.40791 -0.00109 -0.03436 -0.05003 -0.08492 -2.49283 D15 2.97964 0.00087 0.02129 0.05365 0.07556 3.05520 D16 2.40803 0.00109 0.03426 0.05003 0.08481 2.49285 D17 -0.00008 0.00000 -0.00010 -0.00002 -0.00012 -0.00020 D18 -1.59004 0.00035 -0.00154 -0.00063 -0.00220 -1.59224 D19 -2.73479 0.00007 -0.00868 -0.00145 -0.01013 -2.74492 D20 -0.00032 0.00000 0.00000 -0.00003 -0.00003 -0.00035 D21 2.03373 -0.00121 -0.02828 -0.01967 -0.04721 1.98652 D22 -1.96246 -0.00038 -0.02204 -0.00187 -0.02418 -1.98664 D23 2.29204 -0.00032 -0.02544 -0.04213 -0.06861 2.22343 D24 1.14729 -0.00059 -0.03258 -0.04295 -0.07654 1.07075 D25 -2.40142 -0.00066 -0.02390 -0.04153 -0.06644 -2.46786 D26 -0.36737 -0.00187 -0.05218 -0.06117 -0.11362 -0.48099 D27 1.91962 -0.00104 -0.04594 -0.04337 -0.09059 1.82903 D28 3.04639 0.00020 0.01393 -0.00940 0.00432 3.05070 D29 -1.20565 0.00011 0.01649 0.00033 0.01694 -1.18871 D30 0.94927 -0.00010 0.01410 -0.01279 0.00112 0.95039 D31 -1.03667 -0.00056 -0.01624 -0.00358 -0.01993 -1.05660 D32 0.99448 -0.00065 -0.01368 0.00616 -0.00730 0.98718 D33 -3.13378 -0.00086 -0.01607 -0.00697 -0.02312 3.12628 D34 0.97131 0.00049 0.00996 0.01389 0.02286 0.99417 D35 3.00246 0.00040 0.01253 0.02362 0.03548 3.03795 D36 -1.12580 0.00019 0.01013 0.01050 0.01966 -1.10614 D37 0.57370 -0.00032 -0.00254 0.00219 -0.00016 0.57353 D38 2.60485 -0.00041 0.00002 0.01192 0.01246 2.61731 D39 -1.52341 -0.00062 -0.00237 -0.00121 -0.00336 -1.52677 D40 -2.37236 0.00146 0.00145 0.01898 0.02058 -2.35178 D41 2.58850 0.00077 -0.01154 0.00537 -0.00614 2.58236 D42 -1.26113 0.00157 0.00954 0.03016 0.04009 -1.22104 D43 -0.31366 0.00074 0.00388 0.00554 0.00922 -0.30443 D44 -1.63598 0.00005 -0.00911 -0.00807 -0.01750 -1.65347 D45 0.79758 0.00085 0.01197 0.01672 0.02873 0.82631 D46 1.62408 0.00009 0.00072 0.00807 0.00889 1.63298 D47 0.30176 -0.00060 -0.01227 -0.00554 -0.01783 0.28394 D48 2.73532 0.00020 0.00881 0.01925 0.02840 2.76372 D49 3.13890 0.00171 0.01565 0.02391 0.03973 -3.10455 D50 1.81658 0.00102 0.00266 0.01030 0.01301 1.82959 D51 -2.03305 0.00182 0.02374 0.03510 0.05924 -1.97381 D52 0.98802 -0.00003 0.01530 -0.00996 0.00514 0.99316 D53 -2.30726 0.00083 0.03645 0.04360 0.07846 -2.22881 D54 -3.11825 -0.00088 -0.00826 -0.00381 -0.01104 -3.12929 D55 -0.13035 -0.00002 0.01290 0.04975 0.06228 -0.06807 D56 -1.54978 0.00107 0.01676 0.01575 0.03284 -1.51693 D57 1.43812 0.00193 0.03791 0.06931 0.10616 1.54429 D58 -0.93912 0.00116 0.00421 0.00882 0.01344 -0.92568 D59 2.04878 0.00201 0.02536 0.06238 0.08676 2.13554 D60 -0.95040 0.00010 -0.01403 0.01280 -0.00105 -0.95145 D61 -3.04772 -0.00020 -0.01389 0.00944 -0.00423 -3.05196 D62 1.20418 -0.00011 -0.01645 -0.00025 -0.01680 1.18738 D63 3.13282 0.00086 0.01609 0.00701 0.02317 -3.12719 D64 1.03550 0.00056 0.01623 0.00365 0.01998 1.05548 D65 -0.99578 0.00065 0.01367 -0.00604 0.00742 -0.98837 D66 1.12535 -0.00019 -0.01013 -0.01048 -0.01964 1.10571 D67 -0.97197 -0.00049 -0.00998 -0.01384 -0.02283 -0.99480 D68 -3.00326 -0.00040 -0.01254 -0.02353 -0.03540 -3.03866 D69 1.52208 0.00062 0.00244 0.00129 0.00351 1.52559 D70 -0.57524 0.00032 0.00258 -0.00207 0.00032 -0.57492 D71 -2.60653 0.00041 0.00002 -0.01176 -0.01225 -2.61878 D72 2.37243 -0.00146 -0.00145 -0.01899 -0.02059 2.35184 D73 -2.59009 -0.00077 0.01160 -0.00534 0.00623 -2.58386 D74 1.25926 -0.00157 -0.00949 -0.03014 -0.04001 1.21925 D75 0.31434 -0.00074 -0.00390 -0.00561 -0.00931 0.30503 D76 1.63501 -0.00005 0.00915 0.00804 0.01751 1.65252 D77 -0.79883 -0.00085 -0.01194 -0.01675 -0.02873 -0.82756 D78 -1.62346 -0.00009 -0.00078 -0.00810 -0.00898 -1.63245 D79 -0.30280 0.00060 0.01227 0.00555 0.01783 -0.28496 D80 -2.73663 -0.00020 -0.00882 -0.01925 -0.02841 -2.76504 D81 -3.13754 -0.00171 -0.01573 -0.02398 -0.03988 3.10576 D82 -1.81687 -0.00102 -0.00268 -0.01033 -0.01306 -1.82994 D83 2.03248 -0.00182 -0.02377 -0.03513 -0.05930 1.97317 D84 1.59009 -0.00035 0.00152 0.00055 0.00210 1.59220 D85 2.73492 -0.00007 0.00867 0.00138 0.01005 2.74497 D86 -2.03440 0.00121 0.02832 0.01964 0.04721 -1.98719 D87 -0.00032 0.00000 0.00000 -0.00003 -0.00003 -0.00035 D88 1.96120 0.00038 0.02212 0.00185 0.02424 1.98544 D89 -2.29184 0.00032 0.02551 0.04212 0.06867 -2.22317 D90 -1.14702 0.00059 0.03266 0.04295 0.07662 -1.07039 D91 0.36685 0.00187 0.05230 0.06121 0.11378 0.48064 D92 2.40094 0.00066 0.02399 0.04154 0.06654 2.46748 D93 -1.92073 0.00104 0.04611 0.04342 0.09081 -1.82992 D94 -0.60223 0.00008 0.00886 -0.00016 0.00823 -0.59400 D95 -2.67946 0.00040 0.02753 -0.00074 0.02553 -2.65392 D96 1.48576 0.00036 0.00653 0.01004 0.01612 1.50188 D97 -0.07133 -0.00010 0.00689 0.00538 0.01198 -0.05935 D98 0.00075 0.00000 -0.00006 0.00001 -0.00005 0.00071 D99 2.05556 0.00090 0.00456 0.01949 0.02410 2.07966 D100 -2.15261 0.00065 0.02308 0.01426 0.03792 -2.11469 D101 0.53292 -0.00020 -0.00036 0.00543 0.00484 0.53776 D102 -2.05385 -0.00090 -0.00466 -0.01949 -0.02421 -2.07806 D103 0.00095 0.00000 -0.00004 -0.00002 -0.00006 0.00090 D104 2.07597 -0.00025 0.01849 -0.00524 0.01376 2.08973 D105 -1.52169 -0.00110 -0.00496 -0.01407 -0.01932 -1.54101 D106 2.15445 -0.00065 -0.02316 -0.01434 -0.03808 2.11637 D107 -2.07393 0.00025 -0.01855 0.00514 -0.01393 -2.08786 D108 0.00109 0.00000 -0.00002 -0.00009 -0.00011 0.00097 D109 2.68661 -0.00085 -0.02347 -0.00892 -0.03319 2.65342 D110 -0.53178 0.00020 0.00030 -0.00544 -0.00491 -0.53669 D111 1.52303 0.00110 0.00492 0.01404 0.01924 1.54227 D112 -2.68514 0.00085 0.02344 0.00882 0.03306 -2.65208 D113 0.00039 0.00000 -0.00001 -0.00001 -0.00002 0.00036 D114 -2.82444 0.00040 0.00004 -0.00753 -0.00765 -2.83209 D115 -1.62736 -0.00107 -0.00923 -0.01654 -0.02582 -1.65318 D116 1.93220 -0.00012 -0.00127 -0.00757 -0.00900 1.92320 D117 -2.02137 -0.00018 -0.02318 -0.02047 -0.04519 -2.06655 D118 0.11448 -0.00003 -0.00947 -0.00821 -0.01780 0.09668 D119 -0.77158 0.00100 0.00942 0.02009 0.02934 -0.74224 D120 0.42550 -0.00047 0.00015 0.01108 0.01117 0.43667 D121 -2.29813 0.00048 0.00812 0.02005 0.02799 -2.27014 D122 0.03149 0.00042 -0.01379 0.00715 -0.00820 0.02329 D123 2.16734 0.00057 -0.00009 0.01941 0.01919 2.18652 D124 1.52592 0.00052 0.00131 0.00006 0.00138 1.52730 D125 2.72299 -0.00095 -0.00796 -0.00895 -0.01679 2.70620 D126 -0.00063 0.00000 0.00001 0.00002 0.00003 -0.00060 D127 2.32899 -0.00006 -0.02190 -0.01288 -0.03616 2.29283 D128 -1.81835 0.00009 -0.00819 -0.00062 -0.00877 -1.82712 D129 0.43521 0.00008 -0.00645 -0.00299 -0.00915 0.42606 D130 0.12051 -0.00003 -0.01128 -0.00952 -0.02038 0.10013 D131 2.42606 0.00132 -0.00373 0.00125 -0.00237 2.42368 D132 -1.82275 -0.00022 -0.00168 -0.00412 -0.00529 -1.82804 D133 0.60356 -0.00008 -0.00888 0.00004 -0.00837 0.59519 D134 -1.48446 -0.00036 -0.00659 -0.01014 -0.01630 -1.50075 D135 2.68076 -0.00040 -0.02758 0.00066 -0.02568 2.65509 D136 0.07226 0.00010 -0.00694 -0.00543 -0.01208 0.06018 D137 -1.52663 -0.00052 -0.00131 -0.00003 -0.00135 -1.52798 D138 -2.72372 0.00095 0.00798 0.00896 0.01682 -2.70689 D139 -2.33085 0.00006 0.02194 0.01294 0.03626 -2.29459 D140 -0.00063 0.00000 0.00001 0.00002 0.00003 -0.00060 D141 1.81697 -0.00009 0.00827 0.00068 0.00891 1.82588 D142 2.82354 -0.00040 -0.00004 0.00760 0.00771 2.83126 D143 1.62646 0.00107 0.00925 0.01659 0.02588 1.65234 D144 2.01932 0.00018 0.02321 0.02057 0.04532 2.06464 D145 -1.93365 0.00012 0.00128 0.00765 0.00909 -1.92455 D146 -0.11604 0.00003 0.00954 0.00831 0.01797 -0.09808 D147 0.76928 -0.00100 -0.00932 -0.01988 -0.02903 0.74025 D148 -0.42781 0.00047 -0.00002 -0.01088 -0.01086 -0.43867 D149 -0.03494 -0.00042 0.01393 -0.00691 0.00858 -0.02636 D150 2.29528 -0.00048 -0.00799 -0.01983 -0.02765 2.26763 D151 -2.17031 -0.00057 0.00027 -0.01917 -0.01877 -2.18908 D152 -0.43610 -0.00008 0.00646 0.00307 0.00924 -0.42686 D153 -0.12210 0.00004 0.01136 0.00963 0.02056 -0.10153 D154 -2.42774 -0.00132 0.00381 -0.00115 0.00255 -2.42520 D155 1.82103 0.00022 0.00173 0.00422 0.00545 1.82648 D156 -0.53232 0.00041 0.00795 0.00547 0.01329 -0.51903 D157 0.00055 0.00000 -0.00001 0.00000 0.00000 0.00055 D158 0.51411 0.00111 0.00415 0.00512 0.00916 0.52327 D159 -0.00988 -0.00002 -0.00700 -0.00261 -0.00932 -0.01920 D160 -2.07758 -0.00068 -0.00787 -0.00783 -0.01594 -2.09352 D161 2.05406 0.00037 0.01641 0.00574 0.02193 2.07600 D162 0.00017 0.00000 0.00000 0.00002 0.00002 0.00019 D163 0.53305 -0.00040 -0.00796 -0.00545 -0.01328 0.51976 D164 1.04660 0.00071 -0.00381 -0.00033 -0.00412 1.04249 D165 0.52262 -0.00042 -0.01495 -0.00805 -0.02260 0.50002 D166 -1.54508 -0.00109 -0.01583 -0.01328 -0.02922 -1.57431 D167 2.58656 -0.00003 0.00846 0.00029 0.00865 2.59521 D168 -1.04605 -0.00071 0.00380 0.00033 0.00411 -1.04193 D169 -0.51317 -0.00111 -0.00416 -0.00513 -0.00919 -0.52236 D170 0.00038 0.00000 -0.00001 -0.00001 -0.00002 0.00036 D171 -0.52360 -0.00113 -0.01115 -0.00774 -0.01850 -0.54211 D172 -2.59130 -0.00180 -0.01202 -0.01296 -0.02513 -2.61643 D173 1.54034 -0.00074 0.01226 0.00061 0.01275 1.55309 D174 -0.52130 0.00042 0.01494 0.00805 0.02258 -0.49872 D175 0.01157 0.00002 0.00698 0.00258 0.00928 0.02085 D176 0.52513 0.00113 0.01113 0.00770 0.01845 0.54358 D177 0.00114 0.00000 -0.00001 -0.00003 -0.00004 0.00111 D178 -2.06656 -0.00067 -0.00089 -0.00525 -0.00666 -2.07322 D179 2.06509 0.00039 0.02340 0.00832 0.03122 2.09630 D180 1.54581 0.00109 0.01582 0.01329 0.02923 1.57504 D181 2.07868 0.00069 0.00786 0.00783 0.01593 2.09461 D182 2.59224 0.00180 0.01201 0.01294 0.02510 2.61733 D183 2.06825 0.00067 0.00087 0.00522 0.00661 2.07486 D184 0.00055 0.00000 -0.00001 0.00000 -0.00001 0.00054 D185 -2.15099 0.00106 0.02428 0.01356 0.03787 -2.11313 D186 -2.58601 0.00003 -0.00844 -0.00028 -0.00862 -2.59463 D187 -2.05314 -0.00037 -0.01640 -0.00574 -0.02192 -2.07505 D188 -1.53958 0.00074 -0.01224 -0.00062 -0.01275 -1.55233 D189 -2.06356 -0.00039 -0.02339 -0.00835 -0.03124 -2.09480 D190 2.15192 -0.00106 -0.02426 -0.01357 -0.03786 2.11406 D191 0.00038 0.00000 0.00002 -0.00001 0.00002 0.00040 D192 -0.26563 -0.00083 -0.02146 -0.00565 -0.02701 -0.29264 D193 1.23274 0.00057 -0.00481 0.01539 0.01058 1.24332 D194 -1.81121 -0.00074 -0.02454 -0.02060 -0.04520 -1.85641 D195 0.05385 -0.00008 -0.00465 -0.00461 -0.00913 0.04472 D196 1.55223 0.00133 0.01199 0.01644 0.02846 1.58069 D197 -1.49173 0.00002 -0.00774 -0.01955 -0.02732 -1.51904 D198 -0.89672 -0.00016 -0.00799 -0.00229 -0.01015 -0.90688 D199 0.60165 0.00125 0.00865 0.01875 0.02744 0.62909 D200 -2.44230 -0.00006 -0.01107 -0.01723 -0.02835 -2.47064 D201 -2.46226 -0.00194 -0.03446 -0.02791 -0.06140 -2.52366 D202 -0.96388 -0.00053 -0.01781 -0.00687 -0.02381 -0.98770 D203 2.27535 -0.00184 -0.03754 -0.04286 -0.07959 2.19575 D204 1.61396 -0.00032 0.00012 -0.00381 -0.00318 1.61078 D205 3.11233 0.00109 0.01676 0.01723 0.03441 -3.13644 D206 0.06838 -0.00022 -0.00297 -0.01875 -0.02137 0.04701 D207 0.26749 0.00083 0.02134 0.00554 0.02678 0.29427 D208 -1.23256 -0.00057 0.00475 -0.01547 -0.01072 -1.24329 D209 1.81125 0.00074 0.02444 0.02056 0.04507 1.85631 D210 -0.05315 0.00007 0.00462 0.00455 0.00905 -0.04410 D211 -1.55320 -0.00133 -0.01196 -0.01646 -0.02846 -1.58165 D212 1.49061 -0.00002 0.00773 0.01957 0.02733 1.51795 D213 0.89753 0.00015 0.00795 0.00221 0.01003 0.90756 D214 -0.60252 -0.00125 -0.00863 -0.01881 -0.02747 -0.62999 D215 2.44129 0.00006 0.01106 0.01722 0.02832 2.46961 D216 -1.61280 0.00031 -0.00018 0.00375 0.00306 -1.60974 D217 -3.11285 -0.00109 -0.01676 -0.01727 -0.03444 3.13589 D218 -0.06904 0.00022 0.00293 0.01876 0.02135 -0.04769 D219 2.46335 0.00193 0.03441 0.02782 0.06126 2.52461 D220 0.96330 0.00053 0.01782 0.00680 0.02375 0.98706 D221 -2.27607 0.00184 0.03751 0.04284 0.07954 -2.19653 D222 -0.78654 0.00148 0.01530 0.03550 0.05086 -0.73568 D223 -1.55915 0.00117 0.01040 0.03026 0.04065 -1.51850 D224 -0.11432 0.00038 0.00501 0.03057 0.03521 -0.07911 D225 3.10836 -0.00089 -0.01226 -0.00053 -0.01192 3.09644 D226 0.78690 -0.00148 -0.01531 -0.03546 -0.05083 0.73607 D227 1.55868 -0.00117 -0.01039 -0.03024 -0.04062 1.51805 D228 0.11458 -0.00038 -0.00500 -0.03057 -0.03520 0.07938 D229 -3.10821 0.00089 0.01224 0.00056 0.01193 -3.09628 Item Value Threshold Converged? Maximum Force 0.007491 0.000450 NO RMS Force 0.001299 0.000300 NO Maximum Displacement 0.115301 0.001800 NO RMS Displacement 0.018966 0.001200 NO Predicted change in Energy=-4.285147D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.278116 0.671408 -0.668633 2 6 0 -1.071382 1.279075 -0.015357 3 6 0 -1.072292 -1.278709 -0.016901 4 6 0 -2.278553 -0.669401 -0.669531 5 6 0 -0.963556 0.760120 1.418201 6 1 0 -0.004349 1.148156 1.861268 7 1 0 -1.810975 1.170583 2.023878 8 6 0 -0.964700 -0.761671 1.417342 9 1 0 -0.006549 -1.151792 1.860793 10 1 0 -1.813379 -1.171420 2.021770 11 1 0 -1.090061 -2.401035 -0.041578 12 1 0 -1.088417 2.401448 -0.038496 13 6 0 0.156089 -0.761579 -0.831078 14 1 0 0.092157 -1.215549 -1.856436 15 6 0 0.156390 0.762168 -0.830574 16 1 0 0.092085 1.216854 -1.855586 17 6 0 1.446633 -1.142449 -0.158419 18 6 0 1.447351 1.142142 -0.158174 19 8 0 1.965618 -2.212277 0.106724 20 8 0 1.967097 2.211578 0.107043 21 8 0 2.134643 -0.000418 0.269960 22 1 0 -3.016203 -1.310909 -1.155549 23 1 0 -3.015268 1.314029 -1.153954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500745 0.000000 3 C 2.383636 2.557784 0.000000 4 C 1.340810 2.383645 1.500748 0.000000 5 C 2.467957 1.528408 2.495629 2.851556 0.000000 6 H 3.434779 2.162735 3.249261 3.857520 1.125593 7 H 2.777952 2.171923 3.272532 3.295243 1.119573 8 C 2.851328 2.495726 1.528384 2.467744 1.521791 9 H 3.857729 3.250065 2.162788 3.434711 2.183382 10 H 3.293974 3.271907 2.171843 2.776960 2.194844 11 H 3.353294 3.680251 1.122738 2.192121 3.484230 12 H 2.192144 1.122741 3.680256 3.353318 2.198071 13 C 2.829345 2.517211 1.561803 2.441736 2.937419 14 H 3.254179 3.311577 2.178031 2.706896 3.967499 15 C 2.441574 1.561793 2.517320 2.829182 2.512225 16 H 2.706330 2.178066 3.311249 3.253400 3.469967 17 C 4.174224 3.496376 2.526574 3.789725 3.451740 18 C 3.789626 2.526493 3.497010 4.174391 2.905749 19 O 5.189036 4.629018 3.180524 4.582142 4.374378 20 O 4.582099 3.180708 4.629833 5.189282 3.523436 21 O 4.561222 3.463684 3.464210 4.561412 3.390533 22 H 2.170586 3.433713 2.253074 1.091730 3.889307 23 H 1.091737 2.253068 3.433705 2.170578 3.336513 6 7 8 9 10 6 H 0.000000 7 H 1.814068 0.000000 8 C 2.183297 2.194920 0.000000 9 H 2.299949 2.945501 1.125565 0.000000 10 H 2.945978 2.342006 1.119592 1.814093 0.000000 11 H 4.170894 4.188351 2.198108 2.520639 2.508495 12 H 2.520922 2.508088 3.484263 4.171720 4.187559 13 C 3.304778 3.969051 2.512281 2.724865 3.490776 14 H 4.406556 4.936839 3.469952 3.719085 4.321284 15 C 2.724122 3.490735 2.938036 3.306546 3.969209 16 H 3.718740 4.321345 3.967797 4.408139 4.936450 17 C 3.381029 4.552422 2.905604 2.487779 3.921956 18 C 2.487090 3.921588 3.453222 3.384108 4.553800 19 O 4.272201 5.420506 3.522604 2.844439 4.362523 20 O 2.845131 4.362540 4.376360 4.275883 5.422440 21 O 2.902890 4.473855 3.391448 2.905360 4.475150 22 H 4.921327 4.209411 3.336180 4.263995 3.400235 23 H 4.264354 3.401399 3.889077 4.921520 4.207994 11 12 13 14 15 11 H 0.000000 12 H 4.802484 0.000000 13 C 2.205451 3.490232 0.000000 14 H 2.469154 4.216792 1.123180 0.000000 15 C 3.490273 2.205487 1.523747 2.228874 0.000000 16 H 4.216303 2.469548 2.228881 2.432403 1.123176 17 C 2.834167 4.358907 1.504339 2.173294 2.396682 18 C 4.359605 2.833778 2.396729 3.206143 1.504355 19 O 3.065094 5.534860 2.501678 2.890902 3.605434 20 O 5.535747 3.064866 3.605480 4.372167 2.501715 21 O 4.032212 4.031405 2.388792 3.189020 2.388765 22 H 2.477767 4.329638 3.235812 3.187826 3.803762 23 H 4.329607 2.477797 3.803932 4.067964 3.235512 16 17 18 19 20 16 H 0.000000 17 C 3.206476 0.000000 18 C 2.173370 2.284591 0.000000 19 O 4.372611 1.218268 3.404540 0.000000 20 O 2.890858 3.404534 1.218265 4.423855 0.000000 21 O 3.189317 1.400394 1.400397 2.224305 2.224306 22 H 4.067074 4.575975 5.189945 5.217695 6.231800 23 H 3.187063 5.189791 4.575597 6.231642 5.217247 21 22 23 21 O 0.000000 22 H 5.502788 0.000000 23 H 5.502443 2.624939 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 2.343242 -0.671635 -0.627859 2 6 0 1.118216 -1.279201 -0.009469 3 6 0 1.119412 1.278582 -0.010918 4 6 0 2.343832 0.669175 -0.628708 5 6 0 0.969379 -0.760270 1.420422 6 1 0 -0.002176 -1.148225 1.835793 7 1 0 1.799043 -1.170829 2.050138 8 6 0 0.970690 0.761521 1.419636 9 1 0 0.000256 1.151723 1.835442 10 1 0 1.801729 1.171174 2.048161 11 1 0 1.137988 2.400907 -0.035046 12 1 0 1.135801 -2.401576 -0.032139 13 6 0 -0.085168 0.761589 -0.859996 14 1 0 0.008181 1.215577 -1.883087 15 6 0 -0.085628 -0.762158 -0.859541 16 1 0 0.007998 -1.216826 -1.882300 17 6 0 -1.394432 1.142567 -0.224607 18 6 0 -1.395374 -1.142024 -0.224443 19 8 0 -1.920705 2.212437 0.025573 20 8 0 -1.922613 -2.211417 0.025733 21 8 0 -2.094551 0.000591 0.183838 22 1 0 3.095175 1.310624 -1.093359 23 1 0 3.093946 -1.314315 -1.091861 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2912866 0.9198271 0.6862318 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.6694155108 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.156856742354 A.U. after 12 cycles Convg = 0.9800D-08 -V/T = 0.9967 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 0.002071436 0.003767713 -0.002744109 2 6 0.005891561 0.004966156 -0.007402313 3 6 0.005902008 -0.004958707 -0.007420446 4 6 0.002072154 -0.003760520 -0.002744504 5 6 0.002217285 0.002526484 0.000856092 6 1 -0.002507830 -0.000960165 0.001252888 7 1 0.000360599 -0.001562716 -0.000098689 8 6 0.002188404 -0.002520412 0.000863731 9 1 -0.002495560 0.000967354 0.001248112 10 1 0.000374671 0.001554800 -0.000092566 11 1 0.000022760 0.002892194 0.000521104 12 1 0.000019599 -0.002894955 0.000510829 13 6 -0.014972509 -0.017967594 0.002241019 14 1 0.002886002 0.003353301 0.000857077 15 6 -0.014940007 0.017971838 0.002263223 16 1 0.002888136 -0.003352058 0.000857035 17 6 0.001260464 0.002327080 0.004223925 18 6 0.001246021 -0.002345766 0.004222707 19 8 0.002905804 -0.002325540 -0.000158615 20 8 0.002904722 0.002326188 -0.000161938 21 8 0.004401500 -0.000002065 -0.003734991 22 1 -0.002348200 -0.001084279 0.002314964 23 1 -0.002349018 0.001081667 0.002325465 ------------------------------------------------------------------- Cartesian Forces: Max 0.017971838 RMS 0.004850525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008453610 RMS 0.000978051 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 9 DE= -4.90D-03 DEPred=-4.29D-03 R= 1.14D+00 SS= 1.41D+00 RLast= 5.85D-01 DXNew= 5.0454D+00 1.7559D+00 Trust test= 1.14D+00 RLast= 5.85D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00770 0.00970 0.01033 0.01245 0.01621 Eigenvalues --- 0.01743 0.02048 0.02349 0.02372 0.02455 Eigenvalues --- 0.02508 0.02640 0.02855 0.03491 0.03508 Eigenvalues --- 0.03844 0.03913 0.03988 0.04143 0.04380 Eigenvalues --- 0.04560 0.04743 0.05228 0.05368 0.05554 Eigenvalues --- 0.05780 0.05812 0.06123 0.06173 0.06623 Eigenvalues --- 0.07140 0.07408 0.07966 0.08455 0.09232 Eigenvalues --- 0.10724 0.10880 0.13701 0.14180 0.15384 Eigenvalues --- 0.16690 0.17551 0.18442 0.20601 0.21475 Eigenvalues --- 0.22090 0.22361 0.23135 0.23845 0.24919 Eigenvalues --- 0.27253 0.28115 0.28494 0.31572 0.31652 Eigenvalues --- 0.34606 0.37230 0.37670 0.42332 0.51670 Eigenvalues --- 0.65637 0.95422 1.00212 RFO step: Lambda=-3.27440592D-03 EMin= 7.69830379D-03 Quartic linear search produced a step of 0.51442. Iteration 1 RMS(Cart)= 0.01644266 RMS(Int)= 0.00090123 Iteration 2 RMS(Cart)= 0.00050430 RMS(Int)= 0.00063065 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00063065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83600 0.00132 -0.00863 0.01935 0.01117 2.84717 R2 2.53376 0.00761 -0.00063 0.00373 0.00380 2.53756 R3 4.61391 -0.00101 0.00767 -0.01094 -0.00411 4.60979 R4 2.06308 0.00119 0.00654 -0.00432 0.00222 2.06531 R5 2.88827 0.00185 0.01133 0.00488 0.01598 2.90426 R6 2.12167 -0.00118 -0.00310 0.00079 -0.00248 2.11920 R7 2.95136 -0.00279 0.00356 -0.06893 -0.06500 2.88636 R8 4.11595 -0.00191 0.02817 -0.04065 -0.01255 4.10339 R9 4.77438 0.00125 0.01774 -0.02033 -0.00307 4.77131 R10 2.83600 0.00132 -0.00864 0.01937 0.01118 2.84719 R11 2.88823 0.00186 0.01134 0.00489 0.01601 2.90423 R12 2.12167 -0.00118 -0.00309 0.00081 -0.00245 2.11921 R13 2.95138 -0.00279 0.00351 -0.06882 -0.06496 2.88642 R14 4.11588 -0.00191 0.02816 -0.04054 -0.01245 4.10343 R15 4.77453 0.00125 0.01763 -0.02026 -0.00312 4.77142 R16 4.61421 -0.00101 0.00762 -0.01092 -0.00414 4.61007 R17 2.06307 0.00119 0.00654 -0.00431 0.00223 2.06530 R18 2.12706 -0.00085 -0.00488 -0.00273 -0.00768 2.11938 R19 2.11569 -0.00090 0.00322 -0.00744 -0.00423 2.11146 R20 2.87577 0.00293 0.00175 0.00150 0.00349 2.87926 R21 4.74742 -0.00100 0.00057 -0.04669 -0.04574 4.70168 R22 4.69992 0.00111 0.03826 0.01328 0.05193 4.75185 R23 2.12701 -0.00084 -0.00488 -0.00270 -0.00766 2.11935 R24 2.11572 -0.00090 0.00322 -0.00746 -0.00424 2.11148 R25 4.74752 -0.00100 0.00053 -0.04668 -0.04576 4.70176 R26 4.70122 0.00110 0.03807 0.01316 0.05162 4.75284 R27 4.16770 -0.00224 0.01797 -0.04721 -0.02924 4.13846 R28 4.16777 -0.00224 0.01805 -0.04735 -0.02930 4.13847 R29 2.12250 -0.00056 0.00012 0.00339 0.00361 2.12611 R30 2.87946 0.00845 -0.01339 0.03364 0.01953 2.89900 R31 2.84279 0.00317 0.00508 0.00937 0.01505 2.85784 R32 2.12250 -0.00057 0.00011 0.00337 0.00358 2.12608 R33 2.84282 0.00316 0.00511 0.00932 0.01503 2.85785 R34 2.30219 0.00325 -0.00199 0.00193 -0.00006 2.30213 R35 2.64636 0.00257 0.00359 -0.00446 -0.00106 2.64530 R36 2.30219 0.00325 -0.00199 0.00192 -0.00006 2.30212 R37 2.64637 0.00258 0.00358 -0.00445 -0.00106 2.64531 A1 1.98828 -0.00029 0.00231 -0.00301 -0.00088 1.98740 A2 2.09220 0.00041 -0.00617 -0.00054 -0.00488 2.08732 A3 1.60826 0.00010 -0.00146 0.00335 0.00174 1.61000 A4 2.19951 -0.00007 0.00810 0.00577 0.00882 2.20833 A5 2.24195 0.00071 0.02458 0.02545 0.04871 2.29066 A6 1.90449 -0.00036 -0.00407 -0.01894 -0.02299 1.88149 A7 1.96449 -0.00033 -0.00745 -0.00324 -0.01134 1.95315 A8 1.62099 0.00015 0.00522 0.01353 0.01895 1.63995 A9 2.42655 0.00048 0.00399 0.01652 0.02002 2.44658 A10 1.93888 -0.00005 0.00003 -0.00550 -0.00547 1.93341 A11 2.41144 -0.00012 -0.01280 0.00827 -0.00513 2.40631 A12 1.53507 -0.00036 -0.00116 0.00531 0.00429 1.53937 A13 1.59005 0.00069 0.01909 0.00883 0.02804 1.61809 A14 1.63899 0.00059 0.00990 0.00481 0.01491 1.65390 A15 0.94980 0.00043 -0.00629 0.00519 -0.00156 0.94825 A16 1.90426 -0.00036 -0.00406 -0.01892 -0.02296 1.88130 A17 1.96446 -0.00033 -0.00745 -0.00321 -0.01132 1.95314 A18 1.62148 0.00015 0.00520 0.01350 0.01890 1.64038 A19 2.42658 0.00048 0.00401 0.01649 0.02002 2.44660 A20 1.93896 -0.00005 0.00004 -0.00549 -0.00545 1.93351 A21 2.41151 -0.00011 -0.01279 0.00822 -0.00518 2.40633 A22 1.53492 -0.00036 -0.00116 0.00529 0.00427 1.53920 A23 1.58968 0.00069 0.01909 0.00886 0.02807 1.61775 A24 1.63931 0.00059 0.00986 0.00479 0.01485 1.65415 A25 0.94975 0.00043 -0.00627 0.00518 -0.00155 0.94820 A26 1.98827 -0.00029 0.00229 -0.00300 -0.00089 1.98738 A27 1.60828 0.00010 -0.00144 0.00332 0.00174 1.61001 A28 2.19953 -0.00007 0.00811 0.00574 0.00880 2.20833 A29 2.09222 0.00041 -0.00617 -0.00053 -0.00487 2.08735 A30 2.24218 0.00071 0.02459 0.02543 0.04870 2.29088 A31 1.88838 0.00007 0.01286 0.00158 0.01452 1.90290 A32 1.90661 0.00031 -0.01638 0.00519 -0.01118 1.89543 A33 1.91660 0.00055 -0.00095 -0.00017 -0.00112 1.91548 A34 1.88145 -0.00019 0.00668 0.00246 0.00977 1.89123 A35 1.92368 -0.00033 -0.00459 -0.00279 -0.00758 1.91610 A36 1.54296 0.00051 0.00981 0.00882 0.01886 1.56182 A37 1.94589 -0.00041 0.00275 -0.00594 -0.00382 1.94208 A38 2.53464 -0.00018 -0.01346 -0.00497 -0.01869 2.51595 A39 1.57144 0.00058 -0.00162 0.00339 0.00169 1.57313 A40 1.74870 0.00028 -0.00834 -0.00689 -0.01547 1.73323 A41 1.91652 0.00055 -0.00093 -0.00018 -0.00110 1.91541 A42 1.88850 0.00007 0.01285 0.00159 0.01452 1.90302 A43 1.90651 0.00031 -0.01637 0.00519 -0.01116 1.89535 A44 1.92382 -0.00033 -0.00460 -0.00281 -0.00761 1.91621 A45 1.94577 -0.00041 0.00276 -0.00589 -0.00376 1.94200 A46 1.57093 0.00058 -0.00157 0.00339 0.00173 1.57266 A47 1.88150 -0.00019 0.00666 0.00243 0.00972 1.89122 A48 1.54364 0.00051 0.00978 0.00877 0.01878 1.56242 A49 2.53457 -0.00018 -0.01347 -0.00495 -0.01868 2.51589 A50 1.74789 0.00028 -0.00828 -0.00683 -0.01535 1.73253 A51 1.90826 0.00010 0.00277 0.00284 0.00583 1.91409 A52 1.04253 0.00074 -0.00207 0.00437 0.00227 1.04480 A53 0.97760 0.00032 -0.00814 0.00975 0.00160 0.97920 A54 1.58970 0.00037 0.01202 0.00888 0.02172 1.61142 A55 1.53321 -0.00010 0.00145 -0.00332 -0.00173 1.53148 A56 2.55959 0.00100 0.00205 0.02005 0.02174 2.58132 A57 0.96127 0.00052 0.00029 0.01034 0.01057 0.97184 A58 2.48425 0.00129 0.02224 0.01953 0.04175 2.52600 A59 1.57063 -0.00058 0.00159 -0.00340 -0.00173 1.56890 A60 1.55332 0.00014 0.00598 0.01371 0.01939 1.57271 A61 1.56498 0.00068 0.02279 0.01128 0.03414 1.59912 A62 2.40887 -0.00005 -0.00280 0.00760 0.00476 2.41364 A63 1.70768 0.00073 0.00682 0.01141 0.01793 1.72561 A64 1.98722 -0.00010 -0.02379 -0.01296 -0.03641 1.95082 A65 1.93339 -0.00040 -0.00680 -0.01134 -0.02004 1.91336 A66 1.82644 -0.00083 0.00465 -0.00754 -0.00310 1.82334 A67 1.04268 0.00074 -0.00208 0.00437 0.00225 1.04493 A68 0.97765 0.00032 -0.00815 0.00974 0.00159 0.97924 A69 1.53344 -0.00010 0.00145 -0.00334 -0.00175 1.53169 A70 1.58929 0.00037 0.01204 0.00888 0.02174 1.61102 A71 2.55967 0.00100 0.00206 0.02008 0.02177 2.58144 A72 1.90815 0.00010 0.00278 0.00283 0.00583 1.91398 A73 0.96126 0.00051 0.00028 0.01034 0.01055 0.97182 A74 1.57019 -0.00058 0.00160 -0.00338 -0.00169 1.56850 A75 2.48439 0.00129 0.02220 0.01952 0.04169 2.52609 A76 1.55347 0.00013 0.00600 0.01372 0.01942 1.57288 A77 2.40876 -0.00005 -0.00280 0.00760 0.00476 2.41352 A78 1.56534 0.00068 0.02276 0.01126 0.03409 1.59943 A79 1.70731 0.00073 0.00687 0.01145 0.01802 1.72533 A80 1.98724 -0.00010 -0.02376 -0.01297 -0.03639 1.95085 A81 1.82647 -0.00083 0.00461 -0.00755 -0.00314 1.82333 A82 1.93348 -0.00040 -0.00680 -0.01133 -0.02003 1.91345 A83 0.89178 0.00002 0.00026 0.00189 0.00197 0.89376 A84 1.94460 0.00104 0.01566 0.00954 0.02451 1.96912 A85 2.11374 0.00026 0.00593 0.00913 0.01444 2.12818 A86 1.43313 -0.00098 -0.00632 -0.01610 -0.02224 1.41089 A87 1.63975 0.00105 0.01991 0.01404 0.03351 1.67326 A88 1.61257 0.00023 0.01008 0.01189 0.02181 1.63438 A89 2.32555 0.00028 0.01148 -0.00396 0.00729 2.33284 A90 1.93027 0.00042 -0.00652 0.00645 0.00020 1.93047 A91 2.02670 -0.00070 -0.00340 -0.00215 -0.00683 2.01987 A92 0.89190 0.00002 0.00023 0.00187 0.00193 0.89383 A93 1.94490 0.00104 0.01566 0.00954 0.02451 1.96941 A94 2.11322 0.00026 0.00594 0.00915 0.01448 2.12770 A95 1.43300 -0.00098 -0.00634 -0.01610 -0.02226 1.41074 A96 1.64099 0.00105 0.01988 0.01401 0.03346 1.67444 A97 1.61101 0.00024 0.01014 0.01197 0.02193 1.63294 A98 2.32560 0.00028 0.01146 -0.00398 0.00725 2.33284 A99 1.93022 0.00043 -0.00650 0.00647 0.00024 1.93046 A100 2.02670 -0.00070 -0.00340 -0.00215 -0.00682 2.01988 A101 1.90786 0.00084 0.00571 0.00270 0.00761 1.91547 D1 -0.99305 0.00023 -0.00270 -0.01666 -0.01905 -1.01210 D2 3.12931 0.00079 0.00564 0.00654 0.01157 3.14088 D3 1.51677 0.00000 -0.01695 -0.00848 -0.02569 1.49108 D4 0.92633 -0.00050 -0.00701 -0.02012 -0.02755 0.89877 D5 2.22923 -0.00040 -0.04034 -0.04496 -0.08357 2.14566 D6 0.06841 0.00015 -0.03200 -0.02176 -0.05295 0.01546 D7 -1.54414 -0.00064 -0.05458 -0.03678 -0.09021 -1.63435 D8 -2.13458 -0.00114 -0.04465 -0.04842 -0.09207 -2.22665 D9 0.00013 0.00000 0.00002 0.00000 0.00003 0.00016 D10 -0.56222 0.00049 0.00478 0.02090 0.02537 -0.53686 D11 -3.05527 -0.00071 -0.03891 -0.02991 -0.06903 -3.12430 D12 0.56257 -0.00049 -0.00475 -0.02091 -0.02535 0.53723 D13 0.00022 0.00000 0.00001 -0.00001 0.00000 0.00021 D14 -2.49283 -0.00120 -0.04369 -0.05083 -0.09440 -2.58723 D15 3.05520 0.00071 0.03887 0.02997 0.06905 3.12425 D16 2.49285 0.00120 0.04363 0.05087 0.09439 2.58724 D17 -0.00020 0.00000 -0.00006 0.00006 0.00000 -0.00020 D18 -1.59224 0.00065 -0.00113 0.00221 0.00106 -1.59118 D19 -2.74492 0.00047 -0.00521 -0.00536 -0.01054 -2.75546 D20 -0.00035 0.00000 -0.00002 0.00003 0.00001 -0.00034 D21 1.98652 -0.00012 -0.02429 -0.01325 -0.03707 1.94945 D22 -1.98664 0.00114 -0.01244 0.00741 -0.00502 -1.99165 D23 2.22343 -0.00012 -0.03529 -0.03859 -0.07530 2.14813 D24 1.07075 -0.00030 -0.03937 -0.04616 -0.08690 0.98386 D25 -2.46786 -0.00077 -0.03418 -0.04078 -0.07635 -2.54421 D26 -0.48099 -0.00089 -0.05845 -0.05405 -0.11343 -0.59442 D27 1.82903 0.00036 -0.04660 -0.03339 -0.08138 1.74766 D28 3.05070 0.00021 0.00222 0.01450 0.01636 3.06706 D29 -1.18871 0.00019 0.00871 0.02115 0.02996 -1.15875 D30 0.95039 0.00024 0.00058 0.01703 0.01737 0.96776 D31 -1.05660 -0.00049 -0.01025 -0.00684 -0.01717 -1.07377 D32 0.98718 -0.00051 -0.00376 -0.00018 -0.00357 0.98361 D33 3.12628 -0.00046 -0.01189 -0.00430 -0.01616 3.11012 D34 0.99417 0.00057 0.01176 0.00952 0.02050 1.01467 D35 3.03795 0.00055 0.01825 0.01618 0.03410 3.07205 D36 -1.10614 0.00060 0.01011 0.01205 0.02152 -1.08462 D37 0.57353 0.00000 -0.00008 0.00043 0.00047 0.57400 D38 2.61731 -0.00002 0.00641 0.00708 0.01407 2.63138 D39 -1.52677 0.00003 -0.00173 0.00296 0.00148 -1.52529 D40 -2.35178 0.00099 0.01059 0.01651 0.02735 -2.32443 D41 2.58236 0.00045 -0.00316 0.00437 0.00129 2.58365 D42 -1.22104 0.00109 0.02062 0.02754 0.04876 -1.17228 D43 -0.30443 0.00021 0.00474 0.00172 0.00632 -0.29812 D44 -1.65347 -0.00033 -0.00900 -0.01042 -0.01975 -1.67322 D45 0.82631 0.00031 0.01478 0.01275 0.02772 0.85403 D46 1.63298 0.00013 0.00457 -0.00354 0.00102 1.63400 D47 0.28394 -0.00041 -0.00917 -0.01568 -0.02504 0.25889 D48 2.76372 0.00023 0.01461 0.00749 0.02243 2.78614 D49 -3.10455 0.00060 0.02044 0.00435 0.02477 -3.07979 D50 1.82959 0.00006 0.00669 -0.00779 -0.00130 1.82829 D51 -1.97381 0.00069 0.03047 0.01537 0.04617 -1.92764 D52 0.99316 -0.00024 0.00264 0.01663 0.01896 1.01212 D53 -2.22881 0.00040 0.04036 0.04487 0.08350 -2.14531 D54 -3.12929 -0.00079 -0.00568 -0.00652 -0.01158 -3.14087 D55 -0.06807 -0.00015 0.03204 0.02173 0.05296 -0.01511 D56 -1.51693 0.00000 0.01690 0.00852 0.02568 -1.49125 D57 1.54429 0.00064 0.05461 0.03677 0.09022 1.63451 D58 -0.92568 0.00050 0.00691 0.02014 0.02747 -0.89820 D59 2.13554 0.00113 0.04463 0.04839 0.09201 2.22756 D60 -0.95145 -0.00024 -0.00054 -0.01693 -0.01723 -0.96868 D61 -3.05196 -0.00021 -0.00218 -0.01437 -0.01619 -3.06814 D62 1.18738 -0.00019 -0.00864 -0.02099 -0.02973 1.15765 D63 -3.12719 0.00046 0.01192 0.00434 0.01623 -3.11096 D64 1.05548 0.00050 0.01028 0.00691 0.01727 1.07276 D65 -0.98837 0.00051 0.00382 0.00028 0.00373 -0.98464 D66 1.10571 -0.00060 -0.01010 -0.01204 -0.02149 1.08422 D67 -0.99480 -0.00057 -0.01175 -0.00948 -0.02044 -1.01525 D68 -3.03866 -0.00055 -0.01821 -0.01611 -0.03399 -3.07264 D69 1.52559 -0.00003 0.00180 -0.00290 -0.00134 1.52424 D70 -0.57492 0.00000 0.00016 -0.00034 -0.00030 -0.57522 D71 -2.61878 0.00002 -0.00630 -0.00697 -0.01384 -2.63261 D72 2.35184 -0.00099 -0.01059 -0.01658 -0.02743 2.32441 D73 -2.58386 -0.00045 0.00320 -0.00439 -0.00126 -2.58512 D74 1.21925 -0.00109 -0.02058 -0.02753 -0.04871 1.17054 D75 0.30503 -0.00021 -0.00479 -0.00176 -0.00640 0.29863 D76 1.65252 0.00033 0.00901 0.01043 0.01977 1.67229 D77 -0.82756 -0.00031 -0.01478 -0.01271 -0.02768 -0.85524 D78 -1.63245 -0.00013 -0.00462 0.00349 -0.00112 -1.63357 D79 -0.28496 0.00041 0.00917 0.01568 0.02505 -0.25991 D80 -2.76504 -0.00023 -0.01461 -0.00746 -0.02240 -2.78744 D81 3.10576 -0.00060 -0.02052 -0.00445 -0.02495 3.08082 D82 -1.82994 -0.00006 -0.00672 0.00774 0.00122 -1.82871 D83 1.97317 -0.00070 -0.03051 -0.01540 -0.04623 1.92694 D84 1.59220 -0.00065 0.00108 -0.00219 -0.00110 1.59110 D85 2.74497 -0.00047 0.00517 0.00536 0.01051 2.75548 D86 -1.98719 0.00012 0.02429 0.01329 0.03711 -1.95007 D87 -0.00035 0.00000 -0.00002 0.00003 0.00001 -0.00034 D88 1.98544 -0.00114 0.01247 -0.00734 0.00512 1.99056 D89 -2.22317 0.00012 0.03533 0.03854 0.07528 -2.14789 D90 -1.07039 0.00030 0.03942 0.04609 0.08688 -0.98351 D91 0.48064 0.00089 0.05853 0.05403 0.11349 0.59413 D92 2.46748 0.00077 0.03423 0.04076 0.07638 2.54386 D93 -1.82992 -0.00036 0.04672 0.03339 0.08149 -1.74843 D94 -0.59400 -0.00004 0.00423 0.00504 0.00898 -0.58502 D95 -2.65392 -0.00034 0.01313 -0.00327 0.00887 -2.64505 D96 1.50188 0.00047 0.00829 0.00415 0.01201 1.51389 D97 -0.05935 -0.00034 0.00616 -0.00280 0.00320 -0.05615 D98 0.00071 0.00000 -0.00002 -0.00006 -0.00008 0.00063 D99 2.07966 0.00023 0.01240 0.00005 0.01240 2.09206 D100 -2.11469 -0.00049 0.01951 -0.00259 0.01712 -2.09756 D101 0.53776 -0.00054 0.00249 -0.01057 -0.00826 0.52950 D102 -2.07806 -0.00023 -0.01245 -0.00017 -0.01257 -2.09063 D103 0.00090 0.00000 -0.00003 -0.00006 -0.00009 0.00080 D104 2.08973 -0.00072 0.00708 -0.00271 0.00463 2.09437 D105 -1.54101 -0.00076 -0.00994 -0.01069 -0.02075 -1.56176 D106 2.11637 0.00050 -0.01959 0.00245 -0.01735 2.09901 D107 -2.08786 0.00072 -0.00717 0.00255 -0.00487 -2.09274 D108 0.00097 0.00000 -0.00006 -0.00009 -0.00015 0.00083 D109 2.65342 -0.00004 -0.01708 -0.00807 -0.02553 2.62789 D110 -0.53669 0.00054 -0.00253 0.01050 0.00815 -0.52854 D111 1.54227 0.00076 0.00990 0.01061 0.02063 1.56290 D112 -2.65208 0.00004 0.01701 0.00797 0.02536 -2.62672 D113 0.00036 0.00000 -0.00001 -0.00001 -0.00003 0.00034 D114 -2.83209 -0.00011 -0.00393 -0.00472 -0.00864 -2.84073 D115 -1.65318 -0.00026 -0.01328 0.00183 -0.01140 -1.66458 D116 1.92320 -0.00035 -0.00463 -0.00294 -0.00765 1.91555 D117 -2.06655 -0.00009 -0.02325 -0.01237 -0.03675 -2.10330 D118 0.09668 0.00047 -0.00916 0.00462 -0.00446 0.09222 D119 -0.74224 0.00023 0.01509 0.01055 0.02554 -0.71669 D120 0.43667 0.00007 0.00575 0.01710 0.02278 0.45945 D121 -2.27014 -0.00002 0.01440 0.01234 0.02653 -2.24360 D122 0.02329 0.00024 -0.00422 0.00291 -0.00256 0.02073 D123 2.18652 0.00081 0.00987 0.01990 0.02973 2.21625 D124 1.52730 0.00024 0.00071 -0.00175 -0.00094 1.52636 D125 2.70620 0.00009 -0.00863 0.00480 -0.00370 2.70251 D126 -0.00060 0.00000 0.00002 0.00004 0.00005 -0.00055 D127 2.29283 0.00026 -0.01860 -0.00939 -0.02904 2.26379 D128 -1.82712 0.00082 -0.00451 0.00760 0.00325 -1.82387 D129 0.42606 0.00019 -0.00470 -0.00161 -0.00617 0.41989 D130 0.10013 0.00047 -0.01048 0.00367 -0.00647 0.09366 D131 2.42368 0.00065 -0.00122 -0.00156 -0.00281 2.42088 D132 -1.82804 0.00006 -0.00272 -0.00142 -0.00364 -1.83168 D133 0.59519 0.00004 -0.00431 -0.00511 -0.00912 0.58607 D134 -1.50075 -0.00047 -0.00838 -0.00420 -0.01215 -1.51291 D135 2.65509 0.00034 -0.01321 0.00320 -0.00903 2.64606 D136 0.06018 0.00034 -0.00622 0.00273 -0.00332 0.05686 D137 -1.52798 -0.00024 -0.00069 0.00179 0.00099 -1.52698 D138 -2.70689 -0.00009 0.00865 -0.00476 0.00376 -2.70314 D139 -2.29459 -0.00026 0.01865 0.00944 0.02914 -2.26545 D140 -0.00060 0.00000 0.00002 0.00004 0.00005 -0.00055 D141 1.82588 -0.00082 0.00458 -0.00751 -0.00309 1.82279 D142 2.83126 0.00011 0.00397 0.00479 0.00874 2.84000 D143 1.65234 0.00026 0.01331 -0.00176 0.01150 1.66384 D144 2.06464 0.00009 0.02331 0.01244 0.03689 2.10153 D145 -1.92455 0.00035 0.00468 0.00304 0.00780 -1.91675 D146 -0.09808 -0.00047 0.00924 -0.00451 0.00466 -0.09341 D147 0.74025 -0.00022 -0.01493 -0.01036 -0.02520 0.71505 D148 -0.43867 -0.00007 -0.00559 -0.01692 -0.02244 -0.46111 D149 -0.02636 -0.00024 0.00441 -0.00272 0.00294 -0.02342 D150 2.26763 0.00002 -0.01422 -0.01212 -0.02614 2.24148 D151 -2.18908 -0.00080 -0.00966 -0.01966 -0.02929 -2.21837 D152 -0.42686 -0.00018 0.00475 0.00167 0.00627 -0.42059 D153 -0.10153 -0.00046 0.01058 -0.00353 0.00669 -0.09484 D154 -2.42520 -0.00065 0.00131 0.00166 0.00299 -2.42220 D155 1.82648 -0.00006 0.00280 0.00152 0.00382 1.83029 D156 -0.51903 -0.00046 0.00684 0.00037 0.00720 -0.51182 D157 0.00055 0.00000 0.00000 -0.00002 -0.00003 0.00052 D158 0.52327 0.00030 0.00471 0.00482 0.00949 0.53277 D159 -0.01920 0.00024 -0.00480 0.00156 -0.00312 -0.02232 D160 -2.09352 -0.00082 -0.00820 -0.00833 -0.01681 -2.11033 D161 2.07600 0.00029 0.01128 0.01816 0.02913 2.10512 D162 0.00019 0.00000 0.00001 -0.00001 0.00000 0.00019 D163 0.51976 0.00046 -0.00683 -0.00041 -0.00724 0.51252 D164 1.04249 0.00076 -0.00212 0.00443 0.00229 1.04477 D165 0.50002 0.00070 -0.01163 0.00118 -0.01033 0.48968 D166 -1.57431 -0.00036 -0.01503 -0.00872 -0.02401 -1.59832 D167 2.59521 0.00075 0.00445 0.01777 0.02192 2.61713 D168 -1.04193 -0.00076 0.00212 -0.00446 -0.00232 -1.04425 D169 -0.52236 -0.00030 -0.00473 -0.00486 -0.00955 -0.53191 D170 0.00036 0.00000 -0.00001 -0.00002 -0.00003 0.00033 D171 -0.54211 -0.00007 -0.00952 -0.00327 -0.01265 -0.55475 D172 -2.61643 -0.00112 -0.01293 -0.01317 -0.02633 -2.64276 D173 1.55309 -0.00001 0.00656 0.01332 0.01960 1.57269 D174 -0.49872 -0.00070 0.01162 -0.00124 0.01026 -0.48846 D175 0.02085 -0.00024 0.00477 -0.00164 0.00303 0.02388 D176 0.54358 0.00006 0.00949 0.00321 0.01255 0.55613 D177 0.00111 0.00000 -0.00002 -0.00005 -0.00007 0.00104 D178 -2.07322 -0.00106 -0.00343 -0.00994 -0.01375 -2.08697 D179 2.09630 0.00005 0.01606 0.01655 0.03218 2.12848 D180 1.57504 0.00036 0.01504 0.00870 0.02400 1.59904 D181 2.09461 0.00082 0.00819 0.00830 0.01676 2.11138 D182 2.61733 0.00112 0.01291 0.01314 0.02629 2.64362 D183 2.07486 0.00106 0.00340 0.00989 0.01367 2.08853 D184 0.00054 0.00000 0.00000 -0.00001 -0.00001 0.00053 D185 -2.11313 0.00112 0.01948 0.02648 0.04592 -2.06721 D186 -2.59463 -0.00075 -0.00443 -0.01778 -0.02191 -2.61654 D187 -2.07505 -0.00029 -0.01128 -0.01818 -0.02914 -2.10420 D188 -1.55233 0.00001 -0.00656 -0.01334 -0.01962 -1.57195 D189 -2.09480 -0.00006 -0.01607 -0.01659 -0.03224 -2.12704 D190 2.11406 -0.00112 -0.01947 -0.02649 -0.04592 2.06814 D191 0.00040 0.00000 0.00001 0.00000 0.00001 0.00041 D192 -0.29264 0.00045 -0.01390 0.00553 -0.00825 -0.30090 D193 1.24332 0.00093 0.00544 0.01041 0.01587 1.25919 D194 -1.85641 0.00063 -0.02325 -0.00031 -0.02339 -1.87980 D195 0.04472 0.00019 -0.00470 0.00198 -0.00258 0.04214 D196 1.58069 0.00067 0.01464 0.00686 0.02154 1.60223 D197 -1.51904 0.00037 -0.01405 -0.00386 -0.01772 -1.53676 D198 -0.90688 -0.00027 -0.00522 -0.00965 -0.01490 -0.92177 D199 0.62909 0.00021 0.01411 -0.00477 0.00923 0.63832 D200 -2.47064 -0.00009 -0.01458 -0.01549 -0.03004 -2.50068 D201 -2.52366 -0.00123 -0.03159 -0.02449 -0.05510 -2.57876 D202 -0.98770 -0.00074 -0.01225 -0.01961 -0.03098 -1.01867 D203 2.19575 -0.00105 -0.04094 -0.03033 -0.07024 2.12552 D204 1.61078 -0.00036 -0.00164 0.00219 0.00070 1.61147 D205 -3.13644 0.00012 0.01770 0.00707 0.02482 -3.11162 D206 0.04701 -0.00018 -0.01099 -0.00365 -0.01444 0.03257 D207 0.29427 -0.00045 0.01378 -0.00562 0.00804 0.30231 D208 -1.24329 -0.00093 -0.00552 -0.01046 -0.01600 -1.25928 D209 1.85631 -0.00063 0.02318 0.00029 0.02329 1.87961 D210 -0.04410 -0.00019 0.00465 -0.00203 0.00249 -0.04161 D211 -1.58165 -0.00067 -0.01464 -0.00687 -0.02155 -1.60320 D212 1.51795 -0.00037 0.01406 0.00388 0.01774 1.53569 D213 0.90756 0.00027 0.00516 0.00960 0.01478 0.92234 D214 -0.62999 -0.00022 -0.01413 0.00476 -0.00926 -0.63925 D215 2.46961 0.00009 0.01457 0.01551 0.03003 2.49964 D216 -1.60974 0.00036 0.00157 -0.00227 -0.00083 -1.61057 D217 3.13589 -0.00012 -0.01772 -0.00711 -0.02487 3.11102 D218 -0.04769 0.00018 0.01098 0.00364 0.01442 -0.03327 D219 2.52461 0.00122 0.03151 0.02443 0.05497 2.57958 D220 0.98706 0.00074 0.01222 0.01959 0.03093 1.01799 D221 -2.19653 0.00105 0.04092 0.03034 0.07022 -2.12630 D222 -0.73568 0.00127 0.02616 0.02572 0.05200 -0.68368 D223 -1.51850 0.00120 0.02091 0.01861 0.03948 -1.47903 D224 -0.07911 0.00024 0.01811 0.00581 0.02383 -0.05528 D225 3.09644 -0.00003 -0.00613 -0.00280 -0.00804 3.08840 D226 0.73607 -0.00127 -0.02615 -0.02572 -0.05199 0.68407 D227 1.51805 -0.00120 -0.02090 -0.01858 -0.03944 1.47861 D228 0.07938 -0.00024 -0.01811 -0.00580 -0.02382 0.05556 D229 -3.09628 0.00003 0.00614 0.00283 0.00807 -3.08820 Item Value Threshold Converged? Maximum Force 0.008454 0.000450 NO RMS Force 0.000978 0.000300 NO Maximum Displacement 0.121074 0.001800 NO RMS Displacement 0.016503 0.001200 NO Predicted change in Energy=-2.416919D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.280821 0.672413 -0.671374 2 6 0 -1.058397 1.281268 -0.034984 3 6 0 -1.059303 -1.280885 -0.036518 4 6 0 -2.281252 -0.670406 -0.672285 5 6 0 -0.971710 0.761075 1.408569 6 1 0 -0.025928 1.139758 1.877522 7 1 0 -1.837869 1.166738 1.986190 8 6 0 -0.972786 -0.762560 1.407704 9 1 0 -0.027968 -1.143220 1.876961 10 1 0 -1.840029 -1.167584 1.984172 11 1 0 -1.093364 -2.401644 -0.055669 12 1 0 -1.091759 2.402064 -0.052605 13 6 0 0.152420 -0.766741 -0.811387 14 1 0 0.122010 -1.183711 -1.855917 15 6 0 0.152735 0.767342 -0.810854 16 1 0 0.121946 1.185081 -1.855042 17 6 0 1.459357 -1.145114 -0.151233 18 6 0 1.460105 1.144708 -0.150962 19 8 0 2.001486 -2.208432 0.092796 20 8 0 2.003019 2.207608 0.093121 21 8 0 2.158238 -0.000480 0.249910 22 1 0 -3.053401 -1.320392 -1.091519 23 1 0 -3.052468 1.323465 -1.089884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506658 0.000000 3 C 2.389670 2.562154 0.000000 4 C 1.342819 2.389677 1.506667 0.000000 5 C 2.459226 1.536866 2.503108 2.844994 0.000000 6 H 3.435087 2.178002 3.254371 3.855476 1.121527 7 H 2.739199 2.169294 3.269308 3.261775 1.117336 8 C 2.844761 2.503180 1.536854 2.459050 1.523636 9 H 3.855629 3.255066 2.178073 3.435039 2.176323 10 H 3.260645 3.268763 2.169230 2.738362 2.192036 11 H 3.352458 3.683136 1.121440 2.188259 3.487347 12 H 2.188249 1.121431 3.683127 3.352457 2.200519 13 C 2.830447 2.502643 1.527429 2.439547 2.919948 14 H 3.259131 3.284095 2.171441 2.727661 3.954148 15 C 2.439397 1.527395 2.502772 2.830302 2.488022 16 H 2.727121 2.171423 3.283804 3.258390 3.468000 17 C 4.190809 3.498561 2.524924 3.806442 3.460727 18 C 3.806365 2.524866 3.499145 4.190962 2.914281 19 O 5.217410 4.642975 3.200858 4.614403 4.403309 20 O 4.614386 3.201060 4.643728 5.217642 3.559758 21 O 4.583317 3.474303 3.474773 4.583483 3.423307 22 H 2.178227 3.444553 2.256328 1.092911 3.862173 23 H 1.092913 2.256306 3.444551 2.178229 3.299712 6 7 8 9 10 6 H 0.000000 7 H 1.815398 0.000000 8 C 2.176255 2.192078 0.000000 9 H 2.282980 2.936594 1.121511 0.000000 10 H 2.937033 2.334324 1.117349 1.815393 0.000000 11 H 4.173509 4.178137 2.200590 2.540424 2.498273 12 H 2.540630 2.497878 3.487334 4.174196 4.177410 13 C 3.301028 3.940309 2.488066 2.720568 3.456252 14 H 4.399882 4.911978 3.468021 3.736109 4.312324 15 C 2.719923 3.456223 2.920513 3.302612 3.940459 16 H 3.735767 4.312340 3.954397 4.401285 4.911613 17 C 3.397434 4.559050 2.914096 2.515096 3.930192 18 C 2.514570 3.929954 3.462091 3.400213 4.560304 19 O 4.301864 5.451363 3.558908 2.904583 4.406575 20 O 2.905342 4.406761 4.405161 4.305234 5.453165 21 O 2.952938 4.510647 3.424115 2.955104 4.511755 22 H 4.902361 4.139520 3.299431 4.242229 3.309909 23 H 4.242546 3.310898 3.861932 4.902479 4.138255 11 12 13 14 15 11 H 0.000000 12 H 4.803709 0.000000 13 C 2.189976 3.487844 0.000000 14 H 2.490259 4.193203 1.125091 0.000000 15 C 3.487913 2.189982 1.534083 2.213529 0.000000 16 H 4.192770 2.490564 2.213539 2.368793 1.125070 17 C 2.846821 4.370399 1.512301 2.167011 2.408288 18 C 4.371030 2.846511 2.408286 3.181023 1.512309 19 O 3.104427 5.553915 2.512979 2.894816 3.617968 20 O 5.554722 3.104303 3.617956 4.340276 2.512984 21 O 4.053626 4.052927 2.395165 3.159235 2.395165 22 H 2.466543 4.334058 3.265316 3.268979 3.836237 23 H 4.334066 2.466517 3.836382 4.117044 3.265036 16 17 18 19 20 16 H 0.000000 17 C 3.181422 0.000000 18 C 2.167069 2.289823 0.000000 19 O 4.340815 1.218236 3.405299 0.000000 20 O 2.894709 3.405293 1.218232 4.416041 0.000000 21 O 3.159567 1.399834 1.399838 2.219078 2.219084 22 H 4.116211 4.613008 5.228107 5.267171 6.278339 23 H 3.268260 5.227955 4.612683 6.278174 5.266798 21 22 23 21 O 0.000000 22 H 5.541009 0.000000 23 H 5.540698 2.643857 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 2.351518 -0.672520 -0.636323 2 6 0 1.113924 -1.281349 -0.029935 3 6 0 1.114977 1.280804 -0.031335 4 6 0 2.352028 0.670298 -0.637165 5 6 0 0.992111 -0.761214 1.411099 6 1 0 0.035166 -1.139875 1.856851 7 1 0 1.843920 -1.166940 2.009637 8 6 0 0.993273 0.762421 1.410327 9 1 0 0.037317 1.143103 1.856439 10 1 0 1.846228 1.167382 2.007774 11 1 0 1.149542 2.401562 -0.049602 12 1 0 1.147658 -2.402146 -0.046787 13 6 0 -0.077527 0.766746 -0.835523 14 1 0 -0.021657 1.183759 -1.878983 15 6 0 -0.077920 -0.767337 -0.835064 16 1 0 -0.021715 -1.185033 -1.878210 17 6 0 -1.400146 1.145148 -0.207394 18 6 0 -1.400998 -1.144675 -0.207241 19 8 0 -1.948014 2.208480 0.023399 20 8 0 -1.949744 -2.207561 0.023495 21 8 0 -2.108643 0.000528 0.176551 22 1 0 3.134192 1.320268 -1.037432 23 1 0 3.133106 -1.323588 -1.035935 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2985728 0.9111066 0.6796729 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.2471139995 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.159040364308 A.U. after 12 cycles Convg = 0.8528D-08 -V/T = 0.9966 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 0.002167471 0.001204232 -0.000483795 2 6 -0.007385414 0.006064328 0.003813952 3 6 -0.007367766 -0.006053303 0.003784534 4 6 0.002168529 -0.001203389 -0.000472756 5 6 -0.000087268 0.001023181 -0.002075363 6 1 -0.001102509 0.000896326 0.000854747 7 1 -0.000118193 -0.000764130 0.001389424 8 6 -0.000100087 -0.001020992 -0.002071066 9 1 -0.001097000 -0.000890980 0.000846127 10 1 -0.000111989 0.000758692 0.001393748 11 1 0.000658532 0.001545629 0.000346705 12 1 0.000657394 -0.001537948 0.000337417 13 6 0.003404403 -0.009787357 -0.006094291 14 1 0.001736827 0.001225089 0.001613197 15 6 0.003438828 0.009767964 -0.006080529 16 1 0.001741020 -0.001222190 0.001603535 17 6 -0.000865624 0.004814498 0.000972848 18 6 -0.000877504 -0.004822510 0.000976898 19 8 0.000954569 -0.002473674 0.000076615 20 8 0.000958189 0.002477331 0.000076800 21 8 0.002336889 0.000001527 -0.002588412 22 1 -0.000552432 0.000218096 0.000886330 23 1 -0.000556865 -0.000220421 0.000893337 ------------------------------------------------------------------- Cartesian Forces: Max 0.009787357 RMS 0.003027198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005412412 RMS 0.000623985 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 9 10 DE= -2.18D-03 DEPred=-2.42D-03 R= 9.03D-01 SS= 1.41D+00 RLast= 5.55D-01 DXNew= 5.0454D+00 1.6641D+00 Trust test= 9.03D-01 RLast= 5.55D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00694 0.00893 0.01024 0.01269 0.01581 Eigenvalues --- 0.01628 0.02069 0.02276 0.02279 0.02391 Eigenvalues --- 0.02442 0.02595 0.02767 0.03468 0.03480 Eigenvalues --- 0.03786 0.03920 0.04153 0.04408 0.04409 Eigenvalues --- 0.04628 0.04716 0.05333 0.05381 0.05591 Eigenvalues --- 0.05874 0.06131 0.06148 0.06538 0.06583 Eigenvalues --- 0.07242 0.07609 0.08384 0.08643 0.09547 Eigenvalues --- 0.10252 0.10898 0.13835 0.14367 0.15498 Eigenvalues --- 0.16785 0.17723 0.18604 0.20359 0.21341 Eigenvalues --- 0.21594 0.22258 0.23230 0.23665 0.25040 Eigenvalues --- 0.27193 0.28216 0.28505 0.31572 0.31742 Eigenvalues --- 0.35000 0.37230 0.37992 0.42363 0.51652 Eigenvalues --- 0.62935 0.95422 0.99147 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-3.41257675D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.98682 0.01318 Iteration 1 RMS(Cart)= 0.00644246 RMS(Int)= 0.00010552 Iteration 2 RMS(Cart)= 0.00007768 RMS(Int)= 0.00005637 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005637 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84717 -0.00069 -0.00015 -0.00729 -0.00741 2.83976 R2 2.53756 0.00361 -0.00005 0.00315 0.00321 2.54077 R3 4.60979 0.00044 0.00005 0.00249 0.00252 4.61232 R4 2.06531 -0.00008 -0.00003 0.00222 0.00220 2.06750 R5 2.90426 -0.00036 -0.00021 0.00244 0.00224 2.90650 R6 2.11920 -0.00131 0.00003 -0.00892 -0.00894 2.11026 R7 2.88636 0.00212 0.00086 0.02208 0.02296 2.90932 R8 4.10339 0.00059 0.00017 0.02696 0.02713 4.13052 R9 4.77131 0.00124 0.00004 0.02486 0.02492 4.79622 R10 2.84719 -0.00070 -0.00015 -0.00730 -0.00742 2.83977 R11 2.90423 -0.00036 -0.00021 0.00246 0.00226 2.90650 R12 2.11921 -0.00131 0.00003 -0.00893 -0.00896 2.11026 R13 2.88642 0.00211 0.00086 0.02192 0.02280 2.90922 R14 4.10343 0.00059 0.00016 0.02682 0.02699 4.13042 R15 4.77142 0.00124 0.00004 0.02476 0.02482 4.79623 R16 4.61007 0.00043 0.00005 0.00240 0.00244 4.61251 R17 2.06530 -0.00008 -0.00003 0.00223 0.00220 2.06750 R18 2.11938 0.00016 0.00010 -0.00356 -0.00346 2.11592 R19 2.11146 0.00053 0.00006 0.00230 0.00236 2.11382 R20 2.87926 0.00233 -0.00005 0.00487 0.00481 2.88406 R21 4.70168 0.00095 0.00060 0.01231 0.01291 4.71459 R22 4.75185 0.00109 -0.00068 0.03477 0.03407 4.78592 R23 2.11935 0.00016 0.00010 -0.00354 -0.00344 2.11591 R24 2.11148 0.00053 0.00006 0.00229 0.00235 2.11383 R25 4.70176 0.00095 0.00060 0.01224 0.01285 4.71461 R26 4.75284 0.00109 -0.00068 0.03462 0.03392 4.78677 R27 4.13846 0.00032 0.00039 0.01221 0.01264 4.15109 R28 4.13847 0.00033 0.00039 0.01236 0.01279 4.15126 R29 2.12611 -0.00198 -0.00005 -0.00963 -0.00972 2.11639 R30 2.89900 0.00541 -0.00026 0.01725 0.01690 2.91589 R31 2.85784 -0.00118 -0.00020 0.00319 0.00296 2.86080 R32 2.12608 -0.00198 -0.00005 -0.00961 -0.00970 2.11638 R33 2.85785 -0.00118 -0.00020 0.00317 0.00295 2.86080 R34 2.30213 0.00260 0.00000 0.00244 0.00244 2.30457 R35 2.64530 0.00146 0.00001 -0.00095 -0.00093 2.64437 R36 2.30212 0.00260 0.00000 0.00245 0.00245 2.30457 R37 2.64531 0.00146 0.00001 -0.00095 -0.00094 2.64437 A1 1.98740 0.00042 0.00001 0.00678 0.00681 1.99421 A2 2.08732 -0.00037 0.00006 -0.00537 -0.00541 2.08192 A3 1.61000 0.00019 -0.00002 0.00148 0.00144 1.61144 A4 2.20833 -0.00004 -0.00012 -0.00082 -0.00145 2.20688 A5 2.29066 -0.00004 -0.00064 0.01853 0.01796 2.30861 A6 1.88149 -0.00007 0.00030 -0.00238 -0.00217 1.87932 A7 1.95315 0.00065 0.00015 0.00841 0.00860 1.96175 A8 1.63995 0.00009 -0.00025 0.00021 -0.00012 1.63983 A9 2.44658 -0.00098 -0.00026 -0.00965 -0.00994 2.43663 A10 1.93341 0.00045 0.00007 0.00352 0.00361 1.93702 A11 2.40631 -0.00091 0.00007 -0.01256 -0.01246 2.39385 A12 1.53937 0.00008 -0.00006 -0.00141 -0.00148 1.53789 A13 1.61809 0.00002 -0.00037 0.00649 0.00609 1.62418 A14 1.65390 0.00000 -0.00020 0.00169 0.00151 1.65541 A15 0.94825 -0.00095 0.00002 -0.00850 -0.00844 0.93981 A16 1.88130 -0.00007 0.00030 -0.00237 -0.00217 1.87913 A17 1.95314 0.00065 0.00015 0.00840 0.00859 1.96173 A18 1.64038 0.00009 -0.00025 0.00020 -0.00012 1.64026 A19 2.44660 -0.00098 -0.00026 -0.00961 -0.00990 2.43669 A20 1.93351 0.00045 0.00007 0.00348 0.00356 1.93707 A21 2.40633 -0.00091 0.00007 -0.01252 -0.01242 2.39392 A22 1.53920 0.00008 -0.00006 -0.00140 -0.00147 1.53773 A23 1.61775 0.00002 -0.00037 0.00651 0.00611 1.62386 A24 1.65415 0.00000 -0.00020 0.00167 0.00149 1.65564 A25 0.94820 -0.00095 0.00002 -0.00847 -0.00841 0.93979 A26 1.98738 0.00043 0.00001 0.00678 0.00682 1.99420 A27 1.61001 0.00019 -0.00002 0.00154 0.00149 1.61150 A28 2.20833 -0.00004 -0.00012 -0.00085 -0.00147 2.20686 A29 2.08735 -0.00037 0.00006 -0.00537 -0.00541 2.08194 A30 2.29088 -0.00004 -0.00064 0.01843 0.01787 2.30875 A31 1.90290 -0.00010 -0.00019 0.00589 0.00564 1.90854 A32 1.89543 0.00021 0.00015 0.00200 0.00216 1.89759 A33 1.91548 0.00058 0.00001 0.00477 0.00480 1.92028 A34 1.89123 -0.00002 -0.00013 -0.00306 -0.00326 1.88797 A35 1.91610 -0.00005 0.00010 0.00132 0.00139 1.91749 A36 1.56182 -0.00032 -0.00025 0.00642 0.00617 1.56798 A37 1.94208 -0.00062 0.00005 -0.01070 -0.01060 1.93147 A38 2.51595 0.00066 0.00025 0.00698 0.00720 2.52315 A39 1.57313 0.00033 -0.00002 0.00129 0.00125 1.57438 A40 1.73323 -0.00001 0.00020 -0.00638 -0.00617 1.72706 A41 1.91541 0.00058 0.00001 0.00476 0.00479 1.92020 A42 1.90302 -0.00011 -0.00019 0.00588 0.00563 1.90865 A43 1.89535 0.00021 0.00015 0.00205 0.00220 1.89755 A44 1.91621 -0.00005 0.00010 0.00129 0.00135 1.91756 A45 1.94200 -0.00062 0.00005 -0.01066 -0.01056 1.93144 A46 1.57266 0.00033 -0.00002 0.00134 0.00130 1.57396 A47 1.89122 -0.00002 -0.00013 -0.00310 -0.00329 1.88793 A48 1.56242 -0.00032 -0.00025 0.00637 0.00612 1.56854 A49 2.51589 0.00066 0.00025 0.00697 0.00720 2.52309 A50 1.73253 -0.00001 0.00020 -0.00632 -0.00612 1.72642 A51 1.91409 -0.00029 -0.00008 0.00009 0.00004 1.91414 A52 1.04480 -0.00041 -0.00003 -0.00380 -0.00385 1.04095 A53 0.97920 -0.00029 -0.00002 -0.00206 -0.00209 0.97711 A54 1.61142 0.00040 -0.00029 0.01081 0.01054 1.62196 A55 1.53148 -0.00019 0.00002 -0.00150 -0.00146 1.53003 A56 2.58132 0.00007 -0.00029 0.00039 0.00007 2.58139 A57 0.97184 -0.00035 -0.00014 -0.00288 -0.00302 0.96882 A58 2.52600 0.00000 -0.00055 0.01057 0.01002 2.53602 A59 1.56890 -0.00033 0.00002 -0.00131 -0.00128 1.56762 A60 1.57271 0.00036 -0.00026 0.00272 0.00246 1.57517 A61 1.59912 0.00031 -0.00045 0.01353 0.01309 1.61221 A62 2.41364 -0.00059 -0.00006 -0.00374 -0.00378 2.40985 A63 1.72561 0.00047 -0.00024 0.00426 0.00403 1.72963 A64 1.95082 0.00031 0.00048 -0.00712 -0.00665 1.94417 A65 1.91336 -0.00018 0.00026 -0.00385 -0.00362 1.90973 A66 1.82334 -0.00029 0.00004 -0.00289 -0.00288 1.82046 A67 1.04493 -0.00041 -0.00003 -0.00383 -0.00388 1.04105 A68 0.97924 -0.00029 -0.00002 -0.00208 -0.00211 0.97713 A69 1.53169 -0.00019 0.00002 -0.00152 -0.00147 1.53022 A70 1.61102 0.00040 -0.00029 0.01083 0.01056 1.62158 A71 2.58144 0.00007 -0.00029 0.00037 0.00005 2.58149 A72 1.91398 -0.00029 -0.00008 0.00009 0.00004 1.91402 A73 0.97182 -0.00035 -0.00014 -0.00289 -0.00303 0.96878 A74 1.56850 -0.00033 0.00002 -0.00131 -0.00127 1.56722 A75 2.52609 -0.00001 -0.00055 0.01055 0.01000 2.53608 A76 1.57288 0.00036 -0.00026 0.00271 0.00246 1.57534 A77 2.41352 -0.00059 -0.00006 -0.00376 -0.00380 2.40972 A78 1.59943 0.00031 -0.00045 0.01350 0.01306 1.61250 A79 1.72533 0.00047 -0.00024 0.00427 0.00404 1.72936 A80 1.95085 0.00031 0.00048 -0.00710 -0.00663 1.94422 A81 1.82333 -0.00029 0.00004 -0.00287 -0.00286 1.82047 A82 1.91345 -0.00018 0.00026 -0.00386 -0.00363 1.90982 A83 0.89376 -0.00031 -0.00003 -0.00415 -0.00416 0.88959 A84 1.96912 -0.00035 -0.00032 0.00372 0.00338 1.97250 A85 2.12818 0.00010 -0.00019 0.01064 0.01038 2.13856 A86 1.41089 -0.00005 0.00029 -0.00313 -0.00284 1.40805 A87 1.67326 -0.00002 -0.00044 0.00917 0.00873 1.68199 A88 1.63438 0.00028 -0.00029 0.01710 0.01676 1.65114 A89 2.33284 -0.00032 -0.00010 0.00012 -0.00002 2.33282 A90 1.93047 0.00003 0.00000 0.00225 0.00217 1.93265 A91 2.01987 0.00028 0.00009 -0.00232 -0.00236 2.01751 A92 0.89383 -0.00031 -0.00003 -0.00418 -0.00419 0.88964 A93 1.96941 -0.00035 -0.00032 0.00371 0.00337 1.97278 A94 2.12770 0.00010 -0.00019 0.01067 0.01041 2.13811 A95 1.41074 -0.00005 0.00029 -0.00312 -0.00283 1.40790 A96 1.67444 -0.00002 -0.00044 0.00915 0.00871 1.68315 A97 1.63294 0.00028 -0.00029 0.01719 0.01684 1.64979 A98 2.33284 -0.00032 -0.00010 0.00011 -0.00003 2.33282 A99 1.93046 0.00004 0.00000 0.00225 0.00217 1.93263 A100 2.01988 0.00028 0.00009 -0.00231 -0.00235 2.01753 A101 1.91547 0.00055 -0.00010 0.00293 0.00264 1.91811 D1 -1.01210 0.00097 0.00025 0.00879 0.00904 -1.00306 D2 3.14088 0.00003 -0.00015 0.00070 0.00054 3.14142 D3 1.49108 -0.00009 0.00034 -0.00727 -0.00691 1.48417 D4 0.89877 0.00026 0.00036 -0.00434 -0.00394 0.89483 D5 2.14566 0.00026 0.00110 -0.02746 -0.02627 2.11939 D6 0.01546 -0.00067 0.00070 -0.03555 -0.03477 -0.01931 D7 -1.63435 -0.00080 0.00119 -0.04352 -0.04222 -1.67656 D8 -2.22665 -0.00045 0.00121 -0.04060 -0.03925 -2.26590 D9 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D10 -0.53686 -0.00060 -0.00033 -0.00511 -0.00545 -0.54231 D11 -3.12430 -0.00076 0.00091 -0.03908 -0.03815 3.12074 D12 0.53723 0.00060 0.00033 0.00510 0.00545 0.54268 D13 0.00021 0.00000 0.00000 0.00000 0.00000 0.00022 D14 -2.58723 -0.00016 0.00124 -0.03397 -0.03269 -2.61992 D15 3.12425 0.00076 -0.00091 0.03918 0.03825 -3.12068 D16 2.58724 0.00016 -0.00124 0.03408 0.03280 2.62004 D17 -0.00020 0.00000 0.00000 0.00011 0.00011 -0.00010 D18 -1.59118 0.00025 -0.00001 0.00043 0.00041 -1.59077 D19 -2.75546 0.00038 0.00014 0.00150 0.00162 -2.75384 D20 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 D21 1.94945 0.00029 0.00049 -0.00743 -0.00695 1.94249 D22 -1.99165 0.00086 0.00007 0.00811 0.00821 -1.98344 D23 2.14813 0.00007 0.00099 -0.02555 -0.02466 2.12347 D24 0.98386 0.00021 0.00114 -0.02448 -0.02346 0.96040 D25 -2.54421 -0.00018 0.00101 -0.02598 -0.02508 -2.56929 D26 -0.59442 0.00011 0.00149 -0.03341 -0.03203 -0.62645 D27 1.74766 0.00069 0.00107 -0.01787 -0.01686 1.73079 D28 3.06706 -0.00062 -0.00022 -0.00169 -0.00188 3.06518 D29 -1.15875 -0.00058 -0.00039 -0.00091 -0.00137 -1.16011 D30 0.96776 -0.00085 -0.00023 -0.00985 -0.01008 0.95769 D31 -1.07377 0.00043 0.00023 0.00937 0.00963 -1.06414 D32 0.98361 0.00047 0.00005 0.01015 0.01015 0.99376 D33 3.11012 0.00020 0.00021 0.00121 0.00144 3.11156 D34 1.01467 0.00018 -0.00027 0.01312 0.01281 1.02748 D35 3.07205 0.00021 -0.00045 0.01391 0.01333 3.08538 D36 -1.08462 -0.00005 -0.00028 0.00497 0.00462 -1.08001 D37 0.57400 0.00046 -0.00001 0.01063 0.01067 0.58468 D38 2.63138 0.00050 -0.00019 0.01142 0.01119 2.64257 D39 -1.52529 0.00023 -0.00002 0.00248 0.00248 -1.52281 D40 -2.32443 0.00029 -0.00036 0.00844 0.00808 -2.31634 D41 2.58365 0.00018 -0.00002 0.00133 0.00129 2.58494 D42 -1.17228 0.00032 -0.00064 0.02014 0.01953 -1.15275 D43 -0.29812 -0.00026 -0.00008 -0.00270 -0.00277 -0.30088 D44 -1.67322 -0.00037 0.00026 -0.00981 -0.00956 -1.68278 D45 0.85403 -0.00024 -0.00037 0.00900 0.00868 0.86271 D46 1.63400 0.00020 -0.00001 0.00073 0.00073 1.63473 D47 0.25889 0.00009 0.00033 -0.00639 -0.00606 0.25283 D48 2.78614 0.00022 -0.00030 0.01243 0.01218 2.79832 D49 -3.07979 0.00014 -0.00033 0.00681 0.00648 -3.07331 D50 1.82829 0.00004 0.00002 -0.00030 -0.00031 1.82798 D51 -1.92764 0.00017 -0.00061 0.01851 0.01793 -1.90972 D52 1.01212 -0.00097 -0.00025 -0.00879 -0.00904 1.00308 D53 -2.14531 -0.00026 -0.00110 0.02736 0.02617 -2.11914 D54 -3.14087 -0.00004 0.00015 -0.00076 -0.00061 -3.14148 D55 -0.01511 0.00067 -0.00070 0.03539 0.03460 0.01949 D56 -1.49125 0.00009 -0.00034 0.00723 0.00686 -1.48439 D57 1.63451 0.00080 -0.00119 0.04338 0.04207 1.67658 D58 -0.89820 -0.00026 -0.00036 0.00427 0.00387 -0.89434 D59 2.22756 0.00045 -0.00121 0.04042 0.03908 2.26663 D60 -0.96868 0.00085 0.00023 0.00988 0.01010 -0.95858 D61 -3.06814 0.00062 0.00021 0.00177 0.00196 -3.06618 D62 1.15765 0.00058 0.00039 0.00101 0.00146 1.15911 D63 -3.11096 -0.00020 -0.00021 -0.00114 -0.00137 -3.11233 D64 1.07276 -0.00043 -0.00023 -0.00925 -0.00951 1.06325 D65 -0.98464 -0.00047 -0.00005 -0.01001 -0.01001 -0.99465 D66 1.08422 0.00005 0.00028 -0.00491 -0.00456 1.07966 D67 -1.01525 -0.00018 0.00027 -0.01301 -0.01270 -1.02795 D68 -3.07264 -0.00021 0.00045 -0.01378 -0.01320 -3.08584 D69 1.52424 -0.00023 0.00002 -0.00239 -0.00239 1.52185 D70 -0.57522 -0.00046 0.00000 -0.01050 -0.01054 -0.58576 D71 -2.63261 -0.00050 0.00018 -0.01126 -0.01103 -2.64365 D72 2.32441 -0.00029 0.00036 -0.00845 -0.00809 2.31632 D73 -2.58512 -0.00018 0.00002 -0.00131 -0.00127 -2.58639 D74 1.17054 -0.00031 0.00064 -0.02009 -0.01947 1.15106 D75 0.29863 0.00026 0.00008 0.00263 0.00270 0.30133 D76 1.67229 0.00037 -0.00026 0.00977 0.00952 1.68181 D77 -0.85524 0.00024 0.00036 -0.00901 -0.00868 -0.86392 D78 -1.63357 -0.00020 0.00001 -0.00075 -0.00075 -1.63432 D79 -0.25991 -0.00009 -0.00033 0.00640 0.00607 -0.25385 D80 -2.78744 -0.00022 0.00030 -0.01239 -0.01214 -2.79958 D81 3.08082 -0.00015 0.00033 -0.00687 -0.00654 3.07428 D82 -1.82871 -0.00004 -0.00002 0.00028 0.00029 -1.82843 D83 1.92694 -0.00017 0.00061 -0.01850 -0.01792 1.90902 D84 1.59110 -0.00025 0.00001 -0.00046 -0.00044 1.59066 D85 2.75548 -0.00038 -0.00014 -0.00153 -0.00165 2.75383 D86 -1.95007 -0.00029 -0.00049 0.00745 0.00697 -1.94310 D87 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 D88 1.99056 -0.00086 -0.00007 -0.00811 -0.00821 1.98236 D89 -2.14789 -0.00007 -0.00099 0.02547 0.02458 -2.12331 D90 -0.98351 -0.00021 -0.00114 0.02440 0.02337 -0.96014 D91 0.59413 -0.00011 -0.00150 0.03337 0.03198 0.62611 D92 2.54386 0.00018 -0.00101 0.02592 0.02501 2.56887 D93 -1.74843 -0.00069 -0.00107 0.01782 0.01681 -1.73162 D94 -0.58502 -0.00049 -0.00012 -0.00878 -0.00892 -0.59395 D95 -2.64505 -0.00068 -0.00012 -0.01273 -0.01281 -2.65786 D96 1.51389 0.00012 -0.00016 0.00150 0.00135 1.51525 D97 -0.05615 -0.00011 -0.00004 -0.00216 -0.00219 -0.05834 D98 0.00063 0.00000 0.00000 -0.00002 -0.00002 0.00061 D99 2.09206 0.00020 -0.00016 0.01097 0.01079 2.10285 D100 -2.09756 -0.00025 -0.00023 0.00113 0.00088 -2.09668 D101 0.52950 0.00043 0.00011 0.00372 0.00381 0.53331 D102 -2.09063 -0.00020 0.00017 -0.01104 -0.01086 -2.10149 D103 0.00080 0.00000 0.00000 -0.00005 -0.00005 0.00075 D104 2.09437 -0.00045 -0.00006 -0.00989 -0.00996 2.08440 D105 -1.56176 0.00022 0.00027 -0.00731 -0.00703 -1.56879 D106 2.09901 0.00025 0.00023 -0.00124 -0.00098 2.09803 D107 -2.09274 0.00045 0.00006 0.00975 0.00982 -2.08291 D108 0.00083 0.00000 0.00000 -0.00009 -0.00009 0.00074 D109 2.62789 0.00067 0.00034 0.00249 0.00284 2.63073 D110 -0.52854 -0.00042 -0.00011 -0.00375 -0.00385 -0.53238 D111 1.56290 -0.00022 -0.00027 0.00723 0.00696 1.56986 D112 -2.62672 -0.00067 -0.00033 -0.00261 -0.00295 -2.62968 D113 0.00034 0.00000 0.00000 -0.00002 -0.00002 0.00032 D114 -2.84073 -0.00009 0.00011 0.00026 0.00038 -2.84035 D115 -1.66458 -0.00013 0.00015 0.00054 0.00070 -1.66388 D116 1.91555 -0.00005 0.00010 0.00134 0.00142 1.91697 D117 -2.10330 -0.00002 0.00048 -0.00354 -0.00311 -2.10641 D118 0.09222 0.00024 0.00006 0.00422 0.00429 0.09651 D119 -0.71669 -0.00009 -0.00034 0.01073 0.01045 -0.70624 D120 0.45945 -0.00013 -0.00030 0.01101 0.01078 0.47023 D121 -2.24360 -0.00005 -0.00035 0.01181 0.01150 -2.23210 D122 0.02073 -0.00002 0.00003 0.00693 0.00697 0.02770 D123 2.21625 0.00024 -0.00039 0.01469 0.01437 2.23063 D124 1.52636 -0.00004 0.00001 -0.00104 -0.00101 1.52535 D125 2.70251 -0.00008 0.00005 -0.00076 -0.00069 2.70182 D126 -0.00055 0.00000 0.00000 0.00004 0.00004 -0.00051 D127 2.26379 0.00003 0.00038 -0.00484 -0.00450 2.25930 D128 -1.82387 0.00029 -0.00004 0.00292 0.00291 -1.82097 D129 0.41989 0.00029 0.00008 0.00456 0.00464 0.42453 D130 0.09366 0.00024 0.00009 0.00380 0.00388 0.09754 D131 2.42088 -0.00008 0.00004 0.00281 0.00280 2.42368 D132 -1.83168 0.00025 0.00005 0.00410 0.00421 -1.82747 D133 0.58607 0.00049 0.00012 0.00864 0.00879 0.59486 D134 -1.51291 -0.00012 0.00016 -0.00160 -0.00145 -1.51436 D135 2.64606 0.00068 0.00012 0.01262 0.01270 2.65876 D136 0.05686 0.00011 0.00004 0.00210 0.00213 0.05899 D137 -1.52698 0.00004 -0.00001 0.00110 0.00107 -1.52591 D138 -2.70314 0.00008 -0.00005 0.00081 0.00073 -2.70241 D139 -2.26545 -0.00003 -0.00038 0.00493 0.00458 -2.26086 D140 -0.00055 0.00000 0.00000 0.00004 0.00004 -0.00051 D141 1.82279 -0.00029 0.00004 -0.00286 -0.00285 1.81994 D142 2.84000 0.00009 -0.00012 -0.00017 -0.00029 2.83971 D143 1.66384 0.00013 -0.00015 -0.00046 -0.00062 1.66322 D144 2.10153 0.00002 -0.00049 0.00366 0.00323 2.10476 D145 -1.91675 0.00005 -0.00010 -0.00123 -0.00132 -1.91807 D146 -0.09341 -0.00024 -0.00006 -0.00413 -0.00420 -0.09762 D147 0.71505 0.00009 0.00033 -0.01051 -0.01024 0.70480 D148 -0.46111 0.00013 0.00030 -0.01080 -0.01058 -0.47169 D149 -0.02342 0.00002 -0.00004 -0.00668 -0.00673 -0.03014 D150 2.24148 0.00005 0.00034 -0.01158 -0.01127 2.23021 D151 -2.21837 -0.00024 0.00039 -0.01447 -0.01416 -2.23252 D152 -0.42059 -0.00029 -0.00008 -0.00446 -0.00455 -0.42514 D153 -0.09484 -0.00024 -0.00009 -0.00370 -0.00378 -0.09863 D154 -2.42220 0.00008 -0.00004 -0.00271 -0.00271 -2.42491 D155 1.83029 -0.00025 -0.00005 -0.00398 -0.00409 1.82621 D156 -0.51182 0.00014 -0.00009 0.00257 0.00247 -0.50935 D157 0.00052 0.00000 0.00000 -0.00002 -0.00002 0.00050 D158 0.53277 -0.00026 -0.00013 -0.00124 -0.00138 0.53138 D159 -0.02232 0.00019 0.00004 0.00154 0.00157 -0.02075 D160 -2.11033 -0.00020 0.00022 -0.00869 -0.00848 -2.11881 D161 2.10512 0.00003 -0.00038 0.00123 0.00084 2.10596 D162 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D163 0.51252 -0.00014 0.00010 -0.00258 -0.00249 0.51004 D164 1.04477 -0.00040 -0.00003 -0.00380 -0.00385 1.04092 D165 0.48968 0.00005 0.00014 -0.00102 -0.00090 0.48879 D166 -1.59832 -0.00035 0.00032 -0.01126 -0.01096 -1.60928 D167 2.61713 -0.00012 -0.00029 -0.00133 -0.00164 2.61549 D168 -1.04425 0.00040 0.00003 0.00378 0.00383 -1.04042 D169 -0.53191 0.00026 0.00013 0.00120 0.00134 -0.53057 D170 0.00033 0.00000 0.00000 -0.00002 -0.00002 0.00031 D171 -0.55475 0.00045 0.00017 0.00276 0.00293 -0.55182 D172 -2.64276 0.00006 0.00035 -0.00748 -0.00713 -2.64988 D173 1.57269 0.00029 -0.00026 0.00245 0.00219 1.57489 D174 -0.48846 -0.00005 -0.00014 0.00098 0.00085 -0.48761 D175 0.02388 -0.00019 -0.00004 -0.00161 -0.00164 0.02224 D176 0.55613 -0.00045 -0.00017 -0.00283 -0.00301 0.55312 D177 0.00104 0.00000 0.00000 -0.00005 -0.00005 0.00099 D178 -2.08697 -0.00040 0.00018 -0.01028 -0.01011 -2.09708 D179 2.12848 -0.00017 -0.00042 -0.00036 -0.00079 2.12769 D180 1.59904 0.00035 -0.00032 0.01125 0.01095 1.60998 D181 2.11138 0.00020 -0.00022 0.00866 0.00846 2.11983 D182 2.64362 -0.00006 -0.00035 0.00744 0.00709 2.65071 D183 2.08853 0.00039 -0.00018 0.01022 0.01005 2.09858 D184 0.00053 0.00000 0.00000 -0.00001 -0.00001 0.00052 D185 -2.06721 0.00023 -0.00061 0.00991 0.00931 -2.05790 D186 -2.61654 0.00012 0.00029 0.00131 0.00161 -2.61492 D187 -2.10420 -0.00003 0.00038 -0.00127 -0.00088 -2.10507 D188 -1.57195 -0.00029 0.00026 -0.00250 -0.00224 -1.57419 D189 -2.12704 0.00016 0.00042 0.00028 0.00072 -2.12632 D190 2.06814 -0.00023 0.00061 -0.00995 -0.00934 2.05880 D191 0.00041 0.00000 0.00000 -0.00002 -0.00002 0.00038 D192 -0.30090 0.00071 0.00011 0.00876 0.00889 -0.29201 D193 1.25919 0.00069 -0.00021 0.01853 0.01833 1.27753 D194 -1.87980 0.00043 0.00031 -0.00818 -0.00781 -1.88761 D195 0.04214 0.00010 0.00003 0.00150 0.00153 0.04367 D196 1.60223 0.00009 -0.00028 0.01127 0.01097 1.61320 D197 -1.53676 -0.00018 0.00023 -0.01544 -0.01517 -1.55194 D198 -0.92177 0.00044 0.00020 0.00437 0.00457 -0.91721 D199 0.63832 0.00042 -0.00012 0.01414 0.01401 0.65233 D200 -2.50068 0.00016 0.00040 -0.01257 -0.01213 -2.51281 D201 -2.57876 -0.00004 0.00073 -0.01107 -0.01035 -2.58911 D202 -1.01867 -0.00005 0.00041 -0.00131 -0.00090 -1.01958 D203 2.12552 -0.00032 0.00093 -0.02802 -0.02705 2.09847 D204 1.61147 -0.00014 -0.00001 0.00084 0.00083 1.61231 D205 -3.11162 -0.00016 -0.00033 0.01060 0.01028 -3.10135 D206 0.03257 -0.00042 0.00019 -0.01610 -0.01587 0.01670 D207 0.30231 -0.00071 -0.00011 -0.00884 -0.00896 0.29334 D208 -1.25928 -0.00069 0.00021 -0.01858 -0.01839 -1.27767 D209 1.87961 -0.00043 -0.00031 0.00820 0.00783 1.88744 D210 -0.04161 -0.00010 -0.00003 -0.00155 -0.00157 -0.04319 D211 -1.60320 -0.00009 0.00028 -0.01129 -0.01100 -1.61420 D212 1.53569 0.00018 -0.00023 0.01549 0.01522 1.55091 D213 0.92234 -0.00044 -0.00019 -0.00443 -0.00462 0.91772 D214 -0.63925 -0.00042 0.00012 -0.01417 -0.01405 -0.65330 D215 2.49964 -0.00016 -0.00040 0.01261 0.01217 2.51181 D216 -1.61057 0.00014 0.00001 -0.00090 -0.00088 -1.61145 D217 3.11102 0.00016 0.00033 -0.01064 -0.01031 3.10072 D218 -0.03327 0.00043 -0.00019 0.01614 0.01591 -0.01736 D219 2.57958 0.00004 -0.00072 0.01099 0.01027 2.58985 D220 1.01799 0.00005 -0.00041 0.00125 0.00084 1.01883 D221 -2.12630 0.00032 -0.00093 0.02803 0.02706 -2.09924 D222 -0.68368 0.00041 -0.00069 0.02695 0.02633 -0.65734 D223 -1.47903 0.00064 -0.00052 0.02398 0.02346 -1.45557 D224 -0.05528 0.00069 -0.00031 0.02699 0.02667 -0.02860 D225 3.08840 0.00048 0.00011 0.00554 0.00570 3.09410 D226 0.68407 -0.00041 0.00069 -0.02693 -0.02631 0.65776 D227 1.47861 -0.00063 0.00052 -0.02395 -0.02343 1.45518 D228 0.05556 -0.00069 0.00031 -0.02701 -0.02669 0.02887 D229 -3.08820 -0.00048 -0.00011 -0.00550 -0.00566 -3.09386 Item Value Threshold Converged? Maximum Force 0.005412 0.000450 NO RMS Force 0.000624 0.000300 NO Maximum Displacement 0.038787 0.001800 NO RMS Displacement 0.006452 0.001200 NO Predicted change in Energy=-6.055740D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.276664 0.673272 -0.675429 2 6 0 -1.064693 1.289899 -0.035810 3 6 0 -1.065566 -1.289472 -0.037377 4 6 0 -2.277073 -0.671247 -0.676347 5 6 0 -0.978323 0.762362 1.406359 6 1 0 -0.039770 1.141912 1.884673 7 1 0 -1.849659 1.157379 1.985983 8 6 0 -0.979360 -0.763817 1.405487 9 1 0 -0.041718 -1.145265 1.884058 10 1 0 -1.851675 -1.158280 1.984031 11 1 0 -1.097903 -2.405561 -0.055160 12 1 0 -1.096320 2.406031 -0.052108 13 6 0 0.157762 -0.771226 -0.815153 14 1 0 0.138970 -1.179367 -1.857915 15 6 0 0.158104 0.771798 -0.814619 16 1 0 0.138957 1.180725 -1.857055 17 6 0 1.465848 -1.145795 -0.151520 18 6 0 1.466608 1.145338 -0.151225 19 8 0 2.014979 -2.208238 0.087054 20 8 0 2.016547 2.207355 0.087376 21 8 0 2.172600 -0.000512 0.231859 22 1 0 -3.064121 -1.320656 -1.071093 23 1 0 -3.063266 1.323716 -1.069359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502735 0.000000 3 C 2.392954 2.579371 0.000000 4 C 1.344519 2.392958 1.502742 0.000000 5 C 2.455090 1.538053 2.510380 2.842473 0.000000 6 H 3.431827 2.181885 3.264684 3.853815 1.119698 7 H 2.738578 2.172874 3.270454 3.257999 1.118583 8 C 2.842258 2.510452 1.538052 2.454926 1.526180 9 H 3.853963 3.265332 2.181966 3.431790 2.178180 10 H 3.256980 3.269966 2.172849 2.737841 2.187536 11 H 3.354612 3.695659 1.116699 2.187272 3.490855 12 H 2.187280 1.116699 3.695660 3.354623 2.200613 13 C 2.834171 2.519922 1.539495 2.440837 2.928771 14 H 3.265859 3.296383 2.185723 2.737070 3.959058 15 C 2.440733 1.539547 2.519981 2.834006 2.494854 16 H 2.736599 2.185778 3.296055 3.265130 3.474653 17 C 4.194029 3.514204 2.538056 3.809212 3.470162 18 C 3.809163 2.538051 3.514707 4.194149 2.924111 19 O 5.225196 4.662235 3.217044 4.622427 4.418697 20 O 4.622439 3.217288 4.662915 5.225400 3.577285 21 O 4.590546 3.495265 3.495658 4.590677 3.448151 22 H 2.179996 3.447393 2.250281 1.094075 3.850621 23 H 1.094075 2.250257 3.447396 2.180008 3.285008 6 7 8 9 10 6 H 0.000000 7 H 1.812787 0.000000 8 C 2.178130 2.187553 0.000000 9 H 2.287177 2.929370 1.119690 0.000000 10 H 2.929804 2.315660 1.118592 1.812763 0.000000 11 H 4.179373 4.174439 2.200651 2.542526 2.506428 12 H 2.542718 2.506086 3.490874 4.180027 4.173815 13 C 3.314842 3.949129 2.494864 2.732296 3.467432 14 H 4.407635 4.918392 3.474642 3.746488 4.327085 15 C 2.731724 3.467442 2.929302 3.316310 3.949286 16 H 3.746195 4.327133 3.959301 4.408946 4.918080 17 C 3.412707 4.567944 2.923905 2.533048 3.945465 18 C 2.532601 3.945305 3.471453 3.415301 4.569133 19 O 4.321681 5.465229 3.576406 2.930723 4.433052 20 O 2.931533 4.433363 4.420491 4.324879 5.466987 21 O 2.988564 4.538307 3.448897 2.990556 4.539309 22 H 4.893617 4.118409 3.284775 4.230674 3.290923 23 H 4.230943 3.291751 3.850366 4.893699 4.117213 11 12 13 14 15 11 H 0.000000 12 H 4.811593 0.000000 13 C 2.196664 3.499989 0.000000 14 H 2.506657 4.200233 1.119948 0.000000 15 C 3.499991 2.196752 1.543024 2.212663 0.000000 16 H 4.199773 2.507013 2.212697 2.360093 1.119938 17 C 2.858166 4.380646 1.513870 2.161832 2.413930 18 C 4.381190 2.857932 2.413938 3.174849 1.513871 19 O 3.122370 5.566958 2.515599 2.891520 3.625136 20 O 5.567684 3.122318 3.625133 4.333513 2.515597 21 O 4.069746 4.069144 2.397876 3.145235 2.397868 22 H 2.464782 4.335754 3.278400 3.301340 3.850568 23 H 4.335753 2.464767 3.850768 4.140236 3.278220 16 17 18 19 20 16 H 0.000000 17 C 3.175247 0.000000 18 C 2.161890 2.291133 0.000000 19 O 4.334062 1.219527 3.406458 0.000000 20 O 2.891389 3.406458 1.219526 4.415593 0.000000 21 O 3.145567 1.399339 1.399339 2.218077 2.218086 22 H 4.139366 4.625669 5.239732 5.284540 6.293020 23 H 3.300778 5.239636 4.625424 6.292897 5.284255 21 22 23 21 O 0.000000 22 H 5.555512 0.000000 23 H 5.555271 2.644372 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 2.347919 -0.673307 -0.647609 2 6 0 1.123477 -1.289952 -0.032220 3 6 0 1.124413 1.289418 -0.033627 4 6 0 2.348364 0.671212 -0.648444 5 6 0 1.008490 -0.762494 1.407978 6 1 0 0.060618 -1.142057 1.867538 7 1 0 1.868137 -1.157555 2.004771 8 6 0 1.009563 0.763685 1.407212 9 1 0 0.062606 1.145119 1.867088 10 1 0 1.870221 1.158104 2.002988 11 1 0 1.157111 2.405508 -0.050702 12 1 0 1.155407 -2.406084 -0.047949 13 6 0 -0.083233 0.771232 -0.835573 14 1 0 -0.043731 1.179430 -1.877733 15 6 0 -0.083606 -0.771792 -0.835131 16 1 0 -0.043765 -1.180662 -1.877004 17 6 0 -1.404236 1.145783 -0.198028 18 6 0 -1.405031 -1.145350 -0.197875 19 8 0 -1.957984 2.208220 0.029653 20 8 0 -1.959614 -2.207373 0.029699 21 8 0 -2.118478 0.000489 0.171176 22 1 0 3.143104 1.320631 -1.027446 23 1 0 3.142181 -1.323740 -1.025876 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2959777 0.9055016 0.6758799 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.5891734889 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.159640064567 A.U. after 12 cycles Convg = 0.2718D-08 -V/T = 0.9966 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 -0.001077611 -0.000568843 0.000295686 2 6 0.001926552 -0.001914258 0.000775082 3 6 0.001909978 0.001903459 0.000792743 4 6 -0.001080351 0.000573637 0.000299242 5 6 -0.001220828 -0.000482794 -0.002637235 6 1 -0.000076586 0.001125370 0.000538247 7 1 0.000275645 -0.000302892 0.000641579 8 6 -0.001219364 0.000489712 -0.002633251 9 1 -0.000073607 -0.001121836 0.000528397 10 1 0.000278062 0.000299799 0.000642112 11 1 0.000578849 -0.000726099 0.000146541 12 1 0.000581587 0.000723442 0.000141276 13 6 -0.000303484 -0.004990905 0.002183560 14 1 0.000612379 -0.000318131 -0.000291477 15 6 -0.000308998 0.004996104 0.002213863 16 1 0.000614040 0.000318754 -0.000290042 17 6 -0.000678896 0.003229467 -0.001082948 18 6 -0.000688409 -0.003232314 -0.001084045 19 8 -0.000795159 -0.000327770 0.000177701 20 8 -0.000795790 0.000327407 0.000179761 21 8 0.001152226 0.000000632 -0.001047340 22 1 0.000196911 0.000956184 -0.000245476 23 1 0.000192856 -0.000958124 -0.000243975 ------------------------------------------------------------------- Cartesian Forces: Max 0.004996104 RMS 0.001390498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001294540 RMS 0.000265863 Search for a local minimum. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 10 11 DE= -6.00D-04 DEPred=-6.06D-04 R= 9.90D-01 SS= 1.41D+00 RLast= 2.25D-01 DXNew= 5.0454D+00 6.7490D-01 Trust test= 9.90D-01 RLast= 2.25D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 DSYEVD returned Info= 2111 IAlg= 4 N= 63 NDim= 63 NE2= 496533 trying DSYEV. Eigenvalues --- 0.00700 0.00869 0.01018 0.01248 0.01574 Eigenvalues --- 0.01589 0.02063 0.02218 0.02261 0.02385 Eigenvalues --- 0.02437 0.02511 0.02750 0.03443 0.03480 Eigenvalues --- 0.03782 0.03918 0.04151 0.04419 0.04430 Eigenvalues --- 0.04606 0.04712 0.05039 0.05334 0.05509 Eigenvalues --- 0.05883 0.06159 0.06166 0.06587 0.06650 Eigenvalues --- 0.07687 0.07853 0.08504 0.08522 0.09840 Eigenvalues --- 0.10138 0.10894 0.13870 0.14472 0.15466 Eigenvalues --- 0.16789 0.17935 0.18614 0.20456 0.21386 Eigenvalues --- 0.21911 0.22253 0.23702 0.23751 0.25166 Eigenvalues --- 0.27340 0.28234 0.28507 0.31572 0.31714 Eigenvalues --- 0.33753 0.37230 0.37443 0.42379 0.51628 Eigenvalues --- 0.63666 0.95422 0.99398 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-6.43679603D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.99917 0.02023 -0.01940 Iteration 1 RMS(Cart)= 0.00181227 RMS(Int)= 0.00001644 Iteration 2 RMS(Cart)= 0.00000461 RMS(Int)= 0.00001505 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001505 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.83976 0.00049 0.00022 0.00169 0.00192 2.84168 R2 2.54077 -0.00080 0.00007 -0.00069 -0.00060 2.54018 R3 4.61232 0.00038 -0.00008 0.00114 0.00105 4.61336 R4 2.06750 -0.00062 0.00004 -0.00106 -0.00102 2.06648 R5 2.90650 -0.00083 0.00031 -0.00301 -0.00270 2.90379 R6 2.11026 0.00070 -0.00004 0.00135 0.00130 2.11156 R7 2.90932 -0.00045 -0.00128 -0.00282 -0.00409 2.90523 R8 4.13052 -0.00001 -0.00027 0.00020 -0.00007 4.13045 R9 4.79622 -0.00076 -0.00008 -0.00011 -0.00021 4.79602 R10 2.83977 0.00049 0.00022 0.00169 0.00192 2.84169 R11 2.90650 -0.00083 0.00031 -0.00301 -0.00271 2.90379 R12 2.11026 0.00070 -0.00004 0.00135 0.00130 2.11156 R13 2.90922 -0.00045 -0.00128 -0.00275 -0.00402 2.90521 R14 4.13042 -0.00001 -0.00026 0.00026 -0.00001 4.13041 R15 4.79623 -0.00075 -0.00008 -0.00006 -0.00015 4.79608 R16 4.61251 0.00038 -0.00008 0.00116 0.00106 4.61357 R17 2.06750 -0.00062 0.00004 -0.00106 -0.00102 2.06648 R18 2.11592 0.00047 -0.00015 0.00174 0.00159 2.11751 R19 2.11382 0.00001 -0.00008 0.00036 0.00028 2.11410 R20 2.88406 -0.00028 0.00006 -0.00029 -0.00023 2.88383 R21 4.71459 -0.00065 -0.00090 -0.00059 -0.00149 4.71310 R22 4.78592 0.00023 0.00098 0.00847 0.00946 4.79538 R23 2.11591 0.00047 -0.00015 0.00174 0.00159 2.11750 R24 2.11383 0.00001 -0.00008 0.00036 0.00028 2.11411 R25 4.71461 -0.00065 -0.00090 -0.00057 -0.00147 4.71314 R26 4.78677 0.00023 0.00097 0.00841 0.00939 4.79616 R27 4.15109 -0.00019 -0.00058 -0.00611 -0.00668 4.14441 R28 4.15126 -0.00020 -0.00058 -0.00620 -0.00677 4.14449 R29 2.11639 0.00019 0.00008 -0.00020 -0.00012 2.11628 R30 2.91589 0.00129 0.00036 0.00859 0.00892 2.92481 R31 2.86080 -0.00129 0.00029 -0.00290 -0.00260 2.85820 R32 2.11638 0.00020 0.00008 -0.00020 -0.00012 2.11626 R33 2.86080 -0.00129 0.00029 -0.00291 -0.00261 2.85819 R34 2.30457 -0.00004 0.00000 0.00060 0.00060 2.30517 R35 2.64437 0.00000 -0.00002 -0.00133 -0.00134 2.64303 R36 2.30457 -0.00004 0.00000 0.00060 0.00060 2.30517 R37 2.64437 0.00000 -0.00002 -0.00133 -0.00134 2.64303 A1 1.99421 0.00001 -0.00002 -0.00032 -0.00035 1.99386 A2 2.08192 0.00031 -0.00009 0.00376 0.00371 2.08563 A3 1.61144 0.00022 0.00003 0.00101 0.00103 1.61247 A4 2.20688 -0.00032 0.00017 -0.00341 -0.00336 2.20352 A5 2.30861 0.00014 0.00093 0.00111 0.00202 2.31063 A6 1.87932 -0.00027 -0.00044 -0.00198 -0.00241 1.87690 A7 1.96175 0.00010 -0.00023 0.00278 0.00254 1.96430 A8 1.63983 0.00020 0.00037 0.00175 0.00212 1.64195 A9 2.43663 -0.00011 0.00040 -0.00041 -0.00003 2.43660 A10 1.93702 -0.00002 -0.00011 -0.00089 -0.00100 1.93602 A11 2.39385 0.00025 -0.00009 0.00194 0.00184 2.39569 A12 1.53789 0.00038 0.00008 0.00256 0.00265 1.54054 A13 1.62418 -0.00021 0.00054 -0.00243 -0.00188 1.62229 A14 1.65541 -0.00004 0.00029 -0.00244 -0.00215 1.65326 A15 0.93981 -0.00024 -0.00002 -0.00147 -0.00150 0.93830 A16 1.87913 -0.00026 -0.00044 -0.00196 -0.00239 1.87674 A17 1.96173 0.00010 -0.00023 0.00279 0.00255 1.96428 A18 1.64026 0.00020 0.00037 0.00173 0.00210 1.64235 A19 2.43669 -0.00011 0.00040 -0.00044 -0.00006 2.43664 A20 1.93707 -0.00002 -0.00011 -0.00089 -0.00099 1.93608 A21 2.39392 0.00025 -0.00009 0.00191 0.00181 2.39572 A22 1.53773 0.00038 0.00008 0.00255 0.00264 1.54037 A23 1.62386 -0.00021 0.00054 -0.00240 -0.00186 1.62200 A24 1.65564 -0.00004 0.00029 -0.00243 -0.00214 1.65350 A25 0.93979 -0.00024 -0.00002 -0.00148 -0.00151 0.93827 A26 1.99420 0.00001 -0.00002 -0.00031 -0.00034 1.99386 A27 1.61150 0.00022 0.00003 0.00099 0.00102 1.61252 A28 2.20686 -0.00032 0.00017 -0.00341 -0.00335 2.20351 A29 2.08194 0.00031 -0.00009 0.00375 0.00370 2.08564 A30 2.30875 0.00014 0.00093 0.00107 0.00198 2.31073 A31 1.90854 -0.00012 0.00028 -0.00217 -0.00190 1.90664 A32 1.89759 0.00029 -0.00022 0.00549 0.00527 1.90286 A33 1.92028 0.00009 -0.00003 0.00026 0.00023 1.92052 A34 1.88797 -0.00009 0.00019 -0.00432 -0.00412 1.88385 A35 1.91749 0.00006 -0.00015 0.00388 0.00373 1.92122 A36 1.56798 -0.00009 0.00036 0.00051 0.00087 1.56885 A37 1.93147 -0.00023 -0.00007 -0.00320 -0.00327 1.92820 A38 2.52315 0.00022 -0.00037 0.00430 0.00393 2.52708 A39 1.57438 0.00017 0.00003 0.00094 0.00097 1.57535 A40 1.72706 -0.00030 -0.00029 -0.00214 -0.00244 1.72462 A41 1.92020 0.00009 -0.00003 0.00026 0.00023 1.92044 A42 1.90865 -0.00012 0.00028 -0.00218 -0.00190 1.90675 A43 1.89755 0.00029 -0.00022 0.00548 0.00526 1.90281 A44 1.91756 0.00006 -0.00015 0.00388 0.00373 1.92129 A45 1.93144 -0.00023 -0.00006 -0.00318 -0.00326 1.92818 A46 1.57396 0.00017 0.00003 0.00095 0.00097 1.57494 A47 1.88793 -0.00009 0.00019 -0.00432 -0.00412 1.88381 A48 1.56854 -0.00009 0.00036 0.00047 0.00083 1.56937 A49 2.52309 0.00022 -0.00037 0.00431 0.00394 2.52703 A50 1.72642 -0.00030 -0.00029 -0.00210 -0.00240 1.72402 A51 1.91414 -0.00025 0.00011 -0.00140 -0.00128 1.91286 A52 1.04095 -0.00014 0.00005 -0.00115 -0.00111 1.03984 A53 0.97711 0.00025 0.00003 0.00207 0.00210 0.97921 A54 1.62196 0.00016 0.00041 0.00222 0.00264 1.62460 A55 1.53003 -0.00022 -0.00003 -0.00100 -0.00102 1.52901 A56 2.58139 0.00042 0.00042 0.00259 0.00301 2.58440 A57 0.96882 0.00006 0.00021 -0.00009 0.00012 0.96893 A58 2.53602 0.00001 0.00080 0.00075 0.00155 2.53757 A59 1.56762 -0.00017 -0.00003 -0.00095 -0.00098 1.56664 A60 1.57517 0.00047 0.00037 0.00282 0.00319 1.57837 A61 1.61221 0.00002 0.00065 0.00110 0.00175 1.61396 A62 2.40985 0.00001 0.00010 0.00049 0.00058 2.41044 A63 1.72963 0.00026 0.00034 0.00144 0.00178 1.73141 A64 1.94417 0.00010 -0.00070 0.00091 0.00021 1.94438 A65 1.90973 -0.00027 -0.00039 -0.00218 -0.00262 1.90712 A66 1.82046 -0.00019 -0.00006 -0.00239 -0.00245 1.81801 A67 1.04105 -0.00014 0.00005 -0.00116 -0.00111 1.03994 A68 0.97713 0.00025 0.00003 0.00208 0.00211 0.97924 A69 1.53022 -0.00022 -0.00003 -0.00100 -0.00103 1.52919 A70 1.62158 0.00016 0.00041 0.00223 0.00265 1.62423 A71 2.58149 0.00042 0.00042 0.00260 0.00301 2.58450 A72 1.91402 -0.00025 0.00011 -0.00140 -0.00128 1.91275 A73 0.96878 0.00006 0.00021 -0.00008 0.00013 0.96891 A74 1.56722 -0.00017 -0.00003 -0.00093 -0.00096 1.56626 A75 2.53608 0.00001 0.00080 0.00075 0.00155 2.53763 A76 1.57534 0.00047 0.00037 0.00282 0.00320 1.57854 A77 2.40972 0.00001 0.00010 0.00050 0.00060 2.41032 A78 1.61250 0.00002 0.00065 0.00109 0.00174 1.61424 A79 1.72936 0.00026 0.00035 0.00145 0.00179 1.73115 A80 1.94422 0.00009 -0.00070 0.00089 0.00020 1.94442 A81 1.82047 -0.00019 -0.00006 -0.00239 -0.00245 1.81802 A82 1.90982 -0.00027 -0.00039 -0.00219 -0.00262 1.90720 A83 0.88959 -0.00007 0.00004 -0.00184 -0.00181 0.88778 A84 1.97250 -0.00033 0.00047 -0.00307 -0.00261 1.96989 A85 2.13856 0.00020 0.00027 0.00393 0.00418 2.14274 A86 1.40805 -0.00010 -0.00043 -0.00182 -0.00226 1.40579 A87 1.68199 -0.00021 0.00064 -0.00282 -0.00220 1.67979 A88 1.65114 0.00027 0.00041 0.00694 0.00735 1.65848 A89 2.33282 -0.00047 0.00014 -0.00451 -0.00437 2.32845 A90 1.93265 0.00031 0.00000 0.00377 0.00377 1.93642 A91 2.01751 0.00016 -0.00013 0.00072 0.00056 2.01807 A92 0.88964 -0.00007 0.00004 -0.00184 -0.00181 0.88783 A93 1.97278 -0.00033 0.00047 -0.00306 -0.00261 1.97017 A94 2.13811 0.00021 0.00027 0.00394 0.00419 2.14230 A95 1.40790 -0.00009 -0.00043 -0.00182 -0.00225 1.40565 A96 1.68315 -0.00021 0.00064 -0.00285 -0.00222 1.68093 A97 1.64979 0.00027 0.00041 0.00699 0.00740 1.65719 A98 2.33282 -0.00047 0.00014 -0.00451 -0.00437 2.32844 A99 1.93263 0.00031 0.00000 0.00377 0.00377 1.93641 A100 2.01753 0.00015 -0.00013 0.00071 0.00056 2.01809 A101 1.91811 -0.00025 0.00015 -0.00257 -0.00246 1.91565 D1 -1.00306 -0.00008 -0.00038 -0.00134 -0.00170 -1.00476 D2 3.14142 0.00006 0.00022 -0.00063 -0.00041 3.14102 D3 1.48417 0.00020 -0.00049 0.00098 0.00048 1.48465 D4 0.89483 0.00013 -0.00053 0.00008 -0.00046 0.89438 D5 2.11939 -0.00013 -0.00160 0.00002 -0.00154 2.11785 D6 -0.01931 0.00001 -0.00100 0.00073 -0.00025 -0.01956 D7 -1.67656 0.00014 -0.00172 0.00234 0.00064 -1.67592 D8 -2.26590 0.00008 -0.00175 0.00143 -0.00029 -2.26620 D9 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D10 -0.54231 0.00012 0.00050 0.00051 0.00100 -0.54131 D11 3.12074 -0.00005 -0.00131 0.00164 0.00034 3.12108 D12 0.54268 -0.00012 -0.00050 -0.00052 -0.00101 0.54167 D13 0.00022 0.00000 0.00000 -0.00001 -0.00001 0.00020 D14 -2.61992 -0.00016 -0.00180 0.00113 -0.00066 -2.62058 D15 -3.12068 0.00005 0.00131 -0.00157 -0.00027 -3.12095 D16 2.62004 0.00017 0.00180 -0.00106 0.00073 2.62076 D17 -0.00010 0.00000 0.00000 0.00008 0.00008 -0.00002 D18 -1.59077 0.00006 0.00002 0.00046 0.00048 -1.59029 D19 -2.75384 0.00000 -0.00021 0.00072 0.00052 -2.75332 D20 -0.00034 0.00000 0.00000 0.00002 0.00002 -0.00032 D21 1.94249 0.00008 -0.00071 0.00082 0.00011 1.94261 D22 -1.98344 0.00048 -0.00010 0.00480 0.00471 -1.97873 D23 2.12347 0.00010 -0.00144 0.00391 0.00243 2.12590 D24 0.96040 0.00005 -0.00167 0.00417 0.00247 0.96287 D25 -2.56929 0.00005 -0.00146 0.00347 0.00197 -2.56732 D26 -0.62645 0.00013 -0.00217 0.00427 0.00206 -0.62439 D27 1.73079 0.00053 -0.00156 0.00825 0.00667 1.73746 D28 3.06518 0.00017 0.00032 0.00516 0.00547 3.07065 D29 -1.16011 0.00016 0.00058 0.00188 0.00246 -1.15765 D30 0.95769 0.00011 0.00035 0.00158 0.00192 0.95961 D31 -1.06414 0.00010 -0.00034 0.00673 0.00639 -1.05775 D32 0.99376 0.00009 -0.00008 0.00345 0.00338 0.99714 D33 3.11156 0.00005 -0.00031 0.00315 0.00284 3.11440 D34 1.02748 -0.00004 0.00039 0.00309 0.00346 1.03095 D35 3.08538 -0.00005 0.00065 -0.00019 0.00045 3.08583 D36 -1.08001 -0.00010 0.00041 -0.00049 -0.00009 -1.08010 D37 0.58468 0.00020 0.00000 0.00510 0.00510 0.58978 D38 2.64257 0.00019 0.00026 0.00182 0.00209 2.64466 D39 -1.52281 0.00015 0.00003 0.00152 0.00155 -1.52126 D40 -2.31634 -0.00018 0.00052 -0.00266 -0.00213 -2.31848 D41 2.58494 -0.00014 0.00002 -0.00032 -0.00029 2.58465 D42 -1.15275 -0.00005 0.00093 0.00245 0.00339 -1.14936 D43 -0.30088 -0.00018 0.00012 -0.00280 -0.00267 -0.30356 D44 -1.68278 -0.00014 -0.00038 -0.00046 -0.00084 -1.68362 D45 0.86271 -0.00005 0.00053 0.00231 0.00285 0.86556 D46 1.63473 -0.00017 0.00002 -0.00348 -0.00346 1.63127 D47 0.25283 -0.00013 -0.00048 -0.00115 -0.00163 0.25121 D48 2.79832 -0.00004 0.00043 0.00162 0.00206 2.80039 D49 -3.07331 -0.00042 0.00048 -0.00483 -0.00435 -3.07766 D50 1.82798 -0.00038 -0.00002 -0.00249 -0.00252 1.82546 D51 -1.90972 -0.00029 0.00088 0.00027 0.00117 -1.90854 D52 1.00308 0.00008 0.00038 0.00132 0.00169 1.00477 D53 -2.11914 0.00013 0.00160 -0.00011 0.00146 -2.11768 D54 -3.14148 -0.00006 -0.00022 0.00064 0.00041 -3.14106 D55 0.01949 -0.00001 0.00100 -0.00079 0.00018 0.01968 D56 -1.48439 -0.00020 0.00049 -0.00095 -0.00045 -1.48484 D57 1.67658 -0.00014 0.00172 -0.00238 -0.00068 1.67590 D58 -0.89434 -0.00013 0.00053 -0.00007 0.00046 -0.89388 D59 2.26663 -0.00008 0.00175 -0.00150 0.00022 2.26686 D60 -0.95858 -0.00011 -0.00034 -0.00151 -0.00184 -0.96042 D61 -3.06618 -0.00016 -0.00032 -0.00508 -0.00539 -3.07157 D62 1.15911 -0.00015 -0.00058 -0.00180 -0.00237 1.15674 D63 -3.11233 -0.00005 0.00032 -0.00310 -0.00279 -3.11512 D64 1.06325 -0.00010 0.00034 -0.00668 -0.00633 1.05691 D65 -0.99465 -0.00009 0.00008 -0.00339 -0.00332 -0.99796 D66 1.07966 0.00010 -0.00041 0.00052 0.00012 1.07978 D67 -1.02795 0.00004 -0.00039 -0.00305 -0.00342 -1.03137 D68 -3.08584 0.00005 -0.00065 0.00023 -0.00041 -3.08625 D69 1.52185 -0.00015 -0.00002 -0.00148 -0.00151 1.52034 D70 -0.58576 -0.00020 0.00000 -0.00505 -0.00505 -0.59081 D71 -2.64365 -0.00019 -0.00026 -0.00177 -0.00204 -2.64568 D72 2.31632 0.00018 -0.00053 0.00264 0.00211 2.31843 D73 -2.58639 0.00014 -0.00002 0.00034 0.00031 -2.58608 D74 1.15106 0.00005 -0.00093 -0.00240 -0.00335 1.14771 D75 0.30133 0.00018 -0.00013 0.00278 0.00265 0.30399 D76 1.68181 0.00014 0.00038 0.00048 0.00086 1.68267 D77 -0.86392 0.00005 -0.00053 -0.00226 -0.00281 -0.86673 D78 -1.63432 0.00017 -0.00002 0.00346 0.00344 -1.63088 D79 -0.25385 0.00013 0.00048 0.00116 0.00164 -0.25220 D80 -2.79958 0.00004 -0.00042 -0.00158 -0.00202 -2.80160 D81 3.07428 0.00042 -0.00048 0.00479 0.00431 3.07859 D82 -1.82843 0.00038 0.00002 0.00249 0.00251 -1.82592 D83 1.90902 0.00029 -0.00088 -0.00025 -0.00115 1.90787 D84 1.59066 -0.00005 -0.00002 -0.00044 -0.00046 1.59020 D85 2.75383 0.00000 0.00021 -0.00071 -0.00051 2.75331 D86 -1.94310 -0.00008 0.00071 -0.00080 -0.00009 -1.94319 D87 -0.00034 0.00000 0.00000 0.00002 0.00002 -0.00032 D88 1.98236 -0.00048 0.00011 -0.00476 -0.00468 1.97768 D89 -2.12331 -0.00010 0.00144 -0.00397 -0.00249 -2.12579 D90 -0.96014 -0.00005 0.00167 -0.00424 -0.00254 -0.96268 D91 0.62611 -0.00013 0.00218 -0.00432 -0.00211 0.62400 D92 2.56887 -0.00005 0.00146 -0.00351 -0.00201 2.56686 D93 -1.73162 -0.00053 0.00157 -0.00829 -0.00670 -1.73832 D94 -0.59395 -0.00004 0.00018 -0.00382 -0.00363 -0.59758 D95 -2.65786 -0.00027 0.00018 -0.00669 -0.00652 -2.66437 D96 1.51525 0.00003 0.00023 -0.00244 -0.00221 1.51304 D97 -0.05834 -0.00012 0.00006 -0.00362 -0.00355 -0.06189 D98 0.00061 0.00000 0.00000 -0.00005 -0.00005 0.00056 D99 2.10285 -0.00005 0.00023 -0.00011 0.00012 2.10297 D100 -2.09668 -0.00027 0.00033 -0.00500 -0.00467 -2.10135 D101 0.53331 -0.00002 -0.00016 -0.00097 -0.00113 0.53218 D102 -2.10149 0.00005 -0.00023 0.00002 -0.00022 -2.10170 D103 0.00075 0.00000 0.00000 -0.00005 -0.00005 0.00070 D104 2.08440 -0.00022 0.00010 -0.00494 -0.00484 2.07957 D105 -1.56879 0.00004 -0.00040 -0.00091 -0.00130 -1.57009 D106 2.09803 0.00027 -0.00034 0.00491 0.00457 2.10260 D107 -2.08291 0.00022 -0.00010 0.00484 0.00474 -2.07818 D108 0.00074 0.00000 0.00000 -0.00004 -0.00005 0.00069 D109 2.63073 0.00025 -0.00050 0.00399 0.00349 2.63422 D110 -0.53238 0.00002 0.00016 0.00091 0.00107 -0.53131 D111 1.56986 -0.00004 0.00039 0.00084 0.00124 1.57109 D112 -2.62968 -0.00025 0.00049 -0.00404 -0.00355 -2.63323 D113 0.00032 0.00000 0.00000 -0.00001 -0.00001 0.00030 D114 -2.84035 -0.00010 -0.00017 0.00327 0.00311 -2.83724 D115 -1.66388 0.00027 -0.00022 0.00650 0.00629 -1.65759 D116 1.91697 0.00006 -0.00015 0.00391 0.00376 1.92073 D117 -2.10641 -0.00004 -0.00071 0.00493 0.00421 -2.10220 D118 0.09651 0.00025 -0.00009 0.00630 0.00622 0.10273 D119 -0.70624 -0.00024 0.00049 -0.00047 0.00003 -0.70621 D120 0.47023 0.00013 0.00043 0.00277 0.00320 0.47343 D121 -2.23210 -0.00007 0.00051 0.00017 0.00067 -2.23143 D122 0.02770 -0.00017 -0.00006 0.00120 0.00112 0.02883 D123 2.23063 0.00011 0.00056 0.00257 0.00313 2.23376 D124 1.52535 -0.00016 -0.00002 -0.00061 -0.00062 1.52473 D125 2.70182 0.00021 -0.00007 0.00262 0.00255 2.70438 D126 -0.00051 0.00000 0.00000 0.00002 0.00003 -0.00048 D127 2.25930 -0.00010 -0.00056 0.00105 0.00047 2.25977 D128 -1.82097 0.00019 0.00006 0.00242 0.00249 -1.81848 D129 0.42453 0.00002 -0.00012 0.00312 0.00299 0.42753 D130 0.09754 0.00023 -0.00013 0.00618 0.00605 0.10359 D131 2.42368 -0.00022 -0.00006 0.00195 0.00189 2.42557 D132 -1.82747 -0.00005 -0.00007 0.00342 0.00336 -1.82411 D133 0.59486 0.00004 -0.00018 0.00379 0.00359 0.59845 D134 -1.51436 -0.00003 -0.00023 0.00242 0.00218 -1.51218 D135 2.65876 0.00027 -0.00019 0.00665 0.00647 2.66523 D136 0.05899 0.00012 -0.00007 0.00359 0.00351 0.06251 D137 -1.52591 0.00016 0.00002 0.00065 0.00066 -1.52526 D138 -2.70241 -0.00021 0.00007 -0.00257 -0.00251 -2.70491 D139 -2.26086 0.00010 0.00056 -0.00101 -0.00042 -2.26129 D140 -0.00051 0.00000 0.00000 0.00002 0.00003 -0.00048 D141 1.81994 -0.00019 -0.00006 -0.00237 -0.00244 1.81751 D142 2.83971 0.00010 0.00017 -0.00323 -0.00307 2.83664 D143 1.66322 -0.00027 0.00022 -0.00645 -0.00624 1.65698 D144 2.10476 0.00004 0.00071 -0.00488 -0.00415 2.10061 D145 -1.91807 -0.00006 0.00015 -0.00385 -0.00370 -1.92177 D146 -0.09762 -0.00025 0.00009 -0.00625 -0.00617 -0.10378 D147 0.70480 0.00024 -0.00048 0.00055 0.00006 0.70487 D148 -0.47169 -0.00013 -0.00043 -0.00268 -0.00311 -0.47479 D149 -0.03014 0.00017 0.00006 -0.00111 -0.00102 -0.03117 D150 2.23021 0.00007 -0.00050 -0.00008 -0.00057 2.22964 D151 -2.23252 -0.00011 -0.00056 -0.00247 -0.00303 -2.23556 D152 -0.42514 -0.00002 0.00013 -0.00309 -0.00297 -0.42811 D153 -0.09863 -0.00023 0.00013 -0.00613 -0.00599 -0.10461 D154 -2.42491 0.00022 0.00006 -0.00190 -0.00184 -2.42675 D155 1.82621 0.00005 0.00008 -0.00336 -0.00330 1.82291 D156 -0.50935 -0.00002 0.00014 -0.00021 -0.00007 -0.50942 D157 0.00050 0.00000 0.00000 -0.00002 -0.00002 0.00048 D158 0.53138 -0.00016 0.00019 -0.00135 -0.00116 0.53022 D159 -0.02075 0.00008 -0.00006 0.00174 0.00169 -0.01906 D160 -2.11881 -0.00011 -0.00032 -0.00219 -0.00251 -2.12133 D161 2.10596 0.00028 0.00056 0.00133 0.00190 2.10785 D162 0.00019 0.00000 0.00000 -0.00001 -0.00001 0.00018 D163 0.51004 0.00002 -0.00014 0.00018 0.00004 0.51008 D164 1.04092 -0.00014 0.00005 -0.00115 -0.00110 1.03982 D165 0.48879 0.00010 -0.00020 0.00194 0.00175 0.49054 D166 -1.60928 -0.00008 -0.00046 -0.00199 -0.00245 -1.61173 D167 2.61549 0.00030 0.00043 0.00153 0.00196 2.61745 D168 -1.04042 0.00014 -0.00005 0.00112 0.00107 -1.03935 D169 -0.53057 0.00016 -0.00019 0.00131 0.00113 -0.52944 D170 0.00031 0.00000 0.00000 -0.00001 -0.00002 0.00030 D171 -0.55182 0.00024 -0.00025 0.00308 0.00284 -0.54899 D172 -2.64988 0.00006 -0.00050 -0.00086 -0.00137 -2.65125 D173 1.57489 0.00044 0.00038 0.00267 0.00304 1.57793 D174 -0.48761 -0.00010 0.00020 -0.00199 -0.00180 -0.48941 D175 0.02224 -0.00008 0.00006 -0.00180 -0.00175 0.02049 D176 0.55312 -0.00024 0.00025 -0.00313 -0.00289 0.55023 D177 0.00099 0.00000 0.00000 -0.00004 -0.00004 0.00095 D178 -2.09708 -0.00019 -0.00026 -0.00397 -0.00424 -2.10132 D179 2.12769 0.00020 0.00063 -0.00045 0.00017 2.12786 D180 1.60998 0.00008 0.00046 0.00196 0.00242 1.61241 D181 2.11983 0.00011 0.00032 0.00215 0.00248 2.12231 D182 2.65071 -0.00006 0.00050 0.00083 0.00133 2.65205 D183 2.09858 0.00018 0.00026 0.00392 0.00419 2.10277 D184 0.00052 0.00000 0.00000 -0.00002 -0.00002 0.00050 D185 -2.05790 0.00038 0.00088 0.00351 0.00439 -2.05351 D186 -2.61492 -0.00030 -0.00043 -0.00155 -0.00198 -2.61690 D187 -2.10507 -0.00028 -0.00056 -0.00136 -0.00193 -2.10700 D188 -1.57419 -0.00044 -0.00038 -0.00269 -0.00307 -1.57726 D189 -2.12632 -0.00020 -0.00063 0.00040 -0.00022 -2.12654 D190 2.05880 -0.00038 -0.00088 -0.00353 -0.00442 2.05438 D191 0.00038 0.00000 0.00000 -0.00001 -0.00001 0.00037 D192 -0.29201 0.00050 -0.00017 0.00664 0.00649 -0.28552 D193 1.27753 0.00020 0.00029 0.00172 0.00203 1.27955 D194 -1.88761 0.00030 -0.00045 0.00041 -0.00002 -1.88763 D195 0.04367 0.00012 -0.00005 0.00276 0.00271 0.04638 D196 1.61320 -0.00019 0.00041 -0.00216 -0.00175 1.61145 D197 -1.55194 -0.00008 -0.00033 -0.00347 -0.00380 -1.55573 D198 -0.91721 0.00000 -0.00029 0.00247 0.00217 -0.91504 D199 0.65233 -0.00031 0.00017 -0.00246 -0.00230 0.65003 D200 -2.51281 -0.00020 -0.00057 -0.00377 -0.00434 -2.51716 D201 -2.58911 -0.00006 -0.00106 0.00117 0.00014 -2.58897 D202 -1.01958 -0.00036 -0.00060 -0.00375 -0.00433 -1.02390 D203 2.09847 -0.00026 -0.00134 -0.00506 -0.00637 2.09210 D204 1.61231 0.00006 0.00001 0.00249 0.00250 1.61480 D205 -3.10135 -0.00024 0.00047 -0.00243 -0.00196 -3.10331 D206 0.01670 -0.00014 -0.00027 -0.00374 -0.00401 0.01269 D207 0.29334 -0.00051 0.00016 -0.00669 -0.00654 0.28681 D208 -1.27767 -0.00020 -0.00030 -0.00173 -0.00204 -1.27971 D209 1.88744 -0.00030 0.00045 -0.00040 0.00003 1.88747 D210 -0.04319 -0.00012 0.00005 -0.00279 -0.00274 -0.04593 D211 -1.61420 0.00019 -0.00041 0.00217 0.00176 -1.61244 D212 1.55091 0.00009 0.00033 0.00350 0.00383 1.55473 D213 0.91772 0.00000 0.00029 -0.00248 -0.00218 0.91554 D214 -0.65330 0.00031 -0.00017 0.00248 0.00232 -0.65098 D215 2.51181 0.00020 0.00057 0.00381 0.00438 2.51620 D216 -1.61145 -0.00007 -0.00002 -0.00253 -0.00254 -1.61400 D217 3.10072 0.00024 -0.00047 0.00243 0.00196 3.10267 D218 -0.01736 0.00014 0.00027 0.00376 0.00402 -0.01334 D219 2.58985 0.00006 0.00106 -0.00120 -0.00016 2.58969 D220 1.01883 0.00037 0.00060 0.00376 0.00434 1.02317 D221 -2.09924 0.00026 0.00134 0.00509 0.00640 -2.09284 D222 -0.65734 0.00025 0.00099 0.00690 0.00789 -0.64946 D223 -1.45557 0.00023 0.00075 0.00564 0.00637 -1.44920 D224 -0.02860 0.00024 0.00044 0.00636 0.00680 -0.02180 D225 3.09410 0.00031 -0.00016 0.00522 0.00507 3.09917 D226 0.65776 -0.00025 -0.00099 -0.00691 -0.00791 0.64985 D227 1.45518 -0.00023 -0.00075 -0.00562 -0.00636 1.44882 D228 0.02887 -0.00024 -0.00044 -0.00637 -0.00681 0.02206 D229 -3.09386 -0.00031 0.00016 -0.00521 -0.00506 -3.09892 Item Value Threshold Converged? Maximum Force 0.001295 0.000450 NO RMS Force 0.000266 0.000300 YES Maximum Displacement 0.012868 0.001800 NO RMS Displacement 0.001812 0.001200 NO Predicted change in Energy=-9.706400D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.276957 0.673116 -0.674791 2 6 0 -1.063469 1.289681 -0.035605 3 6 0 -1.064364 -1.289265 -0.037149 4 6 0 -2.277375 -0.671088 -0.675696 5 6 0 -0.980672 0.762309 1.405307 6 1 0 -0.043933 1.146096 1.885763 7 1 0 -1.851927 1.153939 1.987630 8 6 0 -0.981682 -0.763749 1.404446 9 1 0 -0.045818 -1.149389 1.885109 10 1 0 -1.853866 -1.154866 1.985733 11 1 0 -1.093688 -2.406145 -0.053780 12 1 0 -1.092069 2.406599 -0.050767 13 6 0 0.157945 -0.773584 -0.814025 14 1 0 0.141908 -1.181912 -1.856693 15 6 0 0.158293 0.774160 -0.813474 16 1 0 0.141919 1.183278 -1.855817 17 6 0 1.466819 -1.144232 -0.152888 18 6 0 1.467574 1.143762 -0.152565 19 8 0 2.013950 -2.208163 0.085260 20 8 0 2.015516 2.207264 0.085627 21 8 0 2.177634 -0.000523 0.225049 22 1 0 -3.066156 -1.317218 -1.070861 23 1 0 -3.065317 1.320283 -1.069100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503750 0.000000 3 C 2.393305 2.578947 0.000000 4 C 1.344204 2.393303 1.503756 0.000000 5 C 2.452574 1.536621 2.509311 2.840183 0.000000 6 H 3.430240 2.179845 3.266474 3.853763 1.120540 7 H 2.738672 2.175677 3.269439 3.256537 1.118731 8 C 2.839990 2.509384 1.536619 2.452426 1.526059 9 H 3.853906 3.267081 2.179925 3.430210 2.181457 10 H 3.255597 3.268998 2.175644 2.737993 2.185160 11 H 3.356729 3.695994 1.117388 2.190506 3.490102 12 H 2.190509 1.117387 3.695993 3.356731 2.199148 13 C 2.835679 2.520883 1.537369 2.441398 2.929310 14 H 3.269393 3.298192 2.185718 2.740188 3.959903 15 C 2.441287 1.537383 2.520971 2.835525 2.494068 16 H 2.739717 2.185739 3.297900 3.268692 3.474530 17 C 4.194162 3.512840 2.537976 3.810012 3.471756 18 C 3.809953 2.537942 3.513354 4.194281 2.926838 19 O 5.224111 4.660475 3.214868 4.621378 4.419728 20 O 4.621382 3.215090 4.661164 5.224312 3.578630 21 O 4.594222 3.498187 3.498593 4.594356 3.456851 22 H 2.177415 3.446511 2.253112 1.093534 3.847738 23 H 1.093534 2.253097 3.446517 2.177425 3.283256 6 7 8 9 10 6 H 0.000000 7 H 1.810879 0.000000 8 C 2.181410 2.185168 0.000000 9 H 2.295486 2.928799 1.120534 0.000000 10 H 2.929211 2.308807 1.118737 1.810854 0.000000 11 H 4.181176 4.173305 2.199189 2.537076 2.510614 12 H 2.537244 2.510300 3.490120 4.181783 4.172733 13 C 3.318853 3.950216 2.494085 2.732778 3.468632 14 H 4.411365 4.920407 3.474527 3.746649 4.329906 15 C 2.732236 3.468631 2.929825 3.320249 3.950378 16 H 3.746378 4.329939 3.960140 4.412608 4.920120 17 C 3.418198 4.569189 2.926639 2.538017 3.949781 18 C 2.537606 3.949637 3.473001 3.420675 4.570337 19 O 4.327557 5.465140 3.577764 2.933105 4.436354 20 O 2.933922 4.436691 4.421470 4.330630 5.466850 21 O 3.001344 4.547179 3.457566 3.003237 4.548132 22 H 4.893197 4.115257 3.283064 4.229464 3.292229 23 H 4.229695 3.292960 3.847487 4.893261 4.114120 11 12 13 14 15 11 H 0.000000 12 H 4.812745 0.000000 13 C 2.193128 3.501237 0.000000 14 H 2.505182 4.202557 1.119886 0.000000 15 C 3.501275 2.193168 1.547744 2.216933 0.000000 16 H 4.202144 2.505484 2.216956 2.365190 1.119877 17 C 2.856299 4.377984 1.512493 2.158648 2.414300 18 C 4.378545 2.856028 2.414306 3.173358 1.512489 19 O 3.117041 5.564341 2.512267 2.885986 3.625664 20 O 5.565081 3.116957 3.625658 4.332381 2.512260 21 O 4.070173 4.069554 2.399259 3.142214 2.399250 22 H 2.472012 4.336407 3.279685 3.305680 3.851906 23 H 4.336411 2.472001 3.852111 4.143378 3.279521 16 17 18 19 20 16 H 0.000000 17 C 3.173741 0.000000 18 C 2.158701 2.287994 0.000000 19 O 4.332915 1.219843 3.404481 0.000000 20 O 2.885848 3.404480 1.219841 4.415427 0.000000 21 O 3.142534 1.398629 1.398630 2.218109 2.218117 22 H 4.142510 4.628225 5.239695 5.285630 6.291489 23 H 3.305156 5.239613 4.627991 6.291378 5.285357 21 22 23 21 O 0.000000 22 H 5.559713 0.000000 23 H 5.559486 2.637502 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 2.347378 -0.673131 -0.649788 2 6 0 1.122385 -1.289729 -0.032971 3 6 0 1.123324 1.289217 -0.034330 4 6 0 2.347821 0.671073 -0.650597 5 6 0 1.013218 -0.762450 1.406218 6 1 0 0.067836 -1.146261 1.869414 7 1 0 1.873661 -1.154123 2.004372 8 6 0 1.014253 0.763609 1.405474 9 1 0 0.069746 1.149224 1.868944 10 1 0 1.875649 1.154682 2.002661 11 1 0 1.152954 2.406098 -0.050350 12 1 0 1.151251 -2.406646 -0.047679 13 6 0 -0.084557 0.773596 -0.833494 14 1 0 -0.049427 1.181991 -1.875667 15 6 0 -0.084924 -0.774148 -0.833050 16 1 0 -0.049468 -1.183199 -1.874945 17 6 0 -1.405317 1.144210 -0.196412 18 6 0 -1.406091 -1.143784 -0.196252 19 8 0 -1.956710 2.208130 0.031746 20 8 0 -1.958310 -2.207297 0.031797 21 8 0 -2.122940 0.000482 0.168371 22 1 0 3.143710 1.317223 -1.031210 23 1 0 3.142823 -1.320279 -1.029636 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2965653 0.9051590 0.6755803 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.5725984211 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.159780363706 A.U. after 11 cycles Convg = 0.5393D-08 -V/T = 0.9966 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 -0.000307547 -0.000152031 0.000297398 2 6 0.000402861 -0.000875775 0.000439557 3 6 0.000404727 0.000876846 0.000443336 4 6 -0.000307717 0.000153623 0.000296720 5 6 -0.000268904 -0.000427964 -0.001213209 6 1 -0.000265213 0.000553135 0.000372091 7 1 0.000130132 -0.000043674 0.000196961 8 6 -0.000267270 0.000430919 -0.001211889 9 1 -0.000262301 -0.000549193 0.000362535 10 1 0.000131336 0.000042337 0.000198540 11 1 0.000166943 -0.000411846 0.000072262 12 1 0.000167679 0.000412690 0.000068124 13 6 -0.000053612 -0.001340621 0.001381169 14 1 0.000339888 -0.000145156 -0.000351285 15 6 -0.000050684 0.001333324 0.001397033 16 1 0.000342452 0.000146860 -0.000351725 17 6 -0.000103490 0.001170076 -0.000817008 18 6 -0.000105800 -0.001173190 -0.000817378 19 8 -0.000632033 -0.000041407 0.000291874 20 8 -0.000632731 0.000041677 0.000294595 21 8 0.000863684 0.000000732 -0.000892817 22 1 0.000154654 0.000404754 -0.000228301 23 1 0.000152948 -0.000406115 -0.000228585 ------------------------------------------------------------------- Cartesian Forces: Max 0.001397033 RMS 0.000573823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000626287 RMS 0.000122629 Search for a local minimum. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 DE= -1.40D-04 DEPred=-9.71D-05 R= 1.45D+00 SS= 1.41D+00 RLast= 5.79D-02 DXNew= 5.0454D+00 1.7367D-01 Trust test= 1.45D+00 RLast= 5.79D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 DSYEVD returned Info= 2111 IAlg= 4 N= 63 NDim= 63 NE2= 496527 trying DSYEV. Eigenvalues --- 0.00711 0.00869 0.01016 0.01166 0.01416 Eigenvalues --- 0.01572 0.02008 0.02059 0.02256 0.02311 Eigenvalues --- 0.02394 0.02434 0.02744 0.03354 0.03435 Eigenvalues --- 0.03772 0.03912 0.04146 0.04418 0.04485 Eigenvalues --- 0.04630 0.04706 0.04909 0.05337 0.05502 Eigenvalues --- 0.05880 0.06163 0.06222 0.06588 0.06711 Eigenvalues --- 0.07684 0.07694 0.08274 0.08494 0.09838 Eigenvalues --- 0.09911 0.10898 0.13689 0.13880 0.15517 Eigenvalues --- 0.16777 0.17745 0.18599 0.20428 0.21389 Eigenvalues --- 0.21905 0.22243 0.23473 0.23669 0.25176 Eigenvalues --- 0.27356 0.28234 0.28451 0.31572 0.31684 Eigenvalues --- 0.32579 0.37143 0.37230 0.42365 0.51638 Eigenvalues --- 0.63768 0.95422 0.99625 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-1.96779833D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.81288 -0.79381 -0.03140 0.01233 Iteration 1 RMS(Cart)= 0.00213769 RMS(Int)= 0.00001603 Iteration 2 RMS(Cart)= 0.00000787 RMS(Int)= 0.00001290 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001290 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84168 0.00003 0.00128 -0.00108 0.00020 2.84187 R2 2.54018 -0.00050 -0.00047 0.00023 -0.00022 2.53996 R3 4.61336 0.00008 0.00095 -0.00058 0.00039 4.61375 R4 2.06648 -0.00027 -0.00082 -0.00010 -0.00091 2.06557 R5 2.90379 -0.00040 -0.00235 -0.00035 -0.00270 2.90109 R6 2.11156 0.00032 0.00092 0.00039 0.00131 2.11286 R7 2.90523 -0.00013 -0.00209 0.00020 -0.00189 2.90335 R8 4.13045 0.00012 0.00061 0.00265 0.00327 4.13372 R9 4.79602 -0.00031 0.00035 0.00187 0.00221 4.79823 R10 2.84169 0.00003 0.00128 -0.00108 0.00020 2.84188 R11 2.90379 -0.00041 -0.00236 -0.00035 -0.00270 2.90108 R12 2.11156 0.00032 0.00092 0.00038 0.00130 2.11286 R13 2.90521 -0.00013 -0.00203 0.00011 -0.00191 2.90329 R14 4.13041 0.00012 0.00066 0.00259 0.00325 4.13366 R15 4.79608 -0.00030 0.00039 0.00180 0.00219 4.79827 R16 4.61357 0.00008 0.00096 -0.00061 0.00036 4.61394 R17 2.06648 -0.00027 -0.00082 -0.00010 -0.00091 2.06557 R18 2.11751 0.00012 0.00132 -0.00074 0.00057 2.11809 R19 2.11410 -0.00001 0.00032 -0.00012 0.00020 2.11430 R20 2.88383 -0.00023 -0.00014 -0.00095 -0.00110 2.88273 R21 4.71310 -0.00031 -0.00040 -0.00072 -0.00114 4.71197 R22 4.79538 0.00021 0.00770 0.00777 0.01547 4.81085 R23 2.11750 0.00011 0.00132 -0.00075 0.00057 2.11807 R24 2.11411 -0.00001 0.00032 -0.00012 0.00020 2.11431 R25 4.71314 -0.00031 -0.00039 -0.00076 -0.00117 4.71197 R26 4.79616 0.00020 0.00764 0.00766 0.01530 4.81146 R27 4.14441 0.00001 -0.00483 0.00162 -0.00320 4.14121 R28 4.14449 0.00001 -0.00490 0.00171 -0.00319 4.14130 R29 2.11628 0.00020 -0.00032 0.00109 0.00077 2.11705 R30 2.92481 0.00025 0.00733 -0.00090 0.00640 2.93121 R31 2.85820 -0.00063 -0.00224 -0.00041 -0.00267 2.85553 R32 2.11626 0.00020 -0.00032 0.00110 0.00078 2.11704 R33 2.85819 -0.00063 -0.00225 -0.00040 -0.00266 2.85553 R34 2.30517 -0.00019 0.00053 -0.00022 0.00031 2.30548 R35 2.64303 0.00000 -0.00110 0.00053 -0.00054 2.64249 R36 2.30517 -0.00019 0.00053 -0.00022 0.00031 2.30548 R37 2.64303 0.00000 -0.00110 0.00053 -0.00054 2.64249 A1 1.99386 0.00002 -0.00014 0.00012 -0.00003 1.99383 A2 2.08563 0.00011 0.00297 0.00104 0.00398 2.08960 A3 1.61247 0.00008 0.00084 -0.00013 0.00071 1.61318 A4 2.20352 -0.00012 -0.00287 -0.00111 -0.00390 2.19962 A5 2.31063 0.00004 0.00138 -0.00060 0.00080 2.31143 A6 1.87690 -0.00010 -0.00172 -0.00025 -0.00197 1.87494 A7 1.96430 0.00005 0.00237 -0.00025 0.00212 1.96642 A8 1.64195 0.00008 0.00149 0.00010 0.00158 1.64353 A9 2.43660 -0.00007 -0.00046 -0.00048 -0.00094 2.43566 A10 1.93602 -0.00002 -0.00067 -0.00014 -0.00081 1.93521 A11 2.39569 0.00010 0.00132 -0.00063 0.00069 2.39638 A12 1.54054 0.00017 0.00207 0.00075 0.00281 1.54335 A13 1.62229 -0.00008 -0.00176 0.00120 -0.00056 1.62174 A14 1.65326 -0.00001 -0.00190 0.00052 -0.00138 1.65188 A15 0.93830 -0.00012 -0.00136 -0.00106 -0.00242 0.93588 A16 1.87674 -0.00010 -0.00170 -0.00024 -0.00195 1.87479 A17 1.96428 0.00005 0.00238 -0.00027 0.00211 1.96639 A18 1.64235 0.00008 0.00147 0.00010 0.00156 1.64392 A19 2.43664 -0.00007 -0.00048 -0.00046 -0.00093 2.43570 A20 1.93608 -0.00002 -0.00067 -0.00016 -0.00083 1.93525 A21 2.39572 0.00010 0.00129 -0.00061 0.00069 2.39641 A22 1.54037 0.00017 0.00206 0.00076 0.00281 1.54318 A23 1.62200 -0.00008 -0.00174 0.00121 -0.00053 1.62148 A24 1.65350 -0.00001 -0.00189 0.00051 -0.00138 1.65212 A25 0.93827 -0.00012 -0.00137 -0.00105 -0.00242 0.93586 A26 1.99386 0.00002 -0.00014 0.00012 -0.00002 1.99383 A27 1.61252 0.00008 0.00083 -0.00011 0.00072 1.61324 A28 2.20351 -0.00012 -0.00286 -0.00110 -0.00389 2.19962 A29 2.08564 0.00011 0.00296 0.00103 0.00396 2.08961 A30 2.31073 0.00004 0.00135 -0.00060 0.00076 2.31149 A31 1.90664 -0.00001 -0.00162 0.00106 -0.00057 1.90607 A32 1.90286 0.00007 0.00446 -0.00120 0.00327 1.90613 A33 1.92052 0.00002 0.00030 0.00021 0.00051 1.92103 A34 1.88385 -0.00006 -0.00353 -0.00115 -0.00467 1.87917 A35 1.92122 0.00005 0.00315 0.00086 0.00402 1.92524 A36 1.56885 -0.00001 0.00059 0.00172 0.00230 1.57115 A37 1.92820 -0.00006 -0.00281 0.00019 -0.00263 1.92557 A38 2.52708 0.00006 0.00356 -0.00094 0.00263 2.52971 A39 1.57535 0.00005 0.00079 -0.00001 0.00077 1.57612 A40 1.72462 -0.00016 -0.00191 -0.00194 -0.00385 1.72076 A41 1.92044 0.00003 0.00030 0.00021 0.00051 1.92095 A42 1.90675 -0.00002 -0.00162 0.00104 -0.00059 1.90617 A43 1.90281 0.00007 0.00446 -0.00118 0.00329 1.90610 A44 1.92129 0.00005 0.00315 0.00086 0.00401 1.92530 A45 1.92818 -0.00007 -0.00280 0.00017 -0.00262 1.92556 A46 1.57494 0.00005 0.00080 0.00003 0.00082 1.57576 A47 1.88381 -0.00006 -0.00353 -0.00114 -0.00467 1.87914 A48 1.56937 -0.00001 0.00056 0.00169 0.00224 1.57161 A49 2.52703 0.00006 0.00357 -0.00094 0.00264 2.52967 A50 1.72402 -0.00016 -0.00188 -0.00190 -0.00378 1.72023 A51 1.91286 -0.00010 -0.00111 0.00013 -0.00098 1.91188 A52 1.03984 -0.00009 -0.00100 -0.00022 -0.00122 1.03862 A53 0.97921 0.00008 0.00165 -0.00034 0.00131 0.98052 A54 1.62460 0.00007 0.00208 0.00095 0.00302 1.62762 A55 1.52901 -0.00008 -0.00084 0.00012 -0.00071 1.52830 A56 2.58440 0.00017 0.00218 0.00123 0.00341 2.58781 A57 0.96893 0.00001 -0.00009 -0.00010 -0.00019 0.96874 A58 2.53757 -0.00001 0.00093 0.00133 0.00227 2.53983 A59 1.56664 -0.00005 -0.00080 -0.00001 -0.00081 1.56583 A60 1.57837 0.00022 0.00240 0.00169 0.00410 1.58247 A61 1.61396 0.00001 0.00125 0.00149 0.00274 1.61671 A62 2.41044 0.00000 0.00034 -0.00016 0.00018 2.41062 A63 1.73141 0.00011 0.00130 0.00077 0.00208 1.73349 A64 1.94438 0.00003 0.00049 -0.00114 -0.00065 1.94372 A65 1.90712 -0.00014 -0.00195 -0.00193 -0.00387 1.90324 A66 1.81801 -0.00005 -0.00201 0.00038 -0.00164 1.81638 A67 1.03994 -0.00009 -0.00100 -0.00023 -0.00123 1.03871 A68 0.97924 0.00008 0.00165 -0.00034 0.00131 0.98055 A69 1.52919 -0.00008 -0.00084 0.00011 -0.00072 1.52847 A70 1.62423 0.00007 0.00209 0.00096 0.00304 1.62727 A71 2.58450 0.00017 0.00218 0.00122 0.00341 2.58791 A72 1.91275 -0.00010 -0.00111 0.00014 -0.00096 1.91178 A73 0.96891 0.00001 -0.00009 -0.00010 -0.00019 0.96872 A74 1.56626 -0.00005 -0.00079 0.00000 -0.00078 1.56548 A75 2.53763 -0.00001 0.00093 0.00132 0.00225 2.53988 A76 1.57854 0.00022 0.00240 0.00169 0.00411 1.58264 A77 2.41032 0.00000 0.00036 -0.00016 0.00020 2.41052 A78 1.61424 0.00000 0.00125 0.00147 0.00272 1.61696 A79 1.73115 0.00011 0.00131 0.00077 0.00209 1.73324 A80 1.94442 0.00003 0.00048 -0.00114 -0.00066 1.94376 A81 1.81802 -0.00005 -0.00200 0.00038 -0.00162 1.81640 A82 1.90720 -0.00014 -0.00195 -0.00194 -0.00388 1.90332 A83 0.88778 -0.00006 -0.00157 -0.00080 -0.00237 0.88541 A84 1.96989 -0.00023 -0.00236 -0.00123 -0.00360 1.96629 A85 2.14274 0.00015 0.00342 0.00198 0.00539 2.14813 A86 1.40579 -0.00007 -0.00161 -0.00152 -0.00316 1.40263 A87 1.67979 -0.00014 -0.00203 -0.00191 -0.00397 1.67583 A88 1.65848 0.00018 0.00602 0.00403 0.01005 1.66854 A89 2.32845 -0.00025 -0.00364 0.00022 -0.00343 2.32501 A90 1.93642 0.00016 0.00310 -0.00035 0.00274 1.93915 A91 2.01807 0.00009 0.00050 0.00014 0.00067 2.01874 A92 0.88783 -0.00006 -0.00157 -0.00081 -0.00239 0.88545 A93 1.97017 -0.00023 -0.00236 -0.00124 -0.00360 1.96657 A94 2.14230 0.00015 0.00343 0.00200 0.00542 2.14772 A95 1.40565 -0.00006 -0.00161 -0.00152 -0.00315 1.40250 A96 1.68093 -0.00014 -0.00205 -0.00195 -0.00402 1.67691 A97 1.65719 0.00018 0.00607 0.00408 0.01014 1.66733 A98 2.32844 -0.00025 -0.00364 0.00023 -0.00343 2.32502 A99 1.93641 0.00017 0.00311 -0.00036 0.00273 1.93914 A100 2.01809 0.00009 0.00049 0.00014 0.00066 2.01875 A101 1.91565 -0.00022 -0.00204 0.00009 -0.00201 1.91364 D1 -1.00476 -0.00003 -0.00098 0.00017 -0.00080 -1.00557 D2 3.14102 0.00003 -0.00046 0.00068 0.00023 3.14124 D3 1.48465 0.00008 0.00057 -0.00064 -0.00007 1.48458 D4 0.89438 0.00007 -0.00011 0.00076 0.00066 0.89504 D5 2.11785 -0.00003 -0.00073 0.00276 0.00203 2.11988 D6 -0.01956 0.00003 -0.00021 0.00327 0.00306 -0.01650 D7 -1.67592 0.00009 0.00083 0.00195 0.00276 -1.67316 D8 -2.26620 0.00007 0.00015 0.00335 0.00349 -2.26270 D9 0.00016 0.00000 0.00000 -0.00001 -0.00001 0.00014 D10 -0.54131 0.00003 0.00039 0.00001 0.00041 -0.54090 D11 3.12108 0.00001 0.00040 0.00279 0.00317 3.12425 D12 0.54167 -0.00003 -0.00040 -0.00003 -0.00044 0.54124 D13 0.00020 0.00000 -0.00001 0.00000 -0.00001 0.00019 D14 -2.62058 -0.00002 0.00000 0.00277 0.00275 -2.61784 D15 -3.12095 -0.00001 -0.00034 -0.00283 -0.00315 -3.12411 D16 2.62076 0.00002 0.00005 -0.00281 -0.00273 2.61803 D17 -0.00002 0.00000 0.00006 -0.00003 0.00003 0.00001 D18 -1.59029 0.00001 0.00038 0.00006 0.00044 -1.58985 D19 -2.75332 -0.00002 0.00058 -0.00004 0.00055 -2.75277 D20 -0.00032 0.00000 0.00002 0.00001 0.00002 -0.00030 D21 1.94261 0.00002 0.00041 -0.00115 -0.00074 1.94186 D22 -1.97873 0.00013 0.00405 -0.00175 0.00232 -1.97641 D23 2.12590 0.00006 0.00243 0.00340 0.00585 2.13175 D24 0.96287 0.00004 0.00263 0.00330 0.00596 0.96883 D25 -2.56732 0.00005 0.00207 0.00335 0.00543 -2.56189 D26 -0.62439 0.00008 0.00247 0.00219 0.00466 -0.61972 D27 1.73746 0.00019 0.00610 0.00159 0.00772 1.74519 D28 3.07065 0.00010 0.00421 0.00175 0.00597 3.07661 D29 -1.15765 0.00005 0.00161 0.00029 0.00189 -1.15576 D30 0.95961 0.00003 0.00115 -0.00011 0.00105 0.96066 D31 -1.05775 0.00008 0.00559 0.00119 0.00678 -1.05097 D32 0.99714 0.00003 0.00298 -0.00027 0.00270 0.99984 D33 3.11440 0.00001 0.00253 -0.00067 0.00186 3.11626 D34 1.03095 0.00001 0.00281 0.00250 0.00531 1.03626 D35 3.08583 -0.00004 0.00020 0.00103 0.00124 3.08707 D36 -1.08010 -0.00006 -0.00025 0.00063 0.00040 -1.07970 D37 0.58978 0.00013 0.00435 0.00202 0.00637 0.59615 D38 2.64466 0.00008 0.00174 0.00056 0.00230 2.64696 D39 -1.52126 0.00006 0.00129 0.00016 0.00146 -1.51981 D40 -2.31848 -0.00010 -0.00192 -0.00072 -0.00264 -2.32112 D41 2.58465 -0.00007 -0.00023 0.00138 0.00116 2.58581 D42 -1.14936 -0.00003 0.00253 0.00289 0.00544 -1.14392 D43 -0.30356 -0.00008 -0.00230 -0.00042 -0.00272 -0.30628 D44 -1.68362 -0.00005 -0.00062 0.00168 0.00108 -1.68253 D45 0.86556 -0.00002 0.00214 0.00319 0.00536 0.87092 D46 1.63127 -0.00009 -0.00281 -0.00051 -0.00332 1.62794 D47 0.25121 -0.00006 -0.00113 0.00160 0.00048 0.25169 D48 2.80039 -0.00002 0.00163 0.00310 0.00476 2.80514 D49 -3.07766 -0.00019 -0.00372 0.00053 -0.00319 -3.08085 D50 1.82546 -0.00016 -0.00203 0.00263 0.00062 1.82608 D51 -1.90854 -0.00012 0.00073 0.00414 0.00489 -1.90365 D52 1.00477 0.00003 0.00097 -0.00017 0.00080 1.00557 D53 -2.11768 0.00003 0.00065 -0.00273 -0.00207 -2.11975 D54 -3.14106 -0.00003 0.00047 -0.00071 -0.00025 -3.14131 D55 0.01968 -0.00004 0.00016 -0.00328 -0.00312 0.01656 D56 -1.48484 -0.00008 -0.00055 0.00062 0.00007 -1.48477 D57 1.67590 -0.00009 -0.00086 -0.00194 -0.00280 1.67310 D58 -0.89388 -0.00007 0.00011 -0.00079 -0.00070 -0.89458 D59 2.26686 -0.00008 -0.00021 -0.00336 -0.00357 2.26329 D60 -0.96042 -0.00003 -0.00109 0.00013 -0.00097 -0.96139 D61 -3.07157 -0.00010 -0.00414 -0.00172 -0.00587 -3.07744 D62 1.15674 -0.00005 -0.00153 -0.00027 -0.00179 1.15494 D63 -3.11512 -0.00001 -0.00249 0.00073 -0.00177 -3.11689 D64 1.05691 -0.00008 -0.00554 -0.00113 -0.00667 1.05024 D65 -0.99796 -0.00003 -0.00293 0.00033 -0.00259 -1.00056 D66 1.07978 0.00006 0.00028 -0.00059 -0.00032 1.07946 D67 -1.03137 -0.00001 -0.00277 -0.00244 -0.00522 -1.03659 D68 -3.08625 0.00004 -0.00016 -0.00099 -0.00115 -3.08740 D69 1.52034 -0.00006 -0.00125 -0.00010 -0.00136 1.51899 D70 -0.59081 -0.00013 -0.00430 -0.00196 -0.00626 -0.59707 D71 -2.64568 -0.00008 -0.00170 -0.00050 -0.00219 -2.64787 D72 2.31843 0.00010 0.00190 0.00073 0.00264 2.32107 D73 -2.58608 0.00007 0.00025 -0.00133 -0.00110 -2.58717 D74 1.14771 0.00003 -0.00249 -0.00284 -0.00534 1.14237 D75 0.30399 0.00008 0.00229 0.00039 0.00268 0.30666 D76 1.68267 0.00005 0.00063 -0.00167 -0.00106 1.68161 D77 -0.86673 0.00002 -0.00211 -0.00317 -0.00530 -0.87203 D78 -1.63088 0.00009 0.00280 0.00050 0.00329 -1.62759 D79 -0.25220 0.00006 0.00114 -0.00157 -0.00044 -0.25264 D80 -2.80160 0.00002 -0.00160 -0.00307 -0.00468 -2.80628 D81 3.07859 0.00019 0.00368 -0.00055 0.00313 3.08171 D82 -1.82592 0.00016 0.00203 -0.00262 -0.00061 -1.82652 D83 1.90787 0.00012 -0.00071 -0.00412 -0.00485 1.90302 D84 1.59020 -0.00001 -0.00037 -0.00007 -0.00044 1.58977 D85 2.75331 0.00002 -0.00058 0.00003 -0.00056 2.75276 D86 -1.94319 -0.00002 -0.00040 0.00117 0.00078 -1.94241 D87 -0.00032 0.00000 0.00002 0.00001 0.00002 -0.00030 D88 1.97768 -0.00013 -0.00402 0.00176 -0.00228 1.97540 D89 -2.12579 -0.00006 -0.00248 -0.00337 -0.00586 -2.13166 D90 -0.96268 -0.00004 -0.00269 -0.00327 -0.00598 -0.96867 D91 0.62400 -0.00008 -0.00251 -0.00213 -0.00465 0.61935 D92 2.56686 -0.00005 -0.00210 -0.00329 -0.00540 2.56146 D93 -1.73832 -0.00018 -0.00613 -0.00154 -0.00770 -1.74602 D94 -0.59758 -0.00005 -0.00323 -0.00103 -0.00423 -0.60181 D95 -2.66437 -0.00008 -0.00565 0.00046 -0.00516 -2.66953 D96 1.51304 0.00001 -0.00192 0.00044 -0.00145 1.51159 D97 -0.06189 -0.00004 -0.00297 -0.00018 -0.00312 -0.06502 D98 0.00056 0.00000 -0.00004 -0.00002 -0.00006 0.00051 D99 2.10297 0.00003 0.00015 0.00196 0.00211 2.10508 D100 -2.10135 -0.00006 -0.00399 0.00119 -0.00279 -2.10414 D101 0.53218 0.00002 -0.00075 0.00014 -0.00060 0.53158 D102 -2.10170 -0.00003 -0.00023 -0.00201 -0.00224 -2.10395 D103 0.00070 0.00000 -0.00004 -0.00004 -0.00008 0.00062 D104 2.07957 -0.00009 -0.00418 -0.00080 -0.00498 2.07459 D105 -1.57009 -0.00001 -0.00094 -0.00185 -0.00279 -1.57288 D106 2.10260 0.00006 0.00391 -0.00125 0.00266 2.10526 D107 -2.07818 0.00009 0.00410 0.00073 0.00483 -2.07335 D108 0.00069 0.00000 -0.00004 -0.00004 -0.00008 0.00061 D109 2.63422 0.00008 0.00320 -0.00109 0.00212 2.63633 D110 -0.53131 -0.00002 0.00070 -0.00018 0.00051 -0.53080 D111 1.57109 0.00001 0.00088 0.00180 0.00268 1.57377 D112 -2.63323 -0.00008 -0.00325 0.00103 -0.00222 -2.63545 D113 0.00030 0.00000 -0.00001 -0.00002 -0.00003 0.00027 D114 -2.83724 -0.00001 0.00264 0.00102 0.00367 -2.83357 D115 -1.65759 0.00013 0.00526 0.00073 0.00601 -1.65158 D116 1.92073 0.00005 0.00318 0.00089 0.00407 1.92481 D117 -2.10220 0.00000 0.00381 0.00004 0.00387 -2.09833 D118 0.10273 0.00010 0.00519 0.00051 0.00572 0.10845 D119 -0.70621 -0.00009 -0.00009 0.00083 0.00074 -0.70547 D120 0.47343 0.00004 0.00253 0.00055 0.00308 0.47652 D121 -2.23143 -0.00003 0.00044 0.00071 0.00115 -2.23028 D122 0.02883 -0.00008 0.00108 -0.00014 0.00095 0.02977 D123 2.23376 0.00002 0.00246 0.00033 0.00279 2.23655 D124 1.52473 -0.00007 -0.00051 0.00015 -0.00036 1.52437 D125 2.70438 0.00007 0.00211 -0.00013 0.00198 2.70636 D126 -0.00048 0.00000 0.00002 0.00002 0.00005 -0.00044 D127 2.25977 -0.00005 0.00066 -0.00082 -0.00015 2.25962 D128 -1.81848 0.00005 0.00204 -0.00036 0.00169 -1.81679 D129 0.42753 0.00002 0.00260 0.00059 0.00318 0.43070 D130 0.10359 0.00009 0.00507 0.00032 0.00537 0.10896 D131 2.42557 -0.00014 0.00162 0.00081 0.00244 2.42802 D132 -1.82411 -0.00005 0.00285 0.00133 0.00419 -1.81993 D133 0.59845 0.00005 0.00320 0.00097 0.00414 0.60259 D134 -1.51218 -0.00001 0.00189 -0.00049 0.00137 -1.51081 D135 2.66523 0.00008 0.00561 -0.00051 0.00508 2.67031 D136 0.06251 0.00004 0.00294 0.00015 0.00307 0.06558 D137 -1.52526 0.00007 0.00054 -0.00012 0.00042 -1.52484 D138 -2.70491 -0.00007 -0.00207 0.00016 -0.00191 -2.70683 D139 -2.26129 0.00005 -0.00062 0.00089 0.00026 -2.26102 D140 -0.00048 0.00000 0.00002 0.00002 0.00005 -0.00044 D141 1.81751 -0.00005 -0.00200 0.00040 -0.00161 1.81590 D142 2.83664 0.00001 -0.00261 -0.00098 -0.00360 2.83304 D143 1.65698 -0.00013 -0.00522 -0.00070 -0.00594 1.65105 D144 2.10061 0.00000 -0.00377 0.00003 -0.00376 2.09685 D145 -1.92177 -0.00005 -0.00313 -0.00084 -0.00398 -1.92575 D146 -0.10378 -0.00010 -0.00515 -0.00047 -0.00563 -0.10941 D147 0.70487 0.00009 0.00017 -0.00075 -0.00059 0.70428 D148 -0.47479 -0.00004 -0.00245 -0.00047 -0.00292 -0.47771 D149 -0.03117 0.00008 -0.00100 0.00026 -0.00074 -0.03191 D150 2.22964 0.00003 -0.00036 -0.00060 -0.00096 2.22868 D151 -2.23556 -0.00002 -0.00237 -0.00023 -0.00261 -2.23817 D152 -0.42811 -0.00002 -0.00257 -0.00055 -0.00312 -0.43122 D153 -0.10461 -0.00009 -0.00502 -0.00028 -0.00529 -0.10990 D154 -2.42675 0.00014 -0.00158 -0.00076 -0.00235 -2.42910 D155 1.82291 0.00005 -0.00280 -0.00128 -0.00408 1.81883 D156 -0.50942 0.00002 -0.00010 0.00025 0.00015 -0.50927 D157 0.00048 0.00000 -0.00002 -0.00002 -0.00003 0.00045 D158 0.53022 -0.00006 -0.00109 0.00003 -0.00106 0.52916 D159 -0.01906 0.00003 0.00144 -0.00002 0.00143 -0.01763 D160 -2.12133 -0.00002 -0.00200 -0.00086 -0.00285 -2.12417 D161 2.10785 0.00016 0.00120 0.00177 0.00298 2.11084 D162 0.00018 0.00000 -0.00001 0.00000 -0.00001 0.00017 D163 0.51008 -0.00002 0.00008 -0.00027 -0.00020 0.50988 D164 1.03982 -0.00008 -0.00100 -0.00023 -0.00122 1.03860 D165 0.49054 0.00001 0.00153 -0.00028 0.00126 0.49180 D166 -1.61173 -0.00005 -0.00190 -0.00111 -0.00301 -1.61474 D167 2.61745 0.00013 0.00129 0.00152 0.00282 2.62027 D168 -1.03935 0.00008 0.00097 0.00021 0.00118 -1.03817 D169 -0.52944 0.00006 0.00106 -0.00006 0.00099 -0.52845 D170 0.00030 0.00000 -0.00001 -0.00002 -0.00003 0.00027 D171 -0.54899 0.00009 0.00252 -0.00006 0.00246 -0.54653 D172 -2.65125 0.00004 -0.00092 -0.00090 -0.00182 -2.65307 D173 1.57793 0.00022 0.00227 0.00173 0.00401 1.58194 D174 -0.48941 -0.00001 -0.00157 0.00024 -0.00134 -0.49075 D175 0.02049 -0.00003 -0.00149 -0.00003 -0.00153 0.01896 D176 0.55023 -0.00009 -0.00256 0.00001 -0.00255 0.54768 D177 0.00095 0.00000 -0.00003 -0.00004 -0.00007 0.00088 D178 -2.10132 -0.00005 -0.00347 -0.00087 -0.00434 -2.10566 D179 2.12786 0.00013 -0.00027 0.00176 0.00149 2.12935 D180 1.61241 0.00005 0.00188 0.00110 0.00297 1.61538 D181 2.12231 0.00002 0.00197 0.00083 0.00279 2.12509 D182 2.65205 -0.00004 0.00090 0.00087 0.00176 2.65381 D183 2.10277 0.00005 0.00343 0.00082 0.00425 2.10701 D184 0.00050 0.00000 -0.00001 -0.00001 -0.00003 0.00047 D185 -2.05351 0.00018 0.00318 0.00262 0.00581 -2.04770 D186 -2.61690 -0.00013 -0.00131 -0.00153 -0.00285 -2.61975 D187 -2.10700 -0.00016 -0.00122 -0.00180 -0.00304 -2.11004 D188 -1.57726 -0.00022 -0.00229 -0.00176 -0.00406 -1.58132 D189 -2.12654 -0.00013 0.00024 -0.00181 -0.00158 -2.12812 D190 2.05438 -0.00018 -0.00320 -0.00264 -0.00585 2.04853 D191 0.00037 0.00000 -0.00001 -0.00001 -0.00002 0.00035 D192 -0.28552 0.00017 0.00555 -0.00138 0.00418 -0.28134 D193 1.27955 -0.00004 0.00180 -0.00551 -0.00369 1.27586 D194 -1.88763 0.00003 0.00012 -0.00522 -0.00509 -1.89272 D195 0.04638 0.00005 0.00227 0.00013 0.00239 0.04878 D196 1.61145 -0.00017 -0.00148 -0.00400 -0.00548 1.60598 D197 -1.55573 -0.00010 -0.00316 -0.00371 -0.00687 -1.56260 D198 -0.91504 0.00001 0.00203 -0.00002 0.00201 -0.91303 D199 0.65003 -0.00021 -0.00171 -0.00415 -0.00586 0.64417 D200 -2.51716 -0.00014 -0.00339 -0.00386 -0.00725 -2.52441 D201 -2.58897 -0.00001 0.00059 -0.00152 -0.00093 -2.58990 D202 -1.02390 -0.00022 -0.00315 -0.00565 -0.00880 -1.03270 D203 2.09210 -0.00016 -0.00483 -0.00536 -0.01019 2.08190 D204 1.61480 0.00005 0.00204 0.00055 0.00257 1.61738 D205 -3.10331 -0.00016 -0.00171 -0.00359 -0.00530 -3.10861 D206 0.01269 -0.00009 -0.00339 -0.00330 -0.00669 0.00600 D207 0.28681 -0.00017 -0.00558 0.00134 -0.00425 0.28256 D208 -1.27971 0.00004 -0.00181 0.00552 0.00369 -1.27602 D209 1.88747 -0.00002 -0.00011 0.00524 0.00511 1.89258 D210 -0.04593 -0.00005 -0.00229 -0.00015 -0.00243 -0.04836 D211 -1.61244 0.00017 0.00149 0.00403 0.00551 -1.60693 D212 1.55473 0.00010 0.00318 0.00375 0.00693 1.56167 D213 0.91554 -0.00001 -0.00205 -0.00001 -0.00205 0.91349 D214 -0.65098 0.00021 0.00173 0.00417 0.00589 -0.64509 D215 2.51620 0.00014 0.00342 0.00389 0.00732 2.52351 D216 -1.61400 -0.00005 -0.00207 -0.00058 -0.00264 -1.61664 D217 3.10267 0.00016 0.00170 0.00360 0.00530 3.10797 D218 -0.01334 0.00009 0.00340 0.00332 0.00672 -0.00661 D219 2.58969 0.00001 -0.00061 0.00148 0.00087 2.59055 D220 1.02317 0.00023 0.00316 0.00565 0.00881 1.03198 D221 -2.09284 0.00016 0.00485 0.00537 0.01023 -2.08261 D222 -0.64946 0.00015 0.00627 0.00695 0.01323 -0.63623 D223 -1.44920 0.00016 0.00514 0.00570 0.01082 -1.43838 D224 -0.02180 0.00016 0.00575 0.00557 0.01131 -0.01049 D225 3.09917 0.00021 0.00433 0.00581 0.01011 3.10928 D226 0.64985 -0.00015 -0.00629 -0.00695 -0.01324 0.63661 D227 1.44882 -0.00016 -0.00513 -0.00569 -0.01079 1.43803 D228 0.02206 -0.00016 -0.00575 -0.00558 -0.01132 0.01074 D229 -3.09892 -0.00021 -0.00432 -0.00581 -0.01010 -3.10902 Item Value Threshold Converged? Maximum Force 0.000626 0.000450 NO RMS Force 0.000123 0.000300 YES Maximum Displacement 0.022553 0.001800 NO RMS Displacement 0.002137 0.001200 NO Predicted change in Energy=-5.188995D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.276829 0.673060 -0.673213 2 6 0 -1.062962 1.289640 -0.034513 3 6 0 -1.063849 -1.289208 -0.036048 4 6 0 -2.277246 -0.671027 -0.674105 5 6 0 -0.982777 0.762033 1.404935 6 1 0 -0.049081 1.150181 1.888505 7 1 0 -1.854428 1.150915 1.988713 8 6 0 -0.983733 -0.763443 1.404074 9 1 0 -0.050853 -1.153373 1.887772 10 1 0 -1.856236 -1.151876 1.986886 11 1 0 -1.091206 -2.406846 -0.051329 12 1 0 -1.089574 2.407316 -0.048355 13 6 0 0.158189 -0.775284 -0.812512 14 1 0 0.145223 -1.183065 -1.855873 15 6 0 0.158553 0.775845 -0.811942 16 1 0 0.145284 1.184435 -1.854977 17 6 0 1.468268 -1.143210 -0.155478 18 6 0 1.469027 1.142703 -0.155107 19 8 0 2.012334 -2.208525 0.084348 20 8 0 2.013917 2.207578 0.084800 21 8 0 2.185094 -0.000551 0.213115 22 1 0 -3.066835 -1.313440 -1.072368 23 1 0 -3.066019 1.316495 -1.070616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503855 0.000000 3 C 2.393282 2.578849 0.000000 4 C 1.344088 2.393278 1.503861 0.000000 5 C 2.449731 1.535190 2.508107 2.837555 0.000000 6 H 3.428251 2.178395 3.268682 3.853374 1.120842 7 H 2.737264 2.176949 3.267855 3.254051 1.118839 8 C 2.837386 2.508178 1.535187 2.449601 1.525477 9 H 3.853501 3.269229 2.178462 3.428221 2.184124 10 H 3.253216 3.267467 2.176925 2.736666 2.182807 11 H 3.358312 3.696632 1.118077 2.192625 3.489163 12 H 2.192638 1.118079 3.696634 3.358322 2.197820 13 C 2.836621 2.521984 1.536356 2.441591 2.929543 14 H 3.272648 3.300202 2.187438 2.743559 3.960892 15 C 2.441494 1.536384 2.522047 2.836468 2.493465 16 H 2.743119 2.187468 3.299912 3.271980 3.475338 17 C 4.194358 3.512907 2.539133 3.810617 3.474545 18 C 3.810569 2.539114 3.513378 4.194465 2.930868 19 O 5.222485 4.659263 3.212871 4.619486 4.420278 20 O 4.619505 3.213103 4.659910 5.222680 3.579460 21 O 4.598705 3.503681 3.504048 4.598823 3.469493 22 H 2.174769 3.445094 2.255327 1.093050 3.845506 23 H 1.093050 2.255320 3.445099 2.174771 3.282633 6 7 8 9 10 6 H 0.000000 7 H 1.808126 0.000000 8 C 2.184079 2.182814 0.000000 9 H 2.303555 2.927937 1.120836 0.000000 10 H 2.928302 2.302792 1.118844 1.808102 0.000000 11 H 4.183470 4.171563 2.197845 2.532517 2.512875 12 H 2.532675 2.512606 3.489192 4.184022 4.171070 13 C 3.323534 3.950662 2.493467 2.734628 3.469346 14 H 4.416125 4.922084 3.475324 3.748894 4.332852 15 C 2.734164 3.469356 2.930008 3.324784 3.950812 16 H 3.748682 4.332889 3.961101 4.417238 4.921824 17 C 3.426348 4.571747 2.930654 2.546116 3.955013 18 C 2.545792 3.954919 3.475696 3.428608 4.572811 19 O 4.334204 5.464823 3.578597 2.936397 4.438693 20 O 2.937244 4.439089 4.421917 4.337047 5.466438 21 O 3.020374 4.560303 3.470137 3.022075 4.561158 22 H 4.893162 4.112565 3.282465 4.228971 3.294038 23 H 4.229181 3.294672 3.845276 4.893213 4.111538 11 12 13 14 15 11 H 0.000000 12 H 4.814163 0.000000 13 C 2.191434 3.502826 0.000000 14 H 2.506546 4.205078 1.120292 0.000000 15 C 3.502849 2.191479 1.551130 2.219753 0.000000 16 H 4.204682 2.506830 2.219775 2.367501 1.120288 17 C 2.856314 4.377244 1.511082 2.154850 2.414347 18 C 4.377769 2.856061 2.414364 3.170845 1.511079 19 O 3.112829 5.562862 2.509261 2.881342 3.625784 20 O 5.563562 3.112761 3.625791 4.330668 2.509259 21 O 4.073614 4.073038 2.400097 3.136897 2.400084 22 H 2.478137 4.336149 3.279926 3.308806 3.851761 23 H 4.336138 2.478153 3.851970 4.144455 3.279798 16 17 18 19 20 16 H 0.000000 17 C 3.171201 0.000000 18 C 2.154901 2.285913 0.000000 19 O 4.331171 1.220009 3.403417 0.000000 20 O 2.881206 3.403417 1.220008 4.416103 0.000000 21 O 3.137200 1.398345 1.398345 2.218463 2.218468 22 H 4.143618 4.629992 5.239089 5.285559 6.288930 23 H 3.308343 5.239025 4.629795 6.288830 5.285335 21 22 23 21 O 0.000000 22 H 5.564073 0.000000 23 H 5.563880 2.629936 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 2.346127 -0.673014 -0.652529 2 6 0 1.122143 -1.289668 -0.033512 3 6 0 1.123013 1.289180 -0.034804 4 6 0 2.346536 0.671074 -0.653296 5 6 0 1.018784 -0.762191 1.404506 6 1 0 0.077429 -1.150395 1.872946 7 1 0 1.880929 -1.151111 2.002208 8 6 0 1.019729 0.763286 1.403795 9 1 0 0.079177 1.153160 1.872446 10 1 0 1.882729 1.151680 2.000615 11 1 0 1.150596 2.406820 -0.049543 12 1 0 1.148993 -2.407342 -0.047022 13 6 0 -0.086356 0.775308 -0.830888 14 1 0 -0.056599 1.183182 -1.873869 15 6 0 -0.086704 -0.775822 -0.830461 16 1 0 -0.056637 -1.184319 -1.873184 17 6 0 -1.406850 1.143156 -0.195000 18 6 0 -1.407578 -1.142757 -0.194844 19 8 0 -1.954724 2.208442 0.036130 20 8 0 -1.956243 -2.207661 0.036164 21 8 0 -2.129500 0.000454 0.161902 22 1 0 3.142425 1.313534 -1.038737 23 1 0 3.141623 -1.316402 -1.037231 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2969237 0.9046703 0.6751476 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.5316630561 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.159843334429 A.U. after 11 cycles Convg = 0.5626D-08 -V/T = 0.9966 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 -0.000003027 -0.000108188 -0.000100905 2 6 -0.000082139 0.000109906 -0.000022838 3 6 -0.000088936 -0.000112118 -0.000015620 4 6 -0.000002272 0.000109520 -0.000103097 5 6 0.000309455 -0.000118287 0.000123721 6 1 -0.000131930 0.000103354 0.000228131 7 1 -0.000097768 0.000150526 -0.000082508 8 6 0.000308985 0.000120935 0.000124972 9 1 -0.000128129 -0.000099706 0.000220956 10 1 -0.000096873 -0.000151172 -0.000082111 11 1 -0.000080702 -0.000066976 -0.000027654 12 1 -0.000080875 0.000064956 -0.000031210 13 6 -0.000208018 0.001166046 0.000541952 14 1 -0.000059649 0.000005865 -0.000144199 15 6 -0.000214742 -0.001163944 0.000555618 16 1 -0.000057294 -0.000005004 -0.000141840 17 6 0.000451785 -0.000148963 -0.000422874 18 6 0.000450025 0.000143986 -0.000425053 19 8 -0.000362886 0.000094276 0.000384913 20 8 -0.000365267 -0.000094520 0.000387856 21 8 0.000402986 -0.000000300 -0.000707184 22 1 0.000068759 -0.000140382 -0.000130328 23 1 0.000068513 0.000140191 -0.000130698 ------------------------------------------------------------------- Cartesian Forces: Max 0.001166046 RMS 0.000299327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000461744 RMS 0.000058058 Search for a local minimum. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 DE= -6.30D-05 DEPred=-5.19D-05 R= 1.21D+00 SS= 1.41D+00 RLast= 7.38D-02 DXNew= 5.0454D+00 2.2125D-01 Trust test= 1.21D+00 RLast= 7.38D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00703 0.00873 0.00908 0.01016 0.01292 Eigenvalues --- 0.01571 0.01936 0.02058 0.02248 0.02316 Eigenvalues --- 0.02388 0.02428 0.02735 0.03317 0.03427 Eigenvalues --- 0.03762 0.03904 0.04142 0.04419 0.04453 Eigenvalues --- 0.04630 0.04701 0.05191 0.05334 0.05589 Eigenvalues --- 0.05876 0.06166 0.06249 0.06585 0.06781 Eigenvalues --- 0.07684 0.07851 0.08460 0.08681 0.09764 Eigenvalues --- 0.10082 0.10904 0.13569 0.13891 0.15588 Eigenvalues --- 0.16766 0.17928 0.18593 0.20406 0.21392 Eigenvalues --- 0.21668 0.22235 0.23646 0.23879 0.25247 Eigenvalues --- 0.27419 0.28239 0.28538 0.31572 0.31672 Eigenvalues --- 0.34455 0.37230 0.37818 0.42351 0.51878 Eigenvalues --- 0.63445 0.95422 0.99454 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-4.25753943D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.75498 -1.20427 0.43736 0.01831 -0.00638 Iteration 1 RMS(Cart)= 0.00148305 RMS(Int)= 0.00000852 Iteration 2 RMS(Cart)= 0.00000569 RMS(Int)= 0.00000675 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000675 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84187 0.00003 -0.00055 0.00069 0.00014 2.84201 R2 2.53996 -0.00017 0.00009 -0.00052 -0.00043 2.53953 R3 4.61375 -0.00009 -0.00023 -0.00083 -0.00107 4.61268 R4 2.06557 0.00008 -0.00024 0.00017 -0.00007 2.06549 R5 2.90109 0.00009 -0.00075 0.00069 -0.00006 2.90103 R6 2.11286 -0.00001 0.00049 -0.00001 0.00048 2.11334 R7 2.90335 -0.00001 -0.00028 -0.00023 -0.00050 2.90285 R8 4.13372 0.00002 0.00210 -0.00060 0.00150 4.13521 R9 4.79823 0.00006 0.00145 0.00123 0.00268 4.80091 R10 2.84188 0.00003 -0.00055 0.00069 0.00014 2.84203 R11 2.90108 0.00009 -0.00075 0.00069 -0.00007 2.90102 R12 2.11286 -0.00001 0.00049 0.00000 0.00049 2.11335 R13 2.90329 0.00000 -0.00033 -0.00009 -0.00041 2.90288 R14 4.13366 0.00002 0.00206 -0.00048 0.00158 4.13524 R15 4.79827 0.00006 0.00140 0.00133 0.00273 4.80099 R16 4.61394 -0.00008 -0.00026 -0.00079 -0.00106 4.61288 R17 2.06557 0.00008 -0.00024 0.00017 -0.00007 2.06549 R18 2.11809 0.00002 -0.00029 0.00054 0.00025 2.11834 R19 2.11430 0.00009 -0.00003 0.00064 0.00061 2.11491 R20 2.88273 0.00001 -0.00076 0.00058 -0.00019 2.88254 R21 4.71197 0.00003 -0.00064 0.00114 0.00051 4.71248 R22 4.81085 0.00014 0.00735 0.00461 0.01197 4.82282 R23 2.11807 0.00002 -0.00029 0.00055 0.00026 2.11833 R24 2.11431 0.00009 -0.00003 0.00063 0.00061 2.11492 R25 4.71197 0.00003 -0.00066 0.00118 0.00053 4.71250 R26 4.81146 0.00014 0.00726 0.00458 0.01184 4.82330 R27 4.14121 0.00006 0.00025 -0.00026 -0.00002 4.14119 R28 4.14130 0.00006 0.00029 -0.00042 -0.00012 4.14117 R29 2.11705 0.00011 0.00077 -0.00017 0.00060 2.11765 R30 2.93121 -0.00046 0.00075 -0.00008 0.00066 2.93188 R31 2.85553 0.00008 -0.00078 0.00050 -0.00028 2.85525 R32 2.11704 0.00011 0.00078 -0.00018 0.00059 2.11763 R33 2.85553 0.00008 -0.00078 0.00049 -0.00029 2.85524 R34 2.30548 -0.00017 -0.00006 -0.00001 -0.00007 2.30541 R35 2.64249 -0.00011 0.00020 -0.00021 -0.00001 2.64248 R36 2.30548 -0.00017 -0.00006 -0.00002 -0.00008 2.30540 R37 2.64249 -0.00011 0.00020 -0.00021 0.00000 2.64248 A1 1.99383 0.00000 0.00005 -0.00007 -0.00002 1.99381 A2 2.08960 -0.00006 0.00137 -0.00035 0.00104 2.09064 A3 1.61318 -0.00003 0.00007 0.00007 0.00014 1.61332 A4 2.19962 0.00006 -0.00136 0.00042 -0.00098 2.19864 A5 2.31143 -0.00005 -0.00021 -0.00091 -0.00113 2.31031 A6 1.87494 0.00006 -0.00052 0.00063 0.00012 1.87506 A7 1.96642 -0.00001 0.00028 -0.00002 0.00027 1.96668 A8 1.64353 -0.00008 0.00036 -0.00091 -0.00054 1.64299 A9 2.43566 -0.00005 -0.00045 -0.00082 -0.00128 2.43438 A10 1.93521 -0.00002 -0.00024 -0.00020 -0.00044 1.93477 A11 2.39638 0.00001 -0.00019 0.00052 0.00033 2.39671 A12 1.54335 -0.00002 0.00098 0.00064 0.00162 1.54497 A13 1.62174 0.00003 0.00053 -0.00017 0.00036 1.62210 A14 1.65188 0.00003 0.00000 -0.00013 -0.00013 1.65175 A15 0.93588 0.00003 -0.00106 -0.00021 -0.00128 0.93461 A16 1.87479 0.00006 -0.00051 0.00065 0.00014 1.87493 A17 1.96639 -0.00001 0.00027 0.00001 0.00028 1.96667 A18 1.64392 -0.00008 0.00036 -0.00094 -0.00058 1.64334 A19 2.43570 -0.00005 -0.00043 -0.00087 -0.00131 2.43439 A20 1.93525 -0.00002 -0.00026 -0.00017 -0.00043 1.93482 A21 2.39641 0.00001 -0.00018 0.00047 0.00029 2.39670 A22 1.54318 -0.00002 0.00098 0.00062 0.00160 1.54479 A23 1.62148 0.00003 0.00054 -0.00015 0.00039 1.62187 A24 1.65212 0.00003 -0.00001 -0.00013 -0.00013 1.65199 A25 0.93586 0.00003 -0.00105 -0.00023 -0.00129 0.93457 A26 1.99383 0.00000 0.00005 -0.00006 -0.00001 1.99382 A27 1.61324 -0.00003 0.00008 0.00004 0.00012 1.61336 A28 2.19962 0.00006 -0.00136 0.00042 -0.00098 2.19864 A29 2.08961 -0.00006 0.00136 -0.00036 0.00103 2.09063 A30 2.31149 -0.00005 -0.00022 -0.00091 -0.00114 2.31035 A31 1.90607 0.00004 0.00045 0.00037 0.00082 1.90689 A32 1.90613 -0.00007 0.00001 -0.00019 -0.00018 1.90595 A33 1.92103 -0.00004 0.00021 -0.00025 -0.00004 1.92099 A34 1.87917 -0.00002 -0.00158 -0.00018 -0.00176 1.87741 A35 1.92524 0.00001 0.00129 0.00013 0.00141 1.92665 A36 1.57115 0.00006 0.00139 0.00068 0.00208 1.57323 A37 1.92557 0.00008 -0.00041 0.00012 -0.00029 1.92529 A38 2.52971 -0.00007 0.00002 -0.00052 -0.00051 2.52920 A39 1.57612 -0.00005 0.00014 -0.00007 0.00008 1.57620 A40 1.72076 -0.00005 -0.00184 -0.00085 -0.00269 1.71808 A41 1.92095 -0.00004 0.00022 -0.00024 -0.00002 1.92092 A42 1.90617 0.00004 0.00044 0.00037 0.00081 1.90697 A43 1.90610 -0.00007 0.00002 -0.00021 -0.00019 1.90590 A44 1.92530 0.00001 0.00129 0.00013 0.00141 1.92671 A45 1.92556 0.00008 -0.00042 0.00013 -0.00028 1.92527 A46 1.57576 -0.00005 0.00018 -0.00007 0.00010 1.57586 A47 1.87914 -0.00002 -0.00158 -0.00018 -0.00175 1.87738 A48 1.57161 0.00006 0.00136 0.00065 0.00202 1.57362 A49 2.52967 -0.00007 0.00002 -0.00051 -0.00049 2.52918 A50 1.72023 -0.00005 -0.00180 -0.00082 -0.00262 1.71762 A51 1.91188 0.00006 -0.00013 -0.00002 -0.00014 1.91174 A52 1.03862 0.00006 -0.00036 0.00049 0.00013 1.03876 A53 0.98052 0.00001 0.00008 0.00030 0.00038 0.98091 A54 1.62762 -0.00006 0.00111 -0.00069 0.00042 1.62804 A55 1.52830 0.00003 -0.00007 -0.00006 -0.00013 1.52817 A56 2.58781 0.00004 0.00137 0.00119 0.00256 2.59037 A57 0.96874 0.00000 -0.00009 -0.00005 -0.00015 0.96859 A58 2.53983 -0.00002 0.00116 -0.00031 0.00086 2.54069 A59 1.56583 0.00005 -0.00017 0.00006 -0.00011 1.56572 A60 1.58247 -0.00001 0.00176 0.00072 0.00248 1.58495 A61 1.61671 -0.00002 0.00134 -0.00021 0.00113 1.61784 A62 2.41062 0.00004 -0.00005 0.00004 -0.00001 2.41061 A63 1.73349 0.00000 0.00084 0.00041 0.00124 1.73474 A64 1.94372 -0.00002 -0.00074 0.00009 -0.00064 1.94308 A65 1.90324 0.00000 -0.00183 -0.00042 -0.00226 1.90098 A66 1.81638 0.00001 -0.00012 -0.00006 -0.00019 1.81619 A67 1.03871 0.00006 -0.00037 0.00050 0.00013 1.03884 A68 0.98055 0.00001 0.00008 0.00031 0.00039 0.98094 A69 1.52847 0.00003 -0.00008 -0.00005 -0.00013 1.52834 A70 1.62727 -0.00006 0.00112 -0.00068 0.00044 1.62771 A71 2.58791 0.00004 0.00136 0.00120 0.00257 2.59048 A72 1.91178 0.00006 -0.00012 -0.00001 -0.00013 1.91165 A73 0.96872 0.00000 -0.00009 -0.00005 -0.00014 0.96858 A74 1.56548 0.00005 -0.00015 0.00008 -0.00007 1.56540 A75 2.53988 -0.00002 0.00115 -0.00030 0.00085 2.54073 A76 1.58264 -0.00001 0.00176 0.00072 0.00248 1.58512 A77 2.41052 0.00004 -0.00005 0.00007 0.00002 2.41054 A78 1.61696 -0.00002 0.00133 -0.00022 0.00111 1.61807 A79 1.73324 0.00000 0.00084 0.00042 0.00127 1.73451 A80 1.94376 -0.00002 -0.00074 0.00008 -0.00066 1.94310 A81 1.81640 0.00001 -0.00011 -0.00008 -0.00020 1.81620 A82 1.90332 0.00000 -0.00184 -0.00042 -0.00227 1.90105 A83 0.88541 0.00001 -0.00092 -0.00023 -0.00115 0.88426 A84 1.96629 -0.00011 -0.00142 -0.00130 -0.00272 1.96357 A85 2.14813 0.00011 0.00216 0.00133 0.00347 2.15161 A86 1.40263 0.00000 -0.00148 -0.00057 -0.00204 1.40060 A87 1.67583 -0.00010 -0.00190 -0.00261 -0.00450 1.67132 A88 1.66854 0.00009 0.00423 0.00255 0.00677 1.67531 A89 2.32501 -0.00006 -0.00058 0.00006 -0.00054 2.32447 A90 1.93915 0.00006 0.00035 0.00004 0.00040 1.93955 A91 2.01874 0.00000 0.00024 -0.00006 0.00017 2.01892 A92 0.88545 0.00001 -0.00093 -0.00023 -0.00115 0.88429 A93 1.96657 -0.00011 -0.00143 -0.00130 -0.00273 1.96384 A94 2.14772 0.00011 0.00218 0.00134 0.00350 2.15122 A95 1.40250 0.00000 -0.00148 -0.00057 -0.00204 1.40046 A96 1.67691 -0.00010 -0.00192 -0.00265 -0.00457 1.67234 A97 1.66733 0.00009 0.00427 0.00259 0.00686 1.67419 A98 2.32502 -0.00006 -0.00058 0.00004 -0.00055 2.32447 A99 1.93914 0.00006 0.00034 0.00006 0.00041 1.93955 A100 2.01875 0.00000 0.00023 -0.00007 0.00017 2.01892 A101 1.91364 -0.00014 -0.00039 0.00008 -0.00035 1.91329 D1 -1.00557 0.00000 -0.00007 0.00010 0.00003 -1.00553 D2 3.14124 -0.00001 0.00042 -0.00008 0.00034 3.14158 D3 1.48458 -0.00001 -0.00035 0.00049 0.00015 1.48473 D4 0.89504 0.00001 0.00058 0.00144 0.00201 0.89705 D5 2.11988 0.00005 0.00200 0.00065 0.00266 2.12254 D6 -0.01650 0.00004 0.00250 0.00047 0.00297 -0.01353 D7 -1.67316 0.00004 0.00173 0.00104 0.00278 -1.67038 D8 -2.26270 0.00006 0.00265 0.00199 0.00464 -2.25806 D9 0.00014 0.00000 -0.00001 0.00001 0.00000 0.00015 D10 -0.54090 -0.00001 0.00009 -0.00042 -0.00033 -0.54124 D11 3.12425 0.00005 0.00225 0.00061 0.00287 3.12712 D12 0.54124 0.00001 -0.00010 0.00042 0.00032 0.54156 D13 0.00019 0.00000 0.00000 -0.00001 -0.00002 0.00017 D14 -2.61784 0.00006 0.00216 0.00102 0.00318 -2.61465 D15 -3.12411 -0.00005 -0.00228 -0.00057 -0.00284 -3.12695 D16 2.61803 -0.00006 -0.00218 -0.00100 -0.00318 2.61485 D17 0.00001 0.00000 -0.00001 0.00003 0.00002 0.00003 D18 -1.58985 -0.00004 0.00012 -0.00008 0.00004 -1.58981 D19 -2.75277 -0.00001 0.00010 0.00032 0.00042 -2.75235 D20 -0.00030 0.00000 0.00001 0.00002 0.00003 -0.00027 D21 1.94186 -0.00002 -0.00077 0.00011 -0.00065 1.94121 D22 -1.97641 -0.00009 -0.00050 -0.00051 -0.00102 -1.97743 D23 2.13175 -0.00002 0.00314 0.00029 0.00342 2.13517 D24 0.96883 0.00001 0.00311 0.00069 0.00380 0.97262 D25 -2.56189 0.00001 0.00302 0.00039 0.00340 -2.55848 D26 -0.61972 -0.00001 0.00225 0.00048 0.00273 -0.61700 D27 1.74519 -0.00008 0.00252 -0.00014 0.00236 1.74755 D28 3.07661 0.00000 0.00217 0.00008 0.00226 3.07887 D29 -1.15576 -0.00005 0.00053 -0.00003 0.00050 -1.15526 D30 0.96066 -0.00002 0.00016 -0.00016 0.00000 0.96066 D31 -1.05097 0.00001 0.00202 0.00036 0.00238 -1.04858 D32 0.99984 -0.00003 0.00038 0.00025 0.00063 1.00047 D33 3.11626 0.00000 0.00001 0.00012 0.00013 3.11639 D34 1.03626 0.00004 0.00243 0.00031 0.00273 1.03899 D35 3.08707 -0.00001 0.00079 0.00020 0.00098 3.08805 D36 -1.07970 0.00002 0.00042 0.00007 0.00048 -1.07922 D37 0.59615 0.00004 0.00239 0.00046 0.00286 0.59901 D38 2.64696 -0.00001 0.00075 0.00035 0.00111 2.64807 D39 -1.51981 0.00002 0.00038 0.00022 0.00061 -1.51920 D40 -2.32112 -0.00005 -0.00096 -0.00143 -0.00238 -2.32351 D41 2.58581 -0.00001 0.00100 0.00127 0.00227 2.58809 D42 -1.14392 -0.00001 0.00266 0.00109 0.00377 -1.14015 D43 -0.30628 0.00000 -0.00078 -0.00001 -0.00079 -0.30707 D44 -1.68253 0.00004 0.00118 0.00269 0.00387 -1.67866 D45 0.87092 0.00004 0.00284 0.00251 0.00536 0.87628 D46 1.62794 -0.00003 -0.00095 -0.00016 -0.00111 1.62683 D47 0.25169 0.00001 0.00101 0.00254 0.00355 0.25524 D48 2.80514 0.00001 0.00266 0.00236 0.00504 2.81018 D49 -3.08085 -0.00001 -0.00037 -0.00029 -0.00067 -3.08152 D50 1.82608 0.00003 0.00159 0.00240 0.00399 1.83007 D51 -1.90365 0.00003 0.00324 0.00223 0.00548 -1.89817 D52 1.00557 0.00000 0.00007 -0.00014 -0.00006 1.00550 D53 -2.11975 -0.00005 -0.00200 -0.00071 -0.00272 -2.12246 D54 -3.14131 0.00001 -0.00044 0.00010 -0.00033 3.14154 D55 0.01656 -0.00004 -0.00251 -0.00047 -0.00298 0.01358 D56 -1.48477 0.00001 0.00034 -0.00046 -0.00012 -1.48490 D57 1.67310 -0.00004 -0.00173 -0.00103 -0.00277 1.67033 D58 -0.89458 -0.00001 -0.00060 -0.00144 -0.00204 -0.89662 D59 2.26329 -0.00006 -0.00267 -0.00201 -0.00469 2.25861 D60 -0.96139 0.00002 -0.00013 0.00023 0.00010 -0.96128 D61 -3.07744 0.00000 -0.00214 -0.00001 -0.00214 -3.07958 D62 1.15494 0.00005 -0.00049 0.00011 -0.00039 1.15456 D63 -3.11689 0.00000 0.00004 -0.00010 -0.00006 -3.11695 D64 1.05024 -0.00001 -0.00197 -0.00034 -0.00231 1.04793 D65 -1.00056 0.00003 -0.00032 -0.00022 -0.00055 -1.00111 D66 1.07946 -0.00002 -0.00038 -0.00007 -0.00044 1.07902 D67 -1.03659 -0.00004 -0.00239 -0.00031 -0.00269 -1.03928 D68 -3.08740 0.00001 -0.00074 -0.00019 -0.00093 -3.08833 D69 1.51899 -0.00002 -0.00033 -0.00020 -0.00053 1.51846 D70 -0.59707 -0.00003 -0.00233 -0.00044 -0.00278 -0.59984 D71 -2.64787 0.00001 -0.00069 -0.00032 -0.00102 -2.64889 D72 2.32107 0.00005 0.00096 0.00141 0.00236 2.32343 D73 -2.58717 0.00002 -0.00096 -0.00124 -0.00220 -2.58938 D74 1.14237 0.00001 -0.00261 -0.00105 -0.00367 1.13870 D75 0.30666 0.00000 0.00076 0.00000 0.00076 0.30742 D76 1.68161 -0.00004 -0.00117 -0.00264 -0.00381 1.67780 D77 -0.87203 -0.00004 -0.00281 -0.00245 -0.00528 -0.87731 D78 -1.62759 0.00003 0.00094 0.00013 0.00107 -1.62652 D79 -0.25264 -0.00001 -0.00098 -0.00252 -0.00350 -0.25614 D80 -2.80628 -0.00001 -0.00263 -0.00233 -0.00497 -2.81125 D81 3.08171 0.00001 0.00034 0.00024 0.00059 3.08230 D82 -1.82652 -0.00003 -0.00158 -0.00240 -0.00398 -1.83051 D83 1.90302 -0.00003 -0.00322 -0.00222 -0.00545 1.89757 D84 1.58977 0.00004 -0.00013 0.00010 -0.00003 1.58974 D85 2.75276 0.00001 -0.00010 -0.00031 -0.00042 2.75234 D86 -1.94241 0.00002 0.00078 -0.00009 0.00069 -1.94172 D87 -0.00030 0.00000 0.00001 0.00002 0.00003 -0.00027 D88 1.97540 0.00009 0.00051 0.00057 0.00108 1.97649 D89 -2.13166 0.00002 -0.00312 -0.00033 -0.00344 -2.13510 D90 -0.96867 -0.00001 -0.00310 -0.00074 -0.00383 -0.97250 D91 0.61935 0.00001 -0.00222 -0.00051 -0.00272 0.61663 D92 2.56146 -0.00001 -0.00299 -0.00041 -0.00339 2.55808 D93 -1.74602 0.00008 -0.00249 0.00014 -0.00233 -1.74835 D94 -0.60181 -0.00002 -0.00140 0.00009 -0.00132 -0.60313 D95 -2.66953 0.00005 -0.00076 0.00021 -0.00055 -2.67008 D96 1.51159 -0.00003 -0.00004 0.00010 0.00006 1.51165 D97 -0.06502 0.00000 -0.00072 -0.00008 -0.00080 -0.06581 D98 0.00051 0.00000 -0.00002 -0.00005 -0.00007 0.00044 D99 2.10508 0.00003 0.00149 0.00034 0.00183 2.10691 D100 -2.10414 0.00006 0.00009 0.00029 0.00037 -2.10377 D101 0.53158 -0.00001 -0.00004 -0.00032 -0.00036 0.53121 D102 -2.10395 -0.00003 -0.00155 -0.00043 -0.00198 -2.10593 D103 0.00062 0.00000 -0.00003 -0.00004 -0.00008 0.00055 D104 2.07459 0.00003 -0.00144 -0.00010 -0.00154 2.07305 D105 -1.57288 -0.00004 -0.00157 -0.00071 -0.00227 -1.57515 D106 2.10526 -0.00006 -0.00015 -0.00036 -0.00051 2.10475 D107 -2.07335 -0.00003 0.00137 0.00002 0.00139 -2.07196 D108 0.00061 0.00000 -0.00004 -0.00003 -0.00007 0.00054 D109 2.63633 -0.00007 -0.00016 -0.00064 -0.00080 2.63553 D110 -0.53080 0.00001 0.00000 0.00027 0.00027 -0.53053 D111 1.57377 0.00004 0.00152 0.00066 0.00217 1.57595 D112 -2.63545 0.00007 0.00011 0.00060 0.00071 -2.63474 D113 0.00027 0.00000 -0.00001 -0.00001 -0.00002 0.00025 D114 -2.83357 0.00002 0.00131 0.00005 0.00136 -2.83221 D115 -1.65158 0.00000 0.00163 0.00021 0.00184 -1.64975 D116 1.92481 0.00001 0.00132 0.00015 0.00146 1.92627 D117 -2.09833 0.00004 0.00084 0.00011 0.00094 -2.09739 D118 0.10845 0.00000 0.00144 0.00023 0.00167 0.11012 D119 -0.70547 0.00001 0.00059 0.00037 0.00096 -0.70451 D120 0.47652 -0.00001 0.00091 0.00053 0.00144 0.47795 D121 -2.23028 0.00000 0.00059 0.00047 0.00106 -2.22922 D122 0.02977 0.00003 0.00011 0.00043 0.00053 0.03031 D123 2.23655 0.00000 0.00072 0.00055 0.00127 2.23782 D124 1.52437 0.00001 0.00002 -0.00009 -0.00007 1.52430 D125 2.70636 -0.00001 0.00033 0.00008 0.00041 2.70677 D126 -0.00044 0.00000 0.00002 0.00001 0.00004 -0.00040 D127 2.25962 0.00003 -0.00046 -0.00002 -0.00049 2.25913 D128 -1.81679 -0.00001 0.00014 0.00009 0.00024 -1.81655 D129 0.43070 0.00001 0.00096 -0.00004 0.00092 0.43162 D130 0.10896 0.00000 0.00125 0.00015 0.00140 0.11036 D131 2.42802 -0.00005 0.00094 0.00055 0.00151 2.42952 D132 -1.81993 -0.00005 0.00158 0.00049 0.00207 -1.81786 D133 0.60259 0.00002 0.00135 -0.00009 0.00127 0.60386 D134 -1.51081 0.00003 -0.00001 -0.00011 -0.00012 -1.51093 D135 2.67031 -0.00006 0.00072 -0.00024 0.00048 2.67080 D136 0.06558 0.00000 0.00069 0.00005 0.00075 0.06632 D137 -1.52484 -0.00001 0.00001 0.00010 0.00012 -1.52472 D138 -2.70683 0.00001 -0.00030 -0.00005 -0.00035 -2.70718 D139 -2.26102 -0.00002 0.00052 0.00006 0.00059 -2.26043 D140 -0.00044 0.00000 0.00002 0.00001 0.00004 -0.00040 D141 1.81590 0.00001 -0.00010 -0.00005 -0.00016 1.81574 D142 2.83304 -0.00002 -0.00128 -0.00003 -0.00130 2.83173 D143 1.65105 0.00000 -0.00160 -0.00018 -0.00177 1.64927 D144 2.09685 -0.00004 -0.00078 -0.00007 -0.00083 2.09602 D145 -1.92575 -0.00001 -0.00127 -0.00012 -0.00138 -1.92713 D146 -0.10941 0.00000 -0.00140 -0.00018 -0.00158 -0.11099 D147 0.70428 -0.00001 -0.00051 -0.00032 -0.00083 0.70345 D148 -0.47771 0.00001 -0.00082 -0.00047 -0.00130 -0.47901 D149 -0.03191 -0.00003 0.00000 -0.00036 -0.00035 -0.03226 D150 2.22868 0.00000 -0.00050 -0.00041 -0.00091 2.22777 D151 -2.23817 0.00001 -0.00063 -0.00047 -0.00110 -2.23927 D152 -0.43122 -0.00001 -0.00093 0.00005 -0.00088 -0.43210 D153 -0.10990 0.00000 -0.00121 -0.00010 -0.00132 -0.11122 D154 -2.42910 0.00005 -0.00090 -0.00051 -0.00142 -2.43052 D155 1.81883 0.00005 -0.00153 -0.00045 -0.00198 1.81685 D156 -0.50927 -0.00003 0.00016 -0.00058 -0.00042 -0.50969 D157 0.00045 0.00000 -0.00002 -0.00002 -0.00003 0.00041 D158 0.52916 0.00003 -0.00020 -0.00009 -0.00029 0.52888 D159 -0.01763 -0.00001 0.00028 -0.00003 0.00025 -0.01738 D160 -2.12417 0.00003 -0.00103 0.00018 -0.00085 -2.12502 D161 2.11084 0.00003 0.00158 0.00068 0.00225 2.11309 D162 0.00017 0.00000 0.00000 -0.00001 -0.00001 0.00015 D163 0.50988 0.00003 -0.00018 0.00055 0.00037 0.51025 D164 1.03860 0.00005 -0.00037 0.00048 0.00011 1.03871 D165 0.49180 0.00002 0.00011 0.00054 0.00065 0.49245 D166 -1.61474 0.00005 -0.00120 0.00075 -0.00045 -1.61519 D167 2.62027 0.00006 0.00141 0.00125 0.00265 2.62293 D168 -1.03817 -0.00005 0.00035 -0.00050 -0.00015 -1.03832 D169 -0.52845 -0.00003 0.00017 0.00006 0.00023 -0.52822 D170 0.00027 0.00000 -0.00001 -0.00001 -0.00002 0.00025 D171 -0.54653 -0.00004 0.00046 0.00005 0.00051 -0.54601 D172 -2.65307 0.00000 -0.00084 0.00026 -0.00059 -2.65366 D173 1.58194 0.00001 0.00176 0.00076 0.00252 1.58446 D174 -0.49075 -0.00002 -0.00015 -0.00058 -0.00073 -0.49148 D175 0.01896 0.00001 -0.00033 -0.00002 -0.00034 0.01862 D176 0.54768 0.00004 -0.00051 -0.00009 -0.00060 0.54708 D177 0.00088 0.00000 -0.00003 -0.00003 -0.00006 0.00082 D178 -2.10566 0.00004 -0.00134 0.00018 -0.00116 -2.10682 D179 2.12935 0.00004 0.00126 0.00068 0.00194 2.13129 D180 1.61538 -0.00005 0.00118 -0.00078 0.00040 1.61578 D181 2.12509 -0.00003 0.00100 -0.00022 0.00079 2.12588 D182 2.65381 0.00000 0.00082 -0.00029 0.00053 2.65434 D183 2.10701 -0.00004 0.00129 -0.00023 0.00107 2.10808 D184 0.00047 0.00000 -0.00001 -0.00002 -0.00003 0.00044 D185 -2.04770 0.00001 0.00259 0.00048 0.00307 -2.04463 D186 -2.61975 -0.00006 -0.00142 -0.00126 -0.00268 -2.62243 D187 -2.11004 -0.00003 -0.00160 -0.00070 -0.00230 -2.11233 D188 -1.58132 0.00000 -0.00179 -0.00077 -0.00255 -1.58387 D189 -2.12812 -0.00004 -0.00131 -0.00071 -0.00201 -2.13013 D190 2.04853 -0.00001 -0.00261 -0.00050 -0.00311 2.04541 D191 0.00035 0.00000 -0.00001 0.00000 -0.00001 0.00034 D192 -0.28134 -0.00006 0.00008 -0.00045 -0.00038 -0.28172 D193 1.27586 -0.00019 -0.00381 -0.00460 -0.00843 1.26744 D194 -1.89272 -0.00015 -0.00389 -0.00299 -0.00688 -1.89959 D195 0.04878 0.00000 0.00055 0.00005 0.00060 0.04938 D196 1.60598 -0.00013 -0.00334 -0.00410 -0.00745 1.59853 D197 -1.56260 -0.00009 -0.00341 -0.00249 -0.00590 -1.56850 D198 -0.91303 0.00000 0.00039 0.00001 0.00040 -0.91263 D199 0.64417 -0.00013 -0.00350 -0.00415 -0.00765 0.63653 D200 -2.52441 -0.00009 -0.00357 -0.00253 -0.00610 -2.53051 D201 -2.58990 0.00003 -0.00099 0.00017 -0.00081 -2.59072 D202 -1.03270 -0.00010 -0.00488 -0.00398 -0.00886 -1.04156 D203 2.08190 -0.00006 -0.00496 -0.00237 -0.00731 2.07459 D204 1.61738 0.00005 0.00081 0.00029 0.00111 1.61849 D205 -3.10861 -0.00008 -0.00308 -0.00386 -0.00694 -3.11555 D206 0.00600 -0.00004 -0.00315 -0.00224 -0.00539 0.00061 D207 0.28256 0.00006 -0.00011 0.00039 0.00029 0.28284 D208 -1.27602 0.00019 0.00382 0.00460 0.00843 -1.26759 D209 1.89258 0.00015 0.00390 0.00298 0.00688 1.89946 D210 -0.04836 0.00000 -0.00057 -0.00007 -0.00064 -0.04900 D211 -1.60693 0.00013 0.00336 0.00414 0.00750 -1.59943 D212 1.56167 0.00009 0.00345 0.00251 0.00595 1.56762 D213 0.91349 0.00000 -0.00041 -0.00002 -0.00044 0.91305 D214 -0.64509 0.00013 0.00352 0.00419 0.00771 -0.63738 D215 2.52351 0.00009 0.00360 0.00256 0.00616 2.52967 D216 -1.61664 -0.00005 -0.00085 -0.00034 -0.00119 -1.61782 D217 3.10797 0.00008 0.00308 0.00387 0.00696 3.11493 D218 -0.00661 0.00004 0.00317 0.00225 0.00541 -0.00121 D219 2.59055 -0.00003 0.00096 -0.00019 0.00076 2.59131 D220 1.03198 0.00010 0.00489 0.00402 0.00891 1.04088 D221 -2.08261 0.00006 0.00497 0.00240 0.00736 -2.07525 D222 -0.63623 0.00007 0.00646 0.00454 0.01101 -0.62522 D223 -1.43838 0.00003 0.00528 0.00343 0.00871 -1.42967 D224 -0.01049 0.00007 0.00531 0.00378 0.00908 -0.00141 D225 3.10928 0.00010 0.00523 0.00509 0.01033 3.11960 D226 0.63661 -0.00007 -0.00646 -0.00456 -0.01104 0.62557 D227 1.43803 -0.00003 -0.00527 -0.00341 -0.00868 1.42935 D228 0.01074 -0.00007 -0.00532 -0.00378 -0.00909 0.00165 D229 -3.10902 -0.00010 -0.00523 -0.00510 -0.01033 -3.11935 Item Value Threshold Converged? Maximum Force 0.000462 0.000450 NO RMS Force 0.000058 0.000300 YES Maximum Displacement 0.019542 0.001800 NO RMS Displacement 0.001483 0.001200 NO Predicted change in Energy=-1.071103D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.276582 0.672947 -0.672881 2 6 0 -1.062979 1.289530 -0.033507 3 6 0 -1.063886 -1.289110 -0.035015 4 6 0 -2.277006 -0.670913 -0.673758 5 6 0 -0.983395 0.761998 1.405966 6 1 0 -0.051219 1.151707 1.891520 7 1 0 -1.855908 1.150665 1.989215 8 6 0 -0.984305 -0.763378 1.405113 9 1 0 -0.052885 -1.154807 1.890726 10 1 0 -1.857604 -1.151646 1.987459 11 1 0 -1.091124 -2.407016 -0.049848 12 1 0 -1.089463 2.407469 -0.046921 13 6 0 0.157884 -0.775458 -0.811649 14 1 0 0.145555 -1.182667 -1.855582 15 6 0 0.158249 0.776023 -0.811054 16 1 0 0.145651 1.184057 -1.854652 17 6 0 1.469512 -1.143080 -0.157886 18 6 0 1.470267 1.142541 -0.157465 19 8 0 2.011029 -2.208752 0.085896 20 8 0 2.012605 2.207762 0.086450 21 8 0 2.190596 -0.000575 0.202774 22 1 0 -3.065773 -1.312438 -1.074963 23 1 0 -3.064955 1.315493 -1.073226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503930 0.000000 3 C 2.393151 2.578641 0.000000 4 C 1.343861 2.393141 1.503935 0.000000 5 C 2.449870 1.535157 2.507976 2.837590 0.000000 6 H 3.428935 2.179078 3.270262 3.854442 1.120976 7 H 2.737140 2.177022 3.267615 3.253751 1.119160 8 C 2.837440 2.508037 1.535153 2.449761 1.525376 9 H 3.854554 3.270741 2.179137 3.428913 2.185173 10 H 3.253013 3.267274 2.176990 2.736618 2.182752 11 H 3.358520 3.696690 1.118337 2.193088 3.489076 12 H 2.193089 1.118333 3.696686 3.358514 2.197659 13 C 2.836152 2.521941 1.536138 2.441031 2.929864 14 H 3.272435 3.300344 2.188274 2.743611 3.961558 15 C 2.440926 1.536120 2.522028 2.836009 2.493737 16 H 2.743179 2.188260 3.300093 3.271803 3.476278 17 C 4.194806 3.513769 2.540576 3.811229 3.477313 18 C 3.811173 2.540532 3.514235 4.194905 2.934209 19 O 5.221449 4.658514 3.211769 4.618361 4.419786 20 O 4.618372 3.211970 4.659148 5.221633 3.578739 21 O 4.601748 3.507984 3.508350 4.601862 3.478996 22 H 2.173994 3.444714 2.256012 1.093011 3.846374 23 H 1.093012 2.256014 3.444723 2.173994 3.284150 6 7 8 9 10 6 H 0.000000 7 H 1.807331 0.000000 8 C 2.185130 2.182757 0.000000 9 H 2.306514 2.928445 1.120973 0.000000 10 H 2.928765 2.302312 1.119165 1.807312 0.000000 11 H 4.185071 4.171303 2.197696 2.532152 2.512781 12 H 2.532280 2.512537 3.489088 4.185544 4.170856 13 C 3.326380 3.950967 2.493747 2.736998 3.469685 14 H 4.419139 4.922678 3.476280 3.751664 4.333887 15 C 2.736589 3.469682 2.930287 3.327506 3.951108 16 H 3.751481 4.333898 3.961739 4.420131 4.922435 17 C 3.432016 4.574902 2.934000 2.552379 3.958823 18 C 2.552125 3.958754 3.478376 3.434077 4.575884 19 O 4.336568 5.464568 3.577913 2.937338 4.438439 20 O 2.938179 4.438846 4.421314 4.339185 5.466075 21 O 3.034033 4.570659 3.479582 3.035563 4.571432 22 H 4.894851 4.113373 3.284014 4.230562 3.296052 23 H 4.230738 3.296591 3.846164 4.894891 4.112453 11 12 13 14 15 11 H 0.000000 12 H 4.814486 0.000000 13 C 2.191425 3.503100 0.000000 14 H 2.507804 4.205425 1.120611 0.000000 15 C 3.503157 2.191415 1.551482 2.219835 0.000000 16 H 4.205085 2.508015 2.219843 2.366724 1.120601 17 C 2.857632 4.378021 1.510933 2.153277 2.414332 18 C 4.378545 2.857355 2.414337 3.169394 1.510928 19 O 3.111445 5.562390 2.508797 2.881350 3.625768 20 O 5.563083 3.111350 3.625765 4.330401 2.508789 21 O 4.077311 4.076741 2.400295 3.133108 2.400289 22 H 2.479557 4.335941 3.278666 3.307391 3.850408 23 H 4.335942 2.479573 3.850609 4.142494 3.278538 16 17 18 19 20 16 H 0.000000 17 C 3.169730 0.000000 18 C 2.153317 2.285622 0.000000 19 O 4.330878 1.219969 3.403353 0.000000 20 O 2.881209 3.403350 1.219968 4.416514 0.000000 21 O 3.133393 1.398340 1.398342 2.218546 2.218550 22 H 4.141697 4.630175 5.238739 5.284400 6.287338 23 H 3.306947 5.238685 4.629986 6.287247 5.284185 21 22 23 21 O 0.000000 22 H 5.566239 0.000000 23 H 5.566061 2.627932 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 2.345386 -0.672847 -0.654534 2 6 0 1.122397 -1.289541 -0.033414 3 6 0 1.123237 1.289099 -0.034619 4 6 0 2.345776 0.671014 -0.655255 5 6 0 1.021320 -0.762173 1.404771 6 1 0 0.082015 -1.151968 1.876314 7 1 0 1.885044 -1.150877 2.000933 8 6 0 1.022189 0.763203 1.404102 9 1 0 0.083612 1.154546 1.875803 10 1 0 1.886686 1.151434 1.999461 11 1 0 1.150654 2.407008 -0.048919 12 1 0 1.149118 -2.407478 -0.046555 13 6 0 -0.086788 0.775493 -0.829458 14 1 0 -0.058894 1.182820 -1.873046 15 6 0 -0.087108 -0.775988 -0.829043 16 1 0 -0.058922 -1.183904 -1.872382 17 6 0 -1.408040 1.142999 -0.195303 18 6 0 -1.408721 -1.142623 -0.195149 19 8 0 -1.953172 2.208624 0.040488 20 8 0 -1.954602 -2.207889 0.040526 21 8 0 -2.134387 0.000429 0.154426 22 1 0 3.140421 1.312611 -1.044571 23 1 0 3.139669 -1.315321 -1.043140 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2967572 0.9041748 0.6748882 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.4772359498 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.159870042647 A.U. after 11 cycles Convg = 0.4818D-08 -V/T = 0.9966 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 0.000069091 0.000179801 -0.000201915 2 6 -0.000061581 0.000389369 0.000050280 3 6 -0.000047216 -0.000380134 0.000041183 4 6 0.000071507 -0.000182207 -0.000202665 5 6 0.000231885 0.000015057 0.000319565 6 1 -0.000121998 -0.000050071 0.000046148 7 1 -0.000031207 0.000076265 -0.000205024 8 6 0.000230463 -0.000015844 0.000319705 9 1 -0.000119500 0.000054163 0.000039733 10 1 -0.000030407 -0.000076375 -0.000203246 11 1 -0.000100184 0.000089291 -0.000054409 12 1 -0.000102062 -0.000084785 -0.000057207 13 6 -0.000056598 0.001420111 0.000261829 14 1 -0.000235309 0.000036117 -0.000001182 15 6 -0.000045380 -0.001434774 0.000264476 16 1 -0.000231950 -0.000033418 -0.000004150 17 6 0.000339902 -0.000229688 -0.000215216 18 6 0.000342640 0.000224537 -0.000214883 19 8 -0.000200761 0.000014104 0.000319217 20 8 -0.000202059 -0.000012907 0.000322497 21 8 0.000180904 0.000001283 -0.000574929 22 1 0.000059297 -0.000257301 -0.000024662 23 1 0.000060525 0.000257407 -0.000025145 ------------------------------------------------------------------- Cartesian Forces: Max 0.001434774 RMS 0.000307000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000472238 RMS 0.000058005 Search for a local minimum. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 DE= -2.67D-05 DEPred=-1.07D-05 R= 2.49D+00 SS= 1.41D+00 RLast= 5.62D-02 DXNew= 5.0454D+00 1.6859D-01 Trust test= 2.49D+00 RLast= 5.62D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00386 0.00706 0.00876 0.01016 0.01250 Eigenvalues --- 0.01573 0.01878 0.02060 0.02244 0.02291 Eigenvalues --- 0.02385 0.02424 0.02729 0.03346 0.03426 Eigenvalues --- 0.03757 0.03929 0.04141 0.04374 0.04420 Eigenvalues --- 0.04601 0.04700 0.05154 0.05328 0.05663 Eigenvalues --- 0.05874 0.06107 0.06167 0.06579 0.06708 Eigenvalues --- 0.07684 0.07872 0.08439 0.08837 0.09515 Eigenvalues --- 0.10335 0.10908 0.13683 0.13898 0.15647 Eigenvalues --- 0.16765 0.17973 0.18599 0.20362 0.21391 Eigenvalues --- 0.21519 0.22234 0.23647 0.23877 0.25247 Eigenvalues --- 0.27759 0.28249 0.28703 0.31572 0.31912 Eigenvalues --- 0.34696 0.37230 0.37790 0.42346 0.52336 Eigenvalues --- 0.63682 0.95422 0.99415 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-4.76690234D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.77345 -1.80212 -0.25266 0.27318 0.00815 Iteration 1 RMS(Cart)= 0.00273941 RMS(Int)= 0.00002482 Iteration 2 RMS(Cart)= 0.00002239 RMS(Int)= 0.00001573 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001573 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84201 -0.00002 -0.00024 0.00012 -0.00011 2.84191 R2 2.53953 0.00015 -0.00061 0.00108 0.00047 2.54000 R3 4.61268 -0.00011 -0.00223 -0.00126 -0.00350 4.60918 R4 2.06549 0.00012 0.00017 -0.00014 0.00002 2.06552 R5 2.90103 0.00007 0.00071 -0.00081 -0.00012 2.90091 R6 2.11334 -0.00013 0.00052 -0.00047 0.00006 2.11340 R7 2.90285 0.00004 0.00013 -0.00037 -0.00024 2.90261 R8 4.13521 -0.00004 0.00236 -0.00206 0.00031 4.13552 R9 4.80091 0.00008 0.00454 -0.00024 0.00430 4.80521 R10 2.84203 -0.00002 -0.00023 0.00011 -0.00011 2.84191 R11 2.90102 0.00007 0.00070 -0.00080 -0.00011 2.90090 R12 2.11335 -0.00013 0.00054 -0.00051 0.00004 2.11339 R13 2.90288 0.00004 0.00027 -0.00064 -0.00037 2.90251 R14 4.13524 -0.00004 0.00249 -0.00230 0.00021 4.13545 R15 4.80099 0.00008 0.00462 -0.00043 0.00418 4.80517 R16 4.61288 -0.00011 -0.00221 -0.00135 -0.00356 4.60932 R17 2.06549 0.00012 0.00017 -0.00014 0.00002 2.06552 R18 2.11834 -0.00008 0.00001 -0.00030 -0.00029 2.11805 R19 2.11491 -0.00006 0.00097 -0.00078 0.00020 2.11510 R20 2.88254 0.00003 -0.00028 -0.00065 -0.00095 2.88159 R21 4.71248 0.00004 0.00126 -0.00035 0.00092 4.71341 R22 4.82282 0.00006 0.01784 0.00199 0.01983 4.84265 R23 2.11833 -0.00008 0.00002 -0.00031 -0.00029 2.11804 R24 2.11492 -0.00006 0.00097 -0.00077 0.00020 2.11511 R25 4.71250 0.00004 0.00128 -0.00044 0.00085 4.71335 R26 4.82330 0.00006 0.01763 0.00187 0.01950 4.84280 R27 4.14119 0.00003 0.00184 -0.00078 0.00106 4.14225 R28 4.14117 0.00004 0.00168 -0.00049 0.00119 4.14237 R29 2.11765 0.00003 0.00116 -0.00043 0.00072 2.11836 R30 2.93188 -0.00047 -0.00165 -0.00012 -0.00179 2.93009 R31 2.85525 0.00014 0.00028 -0.00013 0.00014 2.85539 R32 2.11763 0.00003 0.00114 -0.00039 0.00074 2.11837 R33 2.85524 0.00014 0.00028 -0.00011 0.00015 2.85539 R34 2.30541 -0.00004 -0.00033 0.00020 -0.00013 2.30528 R35 2.64248 -0.00018 0.00038 -0.00035 0.00006 2.64254 R36 2.30540 -0.00004 -0.00033 0.00021 -0.00013 2.30528 R37 2.64248 -0.00018 0.00039 -0.00036 0.00006 2.64254 A1 1.99381 -0.00002 0.00001 -0.00012 -0.00012 1.99369 A2 2.09064 -0.00009 0.00073 -0.00123 -0.00048 2.09016 A3 1.61332 -0.00007 -0.00008 -0.00014 -0.00023 1.61309 A4 2.19864 0.00012 -0.00067 0.00134 0.00065 2.19929 A5 2.31031 -0.00007 -0.00274 -0.00048 -0.00322 2.30708 A6 1.87506 0.00006 0.00096 -0.00016 0.00081 1.87587 A7 1.96668 -0.00003 -0.00038 -0.00001 -0.00039 1.96629 A8 1.64299 -0.00009 -0.00160 -0.00087 -0.00248 1.64050 A9 2.43438 -0.00003 -0.00215 -0.00057 -0.00275 2.43163 A10 1.93477 0.00000 -0.00051 0.00027 -0.00024 1.93452 A11 2.39671 -0.00001 0.00015 0.00076 0.00091 2.39762 A12 1.54497 -0.00003 0.00206 0.00070 0.00276 1.54773 A13 1.62210 0.00004 0.00114 -0.00011 0.00102 1.62312 A14 1.65175 0.00004 0.00040 0.00004 0.00045 1.65220 A15 0.93461 0.00004 -0.00170 0.00024 -0.00147 0.93314 A16 1.87493 0.00006 0.00100 -0.00018 0.00083 1.87577 A17 1.96667 -0.00003 -0.00036 -0.00006 -0.00042 1.96625 A18 1.64334 -0.00009 -0.00166 -0.00084 -0.00251 1.64082 A19 2.43439 -0.00003 -0.00220 -0.00048 -0.00270 2.43170 A20 1.93482 0.00000 -0.00049 0.00022 -0.00028 1.93454 A21 2.39670 0.00000 0.00008 0.00084 0.00093 2.39763 A22 1.54479 -0.00003 0.00204 0.00074 0.00277 1.54756 A23 1.62187 0.00004 0.00118 -0.00012 0.00106 1.62293 A24 1.65199 0.00004 0.00039 0.00002 0.00042 1.65241 A25 0.93457 0.00004 -0.00172 0.00028 -0.00144 0.93313 A26 1.99382 -0.00002 0.00002 -0.00014 -0.00013 1.99369 A27 1.61336 -0.00007 -0.00010 -0.00009 -0.00020 1.61316 A28 2.19864 0.00012 -0.00066 0.00133 0.00065 2.19929 A29 2.09063 -0.00009 0.00071 -0.00121 -0.00048 2.09015 A30 2.31035 -0.00007 -0.00275 -0.00048 -0.00324 2.30711 A31 1.90689 0.00003 0.00196 -0.00011 0.00187 1.90875 A32 1.90595 -0.00009 -0.00192 -0.00025 -0.00218 1.90377 A33 1.92099 -0.00001 -0.00018 0.00032 0.00013 1.92112 A34 1.87741 0.00000 -0.00180 0.00051 -0.00128 1.87614 A35 1.92665 -0.00002 0.00133 -0.00016 0.00114 1.92779 A36 1.57323 0.00005 0.00332 0.00028 0.00360 1.57683 A37 1.92529 0.00009 0.00057 -0.00031 0.00026 1.92555 A38 2.52920 -0.00008 -0.00214 -0.00036 -0.00251 2.52670 A39 1.57620 -0.00005 -0.00017 0.00002 -0.00014 1.57605 A40 1.71808 0.00000 -0.00392 -0.00030 -0.00422 1.71386 A41 1.92092 -0.00001 -0.00016 0.00031 0.00015 1.92107 A42 1.90697 0.00003 0.00194 -0.00012 0.00183 1.90880 A43 1.90590 -0.00009 -0.00193 -0.00020 -0.00214 1.90377 A44 1.92671 -0.00002 0.00132 -0.00017 0.00113 1.92784 A45 1.92527 0.00009 0.00057 -0.00032 0.00025 1.92553 A46 1.57586 -0.00005 -0.00012 0.00009 -0.00003 1.57583 A47 1.87738 0.00000 -0.00179 0.00051 -0.00127 1.87611 A48 1.57362 0.00004 0.00323 0.00025 0.00349 1.57711 A49 2.52918 -0.00008 -0.00212 -0.00038 -0.00250 2.52668 A50 1.71762 0.00000 -0.00381 -0.00027 -0.00408 1.71354 A51 1.91174 0.00008 0.00013 0.00017 0.00030 1.91203 A52 1.03876 0.00004 0.00061 0.00000 0.00062 1.03938 A53 0.98091 -0.00003 0.00007 0.00018 0.00025 0.98116 A54 1.62804 -0.00008 -0.00017 -0.00124 -0.00141 1.62663 A55 1.52817 0.00007 0.00009 0.00013 0.00022 1.52839 A56 2.59037 -0.00001 0.00359 0.00057 0.00416 2.59453 A57 0.96859 -0.00002 -0.00027 -0.00007 -0.00034 0.96825 A58 2.54069 -0.00005 0.00094 -0.00122 -0.00028 2.54041 A59 1.56572 0.00005 0.00012 -0.00006 0.00006 1.56578 A60 1.58495 -0.00004 0.00336 0.00063 0.00399 1.58894 A61 1.61784 -0.00004 0.00133 -0.00087 0.00047 1.61831 A62 2.41061 0.00003 -0.00015 0.00012 -0.00002 2.41059 A63 1.73474 -0.00002 0.00161 0.00007 0.00169 1.73643 A64 1.94308 0.00000 -0.00113 0.00047 -0.00065 1.94242 A65 1.90098 0.00004 -0.00314 0.00040 -0.00272 1.89826 A66 1.81619 0.00000 0.00042 -0.00008 0.00031 1.81650 A67 1.03884 0.00004 0.00060 -0.00001 0.00059 1.03943 A68 0.98094 -0.00003 0.00008 0.00016 0.00024 0.98118 A69 1.52834 0.00007 0.00009 0.00011 0.00020 1.52854 A70 1.62771 -0.00008 -0.00014 -0.00122 -0.00137 1.62634 A71 2.59048 -0.00001 0.00360 0.00054 0.00414 2.59462 A72 1.91165 0.00008 0.00015 0.00018 0.00033 1.91198 A73 0.96858 -0.00002 -0.00026 -0.00008 -0.00035 0.96823 A74 1.56540 0.00005 0.00018 -0.00006 0.00012 1.56552 A75 2.54073 -0.00005 0.00092 -0.00124 -0.00032 2.54041 A76 1.58512 -0.00004 0.00336 0.00062 0.00398 1.58910 A77 2.41054 0.00003 -0.00010 0.00009 -0.00001 2.41053 A78 1.61807 -0.00004 0.00130 -0.00089 0.00041 1.61848 A79 1.73451 -0.00002 0.00165 0.00006 0.00172 1.73623 A80 1.94310 0.00000 -0.00115 0.00050 -0.00065 1.94245 A81 1.81620 0.00000 0.00040 -0.00005 0.00033 1.81653 A82 1.90105 0.00004 -0.00315 0.00038 -0.00275 1.89831 A83 0.88426 0.00000 -0.00143 -0.00040 -0.00183 0.88244 A84 1.96357 -0.00007 -0.00402 -0.00143 -0.00543 1.95814 A85 2.15161 0.00009 0.00475 0.00128 0.00599 2.15759 A86 1.40060 -0.00001 -0.00286 -0.00060 -0.00344 1.39715 A87 1.67132 -0.00006 -0.00732 -0.00201 -0.00931 1.66201 A88 1.67531 0.00007 0.00951 0.00215 0.01165 1.68696 A89 2.32447 -0.00002 0.00037 -0.00018 0.00013 2.32461 A90 1.93955 0.00003 -0.00045 0.00006 -0.00038 1.93917 A91 2.01892 -0.00001 0.00015 0.00014 0.00033 2.01924 A92 0.88429 0.00000 -0.00143 -0.00042 -0.00186 0.88244 A93 1.96384 -0.00007 -0.00403 -0.00146 -0.00547 1.95838 A94 2.15122 0.00009 0.00479 0.00130 0.00605 2.15727 A95 1.40046 -0.00001 -0.00286 -0.00058 -0.00344 1.39702 A96 1.67234 -0.00006 -0.00743 -0.00204 -0.00946 1.66288 A97 1.67419 0.00007 0.00965 0.00220 0.01184 1.68603 A98 2.32447 -0.00002 0.00036 -0.00015 0.00015 2.32462 A99 1.93955 0.00003 -0.00044 0.00004 -0.00039 1.93916 A100 2.01892 -0.00001 0.00014 0.00014 0.00032 2.01924 A101 1.91329 -0.00007 0.00010 0.00003 -0.00001 1.91327 D1 -1.00553 0.00001 0.00049 0.00023 0.00071 -1.00482 D2 3.14158 -0.00002 0.00070 0.00001 0.00071 -3.14090 D3 1.48473 -0.00002 0.00019 0.00050 0.00069 1.48542 D4 0.89705 0.00000 0.00371 0.00078 0.00447 0.90153 D5 2.12254 0.00005 0.00532 -0.00067 0.00464 2.12718 D6 -0.01353 0.00002 0.00553 -0.00090 0.00464 -0.00889 D7 -1.67038 0.00002 0.00502 -0.00040 0.00462 -1.66576 D8 -2.25806 0.00005 0.00854 -0.00012 0.00841 -2.24965 D9 0.00015 0.00000 0.00000 -0.00005 -0.00004 0.00010 D10 -0.54124 -0.00002 -0.00084 -0.00029 -0.00114 -0.54237 D11 3.12712 0.00004 0.00521 -0.00105 0.00416 3.13128 D12 0.54156 0.00002 0.00081 0.00024 0.00106 0.54262 D13 0.00017 0.00000 -0.00003 0.00000 -0.00003 0.00015 D14 -2.61465 0.00006 0.00602 -0.00076 0.00527 -2.60938 D15 -3.12695 -0.00004 -0.00519 0.00094 -0.00425 -3.13120 D16 2.61485 -0.00006 -0.00603 0.00070 -0.00535 2.60951 D17 0.00003 0.00000 0.00001 -0.00006 -0.00005 -0.00002 D18 -1.58981 -0.00002 -0.00008 0.00013 0.00006 -1.58976 D19 -2.75235 0.00001 0.00057 0.00029 0.00086 -2.75150 D20 -0.00027 0.00000 0.00004 0.00000 0.00004 -0.00023 D21 1.94121 0.00000 -0.00110 0.00054 -0.00056 1.94065 D22 -1.97743 -0.00011 -0.00326 -0.00044 -0.00372 -1.98115 D23 2.13517 -0.00004 0.00541 -0.00159 0.00382 2.13899 D24 0.97262 -0.00001 0.00606 -0.00143 0.00462 0.97725 D25 -2.55848 -0.00002 0.00553 -0.00172 0.00381 -2.55467 D26 -0.61700 -0.00002 0.00439 -0.00118 0.00320 -0.61379 D27 1.74755 -0.00014 0.00223 -0.00216 0.00004 1.74759 D28 3.07887 -0.00001 0.00231 -0.00001 0.00229 3.08116 D29 -1.15526 -0.00004 0.00016 0.00040 0.00057 -1.15469 D30 0.96066 0.00000 -0.00048 0.00006 -0.00042 0.96024 D31 -1.04858 -0.00001 0.00216 0.00003 0.00219 -1.04640 D32 1.00047 -0.00004 0.00001 0.00045 0.00047 1.00094 D33 3.11639 0.00000 -0.00063 0.00010 -0.00052 3.11588 D34 1.03899 0.00006 0.00362 0.00104 0.00465 1.04364 D35 3.08805 0.00003 0.00147 0.00145 0.00293 3.09098 D36 -1.07922 0.00008 0.00083 0.00111 0.00195 -1.07727 D37 0.59901 0.00002 0.00337 0.00035 0.00372 0.60273 D38 2.64807 -0.00001 0.00122 0.00076 0.00200 2.65006 D39 -1.51920 0.00003 0.00058 0.00042 0.00101 -1.51818 D40 -2.32351 -0.00002 -0.00362 -0.00044 -0.00404 -2.32755 D41 2.58809 -0.00001 0.00407 0.00137 0.00545 2.59354 D42 -1.14015 -0.00002 0.00541 0.00128 0.00673 -1.13342 D43 -0.30707 0.00001 -0.00055 -0.00011 -0.00065 -0.30772 D44 -1.67866 0.00003 0.00714 0.00170 0.00884 -1.66982 D45 0.87628 0.00002 0.00848 0.00161 0.01012 0.88640 D46 1.62683 0.00001 -0.00091 0.00022 -0.00068 1.62615 D47 0.25524 0.00003 0.00678 0.00203 0.00881 0.26405 D48 2.81018 0.00002 0.00812 0.00194 0.01010 2.82028 D49 -3.08152 0.00004 0.00008 0.00008 0.00015 -3.08138 D50 1.83007 0.00006 0.00777 0.00188 0.00964 1.83971 D51 -1.89817 0.00004 0.00911 0.00179 0.01092 -1.88725 D52 1.00550 -0.00001 -0.00054 -0.00015 -0.00069 1.00482 D53 -2.12246 -0.00005 -0.00538 0.00077 -0.00461 -2.12708 D54 3.14154 0.00002 -0.00069 -0.00003 -0.00073 3.14082 D55 0.01358 -0.00003 -0.00554 0.00088 -0.00466 0.00892 D56 -1.48490 0.00002 -0.00015 -0.00053 -0.00068 -1.48558 D57 1.67033 -0.00002 -0.00499 0.00039 -0.00461 1.66571 D58 -0.89662 -0.00001 -0.00375 -0.00081 -0.00454 -0.90116 D59 2.25861 -0.00005 -0.00859 0.00010 -0.00847 2.25013 D60 -0.96128 0.00000 0.00065 -0.00010 0.00054 -0.96074 D61 -3.07958 0.00001 -0.00213 0.00000 -0.00213 -3.08171 D62 1.15456 0.00004 0.00002 -0.00043 -0.00042 1.15414 D63 -3.11695 0.00000 0.00073 -0.00004 0.00068 -3.11627 D64 1.04793 0.00001 -0.00205 0.00005 -0.00199 1.04595 D65 -1.00111 0.00004 0.00011 -0.00038 -0.00028 -1.00139 D66 1.07902 -0.00008 -0.00077 -0.00104 -0.00182 1.07720 D67 -1.03928 -0.00006 -0.00355 -0.00095 -0.00449 -1.04377 D68 -3.08833 -0.00003 -0.00140 -0.00137 -0.00278 -3.09111 D69 1.51846 -0.00003 -0.00046 -0.00034 -0.00082 1.51764 D70 -0.59984 -0.00002 -0.00324 -0.00025 -0.00349 -0.60333 D71 -2.64889 0.00001 -0.00108 -0.00068 -0.00178 -2.65067 D72 2.32343 0.00002 0.00359 0.00046 0.00404 2.32747 D73 -2.58938 0.00001 -0.00395 -0.00131 -0.00527 -2.59465 D74 1.13870 0.00002 -0.00526 -0.00122 -0.00653 1.13217 D75 0.30742 -0.00001 0.00050 0.00006 0.00056 0.30799 D76 1.67780 -0.00003 -0.00704 -0.00171 -0.00875 1.66905 D77 -0.87731 -0.00002 -0.00835 -0.00162 -0.01000 -0.88731 D78 -1.62652 -0.00001 0.00084 -0.00021 0.00062 -1.62589 D79 -0.25614 -0.00003 -0.00670 -0.00199 -0.00869 -0.26483 D80 -2.81125 -0.00002 -0.00801 -0.00190 -0.00994 -2.82119 D81 3.08230 -0.00004 -0.00021 -0.00008 -0.00028 3.08203 D82 -1.83051 -0.00005 -0.00775 -0.00185 -0.00959 -1.84009 D83 1.89757 -0.00004 -0.00906 -0.00176 -0.01084 1.88673 D84 1.58974 0.00002 0.00009 -0.00014 -0.00005 1.58968 D85 2.75234 -0.00001 -0.00057 -0.00029 -0.00086 2.75148 D86 -1.94172 0.00000 0.00116 -0.00050 0.00065 -1.94107 D87 -0.00027 0.00000 0.00004 0.00000 0.00004 -0.00023 D88 1.97649 0.00011 0.00337 0.00043 0.00382 1.98031 D89 -2.13510 0.00004 -0.00544 0.00165 -0.00379 -2.13889 D90 -0.97250 0.00001 -0.00609 0.00150 -0.00459 -0.97709 D91 0.61663 0.00002 -0.00436 0.00129 -0.00308 0.61354 D92 2.55808 0.00002 -0.00549 0.00179 -0.00369 2.55438 D93 -1.74835 0.00014 -0.00216 0.00222 0.00009 -1.74826 D94 -0.60313 -0.00002 -0.00112 -0.00001 -0.00115 -0.60427 D95 -2.67008 0.00007 0.00111 0.00006 0.00115 -2.66893 D96 1.51165 -0.00003 0.00075 0.00021 0.00096 1.51260 D97 -0.06581 0.00001 -0.00031 0.00008 -0.00024 -0.06605 D98 0.00044 0.00000 -0.00010 0.00001 -0.00009 0.00035 D99 2.10691 0.00001 0.00307 -0.00005 0.00302 2.10993 D100 -2.10377 0.00006 0.00204 0.00027 0.00231 -2.10146 D101 0.53121 -0.00001 -0.00034 -0.00035 -0.00070 0.53052 D102 -2.10593 -0.00001 -0.00329 0.00004 -0.00325 -2.10918 D103 0.00055 0.00000 -0.00012 -0.00002 -0.00014 0.00041 D104 2.07305 0.00005 -0.00115 0.00030 -0.00084 2.07220 D105 -1.57515 -0.00003 -0.00353 -0.00032 -0.00385 -1.57900 D106 2.10475 -0.00006 -0.00225 -0.00030 -0.00255 2.10220 D107 -2.07196 -0.00005 0.00092 -0.00036 0.00056 -2.07140 D108 0.00054 0.00000 -0.00011 -0.00004 -0.00014 0.00040 D109 2.63553 -0.00008 -0.00249 -0.00066 -0.00315 2.63238 D110 -0.53053 0.00001 0.00020 0.00035 0.00055 -0.52998 D111 1.57595 0.00003 0.00338 0.00028 0.00366 1.57961 D112 -2.63474 0.00008 0.00235 0.00061 0.00296 -2.63178 D113 0.00025 0.00000 -0.00004 -0.00002 -0.00005 0.00020 D114 -2.83221 0.00003 0.00142 0.00003 0.00143 -2.83078 D115 -1.64975 -0.00002 0.00131 0.00027 0.00156 -1.64818 D116 1.92627 -0.00002 0.00141 -0.00013 0.00126 1.92752 D117 -2.09739 0.00002 0.00039 -0.00065 -0.00028 -2.09767 D118 0.11012 -0.00002 0.00101 -0.00008 0.00093 0.11105 D119 -0.70451 0.00004 0.00158 0.00118 0.00275 -0.70176 D120 0.47795 -0.00001 0.00147 0.00142 0.00288 0.48083 D121 -2.22922 0.00000 0.00157 0.00102 0.00257 -2.22665 D122 0.03031 0.00003 0.00055 0.00050 0.00104 0.03135 D123 2.23782 -0.00001 0.00117 0.00107 0.00224 2.24006 D124 1.52430 0.00005 0.00007 0.00019 0.00026 1.52457 D125 2.70677 -0.00001 -0.00004 0.00043 0.00039 2.70716 D126 -0.00040 0.00000 0.00006 0.00003 0.00009 -0.00032 D127 2.25913 0.00004 -0.00096 -0.00049 -0.00145 2.25768 D128 -1.81655 0.00000 -0.00034 0.00008 -0.00024 -1.81679 D129 0.43162 0.00002 0.00066 0.00008 0.00074 0.43236 D130 0.11036 -0.00002 0.00060 -0.00013 0.00048 0.11085 D131 2.42952 -0.00003 0.00205 0.00001 0.00213 2.43165 D132 -1.81786 -0.00004 0.00258 0.00018 0.00277 -1.81508 D133 0.60386 0.00002 0.00104 -0.00009 0.00096 0.60482 D134 -1.51093 0.00003 -0.00085 -0.00029 -0.00113 -1.51206 D135 2.67080 -0.00007 -0.00121 -0.00011 -0.00131 2.66948 D136 0.06632 -0.00001 0.00023 -0.00010 0.00014 0.06647 D137 -1.52472 -0.00005 0.00000 -0.00015 -0.00015 -1.52487 D138 -2.70718 0.00001 0.00013 -0.00040 -0.00028 -2.70746 D139 -2.26043 -0.00003 0.00112 0.00059 0.00170 -2.25873 D140 -0.00040 0.00000 0.00006 0.00003 0.00009 -0.00032 D141 1.81574 0.00000 0.00047 -0.00005 0.00040 1.81614 D142 2.83173 -0.00003 -0.00134 0.00001 -0.00131 2.83042 D143 1.64927 0.00002 -0.00122 -0.00023 -0.00143 1.64784 D144 2.09602 -0.00002 -0.00022 0.00076 0.00055 2.09656 D145 -1.92713 0.00002 -0.00129 0.00020 -0.00107 -1.92821 D146 -0.11099 0.00002 -0.00087 0.00011 -0.00076 -0.11175 D147 0.70345 -0.00004 -0.00138 -0.00107 -0.00244 0.70101 D148 -0.47901 0.00001 -0.00126 -0.00132 -0.00257 -0.48158 D149 -0.03226 -0.00003 -0.00026 -0.00033 -0.00059 -0.03285 D150 2.22777 0.00000 -0.00133 -0.00089 -0.00221 2.22556 D151 -2.23927 0.00001 -0.00091 -0.00097 -0.00189 -2.24117 D152 -0.43210 -0.00002 -0.00059 -0.00002 -0.00062 -0.43272 D153 -0.11122 0.00002 -0.00047 0.00016 -0.00032 -0.11154 D154 -2.43052 0.00003 -0.00192 0.00005 -0.00194 -2.43245 D155 1.81685 0.00004 -0.00244 -0.00011 -0.00257 1.81429 D156 -0.50969 -0.00003 -0.00074 -0.00045 -0.00120 -0.51089 D157 0.00041 0.00000 -0.00005 -0.00002 -0.00007 0.00035 D158 0.52888 0.00001 -0.00014 -0.00046 -0.00061 0.52827 D159 -0.01738 -0.00001 -0.00009 0.00004 -0.00005 -0.01744 D160 -2.12502 0.00003 -0.00065 0.00084 0.00017 -2.12485 D161 2.11309 -0.00001 0.00337 0.00017 0.00352 2.11662 D162 0.00015 0.00000 -0.00002 0.00000 -0.00002 0.00013 D163 0.51025 0.00003 0.00067 0.00043 0.00111 0.51136 D164 1.03871 0.00004 0.00058 -0.00001 0.00057 1.03928 D165 0.49245 0.00002 0.00063 0.00048 0.00112 0.49357 D166 -1.61519 0.00006 0.00007 0.00128 0.00135 -1.61384 D167 2.62293 0.00002 0.00409 0.00061 0.00470 2.62763 D168 -1.03832 -0.00004 -0.00063 -0.00001 -0.00065 -1.03896 D169 -0.52822 -0.00001 0.00006 0.00042 0.00049 -0.52773 D170 0.00025 0.00000 -0.00003 -0.00002 -0.00005 0.00019 D171 -0.54601 -0.00002 0.00002 0.00047 0.00050 -0.54551 D172 -2.65366 0.00002 -0.00054 0.00127 0.00073 -2.65293 D173 1.58446 -0.00002 0.00348 0.00061 0.00408 1.58854 D174 -0.49148 -0.00002 -0.00075 -0.00052 -0.00128 -0.49276 D175 0.01862 0.00001 -0.00006 -0.00009 -0.00015 0.01847 D176 0.54708 0.00002 -0.00015 -0.00053 -0.00069 0.54639 D177 0.00082 0.00000 -0.00010 -0.00004 -0.00013 0.00068 D178 -2.10682 0.00004 -0.00066 0.00076 0.00009 -2.10673 D179 2.13129 0.00000 0.00336 0.00010 0.00344 2.13474 D180 1.61578 -0.00006 -0.00014 -0.00129 -0.00143 1.61435 D181 2.12588 -0.00003 0.00055 -0.00086 -0.00030 2.12558 D182 2.65434 -0.00002 0.00046 -0.00130 -0.00084 2.65350 D183 2.10808 -0.00005 0.00051 -0.00081 -0.00029 2.10779 D184 0.00044 0.00000 -0.00005 -0.00001 -0.00006 0.00038 D185 -2.04463 -0.00005 0.00397 -0.00068 0.00329 -2.04134 D186 -2.62243 -0.00002 -0.00413 -0.00064 -0.00477 -2.62720 D187 -2.11233 0.00001 -0.00343 -0.00021 -0.00364 -2.11597 D188 -1.58387 0.00002 -0.00353 -0.00065 -0.00418 -1.58805 D189 -2.13013 0.00000 -0.00347 -0.00016 -0.00362 -2.13376 D190 2.04541 0.00005 -0.00404 0.00064 -0.00340 2.04202 D191 0.00034 0.00000 -0.00002 -0.00003 -0.00005 0.00030 D192 -0.28172 -0.00010 -0.00269 -0.00056 -0.00326 -0.28497 D193 1.26744 -0.00018 -0.01556 -0.00387 -0.01945 1.24799 D194 -1.89959 -0.00016 -0.01198 -0.00265 -0.01463 -1.91423 D195 0.04938 -0.00001 0.00023 -0.00007 0.00016 0.04954 D196 1.59853 -0.00010 -0.01265 -0.00338 -0.01603 1.58250 D197 -1.56850 -0.00007 -0.00907 -0.00217 -0.01122 -1.57971 D198 -0.91263 0.00001 0.00001 -0.00012 -0.00010 -0.91272 D199 0.63653 -0.00007 -0.01286 -0.00343 -0.01628 0.62024 D200 -2.53051 -0.00005 -0.00928 -0.00221 -0.01147 -2.54198 D201 -2.59072 0.00005 -0.00137 0.00072 -0.00065 -2.59137 D202 -1.04156 -0.00003 -0.01424 -0.00259 -0.01684 -1.05840 D203 2.07459 -0.00001 -0.01066 -0.00138 -0.01203 2.06256 D204 1.61849 0.00003 0.00119 0.00003 0.00122 1.61971 D205 -3.11555 -0.00005 -0.01169 -0.00328 -0.01496 -3.13051 D206 0.00061 -0.00003 -0.00811 -0.00207 -0.01015 -0.00954 D207 0.28284 0.00010 0.00254 0.00054 0.00310 0.28595 D208 -1.26759 0.00018 0.01557 0.00389 0.01948 -1.24811 D209 1.89946 0.00016 0.01198 0.00270 0.01469 1.91415 D210 -0.04900 0.00001 -0.00029 0.00006 -0.00023 -0.04923 D211 -1.59943 0.00010 0.01274 0.00341 0.01615 -1.58328 D212 1.56762 0.00008 0.00915 0.00222 0.01135 1.57897 D213 0.91305 -0.00001 -0.00007 0.00009 0.00001 0.91306 D214 -0.63738 0.00008 0.01296 0.00344 0.01639 -0.62099 D215 2.52967 0.00005 0.00938 0.00225 0.01160 2.54126 D216 -1.61782 -0.00004 -0.00131 -0.00004 -0.00136 -1.61918 D217 3.11493 0.00005 0.01172 0.00331 0.01502 3.12995 D218 -0.00121 0.00003 0.00813 0.00212 0.01023 0.00902 D219 2.59131 -0.00005 0.00129 -0.00077 0.00052 2.59183 D220 1.04088 0.00003 0.01431 0.00258 0.01690 1.05778 D221 -2.07525 0.00001 0.01073 0.00139 0.01210 -2.06315 D222 -0.62522 0.00004 0.01671 0.00395 0.02069 -0.60453 D223 -1.42967 0.00003 0.01315 0.00334 0.01649 -1.41318 D224 -0.00141 0.00005 0.01365 0.00352 0.01714 0.01573 D225 3.11960 0.00007 0.01655 0.00449 0.02103 3.14063 D226 0.62557 -0.00004 -0.01675 -0.00394 -0.02072 0.60485 D227 1.42935 -0.00003 -0.01311 -0.00334 -0.01644 1.41290 D228 0.00165 -0.00005 -0.01367 -0.00354 -0.01717 -0.01552 D229 -3.11935 -0.00007 -0.01656 -0.00450 -0.02105 -3.14039 Item Value Threshold Converged? Maximum Force 0.000472 0.000450 NO RMS Force 0.000058 0.000300 YES Maximum Displacement 0.036742 0.001800 NO RMS Displacement 0.002739 0.001200 NO Predicted change in Energy=-1.955680D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.275536 0.673072 -0.672710 2 6 0 -1.062902 1.289482 -0.031468 3 6 0 -1.063766 -1.289017 -0.032973 4 6 0 -2.275952 -0.671039 -0.673558 5 6 0 -0.983984 0.761777 1.407911 6 1 0 -0.054130 1.152697 1.896583 7 1 0 -1.858231 1.150694 1.988591 8 6 0 -0.984789 -0.763094 1.407053 9 1 0 -0.055569 -1.155596 1.895650 10 1 0 -1.859687 -1.151722 1.986955 11 1 0 -1.091612 -2.406937 -0.047311 12 1 0 -1.089976 2.407443 -0.044444 13 6 0 0.157133 -0.775005 -0.810353 14 1 0 0.143743 -1.181647 -1.854901 15 6 0 0.157529 0.775532 -0.809728 16 1 0 0.143949 1.183054 -1.853932 17 6 0 1.471538 -1.143144 -0.162315 18 6 0 1.472306 1.142516 -0.161790 19 8 0 2.007945 -2.209121 0.090905 20 8 0 2.009543 2.208015 0.091680 21 8 0 2.199996 -0.000638 0.183330 22 1 0 -3.062052 -1.313162 -1.079053 23 1 0 -3.061233 1.316188 -1.077411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503873 0.000000 3 C 2.393208 2.578499 0.000000 4 C 1.344112 2.393201 1.503876 0.000000 5 C 2.450502 1.535094 2.507642 2.838073 0.000000 6 H 3.430153 2.180301 3.271775 3.855922 1.120824 7 H 2.735835 2.175420 3.266510 3.252729 1.119265 8 C 2.837960 2.507690 1.535092 2.450412 1.524872 9 H 3.856003 3.272142 2.180332 3.430121 2.185444 10 H 3.252172 3.266247 2.175419 2.735445 2.182573 11 H 3.358461 3.696564 1.118359 2.192758 3.488554 12 H 2.192787 1.118365 3.696571 3.358479 2.197450 13 C 2.834387 2.521359 1.535944 2.439145 2.929940 14 H 3.269628 3.299602 2.188384 2.740660 3.961643 15 C 2.439073 1.535996 2.521363 2.834245 2.494227 16 H 2.740305 2.188422 3.299334 3.269077 3.476972 17 C 4.195200 3.515419 2.542788 3.811553 3.481943 18 C 3.811527 2.542806 3.515765 4.195275 2.939777 19 O 5.219038 4.656748 3.208948 4.615396 4.417283 20 O 4.615435 3.209172 4.657252 5.219197 3.575650 21 O 4.606200 3.515260 3.515515 4.606280 3.495513 22 H 2.174592 3.444966 2.255663 1.093024 3.848212 23 H 1.093024 2.255668 3.444970 2.174588 3.286208 6 7 8 9 10 6 H 0.000000 7 H 1.806447 0.000000 8 C 2.185411 2.182584 0.000000 9 H 2.308294 2.928687 1.120819 0.000000 10 H 2.928916 2.302417 1.119270 1.806432 0.000000 11 H 4.186417 4.170053 2.197455 2.532654 2.510725 12 H 2.532775 2.510551 3.488583 4.186790 4.169735 13 C 3.329890 3.950203 2.494197 2.740903 3.469065 14 H 4.422889 4.921397 3.476940 3.755934 4.332953 15 C 2.740651 3.469096 2.930252 3.330726 3.950304 16 H 3.755865 4.332985 3.961763 4.423626 4.921194 17 C 3.440583 4.579897 2.939540 2.562700 3.964404 18 C 2.562618 3.964428 3.482806 3.442206 4.580700 19 O 4.337563 5.462316 3.574871 2.936854 4.435277 20 O 2.937706 4.435750 4.418565 4.339686 5.463592 21 O 3.057205 4.588436 3.495954 3.058356 4.589018 22 H 4.897190 4.114635 3.286080 4.232332 3.297294 23 H 4.232497 3.297723 3.848064 4.897227 4.113955 11 12 13 14 15 11 H 0.000000 12 H 4.814382 0.000000 13 C 2.191986 3.502838 0.000000 14 H 2.508947 4.204925 1.120989 0.000000 15 C 3.502819 2.192046 1.550537 2.218812 0.000000 16 H 4.204584 2.509173 2.218834 2.364702 1.120992 17 C 2.860094 4.379717 1.511006 2.151597 2.413934 18 C 4.380114 2.859913 2.413960 3.167561 1.511006 19 O 3.108937 5.561304 2.508877 2.883940 3.625373 20 O 5.561858 3.108910 3.625396 4.331305 2.508884 21 O 4.083890 4.083461 2.400071 3.126875 2.400057 22 H 2.478603 4.336174 3.274900 3.300963 3.847192 23 H 4.336147 2.478651 3.847374 4.137093 3.274812 16 17 18 19 20 16 H 0.000000 17 C 3.167848 0.000000 18 C 2.151633 2.285661 0.000000 19 O 4.331712 1.219902 3.403562 0.000000 20 O 2.883816 3.403562 1.219901 4.417137 0.000000 21 O 3.127123 1.398371 1.398372 2.218743 2.218743 22 H 4.136421 4.628473 5.237570 5.279813 6.284138 23 H 3.300591 5.237530 4.628337 6.284054 5.279668 21 22 23 21 O 0.000000 22 H 5.568257 0.000000 23 H 5.568126 2.629351 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 2.343708 -0.672817 -0.657788 2 6 0 1.122745 -1.289443 -0.032765 3 6 0 1.123396 1.289055 -0.033820 4 6 0 2.344015 0.671294 -0.658402 5 6 0 1.024726 -0.761992 1.405533 6 1 0 0.088518 -1.153078 1.881782 7 1 0 1.891242 -1.150931 1.997673 8 6 0 1.025404 0.762879 1.404944 9 1 0 0.089760 1.155216 1.881260 10 1 0 1.892512 1.151485 1.996447 11 1 0 1.151329 2.406981 -0.047598 12 1 0 1.150090 -2.407400 -0.045570 13 6 0 -0.087055 0.775069 -0.827387 14 1 0 -0.059870 1.181891 -1.871597 15 6 0 -0.087320 -0.775468 -0.827030 16 1 0 -0.059876 -1.182811 -1.871033 17 6 0 -1.409960 1.142981 -0.196749 18 6 0 -1.410528 -1.142679 -0.196622 19 8 0 -1.949769 2.208868 0.049526 20 8 0 -1.950978 -2.208269 0.049530 21 8 0 -2.142828 0.000352 0.139025 22 1 0 3.135358 1.313556 -1.053342 23 1 0 3.134754 -1.315795 -1.052158 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2964116 0.9036598 0.6746575 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.4161392060 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.159900745539 A.U. after 12 cycles Convg = 0.2798D-08 -V/T = 0.9966 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 -0.000059069 -0.000173301 -0.000303332 2 6 0.000206784 0.000449036 0.000076311 3 6 0.000185193 -0.000459068 0.000091574 4 6 -0.000059277 0.000174726 -0.000304112 5 6 -0.000035087 0.000334086 0.000310853 6 1 0.000021761 -0.000077213 -0.000137714 7 1 -0.000062013 -0.000000930 -0.000088201 8 6 -0.000037828 -0.000330442 0.000314345 9 1 0.000024868 0.000080245 -0.000140075 10 1 -0.000060700 -0.000000157 -0.000089384 11 1 -0.000014027 0.000101812 -0.000070733 12 1 -0.000014486 -0.000108069 -0.000073650 13 6 0.000311768 0.000789333 -0.000058025 14 1 -0.000361653 0.000045125 0.000096522 15 6 0.000297491 -0.000771569 -0.000043955 16 1 -0.000360189 -0.000046209 0.000101743 17 6 0.000019259 -0.000126324 0.000113287 18 6 0.000014892 0.000119029 0.000111109 19 8 0.000003631 -0.000041761 0.000079523 20 8 -0.000000160 0.000041573 0.000082056 21 8 0.000028496 -0.000000663 -0.000239168 22 1 -0.000024786 -0.000182442 0.000085031 23 1 -0.000024869 0.000183181 0.000085995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000789333 RMS 0.000215008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000235540 RMS 0.000039669 Search for a local minimum. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 DE= -3.07D-05 DEPred=-1.96D-05 R= 1.57D+00 SS= 1.41D+00 RLast= 1.06D-01 DXNew= 5.0454D+00 3.1799D-01 Trust test= 1.57D+00 RLast= 1.06D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00325 0.00723 0.00880 0.01019 0.01239 Eigenvalues --- 0.01577 0.01849 0.02065 0.02163 0.02239 Eigenvalues --- 0.02378 0.02419 0.02719 0.03371 0.03427 Eigenvalues --- 0.03751 0.04014 0.04141 0.04222 0.04423 Eigenvalues --- 0.04609 0.04699 0.04913 0.05316 0.05556 Eigenvalues --- 0.05871 0.06045 0.06167 0.06566 0.06591 Eigenvalues --- 0.07685 0.07875 0.08335 0.08416 0.09488 Eigenvalues --- 0.10216 0.10915 0.13761 0.13907 0.15758 Eigenvalues --- 0.16768 0.18072 0.18615 0.20378 0.21386 Eigenvalues --- 0.21553 0.22237 0.23658 0.23734 0.25449 Eigenvalues --- 0.27704 0.28268 0.28710 0.31572 0.31830 Eigenvalues --- 0.32530 0.37213 0.37230 0.42338 0.51648 Eigenvalues --- 0.64244 0.95422 0.99904 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.64474074D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.48441 -0.63371 -0.31876 0.75739 -0.28934 Iteration 1 RMS(Cart)= 0.00085314 RMS(Int)= 0.00000386 Iteration 2 RMS(Cart)= 0.00000209 RMS(Int)= 0.00000344 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000344 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84191 0.00013 0.00039 0.00035 0.00074 2.84264 R2 2.54000 0.00003 0.00022 -0.00050 -0.00028 2.53972 R3 4.60918 0.00001 -0.00142 0.00031 -0.00110 4.60808 R4 2.06552 0.00009 0.00015 0.00001 0.00017 2.06568 R5 2.90091 0.00005 0.00043 -0.00021 0.00022 2.90113 R6 2.11340 -0.00012 -0.00028 -0.00007 -0.00035 2.11306 R7 2.90261 0.00004 -0.00034 0.00031 -0.00003 2.90258 R8 4.13552 -0.00008 -0.00163 -0.00066 -0.00229 4.13323 R9 4.80521 0.00002 0.00059 -0.00008 0.00050 4.80571 R10 2.84191 0.00013 0.00039 0.00035 0.00074 2.84265 R11 2.90090 0.00005 0.00044 -0.00022 0.00022 2.90113 R12 2.11339 -0.00012 -0.00028 -0.00004 -0.00032 2.11307 R13 2.90251 0.00004 -0.00038 0.00052 0.00014 2.90265 R14 4.13545 -0.00008 -0.00166 -0.00048 -0.00214 4.13331 R15 4.80517 0.00002 0.00055 0.00006 0.00061 4.80578 R16 4.60932 0.00002 -0.00143 0.00037 -0.00106 4.60826 R17 2.06552 0.00009 0.00015 0.00001 0.00017 2.06568 R18 2.11805 -0.00006 0.00002 -0.00018 -0.00017 2.11788 R19 2.11510 0.00000 -0.00001 0.00003 0.00002 2.11512 R20 2.88159 0.00022 0.00002 0.00080 0.00081 2.88240 R21 4.71341 0.00007 0.00047 0.00039 0.00086 4.71427 R22 4.84265 -0.00002 0.00331 0.00058 0.00389 4.84654 R23 2.11804 -0.00006 0.00002 -0.00017 -0.00016 2.11788 R24 2.11511 0.00000 -0.00001 0.00003 0.00002 2.11513 R25 4.71335 0.00007 0.00045 0.00046 0.00091 4.71426 R26 4.84280 -0.00002 0.00323 0.00059 0.00383 4.84663 R27 4.14225 0.00000 0.00008 0.00027 0.00035 4.14260 R28 4.14237 0.00000 0.00013 0.00004 0.00017 4.14253 R29 2.11836 -0.00003 -0.00014 0.00003 -0.00010 2.11826 R30 2.93009 -0.00024 -0.00138 -0.00024 -0.00161 2.92848 R31 2.85539 0.00009 0.00060 -0.00031 0.00029 2.85568 R32 2.11837 -0.00004 -0.00013 0.00000 -0.00012 2.11824 R33 2.85539 0.00009 0.00061 -0.00033 0.00028 2.85567 R34 2.30528 0.00005 -0.00002 0.00003 0.00000 2.30528 R35 2.64254 -0.00007 -0.00011 0.00025 0.00014 2.64268 R36 2.30528 0.00005 -0.00002 0.00003 0.00000 2.30528 R37 2.64254 -0.00007 -0.00011 0.00026 0.00015 2.64269 A1 1.99369 0.00000 -0.00015 0.00019 0.00005 1.99373 A2 2.09016 -0.00006 -0.00118 -0.00030 -0.00148 2.08868 A3 1.61309 -0.00003 -0.00016 0.00005 -0.00012 1.61297 A4 2.19929 0.00006 0.00132 0.00011 0.00143 2.20072 A5 2.30708 -0.00003 -0.00118 0.00025 -0.00092 2.30616 A6 1.87587 0.00002 0.00060 -0.00038 0.00022 1.87608 A7 1.96629 0.00000 -0.00049 0.00022 -0.00027 1.96602 A8 1.64050 -0.00007 -0.00125 -0.00037 -0.00162 1.63889 A9 2.43163 -0.00003 -0.00071 -0.00018 -0.00088 2.43075 A10 1.93452 0.00001 0.00004 0.00022 0.00026 1.93478 A11 2.39762 0.00002 0.00060 0.00043 0.00103 2.39864 A12 1.54773 -0.00001 0.00054 0.00038 0.00092 1.54865 A13 1.62312 0.00002 0.00016 -0.00009 0.00007 1.62319 A14 1.65220 0.00002 0.00026 -0.00014 0.00012 1.65232 A15 0.93314 0.00004 0.00018 0.00023 0.00041 0.93355 A16 1.87577 0.00002 0.00060 -0.00035 0.00024 1.87601 A17 1.96625 0.00000 -0.00049 0.00026 -0.00024 1.96602 A18 1.64082 -0.00008 -0.00125 -0.00041 -0.00167 1.63916 A19 2.43170 -0.00004 -0.00069 -0.00025 -0.00094 2.43076 A20 1.93454 0.00001 0.00003 0.00026 0.00029 1.93483 A21 2.39763 0.00001 0.00061 0.00035 0.00096 2.39859 A22 1.54756 -0.00001 0.00055 0.00035 0.00090 1.54846 A23 1.62293 0.00002 0.00016 -0.00006 0.00010 1.62303 A24 1.65241 0.00002 0.00025 -0.00014 0.00011 1.65252 A25 0.93313 0.00004 0.00019 0.00020 0.00039 0.93353 A26 1.99369 0.00000 -0.00015 0.00020 0.00006 1.99375 A27 1.61316 -0.00003 -0.00016 0.00000 -0.00015 1.61301 A28 2.19929 0.00006 0.00131 0.00010 0.00143 2.20072 A29 2.09015 -0.00006 -0.00117 -0.00031 -0.00148 2.08867 A30 2.30711 -0.00003 -0.00118 0.00026 -0.00092 2.30620 A31 1.90875 -0.00002 0.00050 -0.00042 0.00008 1.90883 A32 1.90377 -0.00002 -0.00104 0.00014 -0.00090 1.90287 A33 1.92112 -0.00002 -0.00010 0.00002 -0.00008 1.92105 A34 1.87614 0.00002 0.00064 0.00022 0.00086 1.87700 A35 1.92779 -0.00001 -0.00046 0.00018 -0.00027 1.92752 A36 1.57683 0.00000 0.00061 -0.00023 0.00038 1.57721 A37 1.92555 0.00005 0.00045 -0.00014 0.00031 1.92586 A38 2.52670 -0.00002 -0.00123 0.00012 -0.00112 2.52558 A39 1.57605 -0.00005 -0.00016 -0.00010 -0.00026 1.57579 A40 1.71386 0.00004 -0.00054 0.00018 -0.00037 1.71349 A41 1.92107 -0.00002 -0.00010 0.00003 -0.00006 1.92101 A42 1.90880 -0.00002 0.00049 -0.00042 0.00008 1.90888 A43 1.90377 -0.00002 -0.00102 0.00010 -0.00092 1.90284 A44 1.92784 -0.00001 -0.00046 0.00018 -0.00028 1.92756 A45 1.92553 0.00005 0.00045 -0.00012 0.00033 1.92585 A46 1.57583 -0.00005 -0.00013 -0.00012 -0.00026 1.57557 A47 1.87611 0.00003 0.00064 0.00022 0.00087 1.87698 A48 1.57711 0.00000 0.00058 -0.00025 0.00033 1.57744 A49 2.52668 -0.00002 -0.00123 0.00014 -0.00110 2.52559 A50 1.71354 0.00004 -0.00051 0.00020 -0.00031 1.71323 A51 1.91203 0.00007 0.00025 0.00014 0.00039 1.91243 A52 1.03938 0.00003 0.00053 -0.00022 0.00030 1.03968 A53 0.98116 0.00000 0.00006 0.00008 0.00014 0.98130 A54 1.62663 -0.00008 -0.00139 -0.00078 -0.00218 1.62445 A55 1.52839 0.00003 0.00016 -0.00003 0.00014 1.52853 A56 2.59453 -0.00001 0.00091 0.00000 0.00090 2.59544 A57 0.96825 -0.00002 -0.00002 -0.00006 -0.00007 0.96818 A58 2.54041 -0.00006 -0.00088 -0.00081 -0.00168 2.53872 A59 1.56578 0.00005 0.00014 0.00010 0.00024 1.56602 A60 1.58894 -0.00004 0.00056 0.00025 0.00081 1.58975 A61 1.61831 -0.00004 -0.00072 -0.00044 -0.00116 1.61714 A62 2.41059 0.00003 0.00007 0.00012 0.00019 2.41078 A63 1.73643 -0.00003 0.00018 -0.00011 0.00006 1.73649 A64 1.94242 0.00000 0.00015 -0.00016 -0.00002 1.94241 A65 1.89826 0.00006 0.00008 0.00067 0.00074 1.89900 A66 1.81650 0.00001 0.00024 0.00016 0.00040 1.81691 A67 1.03943 0.00003 0.00052 -0.00022 0.00030 1.03973 A68 0.98118 0.00000 0.00006 0.00009 0.00015 0.98133 A69 1.52854 0.00003 0.00016 -0.00002 0.00013 1.52868 A70 1.62634 -0.00008 -0.00138 -0.00078 -0.00216 1.62418 A71 2.59462 -0.00001 0.00090 0.00002 0.00092 2.59554 A72 1.91198 0.00007 0.00026 0.00014 0.00040 1.91238 A73 0.96823 -0.00002 -0.00002 -0.00005 -0.00007 0.96817 A74 1.56552 0.00005 0.00016 0.00012 0.00027 1.56580 A75 2.54041 -0.00006 -0.00089 -0.00079 -0.00168 2.53873 A76 1.58910 -0.00004 0.00056 0.00025 0.00081 1.58991 A77 2.41053 0.00003 0.00007 0.00014 0.00021 2.41074 A78 1.61848 -0.00004 -0.00073 -0.00044 -0.00118 1.61730 A79 1.73623 -0.00003 0.00018 -0.00009 0.00009 1.73632 A80 1.94245 -0.00001 0.00015 -0.00018 -0.00003 1.94242 A81 1.81653 0.00001 0.00024 0.00013 0.00038 1.81691 A82 1.89831 0.00006 0.00007 0.00067 0.00074 1.89905 A83 0.88244 -0.00001 -0.00013 -0.00027 -0.00040 0.88204 A84 1.95814 -0.00002 -0.00129 -0.00044 -0.00173 1.95641 A85 2.15759 0.00004 0.00107 0.00049 0.00156 2.15916 A86 1.39715 0.00000 -0.00054 -0.00019 -0.00073 1.39642 A87 1.66201 -0.00002 -0.00262 -0.00034 -0.00295 1.65906 A88 1.68696 0.00003 0.00205 0.00101 0.00306 1.69002 A89 2.32461 0.00001 0.00049 -0.00009 0.00040 2.32501 A90 1.93917 0.00000 -0.00043 -0.00017 -0.00060 1.93857 A91 2.01924 -0.00001 -0.00002 0.00025 0.00023 2.01947 A92 0.88244 -0.00001 -0.00013 -0.00026 -0.00039 0.88204 A93 1.95838 -0.00003 -0.00131 -0.00044 -0.00175 1.95663 A94 2.15727 0.00004 0.00108 0.00050 0.00159 2.15886 A95 1.39702 0.00000 -0.00054 -0.00020 -0.00073 1.39629 A96 1.66288 -0.00002 -0.00266 -0.00038 -0.00304 1.65985 A97 1.68603 0.00003 0.00210 0.00104 0.00315 1.68918 A98 2.32462 0.00001 0.00049 -0.00011 0.00039 2.32501 A99 1.93916 0.00000 -0.00044 -0.00015 -0.00058 1.93857 A100 2.01924 -0.00001 -0.00002 0.00025 0.00022 2.01947 A101 1.91327 -0.00001 0.00027 0.00000 0.00030 1.91357 D1 -1.00482 -0.00001 0.00022 -0.00013 0.00009 -1.00473 D2 -3.14090 -0.00003 0.00007 -0.00028 -0.00022 -3.14111 D3 1.48542 -0.00002 0.00048 -0.00006 0.00042 1.48584 D4 0.90153 -0.00002 0.00142 -0.00013 0.00130 0.90282 D5 2.12718 0.00001 0.00046 -0.00074 -0.00029 2.12690 D6 -0.00889 -0.00002 0.00030 -0.00089 -0.00060 -0.00949 D7 -1.66576 -0.00001 0.00072 -0.00067 0.00004 -1.66572 D8 -2.24965 0.00000 0.00166 -0.00074 0.00092 -2.24874 D9 0.00010 0.00000 -0.00002 0.00002 0.00001 0.00011 D10 -0.54237 -0.00001 -0.00040 0.00000 -0.00040 -0.54277 D11 3.13128 0.00001 0.00020 -0.00060 -0.00039 3.13089 D12 0.54262 0.00001 0.00038 0.00001 0.00039 0.54301 D13 0.00015 0.00000 -0.00001 -0.00001 -0.00002 0.00013 D14 -2.60938 0.00002 0.00060 -0.00061 -0.00001 -2.60939 D15 -3.13120 -0.00001 -0.00024 0.00068 0.00044 -3.13077 D16 2.60951 -0.00002 -0.00063 0.00066 0.00003 2.60954 D17 -0.00002 0.00000 -0.00002 0.00006 0.00004 0.00002 D18 -1.58976 -0.00004 -0.00005 -0.00015 -0.00019 -1.58995 D19 -2.75150 0.00000 0.00025 -0.00016 0.00008 -2.75141 D20 -0.00023 0.00000 0.00001 0.00002 0.00003 -0.00020 D21 1.94065 0.00000 0.00020 -0.00015 0.00005 1.94070 D22 -1.98115 -0.00006 -0.00137 -0.00022 -0.00159 -1.98275 D23 2.13899 -0.00006 -0.00069 -0.00080 -0.00150 2.13749 D24 0.97725 -0.00002 -0.00040 -0.00082 -0.00122 0.97603 D25 -2.55467 -0.00002 -0.00063 -0.00064 -0.00127 -2.55594 D26 -0.61379 -0.00002 -0.00044 -0.00081 -0.00125 -0.61504 D27 1.74759 -0.00009 -0.00202 -0.00088 -0.00290 1.74470 D28 3.08116 -0.00004 -0.00044 -0.00001 -0.00045 3.08071 D29 -1.15469 -0.00004 0.00003 0.00009 0.00012 -1.15458 D30 0.96024 0.00000 -0.00014 0.00002 -0.00012 0.96013 D31 -1.04640 -0.00003 -0.00062 0.00015 -0.00047 -1.04687 D32 1.00094 -0.00002 -0.00016 0.00025 0.00009 1.00103 D33 3.11588 0.00001 -0.00032 0.00018 -0.00014 3.11574 D34 1.04364 0.00004 0.00036 0.00076 0.00113 1.04477 D35 3.09098 0.00005 0.00082 0.00086 0.00169 3.09267 D36 -1.07727 0.00008 0.00066 0.00080 0.00146 -1.07581 D37 0.60273 -0.00001 -0.00013 0.00014 0.00000 0.60273 D38 2.65006 0.00000 0.00033 0.00024 0.00057 2.65064 D39 -1.51818 0.00003 0.00017 0.00018 0.00034 -1.51784 D40 -2.32755 0.00000 -0.00098 0.00011 -0.00087 -2.32842 D41 2.59354 0.00001 0.00167 0.00040 0.00206 2.59560 D42 -1.13342 0.00001 0.00114 0.00100 0.00213 -1.13129 D43 -0.30772 0.00001 0.00030 -0.00012 0.00018 -0.30754 D44 -1.66982 0.00001 0.00296 0.00017 0.00312 -1.66670 D45 0.88640 0.00001 0.00242 0.00077 0.00319 0.88959 D46 1.62615 0.00002 0.00039 0.00013 0.00052 1.62667 D47 0.26405 0.00002 0.00304 0.00042 0.00346 0.26751 D48 2.82028 0.00002 0.00251 0.00102 0.00352 2.82380 D49 -3.08138 0.00003 0.00040 0.00015 0.00055 -3.08083 D50 1.83971 0.00004 0.00306 0.00043 0.00349 1.84320 D51 -1.88725 0.00004 0.00252 0.00104 0.00355 -1.88370 D52 1.00482 0.00001 -0.00021 0.00008 -0.00013 1.00468 D53 -2.12708 -0.00001 -0.00044 0.00065 0.00022 -2.12686 D54 3.14082 0.00003 -0.00007 0.00032 0.00025 3.14107 D55 0.00892 0.00002 -0.00030 0.00090 0.00060 0.00952 D56 -1.48558 0.00002 -0.00048 0.00010 -0.00037 -1.48595 D57 1.66571 0.00001 -0.00071 0.00068 -0.00002 1.66569 D58 -0.90116 0.00002 -0.00144 0.00014 -0.00130 -0.90246 D59 2.25013 0.00000 -0.00167 0.00071 -0.00095 2.24918 D60 -0.96074 0.00001 0.00017 0.00006 0.00023 -0.96051 D61 -3.08171 0.00005 0.00048 0.00009 0.00057 -3.08115 D62 1.15414 0.00004 0.00001 0.00000 0.00001 1.15414 D63 -3.11627 -0.00001 0.00036 -0.00019 0.00018 -3.11609 D64 1.04595 0.00003 0.00067 -0.00016 0.00052 1.04646 D65 -1.00139 0.00002 0.00020 -0.00025 -0.00005 -1.00143 D66 1.07720 -0.00008 -0.00063 -0.00082 -0.00145 1.07575 D67 -1.04377 -0.00004 -0.00032 -0.00080 -0.00111 -1.04489 D68 -3.09111 -0.00005 -0.00079 -0.00089 -0.00168 -3.09278 D69 1.51764 -0.00003 -0.00012 -0.00018 -0.00029 1.51735 D70 -0.60333 0.00001 0.00019 -0.00015 0.00005 -0.60328 D71 -2.65067 0.00000 -0.00027 -0.00024 -0.00051 -2.65118 D72 2.32747 0.00000 0.00098 -0.00014 0.00085 2.32831 D73 -2.59465 -0.00001 -0.00162 -0.00037 -0.00198 -2.59664 D74 1.13217 -0.00001 -0.00108 -0.00096 -0.00203 1.13014 D75 0.30799 -0.00001 -0.00033 0.00012 -0.00020 0.30778 D76 1.66905 -0.00001 -0.00293 -0.00011 -0.00303 1.66602 D77 -0.88731 -0.00001 -0.00239 -0.00070 -0.00308 -0.89039 D78 -1.62589 -0.00002 -0.00040 -0.00017 -0.00057 -1.62646 D79 -0.26483 -0.00002 -0.00301 -0.00040 -0.00340 -0.26822 D80 -2.82119 -0.00002 -0.00247 -0.00099 -0.00345 -2.82464 D81 3.08203 -0.00003 -0.00044 -0.00020 -0.00064 3.08139 D82 -1.84009 -0.00004 -0.00304 -0.00043 -0.00347 -1.84356 D83 1.88673 -0.00004 -0.00250 -0.00102 -0.00352 1.88321 D84 1.58968 0.00004 0.00005 0.00016 0.00021 1.58990 D85 2.75148 0.00000 -0.00024 0.00017 -0.00007 2.75141 D86 -1.94107 0.00000 -0.00018 0.00016 -0.00001 -1.94108 D87 -0.00023 0.00000 0.00001 0.00002 0.00003 -0.00020 D88 1.98031 0.00007 0.00140 0.00030 0.00170 1.98200 D89 -2.13889 0.00006 0.00070 0.00074 0.00144 -2.13745 D90 -0.97709 0.00002 0.00041 0.00075 0.00116 -0.97593 D91 0.61354 0.00002 0.00048 0.00074 0.00122 0.61476 D92 2.55438 0.00002 0.00067 0.00059 0.00126 2.55564 D93 -1.74826 0.00009 0.00206 0.00087 0.00293 -1.74534 D94 -0.60427 0.00000 0.00057 -0.00007 0.00050 -0.60377 D95 -2.66893 0.00002 0.00117 -0.00013 0.00104 -2.66789 D96 1.51260 -0.00004 0.00049 -0.00020 0.00028 1.51289 D97 -0.06605 0.00001 0.00044 -0.00002 0.00042 -0.06563 D98 0.00035 0.00000 -0.00002 -0.00005 -0.00007 0.00028 D99 2.10993 -0.00005 0.00023 -0.00043 -0.00020 2.10973 D100 -2.10146 0.00001 0.00102 -0.00012 0.00091 -2.10055 D101 0.53052 -0.00002 -0.00033 -0.00012 -0.00045 0.53007 D102 -2.10918 0.00004 -0.00029 0.00035 0.00006 -2.10912 D103 0.00041 0.00000 -0.00004 -0.00004 -0.00007 0.00034 D104 2.07220 0.00005 0.00075 0.00028 0.00104 2.07324 D105 -1.57900 0.00002 -0.00060 0.00028 -0.00032 -1.57933 D106 2.10220 -0.00001 -0.00108 0.00005 -0.00103 2.10117 D107 -2.07140 -0.00005 -0.00082 -0.00033 -0.00116 -2.07256 D108 0.00040 0.00000 -0.00004 -0.00002 -0.00006 0.00034 D109 2.63238 -0.00003 -0.00139 -0.00002 -0.00141 2.63096 D110 -0.52998 0.00002 0.00029 0.00007 0.00036 -0.52961 D111 1.57961 -0.00002 0.00055 -0.00032 0.00023 1.57984 D112 -2.63178 0.00003 0.00134 0.00000 0.00134 -2.63044 D113 0.00020 0.00000 -0.00001 0.00000 -0.00002 0.00018 D114 -2.83078 -0.00001 -0.00033 0.00008 -0.00024 -2.83102 D115 -1.64818 -0.00001 -0.00051 0.00033 -0.00018 -1.64836 D116 1.92752 -0.00001 -0.00043 0.00018 -0.00024 1.92728 D117 -2.09767 -0.00001 -0.00087 -0.00093 -0.00179 -2.09946 D118 0.11105 -0.00002 -0.00067 0.00005 -0.00063 0.11042 D119 -0.70176 0.00002 0.00085 0.00023 0.00107 -0.70069 D120 0.48083 0.00001 0.00066 0.00047 0.00113 0.48197 D121 -2.22665 0.00001 0.00075 0.00033 0.00107 -2.22557 D122 0.03135 0.00002 0.00030 -0.00078 -0.00048 0.03087 D123 2.24006 0.00000 0.00050 0.00020 0.00069 2.24075 D124 1.52457 0.00001 0.00012 -0.00010 0.00003 1.52460 D125 2.70716 0.00000 -0.00006 0.00015 0.00009 2.70725 D126 -0.00032 0.00000 0.00002 0.00001 0.00003 -0.00029 D127 2.25768 0.00001 -0.00042 -0.00110 -0.00152 2.25616 D128 -1.81679 -0.00001 -0.00022 -0.00013 -0.00036 -1.81715 D129 0.43236 0.00001 -0.00040 0.00019 -0.00021 0.43215 D130 0.11085 -0.00002 -0.00074 0.00005 -0.00069 0.11016 D131 2.43165 -0.00001 0.00021 0.00001 0.00021 2.43186 D132 -1.81508 -0.00001 0.00005 0.00036 0.00041 -1.81468 D133 0.60482 0.00000 -0.00062 0.00010 -0.00053 0.60429 D134 -1.51206 0.00004 -0.00054 0.00021 -0.00032 -1.51238 D135 2.66948 -0.00003 -0.00121 0.00012 -0.00109 2.66839 D136 0.06647 -0.00001 -0.00046 -0.00001 -0.00047 0.06599 D137 -1.52487 -0.00001 -0.00010 0.00010 0.00001 -1.52486 D138 -2.70746 0.00000 0.00009 -0.00013 -0.00004 -2.70750 D139 -2.25873 -0.00001 0.00049 0.00112 0.00161 -2.25713 D140 -0.00032 0.00000 0.00002 0.00001 0.00003 -0.00029 D141 1.81614 0.00001 0.00026 0.00017 0.00044 1.81658 D142 2.83042 0.00001 0.00036 -0.00007 0.00029 2.83071 D143 1.64784 0.00001 0.00054 -0.00031 0.00024 1.64807 D144 2.09656 0.00001 0.00095 0.00095 0.00189 2.09845 D145 -1.92821 0.00001 0.00048 -0.00017 0.00031 -1.92790 D146 -0.11175 0.00002 0.00072 -0.00001 0.00072 -0.11103 D147 0.70101 -0.00002 -0.00077 -0.00021 -0.00098 0.70003 D148 -0.48158 -0.00001 -0.00058 -0.00045 -0.00103 -0.48261 D149 -0.03285 -0.00002 -0.00018 0.00080 0.00062 -0.03223 D150 2.22556 -0.00001 -0.00065 -0.00031 -0.00096 2.22461 D151 -2.24117 0.00000 -0.00041 -0.00015 -0.00055 -2.24172 D152 -0.43272 -0.00001 0.00043 -0.00020 0.00024 -0.43248 D153 -0.11154 0.00002 0.00078 -0.00001 0.00077 -0.11076 D154 -2.43245 0.00001 -0.00016 0.00002 -0.00013 -2.43258 D155 1.81429 0.00001 0.00001 -0.00034 -0.00032 1.81396 D156 -0.51089 -0.00004 -0.00061 0.00002 -0.00059 -0.51148 D157 0.00035 0.00000 -0.00002 -0.00001 -0.00003 0.00032 D158 0.52827 0.00000 -0.00009 -0.00021 -0.00030 0.52797 D159 -0.01744 -0.00001 -0.00024 -0.00010 -0.00034 -0.01778 D160 -2.12485 0.00004 0.00082 0.00085 0.00167 -2.12318 D161 2.11662 -0.00003 0.00052 0.00008 0.00060 2.11722 D162 0.00013 0.00000 -0.00001 -0.00001 -0.00002 0.00011 D163 0.51136 0.00004 0.00059 -0.00004 0.00054 0.51190 D164 1.03928 0.00003 0.00051 -0.00023 0.00028 1.03956 D165 0.49357 0.00002 0.00036 -0.00012 0.00024 0.49381 D166 -1.61384 0.00008 0.00142 0.00083 0.00225 -1.61159 D167 2.62763 0.00001 0.00113 0.00005 0.00118 2.62881 D168 -1.03896 -0.00003 -0.00053 0.00022 -0.00031 -1.03927 D169 -0.52773 0.00000 0.00006 0.00019 0.00025 -0.52748 D170 0.00019 0.00000 -0.00001 0.00000 -0.00002 0.00017 D171 -0.54551 -0.00001 -0.00016 0.00011 -0.00006 -0.54557 D172 -2.65293 0.00005 0.00090 0.00106 0.00195 -2.65097 D173 1.58854 -0.00002 0.00060 0.00028 0.00088 1.58942 D174 -0.49276 -0.00002 -0.00040 0.00009 -0.00031 -0.49307 D175 0.01847 0.00001 0.00019 0.00006 0.00025 0.01872 D176 0.54639 0.00001 0.00011 -0.00013 -0.00002 0.54637 D177 0.00068 0.00000 -0.00004 -0.00002 -0.00006 0.00063 D178 -2.10673 0.00006 0.00102 0.00093 0.00195 -2.10478 D179 2.13474 -0.00002 0.00073 0.00015 0.00088 2.13562 D180 1.61435 -0.00008 -0.00144 -0.00086 -0.00230 1.61205 D181 2.12558 -0.00004 -0.00085 -0.00089 -0.00174 2.12384 D182 2.65350 -0.00005 -0.00093 -0.00108 -0.00201 2.65149 D183 2.10779 -0.00006 -0.00108 -0.00097 -0.00205 2.10575 D184 0.00038 0.00000 -0.00002 -0.00002 -0.00004 0.00035 D185 -2.04134 -0.00007 -0.00031 -0.00080 -0.00111 -2.04244 D186 -2.62720 -0.00001 -0.00115 -0.00006 -0.00121 -2.62841 D187 -2.11597 0.00003 -0.00055 -0.00009 -0.00064 -2.11662 D188 -1.58805 0.00002 -0.00063 -0.00028 -0.00091 -1.58896 D189 -2.13376 0.00001 -0.00078 -0.00017 -0.00095 -2.13471 D190 2.04202 0.00007 0.00028 0.00078 0.00106 2.04308 D191 0.00030 0.00000 -0.00001 0.00000 -0.00001 0.00029 D192 -0.28497 -0.00004 -0.00160 -0.00007 -0.00167 -0.28665 D193 1.24799 -0.00006 -0.00585 -0.00070 -0.00655 1.24144 D194 -1.91423 -0.00008 -0.00369 -0.00112 -0.00480 -1.91903 D195 0.04954 -0.00001 -0.00035 -0.00001 -0.00035 0.04918 D196 1.58250 -0.00003 -0.00460 -0.00064 -0.00523 1.57727 D197 -1.57971 -0.00005 -0.00244 -0.00105 -0.00349 -1.58320 D198 -0.91272 0.00001 -0.00042 -0.00001 -0.00043 -0.91315 D199 0.62024 -0.00001 -0.00467 -0.00064 -0.00531 0.61493 D200 -2.54198 -0.00003 -0.00251 -0.00105 -0.00356 -2.54553 D201 -2.59137 0.00006 0.00028 0.00038 0.00065 -2.59072 D202 -1.05840 0.00004 -0.00397 -0.00025 -0.00423 -1.06263 D203 2.06256 0.00002 -0.00181 -0.00067 -0.00248 2.06008 D204 1.61971 0.00003 -0.00005 0.00016 0.00011 1.61982 D205 -3.13051 0.00001 -0.00430 -0.00047 -0.00477 -3.13528 D206 -0.00954 -0.00001 -0.00214 -0.00088 -0.00302 -0.01257 D207 0.28595 0.00004 0.00156 0.00001 0.00156 0.28751 D208 -1.24811 0.00006 0.00586 0.00069 0.00656 -1.24155 D209 1.91415 0.00008 0.00370 0.00109 0.00479 1.91894 D210 -0.04923 0.00001 0.00033 -0.00001 0.00031 -0.04892 D211 -1.58328 0.00003 0.00463 0.00067 0.00531 -1.57797 D212 1.57897 0.00005 0.00247 0.00106 0.00354 1.58251 D213 0.91306 -0.00001 0.00040 0.00000 0.00039 0.91345 D214 -0.62099 0.00001 0.00470 0.00068 0.00539 -0.61560 D215 2.54126 0.00003 0.00254 0.00107 0.00362 2.54488 D216 -1.61918 -0.00003 0.00002 -0.00020 -0.00018 -1.61936 D217 3.12995 -0.00001 0.00433 0.00048 0.00481 3.13477 D218 0.00902 0.00001 0.00217 0.00088 0.00305 0.01207 D219 2.59183 -0.00006 -0.00032 -0.00038 -0.00069 2.59114 D220 1.05778 -0.00004 0.00399 0.00031 0.00430 1.06208 D221 -2.06315 -0.00002 0.00183 0.00070 0.00253 -2.06062 D222 -0.60453 0.00000 0.00447 0.00155 0.00601 -0.59852 D223 -1.41318 0.00000 0.00347 0.00132 0.00479 -1.40839 D224 0.01573 0.00001 0.00362 0.00148 0.00511 0.02084 D225 3.14063 0.00000 0.00538 0.00114 0.00653 -3.13602 D226 0.60485 0.00000 -0.00448 -0.00158 -0.00605 0.59880 D227 1.41290 0.00000 -0.00346 -0.00131 -0.00477 1.40814 D228 -0.01552 -0.00001 -0.00363 -0.00148 -0.00512 -0.02063 D229 -3.14039 0.00000 -0.00539 -0.00116 -0.00655 3.13624 Item Value Threshold Converged? Maximum Force 0.000236 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.009980 0.001800 NO RMS Displacement 0.000853 0.001200 YES Predicted change in Energy=-3.274623D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.274991 0.672995 -0.673215 2 6 0 -1.062491 1.289621 -0.031014 3 6 0 -1.063398 -1.289188 -0.032472 4 6 0 -2.275424 -0.670967 -0.674042 5 6 0 -0.984170 0.762006 1.408558 6 1 0 -0.054450 1.152637 1.897515 7 1 0 -1.859140 1.151243 1.987954 8 6 0 -0.984942 -0.763296 1.407719 9 1 0 -0.055798 -1.155449 1.896551 10 1 0 -1.860508 -1.152280 1.986390 11 1 0 -1.091414 -2.406927 -0.047193 12 1 0 -1.089743 2.407391 -0.044383 13 6 0 0.157154 -0.774568 -0.810143 14 1 0 0.141664 -1.181158 -1.854623 15 6 0 0.157546 0.775114 -0.809495 16 1 0 0.141901 1.182593 -1.853617 17 6 0 1.472155 -1.143342 -0.163314 18 6 0 1.472911 1.142686 -0.162738 19 8 0 2.006916 -2.209359 0.093206 20 8 0 2.008482 2.208218 0.094106 21 8 0 2.202493 -0.000658 0.178049 22 1 0 -3.060666 -1.314398 -1.079363 23 1 0 -3.059824 1.317432 -1.077727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504263 0.000000 3 C 2.393464 2.578810 0.000000 4 C 1.343963 2.393449 1.504266 0.000000 5 C 2.451106 1.535213 2.508036 2.838657 0.000000 6 H 3.430672 2.180398 3.271901 3.856315 1.120736 7 H 2.735594 2.174863 3.266655 3.252686 1.119276 8 C 2.838564 2.508074 1.535210 2.451040 1.525302 9 H 3.856387 3.272202 2.180430 3.430658 2.185554 10 H 3.252218 3.266440 2.174841 2.735272 2.183197 11 H 3.358375 3.696697 1.118187 2.192801 3.488961 12 H 2.192800 1.118182 3.696692 3.358363 2.197607 13 C 2.833640 2.521002 1.536018 2.438584 2.930242 14 H 3.267083 3.298529 2.187254 2.737952 3.961280 15 C 2.438490 1.535982 2.521073 2.833521 2.494683 16 H 2.737591 2.187212 3.298335 3.266580 3.476595 17 C 4.195257 3.515856 2.543112 3.811604 3.483485 18 C 3.811557 2.543070 3.516226 4.195330 2.941282 19 O 5.218246 4.656130 3.207699 4.614515 4.416532 20 O 4.614524 3.207857 4.656642 5.218391 3.574252 21 O 4.607204 3.516909 3.517197 4.607290 3.500090 22 H 2.175310 3.445672 2.255148 1.093111 3.848771 23 H 1.093111 2.255155 3.445685 2.175311 3.286100 6 7 8 9 10 6 H 0.000000 7 H 1.806956 0.000000 8 C 2.185523 2.183198 0.000000 9 H 2.308086 2.929373 1.120736 0.000000 10 H 2.929571 2.303524 1.119278 1.806947 0.000000 11 H 4.186607 4.170348 2.197642 2.533147 2.510200 12 H 2.533221 2.510035 3.488959 4.186896 4.170057 13 C 3.330212 3.950132 2.494679 2.741644 3.469037 14 H 4.423076 4.920235 3.476597 3.756456 4.331617 15 C 2.741417 3.469037 2.930532 3.330957 3.950235 16 H 3.756387 4.331607 3.961385 4.423718 4.920053 17 C 3.442246 4.581550 2.941072 2.564728 3.965848 18 C 2.564678 3.965869 3.484271 3.443697 4.582282 19 O 4.336793 5.461694 3.573550 2.935569 4.433793 20 O 2.936363 4.434226 4.417698 4.338699 5.462853 21 O 3.062751 4.593419 3.500493 3.063767 4.593943 22 H 4.897489 4.114789 3.286019 4.232087 3.296286 23 H 4.232198 3.296614 3.848637 4.897514 4.114201 11 12 13 14 15 11 H 0.000000 12 H 4.814319 0.000000 13 C 2.192170 3.502286 0.000000 14 H 2.507947 4.203691 1.120934 0.000000 15 C 3.502341 2.192134 1.549682 2.218005 0.000000 16 H 4.203438 2.508068 2.218006 2.363751 1.120926 17 C 2.860422 4.380088 1.511162 2.152246 2.413756 18 C 4.380510 2.860189 2.413756 3.167798 1.511155 19 O 3.107795 5.560810 2.509240 2.886243 3.625206 20 O 5.561374 3.107707 3.625202 4.332484 2.509232 21 O 4.085424 4.084972 2.399766 3.126077 2.399766 22 H 2.477286 4.336754 3.273875 3.297529 3.846528 23 H 4.336761 2.477303 3.846689 4.134737 3.273763 16 17 18 19 20 16 H 0.000000 17 C 3.168071 0.000000 18 C 2.152267 2.286028 0.000000 19 O 4.332868 1.219904 3.403950 0.000000 20 O 2.886114 3.403948 1.219902 4.417577 0.000000 21 O 3.126307 1.398446 1.398450 2.218966 2.218967 22 H 4.134110 4.627620 5.237441 5.277902 6.283479 23 H 3.297154 5.237403 4.627465 6.283406 5.277728 21 22 23 21 O 0.000000 22 H 5.568469 0.000000 23 H 5.568332 2.631831 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 2.343227 -0.672693 -0.658726 2 6 0 1.122519 -1.289570 -0.032514 3 6 0 1.123171 1.289240 -0.033462 4 6 0 2.343528 0.671270 -0.659287 5 6 0 1.025372 -0.762243 1.406016 6 1 0 0.089394 -1.153065 1.882729 7 1 0 1.892751 -1.151503 1.996700 8 6 0 1.025993 0.763059 1.405482 9 1 0 0.090510 1.155021 1.882229 10 1 0 1.893895 1.152021 1.995599 11 1 0 1.151258 2.406985 -0.047599 12 1 0 1.150061 -2.407334 -0.045743 13 6 0 -0.087078 0.774645 -0.827086 14 1 0 -0.058010 1.181440 -1.871197 15 6 0 -0.087314 -0.775037 -0.826743 16 1 0 -0.058008 -1.182311 -1.870651 17 6 0 -1.410443 1.143156 -0.197393 18 6 0 -1.410965 -1.142872 -0.197269 19 8 0 -1.948618 2.209069 0.052336 20 8 0 -1.949727 -2.208508 0.052361 21 8 0 -2.145051 0.000331 0.134194 22 1 0 3.133922 1.314861 -1.054207 23 1 0 3.133338 -1.316970 -1.053092 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2961035 0.9036023 0.6746251 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.3973099629 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.159907144043 A.U. after 11 cycles Convg = 0.2955D-08 -V/T = 0.9966 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 0.000019444 0.000118159 -0.000105990 2 6 0.000059139 0.000092302 0.000076726 3 6 0.000080439 -0.000079676 0.000062968 4 6 0.000021614 -0.000121961 -0.000105837 5 6 -0.000132241 0.000081798 0.000073350 6 1 0.000009880 -0.000046510 -0.000114529 7 1 -0.000001262 -0.000055483 -0.000019710 8 6 -0.000133499 -0.000084067 0.000073074 9 1 0.000010201 0.000049740 -0.000117823 10 1 -0.000000737 0.000055464 -0.000017821 11 1 0.000012634 0.000025706 -0.000048250 12 1 0.000010238 -0.000019259 -0.000050064 13 6 0.000324777 0.000203233 0.000050283 14 1 -0.000221715 0.000012193 0.000019209 15 6 0.000344827 -0.000221063 0.000046368 16 1 -0.000218436 -0.000009774 0.000014413 17 6 -0.000085102 0.000027475 0.000091137 18 6 -0.000080926 -0.000032332 0.000094246 19 8 0.000008376 0.000045757 -0.000021387 20 8 0.000007452 -0.000043926 -0.000018578 21 8 0.000038732 0.000002167 -0.000098888 22 1 -0.000037439 -0.000031187 0.000058751 23 1 -0.000036396 0.000031246 0.000058352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000344827 RMS 0.000098459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000093002 RMS 0.000018198 Search for a local minimum. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 DE= -6.40D-06 DEPred=-3.27D-06 R= 1.95D+00 SS= 1.41D+00 RLast= 3.34D-02 DXNew= 5.0454D+00 1.0008D-01 Trust test= 1.95D+00 RLast= 3.34D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00309 0.00740 0.00880 0.01019 0.01203 Eigenvalues --- 0.01578 0.01731 0.01988 0.02066 0.02238 Eigenvalues --- 0.02382 0.02419 0.02717 0.03233 0.03428 Eigenvalues --- 0.03482 0.03751 0.04133 0.04150 0.04425 Eigenvalues --- 0.04600 0.04700 0.04868 0.05249 0.05314 Eigenvalues --- 0.05871 0.06077 0.06165 0.06562 0.06621 Eigenvalues --- 0.07686 0.07818 0.08406 0.08424 0.09520 Eigenvalues --- 0.09851 0.10917 0.13685 0.13910 0.15789 Eigenvalues --- 0.16770 0.18525 0.18622 0.20387 0.21385 Eigenvalues --- 0.21502 0.22240 0.23167 0.23665 0.25383 Eigenvalues --- 0.28028 0.28272 0.28329 0.31572 0.31619 Eigenvalues --- 0.32506 0.37160 0.37230 0.42337 0.50802 Eigenvalues --- 0.64001 0.95423 0.99957 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-4.30835713D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.57471 -0.50308 -0.52253 0.58256 -0.13166 Iteration 1 RMS(Cart)= 0.00039253 RMS(Int)= 0.00000337 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000334 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84264 0.00000 0.00038 -0.00007 0.00031 2.84295 R2 2.53972 0.00009 0.00004 0.00018 0.00022 2.53994 R3 4.60808 0.00002 -0.00035 0.00048 0.00014 4.60822 R4 2.06568 0.00002 0.00001 0.00006 0.00007 2.06575 R5 2.90113 -0.00002 -0.00021 0.00013 -0.00008 2.90106 R6 2.11306 -0.00003 -0.00024 0.00010 -0.00014 2.11292 R7 2.90258 0.00003 -0.00006 0.00028 0.00022 2.90281 R8 4.13323 -0.00003 -0.00154 -0.00006 -0.00160 4.13164 R9 4.80571 -0.00001 -0.00032 0.00054 0.00022 4.80593 R10 2.84265 0.00000 0.00038 -0.00007 0.00030 2.84295 R11 2.90113 -0.00002 -0.00021 0.00013 -0.00007 2.90106 R12 2.11307 -0.00003 -0.00023 0.00008 -0.00016 2.11291 R13 2.90265 0.00002 -0.00001 0.00009 0.00008 2.90273 R14 4.13331 -0.00003 -0.00150 -0.00022 -0.00172 4.13159 R15 4.80578 -0.00001 -0.00029 0.00041 0.00012 4.80590 R16 4.60826 0.00002 -0.00034 0.00042 0.00008 4.60834 R17 2.06568 0.00002 0.00001 0.00006 0.00007 2.06575 R18 2.11788 -0.00004 -0.00015 0.00003 -0.00013 2.11776 R19 2.11512 -0.00003 -0.00022 0.00011 -0.00011 2.11501 R20 2.88240 -0.00001 0.00034 -0.00026 0.00008 2.88249 R21 4.71427 0.00001 0.00018 0.00040 0.00058 4.71485 R22 4.84654 -0.00002 0.00030 0.00068 0.00098 4.84752 R23 2.11788 -0.00005 -0.00015 0.00002 -0.00014 2.11775 R24 2.11513 -0.00003 -0.00022 0.00011 -0.00011 2.11502 R25 4.71426 0.00001 0.00019 0.00034 0.00053 4.71479 R26 4.84663 -0.00002 0.00028 0.00062 0.00090 4.84753 R27 4.14260 0.00000 -0.00014 -0.00022 -0.00036 4.14224 R28 4.14253 0.00000 -0.00018 -0.00001 -0.00020 4.14233 R29 2.11826 0.00000 -0.00018 0.00011 -0.00007 2.11819 R30 2.92848 -0.00009 -0.00051 -0.00022 -0.00073 2.92775 R31 2.85568 -0.00003 -0.00005 -0.00010 -0.00014 2.85554 R32 2.11824 0.00000 -0.00018 0.00013 -0.00005 2.11820 R33 2.85567 -0.00003 -0.00005 -0.00009 -0.00013 2.85554 R34 2.30528 -0.00004 0.00007 -0.00013 -0.00006 2.30522 R35 2.64268 -0.00007 0.00002 -0.00010 -0.00008 2.64260 R36 2.30528 -0.00004 0.00007 -0.00013 -0.00006 2.30522 R37 2.64269 -0.00008 0.00002 -0.00011 -0.00009 2.64260 A1 1.99373 -0.00001 0.00002 -0.00010 -0.00007 1.99366 A2 2.08868 0.00000 -0.00083 0.00020 -0.00064 2.08804 A3 1.61297 -0.00002 -0.00005 -0.00006 -0.00012 1.61286 A4 2.20072 0.00001 0.00080 -0.00010 0.00070 2.20142 A5 2.30616 0.00001 -0.00015 0.00041 0.00026 2.30642 A6 1.87608 -0.00001 -0.00013 -0.00005 -0.00018 1.87590 A7 1.96602 0.00000 -0.00002 -0.00003 -0.00005 1.96598 A8 1.63889 -0.00001 -0.00065 -0.00012 -0.00078 1.63811 A9 2.43075 -0.00001 -0.00025 0.00003 -0.00021 2.43054 A10 1.93478 0.00001 0.00023 0.00010 0.00033 1.93511 A11 2.39864 0.00001 0.00060 0.00016 0.00075 2.39939 A12 1.54865 0.00001 0.00037 0.00014 0.00051 1.54916 A13 1.62319 -0.00001 -0.00012 -0.00010 -0.00022 1.62297 A14 1.65232 0.00000 -0.00002 -0.00013 -0.00016 1.65216 A15 0.93355 0.00001 0.00039 0.00008 0.00047 0.93402 A16 1.87601 -0.00001 -0.00012 -0.00006 -0.00018 1.87583 A17 1.96602 -0.00001 -0.00001 -0.00006 -0.00007 1.96594 A18 1.63916 -0.00001 -0.00067 -0.00010 -0.00077 1.63839 A19 2.43076 0.00000 -0.00026 0.00010 -0.00016 2.43060 A20 1.93483 0.00001 0.00023 0.00007 0.00030 1.93513 A21 2.39859 0.00001 0.00058 0.00022 0.00080 2.39939 A22 1.54846 0.00001 0.00036 0.00017 0.00054 1.54900 A23 1.62303 -0.00001 -0.00011 -0.00011 -0.00022 1.62281 A24 1.65252 0.00000 -0.00003 -0.00015 -0.00018 1.65233 A25 0.93353 0.00001 0.00038 0.00011 0.00049 0.93402 A26 1.99375 -0.00001 0.00003 -0.00011 -0.00008 1.99367 A27 1.61301 -0.00002 -0.00006 -0.00003 -0.00009 1.61291 A28 2.20072 0.00001 0.00079 -0.00010 0.00070 2.20142 A29 2.08867 0.00000 -0.00083 0.00020 -0.00063 2.08804 A30 2.30620 0.00001 -0.00015 0.00041 0.00026 2.30646 A31 1.90883 -0.00002 -0.00027 -0.00006 -0.00032 1.90851 A32 1.90287 0.00001 -0.00016 0.00021 0.00005 1.90293 A33 1.92105 0.00001 0.00005 -0.00004 0.00001 1.92106 A34 1.87700 0.00002 0.00058 0.00021 0.00079 1.87779 A35 1.92752 -0.00001 -0.00018 -0.00014 -0.00032 1.92720 A36 1.57721 -0.00002 -0.00016 -0.00018 -0.00034 1.57688 A37 1.92586 0.00000 -0.00002 -0.00017 -0.00019 1.92567 A38 2.52558 0.00001 -0.00024 0.00021 -0.00004 2.52555 A39 1.57579 -0.00001 -0.00009 -0.00002 -0.00011 1.57568 A40 1.71349 0.00003 0.00019 0.00013 0.00032 1.71381 A41 1.92101 0.00001 0.00005 -0.00005 0.00000 1.92101 A42 1.90888 -0.00002 -0.00027 -0.00007 -0.00034 1.90854 A43 1.90284 0.00001 -0.00016 0.00024 0.00008 1.90293 A44 1.92756 -0.00001 -0.00019 -0.00014 -0.00032 1.92724 A45 1.92585 0.00000 -0.00001 -0.00019 -0.00020 1.92566 A46 1.57557 -0.00001 -0.00009 0.00003 -0.00006 1.57551 A47 1.87698 0.00002 0.00058 0.00021 0.00079 1.87777 A48 1.57744 -0.00002 -0.00018 -0.00018 -0.00036 1.57708 A49 2.52559 0.00001 -0.00024 0.00019 -0.00004 2.52554 A50 1.71323 0.00003 0.00021 0.00014 0.00035 1.71358 A51 1.91243 0.00002 0.00018 -0.00006 0.00012 1.91255 A52 1.03968 -0.00001 0.00000 -0.00010 -0.00011 1.03957 A53 0.98130 -0.00001 0.00010 -0.00006 0.00004 0.98133 A54 1.62445 -0.00004 -0.00114 -0.00047 -0.00162 1.62284 A55 1.52853 0.00002 0.00006 0.00006 0.00011 1.52864 A56 2.59544 0.00000 0.00011 0.00014 0.00025 2.59569 A57 0.96818 -0.00001 -0.00003 0.00004 0.00001 0.96819 A58 2.53872 -0.00004 -0.00108 -0.00030 -0.00137 2.53735 A59 1.56602 0.00001 0.00009 0.00000 0.00008 1.56610 A60 1.58975 0.00001 0.00017 0.00025 0.00043 1.59017 A61 1.61714 -0.00003 -0.00079 -0.00012 -0.00090 1.61624 A62 2.41078 0.00001 0.00013 0.00004 0.00017 2.41095 A63 1.73649 0.00000 -0.00013 0.00017 0.00004 1.73653 A64 1.94241 0.00001 0.00015 -0.00027 -0.00013 1.94228 A65 1.89900 0.00003 0.00074 0.00041 0.00115 1.90016 A66 1.81691 -0.00001 0.00012 -0.00006 0.00007 1.81698 A67 1.03973 -0.00001 0.00000 -0.00012 -0.00012 1.03961 A68 0.98133 -0.00001 0.00010 -0.00007 0.00003 0.98135 A69 1.52868 0.00002 0.00005 0.00004 0.00009 1.52877 A70 1.62418 -0.00004 -0.00114 -0.00046 -0.00160 1.62258 A71 2.59554 -0.00001 0.00012 0.00012 0.00023 2.59577 A72 1.91238 0.00002 0.00018 -0.00006 0.00013 1.91251 A73 0.96817 -0.00001 -0.00002 0.00003 0.00001 0.96817 A74 1.56580 0.00001 0.00010 -0.00001 0.00009 1.56589 A75 2.53873 -0.00004 -0.00107 -0.00031 -0.00139 2.53734 A76 1.58991 0.00001 0.00017 0.00024 0.00042 1.59033 A77 2.41074 0.00001 0.00014 0.00002 0.00016 2.41090 A78 1.61730 -0.00003 -0.00079 -0.00013 -0.00092 1.61638 A79 1.73632 0.00000 -0.00012 0.00017 0.00005 1.73637 A80 1.94242 0.00001 0.00014 -0.00025 -0.00011 1.94230 A81 1.81691 -0.00001 0.00012 -0.00003 0.00009 1.81700 A82 1.89905 0.00003 0.00074 0.00041 0.00115 1.90020 A83 0.88204 -0.00001 -0.00015 -0.00009 -0.00025 0.88179 A84 1.95641 0.00000 -0.00063 0.00009 -0.00055 1.95586 A85 2.15916 0.00003 0.00047 0.00030 0.00078 2.15994 A86 1.39642 -0.00001 -0.00017 -0.00020 -0.00037 1.39605 A87 1.65906 0.00001 -0.00086 0.00011 -0.00076 1.65830 A88 1.69002 0.00002 0.00087 0.00040 0.00127 1.69129 A89 2.32501 0.00001 0.00003 0.00004 0.00009 2.32510 A90 1.93857 0.00002 -0.00019 0.00016 -0.00003 1.93854 A91 2.01947 -0.00003 0.00016 -0.00021 -0.00005 2.01942 A92 0.88204 -0.00002 -0.00015 -0.00011 -0.00026 0.88178 A93 1.95663 0.00000 -0.00064 0.00007 -0.00057 1.95606 A94 2.15886 0.00003 0.00048 0.00031 0.00080 2.15966 A95 1.39629 -0.00001 -0.00017 -0.00019 -0.00036 1.39593 A96 1.65985 0.00001 -0.00089 0.00009 -0.00081 1.65904 A97 1.68918 0.00002 0.00090 0.00043 0.00133 1.69051 A98 2.32501 0.00001 0.00003 0.00006 0.00010 2.32511 A99 1.93857 0.00002 -0.00019 0.00014 -0.00005 1.93853 A100 2.01947 -0.00003 0.00016 -0.00021 -0.00005 2.01942 A101 1.91357 -0.00002 0.00007 -0.00023 -0.00013 1.91344 D1 -1.00473 -0.00001 -0.00002 -0.00014 -0.00016 -1.00488 D2 -3.14111 -0.00002 -0.00020 -0.00022 -0.00042 -3.14153 D3 1.48584 0.00000 0.00022 -0.00006 0.00016 1.48600 D4 0.90282 0.00000 0.00025 0.00007 0.00032 0.90314 D5 2.12690 -0.00001 -0.00077 -0.00057 -0.00134 2.12556 D6 -0.00949 -0.00002 -0.00095 -0.00065 -0.00160 -0.01108 D7 -1.66572 -0.00001 -0.00053 -0.00049 -0.00102 -1.66674 D8 -2.24874 -0.00001 -0.00051 -0.00036 -0.00086 -2.24960 D9 0.00011 0.00000 0.00000 -0.00003 -0.00003 0.00008 D10 -0.54277 0.00000 -0.00011 0.00005 -0.00006 -0.54283 D11 3.13089 -0.00001 -0.00080 -0.00052 -0.00132 3.12957 D12 0.54301 0.00000 0.00010 -0.00008 0.00002 0.54303 D13 0.00013 0.00000 -0.00001 0.00000 -0.00001 0.00012 D14 -2.60939 -0.00001 -0.00070 -0.00056 -0.00127 -2.61066 D15 -3.13077 0.00001 0.00081 0.00043 0.00125 -3.12952 D16 2.60954 0.00001 0.00071 0.00051 0.00122 2.61076 D17 0.00002 0.00000 0.00001 -0.00005 -0.00004 -0.00002 D18 -1.58995 0.00000 -0.00007 0.00002 -0.00005 -1.59000 D19 -2.75141 0.00000 -0.00001 -0.00009 -0.00010 -2.75151 D20 -0.00020 0.00000 0.00001 0.00000 0.00001 -0.00019 D21 1.94070 0.00001 0.00019 -0.00024 -0.00006 1.94064 D22 -1.98275 -0.00001 -0.00042 -0.00008 -0.00050 -1.98324 D23 2.13749 -0.00001 -0.00136 -0.00026 -0.00161 2.13588 D24 0.97603 -0.00001 -0.00130 -0.00037 -0.00167 0.97436 D25 -2.55594 -0.00001 -0.00128 -0.00028 -0.00156 -2.55750 D26 -0.61504 0.00000 -0.00110 -0.00052 -0.00163 -0.61667 D27 1.74470 -0.00002 -0.00171 -0.00036 -0.00206 1.74263 D28 3.08071 -0.00001 -0.00033 -0.00006 -0.00038 3.08032 D29 -1.15458 0.00001 0.00013 0.00028 0.00041 -1.15417 D30 0.96013 0.00002 0.00004 0.00018 0.00021 0.96034 D31 -1.04687 -0.00001 -0.00030 -0.00006 -0.00036 -1.04723 D32 1.00103 0.00001 0.00016 0.00028 0.00044 1.00147 D33 3.11574 0.00002 0.00007 0.00017 0.00024 3.11598 D34 1.04477 0.00001 0.00045 0.00008 0.00053 1.04530 D35 3.09267 0.00003 0.00090 0.00042 0.00132 3.09399 D36 -1.07581 0.00004 0.00081 0.00031 0.00113 -1.07468 D37 0.60273 0.00000 -0.00018 -0.00015 -0.00033 0.60240 D38 2.65064 0.00001 0.00027 0.00019 0.00046 2.65110 D39 -1.51784 0.00002 0.00018 0.00009 0.00027 -1.51758 D40 -2.32842 0.00000 -0.00006 -0.00005 -0.00012 -2.32854 D41 2.59560 0.00000 0.00070 -0.00004 0.00066 2.59627 D42 -1.13129 -0.00001 0.00072 0.00019 0.00091 -1.13038 D43 -0.30754 0.00000 0.00006 0.00008 0.00013 -0.30741 D44 -1.66670 0.00000 0.00083 0.00008 0.00091 -1.66579 D45 0.88959 -0.00001 0.00084 0.00032 0.00116 0.89075 D46 1.62667 0.00001 0.00031 0.00019 0.00050 1.62717 D47 0.26751 0.00001 0.00108 0.00020 0.00128 0.26879 D48 2.82380 0.00000 0.00110 0.00043 0.00153 2.82533 D49 -3.08083 0.00000 0.00021 0.00017 0.00038 -3.08044 D50 1.84320 0.00000 0.00098 0.00018 0.00116 1.84436 D51 -1.88370 -0.00001 0.00099 0.00041 0.00141 -1.88229 D52 1.00468 0.00001 0.00001 0.00019 0.00020 1.00488 D53 -2.12686 0.00002 0.00075 0.00064 0.00139 -2.12547 D54 3.14107 0.00001 0.00021 0.00019 0.00040 3.14147 D55 0.00952 0.00002 0.00095 0.00065 0.00159 0.01112 D56 -1.48595 0.00000 -0.00020 0.00002 -0.00017 -1.48613 D57 1.66569 0.00001 0.00054 0.00048 0.00102 1.66671 D58 -0.90246 0.00000 -0.00025 -0.00010 -0.00035 -0.90282 D59 2.24918 0.00001 0.00049 0.00036 0.00084 2.25002 D60 -0.96051 -0.00002 0.00000 -0.00021 -0.00021 -0.96073 D61 -3.08115 0.00001 0.00037 0.00004 0.00040 -3.08074 D62 1.15414 -0.00001 -0.00009 -0.00032 -0.00040 1.15374 D63 -3.11609 -0.00002 -0.00005 -0.00014 -0.00019 -3.11628 D64 1.04646 0.00001 0.00032 0.00011 0.00042 1.04689 D65 -1.00143 -0.00001 -0.00014 -0.00024 -0.00038 -1.00182 D66 1.07575 -0.00004 -0.00081 -0.00027 -0.00108 1.07467 D67 -1.04489 -0.00001 -0.00044 -0.00002 -0.00047 -1.04535 D68 -3.09278 -0.00003 -0.00089 -0.00038 -0.00127 -3.09405 D69 1.51735 -0.00002 -0.00016 -0.00004 -0.00020 1.51715 D70 -0.60328 0.00000 0.00021 0.00021 0.00041 -0.60287 D71 -2.65118 -0.00001 -0.00025 -0.00015 -0.00039 -2.65157 D72 2.32831 0.00000 0.00006 0.00008 0.00014 2.32845 D73 -2.59664 0.00000 -0.00067 0.00009 -0.00058 -2.59721 D74 1.13014 0.00001 -0.00068 -0.00015 -0.00082 1.12931 D75 0.30778 0.00000 -0.00007 -0.00010 -0.00017 0.30761 D76 1.66602 0.00000 -0.00079 -0.00009 -0.00088 1.66514 D77 -0.89039 0.00001 -0.00081 -0.00033 -0.00113 -0.89152 D78 -1.62646 -0.00001 -0.00033 -0.00018 -0.00051 -1.62697 D79 -0.26822 -0.00001 -0.00106 -0.00017 -0.00122 -0.26945 D80 -2.82464 0.00000 -0.00107 -0.00041 -0.00147 -2.82611 D81 3.08139 0.00000 -0.00024 -0.00017 -0.00041 3.08098 D82 -1.84356 0.00000 -0.00097 -0.00015 -0.00112 -1.84469 D83 1.88321 0.00001 -0.00098 -0.00039 -0.00137 1.88184 D84 1.58990 0.00000 0.00008 -0.00003 0.00004 1.58994 D85 2.75141 0.00000 0.00001 0.00009 0.00010 2.75151 D86 -1.94108 -0.00001 -0.00017 0.00026 0.00009 -1.94099 D87 -0.00020 0.00000 0.00001 0.00000 0.00001 -0.00019 D88 1.98200 0.00001 0.00046 0.00007 0.00053 1.98253 D89 -2.13745 0.00001 0.00134 0.00031 0.00165 -2.13580 D90 -0.97593 0.00001 0.00127 0.00043 0.00170 -0.97423 D91 0.61476 0.00000 0.00109 0.00060 0.00170 0.61646 D92 2.55564 0.00001 0.00127 0.00034 0.00161 2.55725 D93 -1.74534 0.00002 0.00172 0.00042 0.00213 -1.74321 D94 -0.60377 0.00000 0.00024 0.00015 0.00040 -0.60337 D95 -2.66789 -0.00001 0.00025 -0.00019 0.00007 -2.66783 D96 1.51289 -0.00002 0.00002 -0.00002 0.00000 1.51289 D97 -0.06563 0.00000 0.00017 0.00006 0.00024 -0.06539 D98 0.00028 0.00000 -0.00002 0.00001 -0.00001 0.00027 D99 2.10973 -0.00003 -0.00045 -0.00019 -0.00064 2.10910 D100 -2.10055 -0.00001 0.00015 -0.00014 0.00001 -2.10054 D101 0.53007 0.00000 -0.00022 0.00000 -0.00022 0.52984 D102 -2.10912 0.00003 0.00040 0.00020 0.00060 -2.10852 D103 0.00034 0.00000 -0.00003 0.00000 -0.00003 0.00031 D104 2.07324 0.00002 0.00057 0.00005 0.00062 2.07386 D105 -1.57933 0.00003 0.00020 0.00018 0.00038 -1.57895 D106 2.10117 0.00001 -0.00020 0.00014 -0.00006 2.10111 D107 -2.07256 -0.00002 -0.00062 -0.00007 -0.00069 -2.07325 D108 0.00034 0.00000 -0.00002 -0.00002 -0.00004 0.00030 D109 2.63096 0.00001 -0.00040 0.00012 -0.00028 2.63069 D110 -0.52961 0.00000 0.00019 0.00000 0.00020 -0.52942 D111 1.57984 -0.00003 -0.00023 -0.00020 -0.00043 1.57941 D112 -2.63044 -0.00001 0.00037 -0.00015 0.00022 -2.63022 D113 0.00018 0.00000 -0.00001 -0.00001 -0.00002 0.00016 D114 -2.83102 0.00000 -0.00017 -0.00008 -0.00024 -2.83126 D115 -1.64836 0.00000 -0.00003 -0.00012 -0.00015 -1.64851 D116 1.92728 -0.00001 -0.00017 -0.00012 -0.00029 1.92699 D117 -2.09946 -0.00003 -0.00096 -0.00104 -0.00200 -2.10145 D118 0.11042 0.00000 -0.00029 -0.00009 -0.00038 0.11004 D119 -0.70069 0.00002 0.00048 0.00022 0.00071 -0.69998 D120 0.48197 0.00001 0.00062 0.00018 0.00080 0.48276 D121 -2.22557 0.00000 0.00047 0.00018 0.00065 -2.22492 D122 0.03087 -0.00002 -0.00032 -0.00074 -0.00105 0.02982 D123 2.24075 0.00001 0.00035 0.00021 0.00056 2.24131 D124 1.52460 0.00002 0.00002 0.00006 0.00008 1.52468 D125 2.70725 0.00001 0.00015 0.00002 0.00017 2.70743 D126 -0.00029 0.00000 0.00001 0.00002 0.00003 -0.00026 D127 2.25616 -0.00002 -0.00078 -0.00090 -0.00168 2.25448 D128 -1.81715 0.00001 -0.00011 0.00005 -0.00006 -1.81721 D129 0.43215 0.00001 -0.00006 -0.00008 -0.00015 0.43200 D130 0.11016 0.00000 -0.00029 -0.00009 -0.00038 0.10978 D131 2.43186 0.00000 -0.00009 -0.00003 -0.00013 2.43172 D132 -1.81468 -0.00002 0.00005 -0.00016 -0.00012 -1.81480 D133 0.60429 0.00000 -0.00026 -0.00022 -0.00048 0.60381 D134 -1.51238 0.00002 -0.00003 -0.00003 -0.00006 -1.51244 D135 2.66839 0.00001 -0.00027 0.00015 -0.00012 2.66827 D136 0.06599 0.00000 -0.00019 -0.00007 -0.00027 0.06572 D137 -1.52486 -0.00002 -0.00001 -0.00005 -0.00005 -1.52491 D138 -2.70750 -0.00001 -0.00014 -0.00001 -0.00015 -2.70765 D139 -2.25713 0.00002 0.00081 0.00096 0.00177 -2.25536 D140 -0.00029 0.00000 0.00001 0.00002 0.00003 -0.00026 D141 1.81658 -0.00001 0.00014 -0.00004 0.00010 1.81668 D142 2.83071 0.00000 0.00018 0.00010 0.00028 2.83099 D143 1.64807 0.00000 0.00005 0.00013 0.00018 1.64826 D144 2.09845 0.00003 0.00100 0.00110 0.00209 2.10054 D145 -1.92790 0.00001 0.00020 0.00016 0.00036 -1.92754 D146 -0.11103 0.00000 0.00033 0.00010 0.00043 -0.11060 D147 0.70003 -0.00002 -0.00044 -0.00017 -0.00062 0.69941 D148 -0.48261 -0.00001 -0.00058 -0.00013 -0.00071 -0.48332 D149 -0.03223 0.00002 0.00038 0.00083 0.00120 -0.03103 D150 2.22461 0.00000 -0.00043 -0.00011 -0.00053 2.22407 D151 -2.24172 -0.00001 -0.00030 -0.00017 -0.00046 -2.24218 D152 -0.43248 -0.00001 0.00008 0.00012 0.00020 -0.43228 D153 -0.11076 0.00000 0.00032 0.00010 0.00043 -0.11034 D154 -2.43258 -0.00001 0.00012 0.00007 0.00020 -2.43238 D155 1.81396 0.00002 -0.00001 0.00020 0.00019 1.81415 D156 -0.51148 0.00000 -0.00022 0.00009 -0.00013 -0.51160 D157 0.00032 0.00000 -0.00001 -0.00001 -0.00002 0.00029 D158 0.52797 -0.00001 -0.00022 -0.00003 -0.00025 0.52772 D159 -0.01778 0.00000 -0.00012 -0.00005 -0.00017 -0.01795 D160 -2.12318 0.00003 0.00098 0.00056 0.00155 -2.12163 D161 2.11722 0.00000 -0.00002 0.00022 0.00020 2.11742 D162 0.00011 0.00000 -0.00001 0.00000 -0.00001 0.00011 D163 0.51190 0.00000 0.00020 -0.00010 0.00010 0.51200 D164 1.03956 -0.00001 -0.00001 -0.00011 -0.00013 1.03943 D165 0.49381 0.00000 0.00009 -0.00014 -0.00005 0.49376 D166 -1.61159 0.00003 0.00120 0.00047 0.00167 -1.60992 D167 2.62881 0.00000 0.00019 0.00013 0.00032 2.62913 D168 -1.03927 0.00001 0.00000 0.00010 0.00010 -1.03917 D169 -0.52748 0.00001 0.00020 0.00001 0.00021 -0.52727 D170 0.00017 0.00000 -0.00001 -0.00001 -0.00002 0.00016 D171 -0.54557 0.00001 0.00009 -0.00003 0.00006 -0.54551 D172 -2.65097 0.00004 0.00120 0.00058 0.00178 -2.64919 D173 1.58942 0.00001 0.00019 0.00024 0.00043 1.58986 D174 -0.49307 0.00000 -0.00012 0.00011 0.00000 -0.49308 D175 0.01872 0.00000 0.00009 0.00002 0.00010 0.01882 D176 0.54637 -0.00001 -0.00013 0.00000 -0.00013 0.54625 D177 0.00063 0.00000 -0.00002 -0.00002 -0.00005 0.00058 D178 -2.10478 0.00003 0.00108 0.00059 0.00167 -2.10310 D179 2.13562 0.00000 0.00007 0.00025 0.00033 2.13595 D180 1.61205 -0.00003 -0.00122 -0.00048 -0.00169 1.61035 D181 2.12384 -0.00003 -0.00101 -0.00058 -0.00159 2.12225 D182 2.65149 -0.00004 -0.00122 -0.00059 -0.00182 2.64968 D183 2.10575 -0.00003 -0.00112 -0.00061 -0.00174 2.10401 D184 0.00035 0.00000 -0.00001 0.00000 -0.00002 0.00033 D185 -2.04244 -0.00003 -0.00102 -0.00034 -0.00136 -2.04381 D186 -2.62841 0.00000 -0.00020 -0.00016 -0.00036 -2.62877 D187 -2.11662 0.00000 0.00000 -0.00025 -0.00025 -2.11687 D188 -1.58896 -0.00001 -0.00021 -0.00027 -0.00048 -1.58944 D189 -2.13471 0.00000 -0.00011 -0.00029 -0.00040 -2.13511 D190 2.04308 0.00003 0.00100 0.00032 0.00132 2.04439 D191 0.00029 0.00000 -0.00001 -0.00002 -0.00003 0.00026 D192 -0.28665 -0.00001 -0.00047 -0.00012 -0.00059 -0.28723 D193 1.24144 -0.00001 -0.00185 -0.00017 -0.00201 1.23943 D194 -1.91903 -0.00003 -0.00138 -0.00045 -0.00183 -1.92086 D195 0.04918 0.00000 -0.00015 -0.00005 -0.00020 0.04899 D196 1.57727 0.00000 -0.00152 -0.00010 -0.00162 1.57565 D197 -1.58320 -0.00002 -0.00105 -0.00038 -0.00144 -1.58464 D198 -0.91315 0.00000 -0.00017 -0.00012 -0.00029 -0.91344 D199 0.61493 0.00001 -0.00154 -0.00017 -0.00171 0.61322 D200 -2.54553 -0.00001 -0.00107 -0.00045 -0.00153 -2.54707 D201 -2.59072 0.00003 0.00057 -0.00014 0.00043 -2.59029 D202 -1.06263 0.00003 -0.00080 -0.00019 -0.00099 -1.06362 D203 2.06008 0.00001 -0.00033 -0.00047 -0.00081 2.05927 D204 1.61982 0.00001 -0.00001 0.00001 -0.00001 1.61981 D205 -3.13528 0.00001 -0.00138 -0.00004 -0.00142 -3.13671 D206 -0.01257 -0.00001 -0.00092 -0.00032 -0.00125 -0.01381 D207 0.28751 0.00001 0.00043 0.00011 0.00054 0.28805 D208 -1.24155 0.00001 0.00185 0.00018 0.00203 -1.23952 D209 1.91894 0.00003 0.00137 0.00048 0.00185 1.92079 D210 -0.04892 0.00000 0.00013 0.00004 0.00018 -0.04874 D211 -1.57797 0.00000 0.00155 0.00012 0.00167 -1.57631 D212 1.58251 0.00002 0.00108 0.00042 0.00150 1.58401 D213 0.91345 0.00000 0.00015 0.00010 0.00026 0.91371 D214 -0.61560 0.00000 0.00157 0.00018 0.00175 -0.61386 D215 2.54488 0.00002 0.00110 0.00047 0.00158 2.54646 D216 -1.61936 -0.00001 -0.00001 -0.00001 -0.00002 -1.61938 D217 3.13477 -0.00001 0.00140 0.00006 0.00147 3.13624 D218 0.01207 0.00001 0.00093 0.00036 0.00130 0.01336 D219 2.59114 -0.00003 -0.00059 0.00011 -0.00048 2.59066 D220 1.06208 -0.00003 0.00083 0.00018 0.00101 1.06309 D221 -2.06062 -0.00001 0.00035 0.00048 0.00084 -2.05978 D222 -0.59852 0.00000 0.00172 0.00068 0.00239 -0.59612 D223 -1.40839 0.00002 0.00143 0.00062 0.00205 -1.40633 D224 0.02084 0.00002 0.00156 0.00057 0.00213 0.02296 D225 -3.13602 0.00000 0.00193 0.00034 0.00227 -3.13375 D226 0.59880 0.00000 -0.00173 -0.00068 -0.00240 0.59640 D227 1.40814 -0.00002 -0.00142 -0.00062 -0.00204 1.40610 D228 -0.02063 -0.00002 -0.00156 -0.00058 -0.00215 -0.02278 D229 3.13624 0.00000 -0.00194 -0.00034 -0.00229 3.13395 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.003316 0.001800 NO RMS Displacement 0.000393 0.001200 YES Predicted change in Energy=-1.111043D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.274714 0.673051 -0.673504 2 6 0 -1.062191 1.289657 -0.030946 3 6 0 -1.063055 -1.289186 -0.032419 4 6 0 -2.275137 -0.671027 -0.674321 5 6 0 -0.984579 0.762040 1.408621 6 1 0 -0.054762 1.152330 1.897507 7 1 0 -1.859892 1.151035 1.987547 8 6 0 -0.985318 -0.763305 1.407776 9 1 0 -0.056045 -1.155076 1.896507 10 1 0 -1.861190 -1.152083 1.986010 11 1 0 -1.090853 -2.406842 -0.047496 12 1 0 -1.089223 2.407354 -0.044695 13 6 0 0.157516 -0.774388 -0.810021 14 1 0 0.140431 -1.180830 -1.854497 15 6 0 0.157929 0.774910 -0.809371 16 1 0 0.140719 1.182263 -1.853492 17 6 0 1.472543 -1.143268 -0.163482 18 6 0 1.473311 1.142577 -0.162866 19 8 0 2.006777 -2.209263 0.094074 20 8 0 2.008355 2.208075 0.095063 21 8 0 2.203691 -0.000683 0.176295 22 1 0 -3.060444 -1.315106 -1.078582 23 1 0 -3.059604 1.318117 -1.076996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504425 0.000000 3 C 2.393633 2.578843 0.000000 4 C 1.344078 2.393627 1.504427 0.000000 5 C 2.451043 1.535173 2.508043 2.838639 0.000000 6 H 3.430451 2.180070 3.271432 3.856034 1.120668 7 H 2.735277 2.174824 3.266480 3.252366 1.119217 8 C 2.838554 2.508084 1.535173 2.450975 1.525346 9 H 3.856098 3.271715 2.180094 3.430427 2.185301 10 H 3.251942 3.266282 2.174827 2.734982 2.183046 11 H 3.358445 3.696647 1.118104 2.192827 3.489038 12 H 2.192852 1.118109 3.696653 3.358460 2.197757 13 C 2.833630 2.520898 1.536058 2.438626 2.930421 14 H 3.265661 3.297718 2.186341 2.736363 3.960849 15 C 2.438563 1.536100 2.520902 2.833511 2.494991 16 H 2.736053 2.186367 3.297489 3.265193 3.476243 17 C 4.195363 3.515902 2.543173 3.811702 3.484129 18 C 3.811679 2.543189 3.516197 4.195427 2.942041 19 O 5.218052 4.655817 3.207244 4.614259 4.416433 20 O 4.614290 3.207433 4.656248 5.218188 3.574088 21 O 4.607840 3.517657 3.517873 4.607907 3.502205 22 H 2.175827 3.446062 2.254926 1.093147 3.848367 23 H 1.093147 2.254926 3.446067 2.175829 3.285308 6 7 8 9 10 6 H 0.000000 7 H 1.807375 0.000000 8 C 2.185276 2.183052 0.000000 9 H 2.307406 2.929215 1.120665 0.000000 10 H 2.929391 2.303119 1.119220 1.807365 0.000000 11 H 4.186195 4.170289 2.197764 2.533159 2.510574 12 H 2.533248 2.510434 3.489061 4.186481 4.170046 13 C 3.329867 3.950137 2.494959 2.741501 3.469238 14 H 4.422587 4.919369 3.476214 3.756234 4.330912 15 C 2.741328 3.469269 2.930677 3.330526 3.950228 16 H 3.756209 4.330936 3.960943 4.423162 4.919206 17 C 3.442398 4.582126 2.941820 2.565205 3.966632 18 C 2.565198 3.966686 3.484848 3.443713 4.582797 19 O 4.336199 5.461499 3.573407 2.935185 4.433759 20 O 2.935959 4.434204 4.417510 4.337941 5.462574 21 O 3.064738 4.595628 3.502559 3.065642 4.596090 22 H 4.896884 4.113919 3.285211 4.231215 3.294922 23 H 4.231340 3.295247 3.848257 4.896914 4.113404 11 12 13 14 15 11 H 0.000000 12 H 4.814197 0.000000 13 C 2.191980 3.501937 0.000000 14 H 2.506875 4.202677 1.120900 0.000000 15 C 3.501922 2.192029 1.549298 2.217546 0.000000 16 H 4.202388 2.507060 2.217566 2.363093 1.120902 17 C 2.860258 4.379917 1.511086 2.153013 2.413460 18 C 4.380254 2.860106 2.413479 3.168028 1.511085 19 O 3.107152 5.560362 2.509187 2.887533 3.624878 20 O 5.560834 3.107126 3.624896 4.332967 2.509191 21 O 4.085794 4.085432 2.399640 3.126324 2.399630 22 H 2.476755 4.337204 3.274105 3.296312 3.846890 23 H 4.337185 2.476789 3.847040 4.133941 3.274022 16 17 18 19 20 16 H 0.000000 17 C 3.168278 0.000000 18 C 2.153043 2.285845 0.000000 19 O 4.333317 1.219872 3.403738 0.000000 20 O 2.887425 3.403739 1.219871 4.417338 0.000000 21 O 3.126540 1.398401 1.398402 2.218865 2.218866 22 H 4.133374 4.627625 5.237717 5.277439 6.283547 23 H 3.295978 5.237679 4.627502 6.283473 5.277306 21 22 23 21 O 0.000000 22 H 5.568980 0.000000 23 H 5.568864 2.633223 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 2.343097 -0.672683 -0.659182 2 6 0 1.122420 -1.289584 -0.032543 3 6 0 1.122969 1.289259 -0.033442 4 6 0 2.343356 0.671396 -0.659700 5 6 0 1.026069 -0.762293 1.406011 6 1 0 0.090038 -1.152808 1.882708 7 1 0 1.893848 -1.151305 1.996160 8 6 0 1.026621 0.763052 1.405509 9 1 0 0.091035 1.154598 1.882227 10 1 0 1.894867 1.151814 1.995142 11 1 0 1.150816 2.406923 -0.047913 12 1 0 1.149772 -2.407274 -0.046184 13 6 0 -0.087344 0.774478 -0.826927 14 1 0 -0.056763 1.181152 -1.871004 15 6 0 -0.087566 -0.774820 -0.826620 16 1 0 -0.056758 -1.181941 -1.870519 17 6 0 -1.410697 1.143049 -0.197423 18 6 0 -1.411177 -1.142796 -0.197316 19 8 0 -1.948365 2.208920 0.053413 20 8 0 -1.949384 -2.208418 0.053418 21 8 0 -2.146043 0.000297 0.132591 22 1 0 3.133759 1.315662 -1.053598 23 1 0 3.133239 -1.317561 -1.052598 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2961965 0.9035093 0.6745956 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.3957666823 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.159908828151 A.U. after 10 cycles Convg = 0.8029D-08 -V/T = 0.9966 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 0.000052723 0.000010916 -0.000006875 2 6 0.000001488 -0.000044296 -0.000004115 3 6 -0.000014896 0.000036521 0.000009726 4 6 0.000051528 -0.000009252 -0.000008283 5 6 -0.000091015 0.000036324 -0.000011646 6 1 0.000006885 0.000001264 -0.000049417 7 1 0.000011687 -0.000013774 0.000011786 8 6 -0.000092045 -0.000033175 -0.000010043 9 1 0.000008672 0.000000918 -0.000050964 10 1 0.000012416 0.000012905 0.000010956 11 1 0.000003146 -0.000022116 -0.000020057 12 1 0.000002912 0.000017066 -0.000022521 13 6 0.000157610 0.000016937 0.000086781 14 1 -0.000083360 -0.000019680 -0.000015460 15 6 0.000146553 -0.000003168 0.000098770 16 1 -0.000081822 0.000018631 -0.000011262 17 6 -0.000076177 -0.000027707 0.000007717 18 6 -0.000079847 0.000022475 0.000007297 19 8 0.000040011 -0.000035187 -0.000022119 20 8 0.000037037 0.000034830 -0.000020132 21 8 0.000036075 -0.000000492 -0.000011311 22 1 -0.000024389 0.000048370 0.000015364 23 1 -0.000025193 -0.000048307 0.000015809 ------------------------------------------------------------------- Cartesian Forces: Max 0.000157610 RMS 0.000045512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000045076 RMS 0.000010251 Search for a local minimum. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 DE= -1.68D-06 DEPred=-1.11D-06 R= 1.52D+00 SS= 1.41D+00 RLast= 1.60D-02 DXNew= 5.0454D+00 4.8120D-02 Trust test= 1.52D+00 RLast= 1.60D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00300 0.00655 0.00878 0.01019 0.01162 Eigenvalues --- 0.01578 0.01710 0.01942 0.02066 0.02239 Eigenvalues --- 0.02380 0.02419 0.02576 0.02717 0.03394 Eigenvalues --- 0.03429 0.03751 0.04134 0.04152 0.04427 Eigenvalues --- 0.04534 0.04700 0.04963 0.05177 0.05314 Eigenvalues --- 0.05871 0.06041 0.06163 0.06562 0.06620 Eigenvalues --- 0.07687 0.07812 0.08433 0.08499 0.09679 Eigenvalues --- 0.09704 0.10918 0.13791 0.13911 0.15800 Eigenvalues --- 0.16772 0.18532 0.18624 0.20359 0.21365 Eigenvalues --- 0.21386 0.22243 0.23563 0.23667 0.25298 Eigenvalues --- 0.28105 0.28274 0.28465 0.31572 0.31800 Eigenvalues --- 0.33538 0.37230 0.37367 0.42335 0.52093 Eigenvalues --- 0.63930 0.95423 1.00039 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.14541532D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.29932 -0.23380 -0.17191 0.21099 -0.10460 Iteration 1 RMS(Cart)= 0.00013615 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84295 -0.00002 0.00017 -0.00018 -0.00001 2.84294 R2 2.53994 -0.00005 -0.00005 -0.00001 -0.00006 2.53988 R3 4.60822 -0.00001 0.00023 -0.00012 0.00011 4.60833 R4 2.06575 -0.00002 0.00002 -0.00005 -0.00003 2.06572 R5 2.90106 -0.00002 0.00000 -0.00007 -0.00008 2.90098 R6 2.11292 0.00001 -0.00002 0.00003 0.00001 2.11293 R7 2.90281 0.00000 0.00004 -0.00006 -0.00003 2.90278 R8 4.13164 0.00000 -0.00050 -0.00035 -0.00085 4.13078 R9 4.80593 -0.00001 -0.00008 0.00009 0.00002 4.80595 R10 2.84295 -0.00002 0.00017 -0.00017 -0.00001 2.84295 R11 2.90106 -0.00002 0.00000 -0.00008 -0.00008 2.90098 R12 2.11291 0.00001 -0.00002 0.00005 0.00002 2.11293 R13 2.90273 0.00000 0.00003 0.00005 0.00008 2.90281 R14 4.13159 0.00000 -0.00051 -0.00025 -0.00076 4.13083 R15 4.80590 0.00000 -0.00008 0.00017 0.00009 4.80599 R16 4.60834 0.00000 0.00022 -0.00009 0.00014 4.60847 R17 2.06575 -0.00002 0.00002 -0.00005 -0.00003 2.06572 R18 2.11776 -0.00001 0.00001 -0.00002 -0.00001 2.11774 R19 2.11501 -0.00001 0.00001 -0.00009 -0.00007 2.11494 R20 2.88249 0.00002 0.00016 0.00003 0.00019 2.88267 R21 4.71485 -0.00001 0.00019 -0.00019 0.00000 4.71485 R22 4.84752 0.00000 -0.00031 0.00011 -0.00020 4.84732 R23 2.11775 -0.00001 0.00001 -0.00002 -0.00001 2.11774 R24 2.11502 -0.00001 0.00001 -0.00009 -0.00008 2.11494 R25 4.71479 -0.00001 0.00018 -0.00015 0.00003 4.71482 R26 4.84753 0.00000 -0.00032 0.00012 -0.00019 4.84734 R27 4.14224 0.00001 -0.00020 0.00014 -0.00006 4.14218 R28 4.14233 0.00000 -0.00019 0.00001 -0.00018 4.14216 R29 2.11819 0.00002 -0.00004 0.00009 0.00006 2.11825 R30 2.92775 0.00002 -0.00006 0.00000 -0.00006 2.92769 R31 2.85554 -0.00003 -0.00007 -0.00009 -0.00016 2.85538 R32 2.11820 0.00002 -0.00004 0.00008 0.00004 2.11824 R33 2.85554 -0.00003 -0.00007 -0.00010 -0.00016 2.85537 R34 2.30522 0.00004 -0.00001 0.00007 0.00006 2.30528 R35 2.64260 0.00004 -0.00002 0.00013 0.00011 2.64270 R36 2.30522 0.00004 -0.00001 0.00007 0.00005 2.30528 R37 2.64260 0.00004 -0.00002 0.00014 0.00011 2.64271 A1 1.99366 0.00001 -0.00001 0.00005 0.00004 1.99371 A2 2.08804 0.00002 -0.00013 0.00018 0.00006 2.08810 A3 1.61286 0.00001 0.00000 0.00001 0.00001 1.61287 A4 2.20142 -0.00003 0.00013 -0.00024 -0.00011 2.20131 A5 2.30642 0.00002 0.00024 0.00024 0.00048 2.30690 A6 1.87590 -0.00001 -0.00011 -0.00009 -0.00020 1.87570 A7 1.96598 0.00001 0.00004 0.00001 0.00005 1.96602 A8 1.63811 0.00000 -0.00013 -0.00005 -0.00018 1.63793 A9 2.43054 0.00000 0.00004 -0.00002 0.00002 2.43056 A10 1.93511 0.00000 0.00010 0.00004 0.00014 1.93525 A11 2.39939 0.00001 0.00023 0.00008 0.00031 2.39970 A12 1.54916 0.00001 0.00009 0.00009 0.00018 1.54934 A13 1.62297 -0.00001 -0.00013 0.00001 -0.00013 1.62285 A14 1.65216 -0.00001 -0.00010 0.00000 -0.00011 1.65206 A15 0.93402 0.00000 0.00019 0.00003 0.00022 0.93424 A16 1.87583 -0.00001 -0.00011 -0.00007 -0.00019 1.87564 A17 1.96594 0.00001 0.00004 0.00003 0.00007 1.96601 A18 1.63839 0.00000 -0.00013 -0.00008 -0.00021 1.63818 A19 2.43060 0.00000 0.00004 -0.00006 -0.00002 2.43058 A20 1.93513 0.00000 0.00009 0.00006 0.00016 1.93529 A21 2.39939 0.00001 0.00023 0.00004 0.00027 2.39966 A22 1.54900 0.00001 0.00009 0.00008 0.00017 1.54917 A23 1.62281 -0.00001 -0.00013 0.00002 -0.00011 1.62270 A24 1.65233 -0.00001 -0.00011 0.00000 -0.00011 1.65222 A25 0.93402 0.00000 0.00019 0.00001 0.00020 0.93422 A26 1.99367 0.00001 -0.00001 0.00006 0.00005 1.99372 A27 1.61291 0.00001 0.00000 -0.00001 -0.00001 1.61290 A28 2.20142 -0.00003 0.00013 -0.00024 -0.00011 2.20131 A29 2.08804 0.00002 -0.00013 0.00018 0.00005 2.08809 A30 2.30646 0.00002 0.00024 0.00024 0.00048 2.30694 A31 1.90851 -0.00001 -0.00020 -0.00013 -0.00033 1.90818 A32 1.90293 0.00001 0.00017 0.00005 0.00022 1.90314 A33 1.92106 0.00000 -0.00002 0.00002 0.00000 1.92106 A34 1.87779 0.00001 0.00024 -0.00002 0.00022 1.87801 A35 1.92720 0.00001 -0.00009 0.00005 -0.00004 1.92717 A36 1.57688 -0.00002 -0.00024 -0.00012 -0.00036 1.57652 A37 1.92567 -0.00001 -0.00009 0.00002 -0.00008 1.92559 A38 2.52555 0.00001 0.00013 0.00007 0.00020 2.52575 A39 1.57568 0.00000 -0.00003 0.00000 -0.00002 1.57566 A40 1.71381 0.00001 0.00024 0.00010 0.00034 1.71415 A41 1.92101 0.00000 -0.00002 0.00003 0.00001 1.92102 A42 1.90854 -0.00001 -0.00021 -0.00012 -0.00033 1.90822 A43 1.90293 0.00001 0.00017 0.00003 0.00020 1.90313 A44 1.92724 0.00001 -0.00009 0.00005 -0.00004 1.92720 A45 1.92566 -0.00001 -0.00009 0.00003 -0.00007 1.92559 A46 1.57551 0.00000 -0.00002 -0.00001 -0.00003 1.57548 A47 1.87777 0.00001 0.00025 -0.00002 0.00023 1.87800 A48 1.57708 -0.00002 -0.00025 -0.00013 -0.00038 1.57670 A49 2.52554 0.00001 0.00013 0.00008 0.00021 2.52575 A50 1.71358 0.00001 0.00025 0.00011 0.00036 1.71394 A51 1.91255 -0.00001 0.00002 0.00002 0.00004 1.91259 A52 1.03957 -0.00001 -0.00006 -0.00005 -0.00012 1.03946 A53 0.98133 0.00000 0.00003 -0.00002 0.00001 0.98135 A54 1.62284 -0.00001 -0.00043 -0.00024 -0.00067 1.62217 A55 1.52864 -0.00001 0.00001 0.00000 0.00000 1.52864 A56 2.59569 0.00000 -0.00004 0.00011 0.00007 2.59576 A57 0.96819 0.00000 0.00002 0.00002 0.00004 0.96824 A58 2.53735 -0.00002 -0.00040 -0.00023 -0.00063 2.53672 A59 1.56610 0.00000 0.00002 0.00000 0.00002 1.56612 A60 1.59017 0.00002 0.00002 0.00020 0.00022 1.59039 A61 1.61624 -0.00001 -0.00028 -0.00018 -0.00046 1.61578 A62 2.41095 0.00000 0.00007 0.00001 0.00007 2.41102 A63 1.73653 0.00000 -0.00003 0.00005 0.00002 1.73655 A64 1.94228 0.00000 -0.00004 -0.00001 -0.00005 1.94223 A65 1.90016 0.00000 0.00045 0.00005 0.00050 1.90065 A66 1.81698 0.00001 -0.00001 0.00009 0.00008 1.81706 A67 1.03961 -0.00001 -0.00007 -0.00005 -0.00011 1.03950 A68 0.98135 0.00000 0.00003 -0.00001 0.00002 0.98137 A69 1.52877 -0.00001 0.00000 0.00000 0.00000 1.52877 A70 1.62258 -0.00001 -0.00043 -0.00023 -0.00066 1.62192 A71 2.59577 0.00000 -0.00004 0.00012 0.00008 2.59585 A72 1.91251 -0.00001 0.00002 0.00002 0.00004 1.91255 A73 0.96817 0.00000 0.00002 0.00003 0.00005 0.96822 A74 1.56589 0.00000 0.00002 0.00001 0.00003 1.56592 A75 2.53734 -0.00002 -0.00040 -0.00022 -0.00063 2.53671 A76 1.59033 0.00002 0.00001 0.00020 0.00021 1.59054 A77 2.41090 0.00000 0.00006 0.00002 0.00009 2.41099 A78 1.61638 -0.00001 -0.00028 -0.00018 -0.00046 1.61592 A79 1.73637 0.00000 -0.00003 0.00007 0.00004 1.73640 A80 1.94230 0.00000 -0.00004 -0.00002 -0.00006 1.94225 A81 1.81700 0.00001 0.00000 0.00007 0.00007 1.81707 A82 1.90020 0.00000 0.00045 0.00005 0.00050 1.90070 A83 0.88179 -0.00001 -0.00003 -0.00009 -0.00011 0.88168 A84 1.95586 0.00001 0.00001 0.00005 0.00006 1.95592 A85 2.15994 -0.00001 0.00006 0.00002 0.00008 2.16002 A86 1.39605 -0.00001 -0.00001 -0.00017 -0.00018 1.39587 A87 1.65830 0.00001 0.00010 0.00016 0.00026 1.65856 A88 1.69129 0.00000 0.00005 0.00017 0.00022 1.69151 A89 2.32510 0.00001 -0.00002 0.00005 0.00003 2.32513 A90 1.93854 -0.00001 0.00003 -0.00014 -0.00011 1.93843 A91 2.01942 0.00000 -0.00002 0.00009 0.00007 2.01949 A92 0.88178 -0.00001 -0.00003 -0.00008 -0.00011 0.88168 A93 1.95606 0.00001 0.00001 0.00005 0.00006 1.95611 A94 2.15966 -0.00001 0.00007 0.00002 0.00009 2.15975 A95 1.39593 -0.00001 0.00000 -0.00017 -0.00018 1.39575 A96 1.65904 0.00001 0.00009 0.00013 0.00021 1.65925 A97 1.69051 0.00000 0.00006 0.00020 0.00027 1.69078 A98 2.32511 0.00001 -0.00002 0.00004 0.00002 2.32513 A99 1.93853 -0.00001 0.00003 -0.00013 -0.00010 1.93843 A100 2.01942 0.00000 -0.00002 0.00009 0.00007 2.01949 A101 1.91344 0.00000 -0.00006 0.00011 0.00005 1.91350 D1 -1.00488 -0.00001 -0.00011 0.00000 -0.00011 -1.00500 D2 -3.14153 0.00000 -0.00018 0.00000 -0.00018 3.14148 D3 1.48600 0.00001 0.00002 0.00001 0.00003 1.48604 D4 0.90314 0.00000 -0.00009 0.00002 -0.00007 0.90308 D5 2.12556 -0.00002 -0.00063 -0.00010 -0.00073 2.12483 D6 -0.01108 -0.00001 -0.00070 -0.00010 -0.00080 -0.01188 D7 -1.66674 -0.00001 -0.00050 -0.00008 -0.00059 -1.66732 D8 -2.24960 -0.00001 -0.00061 -0.00008 -0.00068 -2.25029 D9 0.00008 0.00000 0.00000 0.00001 0.00001 0.00009 D10 -0.54283 0.00000 0.00004 0.00002 0.00007 -0.54276 D11 3.12957 -0.00001 -0.00056 -0.00007 -0.00064 3.12894 D12 0.54303 0.00000 -0.00005 -0.00002 -0.00007 0.54296 D13 0.00012 0.00000 0.00000 -0.00001 -0.00001 0.00011 D14 -2.61066 -0.00001 -0.00061 -0.00010 -0.00071 -2.61137 D15 -3.12952 0.00001 0.00056 0.00011 0.00067 -3.12884 D16 2.61076 0.00001 0.00060 0.00013 0.00073 2.61149 D17 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D18 -1.59000 0.00000 -0.00003 0.00000 -0.00003 -1.59003 D19 -2.75151 -0.00001 -0.00007 -0.00007 -0.00014 -2.75165 D20 -0.00019 0.00000 0.00000 0.00001 0.00001 -0.00018 D21 1.94064 0.00000 -0.00002 0.00000 -0.00003 1.94062 D22 -1.98324 -0.00001 0.00004 -0.00021 -0.00017 -1.98342 D23 2.13588 0.00001 -0.00063 0.00010 -0.00053 2.13535 D24 0.97436 0.00000 -0.00067 0.00004 -0.00064 0.97373 D25 -2.55750 0.00001 -0.00060 0.00012 -0.00048 -2.55798 D26 -0.61667 0.00001 -0.00062 0.00010 -0.00052 -0.61719 D27 1.74263 0.00000 -0.00056 -0.00010 -0.00067 1.74196 D28 3.08032 0.00000 -0.00015 -0.00001 -0.00016 3.08016 D29 -1.15417 0.00000 0.00012 -0.00008 0.00005 -1.15412 D30 0.96034 0.00000 0.00010 -0.00001 0.00009 0.96043 D31 -1.04723 0.00000 -0.00012 -0.00003 -0.00015 -1.04738 D32 1.00147 0.00000 0.00015 -0.00010 0.00006 1.00153 D33 3.11598 0.00000 0.00013 -0.00003 0.00010 3.11608 D34 1.04530 0.00000 0.00002 0.00012 0.00015 1.04544 D35 3.09399 0.00000 0.00030 0.00006 0.00036 3.09435 D36 -1.07468 0.00000 0.00028 0.00012 0.00040 -1.07428 D37 0.60240 0.00000 -0.00020 0.00000 -0.00019 0.60221 D38 2.65110 0.00000 0.00008 -0.00007 0.00001 2.65112 D39 -1.51758 0.00000 0.00006 0.00000 0.00006 -1.51752 D40 -2.32854 0.00000 0.00009 0.00001 0.00010 -2.32844 D41 2.59627 0.00000 -0.00001 -0.00007 -0.00008 2.59618 D42 -1.13038 0.00001 0.00009 0.00024 0.00033 -1.13006 D43 -0.30741 0.00000 0.00004 -0.00002 0.00001 -0.30739 D44 -1.66579 0.00000 -0.00006 -0.00011 -0.00017 -1.66596 D45 0.89075 0.00000 0.00004 0.00020 0.00024 0.89099 D46 1.62717 0.00000 0.00014 0.00002 0.00016 1.62734 D47 0.26879 0.00000 0.00004 -0.00006 -0.00002 0.26877 D48 2.82533 0.00000 0.00014 0.00025 0.00039 2.82572 D49 -3.08044 -0.00001 0.00007 0.00003 0.00010 -3.08034 D50 1.84436 -0.00001 -0.00003 -0.00005 -0.00008 1.84428 D51 -1.88229 0.00000 0.00007 0.00026 0.00033 -1.88196 D52 1.00488 0.00000 0.00012 -0.00003 0.00009 1.00497 D53 -2.12547 0.00001 0.00064 0.00005 0.00069 -2.12478 D54 3.14147 0.00000 0.00018 0.00002 0.00020 -3.14152 D55 0.01112 0.00001 0.00070 0.00010 0.00080 0.01192 D56 -1.48613 0.00000 -0.00002 0.00001 -0.00001 -1.48613 D57 1.66671 0.00001 0.00050 0.00009 0.00060 1.66730 D58 -0.90282 0.00000 0.00008 -0.00002 0.00006 -0.90276 D59 2.25002 0.00001 0.00060 0.00006 0.00066 2.25068 D60 -0.96073 0.00000 -0.00010 0.00006 -0.00004 -0.96076 D61 -3.08074 0.00001 0.00016 0.00006 0.00021 -3.08053 D62 1.15374 0.00000 -0.00012 0.00013 0.00001 1.15375 D63 -3.11628 0.00000 -0.00013 0.00003 -0.00010 -3.11638 D64 1.04689 0.00000 0.00013 0.00003 0.00016 1.04704 D65 -1.00182 0.00000 -0.00015 0.00010 -0.00005 -1.00186 D66 1.07467 0.00000 -0.00027 -0.00014 -0.00041 1.07425 D67 -1.04535 0.00000 -0.00002 -0.00014 -0.00016 -1.04551 D68 -3.09405 0.00000 -0.00029 -0.00007 -0.00036 -3.09442 D69 1.51715 0.00000 -0.00005 0.00000 -0.00005 1.51710 D70 -0.60287 0.00000 0.00021 0.00000 0.00021 -0.60266 D71 -2.65157 0.00000 -0.00007 0.00007 0.00000 -2.65156 D72 2.32845 0.00000 -0.00009 -0.00003 -0.00011 2.32834 D73 -2.59721 0.00000 0.00003 0.00010 0.00013 -2.59708 D74 1.12931 -0.00001 -0.00007 -0.00020 -0.00027 1.12904 D75 0.30761 0.00000 -0.00004 0.00003 -0.00002 0.30760 D76 1.66514 0.00001 0.00007 0.00015 0.00022 1.66536 D77 -0.89152 0.00000 -0.00003 -0.00015 -0.00018 -0.89170 D78 -1.62697 0.00000 -0.00014 -0.00004 -0.00019 -1.62716 D79 -0.26945 0.00000 -0.00003 0.00008 0.00005 -0.26940 D80 -2.82611 0.00000 -0.00013 -0.00022 -0.00035 -2.82646 D81 3.08098 0.00000 -0.00007 -0.00007 -0.00014 3.08083 D82 -1.84469 0.00001 0.00004 0.00006 0.00009 -1.84459 D83 1.88184 0.00000 -0.00006 -0.00025 -0.00031 1.88153 D84 1.58994 0.00000 0.00003 0.00001 0.00004 1.58998 D85 2.75151 0.00001 0.00007 0.00007 0.00015 2.75166 D86 -1.94099 0.00000 0.00003 0.00001 0.00004 -1.94094 D87 -0.00019 0.00000 0.00000 0.00001 0.00001 -0.00018 D88 1.98253 0.00001 -0.00002 0.00026 0.00023 1.98277 D89 -2.13580 -0.00001 0.00063 -0.00014 0.00049 -2.13530 D90 -0.97423 -0.00001 0.00067 -0.00007 0.00060 -0.97363 D91 0.61646 -0.00001 0.00063 -0.00013 0.00050 0.61695 D92 2.55725 -0.00001 0.00060 -0.00014 0.00047 2.55772 D93 -1.74321 0.00000 0.00058 0.00011 0.00069 -1.74252 D94 -0.60337 0.00000 0.00014 -0.00001 0.00013 -0.60325 D95 -2.66783 -0.00001 -0.00009 0.00001 -0.00008 -2.66791 D96 1.51289 0.00000 -0.00008 -0.00003 -0.00010 1.51278 D97 -0.06539 0.00000 0.00004 0.00001 0.00005 -0.06534 D98 0.00027 0.00000 0.00000 -0.00003 -0.00003 0.00024 D99 2.10910 -0.00001 -0.00033 -0.00013 -0.00046 2.10864 D100 -2.10054 -0.00001 -0.00014 -0.00010 -0.00025 -2.10078 D101 0.52984 0.00000 -0.00006 0.00001 -0.00005 0.52980 D102 -2.10852 0.00001 0.00032 0.00008 0.00040 -2.10812 D103 0.00031 0.00000 -0.00001 -0.00002 -0.00003 0.00028 D104 2.07386 0.00001 0.00018 0.00001 0.00019 2.07405 D105 -1.57895 0.00002 0.00027 0.00012 0.00038 -1.57856 D106 2.10111 0.00001 0.00013 0.00006 0.00019 2.10130 D107 -2.07325 -0.00001 -0.00020 -0.00004 -0.00024 -2.07348 D108 0.00030 0.00000 -0.00001 -0.00001 -0.00002 0.00028 D109 2.63069 0.00001 0.00008 0.00010 0.00018 2.63086 D110 -0.52942 0.00000 0.00005 -0.00004 0.00001 -0.52941 D111 1.57941 -0.00002 -0.00028 -0.00014 -0.00042 1.57899 D112 -2.63022 -0.00001 -0.00009 -0.00012 -0.00020 -2.63043 D113 0.00016 0.00000 0.00000 0.00000 -0.00001 0.00015 D114 -2.83126 0.00000 -0.00010 0.00005 -0.00005 -2.83131 D115 -1.64851 0.00001 -0.00003 0.00004 0.00001 -1.64850 D116 1.92699 0.00001 -0.00008 0.00006 -0.00003 1.92696 D117 -2.10145 -0.00001 -0.00059 -0.00023 -0.00082 -2.10227 D118 0.11004 0.00000 -0.00008 -0.00001 -0.00009 0.10994 D119 -0.69998 0.00000 0.00009 -0.00012 -0.00003 -0.70002 D120 0.48276 0.00000 0.00016 -0.00013 0.00003 0.48279 D121 -2.22492 0.00000 0.00010 -0.00011 -0.00001 -2.22493 D122 0.02982 -0.00001 -0.00040 -0.00040 -0.00080 0.02902 D123 2.24131 0.00000 0.00011 -0.00018 -0.00008 2.24124 D124 1.52468 -0.00001 -0.00001 0.00000 -0.00001 1.52467 D125 2.70743 0.00000 0.00006 -0.00001 0.00005 2.70748 D126 -0.00026 0.00000 0.00001 0.00001 0.00001 -0.00024 D127 2.25448 -0.00002 -0.00050 -0.00028 -0.00078 2.25370 D128 -1.81721 -0.00001 0.00001 -0.00006 -0.00005 -1.81726 D129 0.43200 0.00000 -0.00004 0.00004 -0.00001 0.43199 D130 0.10978 0.00000 -0.00006 -0.00002 -0.00008 0.10970 D131 2.43172 0.00000 -0.00010 0.00001 -0.00008 2.43164 D132 -1.81480 0.00001 -0.00009 0.00016 0.00007 -1.81473 D133 0.60381 0.00000 -0.00015 0.00002 -0.00013 0.60368 D134 -1.51244 0.00000 0.00007 0.00003 0.00010 -1.51234 D135 2.66827 0.00001 0.00008 -0.00002 0.00006 2.66833 D136 0.06572 0.00000 -0.00005 -0.00003 -0.00008 0.06565 D137 -1.52491 0.00001 0.00001 0.00001 0.00002 -1.52489 D138 -2.70765 0.00000 -0.00005 0.00002 -0.00004 -2.70768 D139 -2.25536 0.00002 0.00051 0.00030 0.00082 -2.25454 D140 -0.00026 0.00000 0.00001 0.00001 0.00001 -0.00024 D141 1.81668 0.00001 0.00000 0.00009 0.00009 1.81677 D142 2.83099 0.00000 0.00010 -0.00004 0.00006 2.83105 D143 1.64826 -0.00001 0.00004 -0.00003 0.00001 1.64826 D144 2.10054 0.00001 0.00061 0.00025 0.00086 2.10140 D145 -1.92754 -0.00001 0.00010 -0.00004 0.00005 -1.92748 D146 -0.11060 0.00000 0.00009 0.00004 0.00013 -0.11047 D147 0.69941 0.00000 -0.00008 0.00013 0.00006 0.69947 D148 -0.48332 0.00000 -0.00014 0.00014 0.00000 -0.48332 D149 -0.03103 0.00001 0.00043 0.00043 0.00085 -0.03018 D150 2.22407 0.00000 -0.00008 0.00013 0.00005 2.22412 D151 -2.24218 0.00001 -0.00009 0.00022 0.00013 -2.24205 D152 -0.43228 0.00000 0.00005 -0.00004 0.00001 -0.43227 D153 -0.11034 0.00000 0.00007 0.00004 0.00012 -0.11022 D154 -2.43238 0.00000 0.00011 0.00001 0.00012 -2.43226 D155 1.81415 -0.00001 0.00010 -0.00014 -0.00004 1.81411 D156 -0.51160 0.00001 0.00001 0.00005 0.00006 -0.51154 D157 0.00029 0.00000 -0.00001 -0.00001 -0.00002 0.00028 D158 0.52772 0.00000 -0.00006 0.00001 -0.00005 0.52767 D159 -0.01795 0.00000 -0.00004 -0.00004 -0.00008 -0.01803 D160 -2.12163 0.00002 0.00047 0.00030 0.00077 -2.12086 D161 2.11742 0.00001 -0.00004 0.00021 0.00017 2.11759 D162 0.00011 0.00000 0.00000 -0.00001 -0.00001 0.00010 D163 0.51200 -0.00001 -0.00001 -0.00007 -0.00009 0.51192 D164 1.03943 -0.00001 -0.00007 -0.00006 -0.00012 1.03931 D165 0.49376 -0.00001 -0.00005 -0.00010 -0.00015 0.49361 D166 -1.60992 0.00001 0.00046 0.00024 0.00070 -1.60922 D167 2.62913 0.00000 -0.00005 0.00015 0.00010 2.62923 D168 -1.03917 0.00001 0.00006 0.00005 0.00011 -1.03906 D169 -0.52727 0.00000 0.00005 -0.00002 0.00003 -0.52724 D170 0.00016 0.00000 0.00000 0.00000 -0.00001 0.00015 D171 -0.54551 0.00000 0.00001 -0.00005 -0.00003 -0.54555 D172 -2.64919 0.00002 0.00052 0.00029 0.00081 -2.64838 D173 1.58986 0.00002 0.00002 0.00020 0.00022 1.59007 D174 -0.49308 0.00001 0.00004 0.00008 0.00011 -0.49296 D175 0.01882 0.00000 0.00003 0.00001 0.00004 0.01886 D176 0.54625 0.00000 -0.00003 0.00003 0.00000 0.54624 D177 0.00058 0.00000 -0.00001 -0.00002 -0.00003 0.00055 D178 -2.10310 0.00002 0.00050 0.00032 0.00082 -2.10228 D179 2.13595 0.00001 -0.00001 0.00023 0.00022 2.13617 D180 1.61035 -0.00001 -0.00046 -0.00026 -0.00072 1.60963 D181 2.12225 -0.00002 -0.00048 -0.00033 -0.00080 2.12145 D182 2.64968 -0.00002 -0.00053 -0.00031 -0.00084 2.64884 D183 2.10401 -0.00002 -0.00051 -0.00036 -0.00087 2.10314 D184 0.00033 0.00000 0.00000 -0.00001 -0.00002 0.00031 D185 -2.04381 -0.00001 -0.00051 -0.00011 -0.00062 -2.04442 D186 -2.62877 0.00000 0.00004 -0.00016 -0.00012 -2.62888 D187 -2.11687 -0.00001 0.00003 -0.00022 -0.00020 -2.11706 D188 -1.58944 -0.00002 -0.00003 -0.00021 -0.00023 -1.58968 D189 -2.13511 -0.00001 -0.00001 -0.00025 -0.00026 -2.13537 D190 2.04439 0.00001 0.00050 0.00009 0.00059 2.04498 D191 0.00026 0.00000 -0.00001 0.00000 -0.00001 0.00025 D192 -0.28723 0.00000 0.00002 -0.00022 -0.00019 -0.28743 D193 1.23943 0.00000 0.00016 -0.00018 -0.00002 1.23941 D194 -1.92086 -0.00001 -0.00002 -0.00036 -0.00039 -1.92124 D195 0.04899 0.00000 -0.00004 -0.00002 -0.00006 0.04893 D196 1.57565 0.00000 0.00010 0.00002 0.00012 1.57577 D197 -1.58464 0.00000 -0.00008 -0.00016 -0.00025 -1.58489 D198 -0.91344 0.00000 -0.00006 -0.00008 -0.00014 -0.91358 D199 0.61322 0.00000 0.00007 -0.00003 0.00004 0.61326 D200 -2.54707 0.00000 -0.00011 -0.00022 -0.00033 -2.54740 D201 -2.59029 0.00001 0.00016 0.00009 0.00024 -2.59004 D202 -1.06362 0.00002 0.00029 0.00013 0.00042 -1.06320 D203 2.05927 0.00001 0.00011 -0.00006 0.00005 2.05933 D204 1.61981 0.00000 -0.00001 0.00003 0.00002 1.61983 D205 -3.13671 0.00001 0.00013 0.00007 0.00020 -3.13651 D206 -0.01381 0.00000 -0.00005 -0.00012 -0.00017 -0.01398 D207 0.28805 0.00000 -0.00004 0.00017 0.00013 0.28818 D208 -1.23952 0.00000 -0.00016 0.00017 0.00002 -1.23951 D209 1.92079 0.00000 0.00003 0.00035 0.00037 1.92116 D210 -0.04874 0.00000 0.00003 0.00001 0.00004 -0.04870 D211 -1.57631 0.00000 -0.00009 0.00001 -0.00008 -1.57639 D212 1.58401 0.00000 0.00009 0.00018 0.00027 1.58428 D213 0.91371 0.00000 0.00006 0.00007 0.00012 0.91384 D214 -0.61386 0.00000 -0.00006 0.00007 0.00000 -0.61385 D215 2.54646 0.00000 0.00012 0.00024 0.00036 2.54682 D216 -1.61938 0.00000 0.00000 -0.00005 -0.00005 -1.61943 D217 3.13624 -0.00001 -0.00012 -0.00005 -0.00017 3.13606 D218 0.01336 0.00000 0.00006 0.00012 0.00019 0.01355 D219 2.59066 -0.00001 -0.00016 -0.00009 -0.00026 2.59040 D220 1.06309 -0.00001 -0.00028 -0.00009 -0.00038 1.06271 D221 -2.05978 -0.00001 -0.00010 0.00008 -0.00002 -2.05980 D222 -0.59612 0.00000 0.00006 0.00035 0.00041 -0.59571 D223 -1.40633 0.00001 0.00008 0.00033 0.00042 -1.40592 D224 0.02296 0.00000 0.00010 0.00020 0.00030 0.02326 D225 -3.13375 -0.00001 -0.00005 0.00005 0.00000 -3.13375 D226 0.59640 0.00000 -0.00007 -0.00037 -0.00044 0.59596 D227 1.40610 -0.00001 -0.00008 -0.00032 -0.00040 1.40570 D228 -0.02278 0.00000 -0.00010 -0.00020 -0.00030 -0.02308 D229 3.13395 0.00001 0.00004 -0.00006 -0.00002 3.13394 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000767 0.001800 YES RMS Displacement 0.000136 0.001200 YES Predicted change in Energy=-2.567010D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5044 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3441 -DE/DX = 0.0 ! ! R3 R(1,15) 2.4386 -DE/DX = 0.0 ! ! R4 R(1,23) 1.0931 -DE/DX = 0.0 ! ! R5 R(2,5) 1.5352 -DE/DX = 0.0 ! ! R6 R(2,12) 1.1181 -DE/DX = 0.0 ! ! R7 R(2,15) 1.5361 -DE/DX = 0.0 ! ! R8 R(2,16) 2.1864 -DE/DX = 0.0 ! ! R9 R(2,18) 2.5432 -DE/DX = 0.0 ! ! R10 R(3,4) 1.5044 -DE/DX = 0.0 ! ! R11 R(3,8) 1.5352 -DE/DX = 0.0 ! ! R12 R(3,11) 1.1181 -DE/DX = 0.0 ! ! R13 R(3,13) 1.5361 -DE/DX = 0.0 ! ! R14 R(3,14) 2.1863 -DE/DX = 0.0 ! ! R15 R(3,17) 2.5432 -DE/DX = 0.0 ! ! R16 R(4,13) 2.4386 -DE/DX = 0.0 ! ! R17 R(4,22) 1.0931 -DE/DX = 0.0 ! ! R18 R(5,6) 1.1207 -DE/DX = 0.0 ! ! R19 R(5,7) 1.1192 -DE/DX = 0.0 ! ! R20 R(5,8) 1.5253 -DE/DX = 0.0 ! ! R21 R(5,15) 2.495 -DE/DX = 0.0 ! ! R22 R(6,18) 2.5652 -DE/DX = 0.0 ! ! R23 R(8,9) 1.1207 -DE/DX = 0.0 ! ! R24 R(8,10) 1.1192 -DE/DX = 0.0 ! ! R25 R(8,13) 2.495 -DE/DX = 0.0 ! ! R26 R(9,17) 2.5652 -DE/DX = 0.0 ! ! R27 R(11,13) 2.192 -DE/DX = 0.0 ! ! R28 R(12,15) 2.192 -DE/DX = 0.0 ! ! R29 R(13,14) 1.1209 -DE/DX = 0.0 ! ! R30 R(13,15) 1.5493 -DE/DX = 0.0 ! ! R31 R(13,17) 1.5111 -DE/DX = 0.0 ! ! R32 R(15,16) 1.1209 -DE/DX = 0.0 ! ! R33 R(15,18) 1.5111 -DE/DX = 0.0 ! ! R34 R(17,19) 1.2199 -DE/DX = 0.0 ! ! R35 R(17,21) 1.3984 -DE/DX = 0.0 ! ! R36 R(18,20) 1.2199 -DE/DX = 0.0 ! ! R37 R(18,21) 1.3984 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.2284 -DE/DX = 0.0 ! ! A2 A(2,1,23) 119.6359 -DE/DX = 0.0 ! ! A3 A(4,1,15) 92.41 -DE/DX = 0.0 ! ! A4 A(4,1,23) 126.1322 -DE/DX = 0.0 ! ! A5 A(15,1,23) 132.1484 -DE/DX = 0.0 ! ! A6 A(1,2,5) 107.4814 -DE/DX = 0.0 ! ! A7 A(1,2,12) 112.6421 -DE/DX = 0.0 ! ! A8 A(1,2,16) 93.8568 -DE/DX = 0.0 ! ! A9 A(1,2,18) 139.2598 -DE/DX = 0.0 ! ! A10 A(5,2,12) 110.8739 -DE/DX = 0.0 ! ! A11 A(5,2,16) 137.4752 -DE/DX = 0.0 ! ! A12 A(5,2,18) 88.7601 -DE/DX = 0.0 ! ! A13 A(12,2,16) 92.9895 -DE/DX = 0.0 ! ! A14 A(12,2,18) 94.662 -DE/DX = 0.0 ! ! A15 A(16,2,18) 53.5155 -DE/DX = 0.0 ! ! A16 A(4,3,8) 107.477 -DE/DX = 0.0 ! ! A17 A(4,3,11) 112.6403 -DE/DX = 0.0 ! ! A18 A(4,3,14) 93.8726 -DE/DX = 0.0 ! ! A19 A(4,3,17) 139.263 -DE/DX = 0.0 ! ! A20 A(8,3,11) 110.8747 -DE/DX = 0.0 ! ! A21 A(8,3,14) 137.4748 -DE/DX = 0.0 ! ! A22 A(8,3,17) 88.7512 -DE/DX = 0.0 ! ! A23 A(11,3,14) 92.9801 -DE/DX = 0.0 ! ! A24 A(11,3,17) 94.6717 -DE/DX = 0.0 ! ! A25 A(14,3,17) 53.5152 -DE/DX = 0.0 ! ! A26 A(1,4,3) 114.2287 -DE/DX = 0.0 ! ! A27 A(1,4,13) 92.4131 -DE/DX = 0.0 ! ! A28 A(1,4,22) 126.1319 -DE/DX = 0.0 ! ! A29 A(3,4,22) 119.6358 -DE/DX = 0.0 ! ! A30 A(13,4,22) 132.1504 -DE/DX = 0.0 ! ! A31 A(2,5,6) 109.3495 -DE/DX = 0.0 ! ! A32 A(2,5,7) 109.0296 -DE/DX = 0.0 ! ! A33 A(2,5,8) 110.0684 -DE/DX = 0.0 ! ! A34 A(6,5,7) 107.5893 -DE/DX = 0.0 ! ! A35 A(6,5,8) 110.4206 -DE/DX = 0.0 ! ! A36 A(6,5,15) 90.3484 -DE/DX = 0.0 ! ! A37 A(7,5,8) 110.3325 -DE/DX = 0.0 ! ! A38 A(7,5,15) 144.7031 -DE/DX = 0.0 ! ! A39 A(8,5,15) 90.2801 -DE/DX = 0.0 ! ! A40 A(5,6,18) 98.1942 -DE/DX = 0.0 ! ! A41 A(3,8,5) 110.0657 -DE/DX = 0.0 ! ! A42 A(3,8,9) 109.3515 -DE/DX = 0.0 ! ! A43 A(3,8,10) 109.0297 -DE/DX = 0.0 ! ! A44 A(5,8,9) 110.4227 -DE/DX = 0.0 ! ! A45 A(5,8,10) 110.3319 -DE/DX = 0.0 ! ! A46 A(5,8,13) 90.27 -DE/DX = 0.0 ! ! A47 A(9,8,10) 107.5884 -DE/DX = 0.0 ! ! A48 A(9,8,13) 90.3598 -DE/DX = 0.0 ! ! A49 A(10,8,13) 144.7029 -DE/DX = 0.0 ! ! A50 A(8,9,17) 98.1809 -DE/DX = 0.0 ! ! A51 A(3,13,15) 109.5811 -DE/DX = 0.0 ! ! A52 A(4,13,8) 59.5632 -DE/DX = 0.0 ! ! A53 A(4,13,11) 56.2263 -DE/DX = 0.0 ! ! A54 A(4,13,14) 92.9817 -DE/DX = 0.0 ! ! A55 A(4,13,15) 87.5847 -DE/DX = 0.0 ! ! A56 A(4,13,17) 148.7221 -DE/DX = 0.0 ! ! A57 A(8,13,11) 55.4734 -DE/DX = 0.0 ! ! A58 A(8,13,14) 145.3796 -DE/DX = 0.0 ! ! A59 A(8,13,15) 89.7311 -DE/DX = 0.0 ! ! A60 A(8,13,17) 91.1103 -DE/DX = 0.0 ! ! A61 A(11,13,14) 92.6037 -DE/DX = 0.0 ! ! A62 A(11,13,15) 138.1372 -DE/DX = 0.0 ! ! A63 A(11,13,17) 99.4961 -DE/DX = 0.0 ! ! A64 A(14,13,15) 111.2844 -DE/DX = 0.0 ! ! A65 A(14,13,17) 108.871 -DE/DX = 0.0 ! ! A66 A(15,13,17) 104.1052 -DE/DX = 0.0 ! ! A67 A(1,15,5) 59.5654 -DE/DX = 0.0 ! ! A68 A(1,15,12) 56.2275 -DE/DX = 0.0 ! ! A69 A(1,15,13) 87.5921 -DE/DX = 0.0 ! ! A70 A(1,15,16) 92.9671 -DE/DX = 0.0 ! ! A71 A(1,15,18) 148.7267 -DE/DX = 0.0 ! ! A72 A(2,15,13) 109.5786 -DE/DX = 0.0 ! ! A73 A(5,15,12) 55.4722 -DE/DX = 0.0 ! ! A74 A(5,15,13) 89.7188 -DE/DX = 0.0 ! ! A75 A(5,15,16) 145.3789 -DE/DX = 0.0 ! ! A76 A(5,15,18) 91.1189 -DE/DX = 0.0 ! ! A77 A(12,15,13) 138.1344 -DE/DX = 0.0 ! ! A78 A(12,15,16) 92.6119 -DE/DX = 0.0 ! ! A79 A(12,15,18) 99.4864 -DE/DX = 0.0 ! ! A80 A(13,15,16) 111.2858 -DE/DX = 0.0 ! ! A81 A(13,15,18) 104.1065 -DE/DX = 0.0 ! ! A82 A(16,15,18) 108.8733 -DE/DX = 0.0 ! ! A83 A(3,17,9) 50.523 -DE/DX = 0.0 ! ! A84 A(3,17,19) 112.0625 -DE/DX = 0.0 ! ! A85 A(3,17,21) 123.7553 -DE/DX = 0.0 ! ! A86 A(9,17,13) 79.9878 -DE/DX = 0.0 ! ! A87 A(9,17,19) 95.0137 -DE/DX = 0.0 ! ! A88 A(9,17,21) 96.9036 -DE/DX = 0.0 ! ! A89 A(13,17,19) 133.2183 -DE/DX = 0.0 ! ! A90 A(13,17,21) 111.0701 -DE/DX = 0.0 ! ! A91 A(19,17,21) 115.7041 -DE/DX = 0.0 ! ! A92 A(2,18,6) 50.5223 -DE/DX = 0.0 ! ! A93 A(2,18,20) 112.0737 -DE/DX = 0.0 ! ! A94 A(2,18,21) 123.7395 -DE/DX = 0.0 ! ! A95 A(6,18,15) 79.9809 -DE/DX = 0.0 ! ! A96 A(6,18,20) 95.0558 -DE/DX = 0.0 ! ! A97 A(6,18,21) 96.8593 -DE/DX = 0.0 ! ! A98 A(15,18,20) 133.2189 -DE/DX = 0.0 ! ! A99 A(15,18,21) 111.0694 -DE/DX = 0.0 ! ! A100 A(20,18,21) 115.7041 -DE/DX = 0.0 ! ! A101 A(17,21,18) 109.6321 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) -57.5756 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 180.0038 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 85.1417 -DE/DX = 0.0 ! ! D4 D(4,1,2,18) 51.7462 -DE/DX = 0.0 ! ! D5 D(23,1,2,5) 121.7856 -DE/DX = 0.0 ! ! D6 D(23,1,2,12) -0.635 -DE/DX = 0.0 ! ! D7 D(23,1,2,16) -95.4971 -DE/DX = 0.0 ! ! D8 D(23,1,2,18) -128.8926 -DE/DX = 0.0 ! ! D9 D(2,1,4,3) 0.0045 -DE/DX = 0.0 ! ! D10 D(2,1,4,13) -31.1019 -DE/DX = 0.0 ! ! D11 D(2,1,4,22) 179.3114 -DE/DX = 0.0 ! ! D12 D(15,1,4,3) 31.1134 -DE/DX = 0.0 ! ! D13 D(15,1,4,13) 0.007 -DE/DX = 0.0 ! ! D14 D(15,1,4,22) -149.5798 -DE/DX = 0.0 ! ! D15 D(23,1,4,3) -179.308 -DE/DX = 0.0 ! ! D16 D(23,1,4,13) 149.5855 -DE/DX = 0.0 ! ! D17 D(23,1,4,22) -0.0012 -DE/DX = 0.0 ! ! D18 D(4,1,15,5) -91.1001 -DE/DX = 0.0 ! ! D19 D(4,1,15,12) -157.6501 -DE/DX = 0.0 ! ! D20 D(4,1,15,13) -0.0109 -DE/DX = 0.0 ! ! D21 D(4,1,15,16) 111.1906 -DE/DX = 0.0 ! ! D22 D(4,1,15,18) -113.6315 -DE/DX = 0.0 ! ! D23 D(23,1,15,5) 122.3769 -DE/DX = 0.0 ! ! D24 D(23,1,15,12) 55.8269 -DE/DX = 0.0 ! ! D25 D(23,1,15,13) -146.534 -DE/DX = 0.0 ! ! D26 D(23,1,15,16) -35.3324 -DE/DX = 0.0 ! ! D27 D(23,1,15,18) 99.8455 -DE/DX = 0.0 ! ! D28 D(1,2,5,6) 176.4894 -DE/DX = 0.0 ! ! D29 D(1,2,5,7) -66.1288 -DE/DX = 0.0 ! ! D30 D(1,2,5,8) 55.0235 -DE/DX = 0.0 ! ! D31 D(12,2,5,6) -60.0018 -DE/DX = 0.0 ! ! D32 D(12,2,5,7) 57.38 -DE/DX = 0.0 ! ! D33 D(12,2,5,8) 178.5324 -DE/DX = 0.0 ! ! D34 D(16,2,5,6) 59.891 -DE/DX = 0.0 ! ! D35 D(16,2,5,7) 177.2728 -DE/DX = 0.0 ! ! D36 D(16,2,5,8) -61.5748 -DE/DX = 0.0 ! ! D37 D(18,2,5,6) 34.5151 -DE/DX = 0.0 ! ! D38 D(18,2,5,7) 151.8969 -DE/DX = 0.0 ! ! D39 D(18,2,5,8) -86.9507 -DE/DX = 0.0 ! ! D40 D(1,2,18,6) -133.4154 -DE/DX = 0.0 ! ! D41 D(1,2,18,20) 148.755 -DE/DX = 0.0 ! ! D42 D(1,2,18,21) -64.7663 -DE/DX = 0.0 ! ! D43 D(5,2,18,6) -17.6132 -DE/DX = 0.0 ! ! D44 D(5,2,18,20) -95.4427 -DE/DX = 0.0 ! ! D45 D(5,2,18,21) 51.0359 -DE/DX = 0.0 ! ! D46 D(12,2,18,6) 93.2301 -DE/DX = 0.0 ! ! D47 D(12,2,18,20) 15.4006 -DE/DX = 0.0 ! ! D48 D(12,2,18,21) 161.8793 -DE/DX = 0.0 ! ! D49 D(16,2,18,6) -176.4964 -DE/DX = 0.0 ! ! D50 D(16,2,18,20) 105.6741 -DE/DX = 0.0 ! ! D51 D(16,2,18,21) -107.8472 -DE/DX = 0.0 ! ! D52 D(8,3,4,1) 57.5754 -DE/DX = 0.0 ! ! D53 D(8,3,4,22) -121.7805 -DE/DX = 0.0 ! ! D54 D(11,3,4,1) -180.0071 -DE/DX = 0.0 ! ! D55 D(11,3,4,22) 0.637 -DE/DX = 0.0 ! ! D56 D(14,3,4,1) -85.1488 -DE/DX = 0.0 ! ! D57 D(14,3,4,22) 95.4953 -DE/DX = 0.0 ! ! D58 D(17,3,4,1) -51.7276 -DE/DX = 0.0 ! ! D59 D(17,3,4,22) 128.9165 -DE/DX = 0.0 ! ! D60 D(4,3,8,5) -55.0455 -DE/DX = 0.0 ! ! D61 D(4,3,8,9) -176.5136 -DE/DX = 0.0 ! ! D62 D(4,3,8,10) 66.1045 -DE/DX = 0.0 ! ! D63 D(11,3,8,5) -178.5498 -DE/DX = 0.0 ! ! D64 D(11,3,8,9) 59.9821 -DE/DX = 0.0 ! ! D65 D(11,3,8,10) -57.3998 -DE/DX = 0.0 ! ! D66 D(14,3,8,5) 61.5738 -DE/DX = 0.0 ! ! D67 D(14,3,8,9) -59.8943 -DE/DX = 0.0 ! ! D68 D(14,3,8,10) -177.2762 -DE/DX = 0.0 ! ! D69 D(17,3,8,5) 86.9263 -DE/DX = 0.0 ! ! D70 D(17,3,8,9) -34.5418 -DE/DX = 0.0 ! ! D71 D(17,3,8,10) -151.9237 -DE/DX = 0.0 ! ! D72 D(4,3,17,9) 133.4103 -DE/DX = 0.0 ! ! D73 D(4,3,17,19) -148.8093 -DE/DX = 0.0 ! ! D74 D(4,3,17,21) 64.705 -DE/DX = 0.0 ! ! D75 D(8,3,17,9) 17.625 -DE/DX = 0.0 ! ! D76 D(8,3,17,19) 95.4054 -DE/DX = 0.0 ! ! D77 D(8,3,17,21) -51.0804 -DE/DX = 0.0 ! ! D78 D(11,3,17,9) -93.2185 -DE/DX = 0.0 ! ! D79 D(11,3,17,19) -15.4382 -DE/DX = 0.0 ! ! D80 D(11,3,17,21) -161.9239 -DE/DX = 0.0 ! ! D81 D(14,3,17,9) 176.5269 -DE/DX = 0.0 ! ! D82 D(14,3,17,19) -105.6927 -DE/DX = 0.0 ! ! D83 D(14,3,17,21) 107.8216 -DE/DX = 0.0 ! ! D84 D(1,4,13,8) 91.097 -DE/DX = 0.0 ! ! D85 D(1,4,13,11) 157.6499 -DE/DX = 0.0 ! ! D86 D(1,4,13,14) -111.2104 -DE/DX = 0.0 ! ! D87 D(1,4,13,15) -0.0109 -DE/DX = 0.0 ! ! D88 D(1,4,13,17) 113.5908 -DE/DX = 0.0 ! ! D89 D(22,4,13,8) -122.3722 -DE/DX = 0.0 ! ! D90 D(22,4,13,11) -55.8193 -DE/DX = 0.0 ! ! D91 D(22,4,13,14) 35.3204 -DE/DX = 0.0 ! ! D92 D(22,4,13,15) 146.5199 -DE/DX = 0.0 ! ! D93 D(22,4,13,17) -99.8784 -DE/DX = 0.0 ! ! D94 D(2,5,6,18) -34.5708 -DE/DX = 0.0 ! ! D95 D(7,5,6,18) -152.8553 -DE/DX = 0.0 ! ! D96 D(8,5,6,18) 86.6819 -DE/DX = 0.0 ! ! D97 D(15,5,6,18) -3.7466 -DE/DX = 0.0 ! ! D98 D(2,5,8,3) 0.0154 -DE/DX = 0.0 ! ! D99 D(2,5,8,9) 120.8423 -DE/DX = 0.0 ! ! D100 D(2,5,8,10) -120.3519 -DE/DX = 0.0 ! ! D101 D(2,5,8,13) 30.3578 -DE/DX = 0.0 ! ! D102 D(6,5,8,3) -120.8094 -DE/DX = 0.0 ! ! D103 D(6,5,8,9) 0.0176 -DE/DX = 0.0 ! ! D104 D(6,5,8,10) 118.8233 -DE/DX = 0.0 ! ! D105 D(6,5,8,13) -90.4669 -DE/DX = 0.0 ! ! D106 D(7,5,8,3) 120.3848 -DE/DX = 0.0 ! ! D107 D(7,5,8,9) -118.7883 -DE/DX = 0.0 ! ! D108 D(7,5,8,10) 0.0174 -DE/DX = 0.0 ! ! D109 D(7,5,8,13) 150.7272 -DE/DX = 0.0 ! ! D110 D(15,5,8,3) -30.3334 -DE/DX = 0.0 ! ! D111 D(15,5,8,9) 90.4936 -DE/DX = 0.0 ! ! D112 D(15,5,8,10) -150.7007 -DE/DX = 0.0 ! ! D113 D(15,5,8,13) 0.0091 -DE/DX = 0.0 ! ! D114 D(6,5,15,1) -162.2192 -DE/DX = 0.0 ! ! D115 D(6,5,15,12) -94.4528 -DE/DX = 0.0 ! ! D116 D(6,5,15,13) 110.4085 -DE/DX = 0.0 ! ! D117 D(6,5,15,16) -120.4045 -DE/DX = 0.0 ! ! D118 D(6,5,15,18) 6.3047 -DE/DX = 0.0 ! ! D119 D(7,5,15,1) -40.1061 -DE/DX = 0.0 ! ! D120 D(7,5,15,12) 27.6602 -DE/DX = 0.0 ! ! D121 D(7,5,15,13) -127.4785 -DE/DX = 0.0 ! ! D122 D(7,5,15,16) 1.7086 -DE/DX = 0.0 ! ! D123 D(7,5,15,18) 128.4177 -DE/DX = 0.0 ! ! D124 D(8,5,15,1) 87.3578 -DE/DX = 0.0 ! ! D125 D(8,5,15,12) 155.1241 -DE/DX = 0.0 ! ! D126 D(8,5,15,13) -0.0146 -DE/DX = 0.0 ! ! D127 D(8,5,15,16) 129.1725 -DE/DX = 0.0 ! ! D128 D(8,5,15,18) -104.1184 -DE/DX = 0.0 ! ! D129 D(5,6,18,2) 24.7517 -DE/DX = 0.0 ! ! D130 D(5,6,18,15) 6.29 -DE/DX = 0.0 ! ! D131 D(5,6,18,20) 139.3276 -DE/DX = 0.0 ! ! D132 D(5,6,18,21) -103.9801 -DE/DX = 0.0 ! ! D133 D(3,8,9,17) 34.5957 -DE/DX = 0.0 ! ! D134 D(5,8,9,17) -86.6564 -DE/DX = 0.0 ! ! D135 D(10,8,9,17) 152.8808 -DE/DX = 0.0 ! ! D136 D(13,8,9,17) 3.7657 -DE/DX = 0.0 ! ! D137 D(5,8,13,4) -87.3711 -DE/DX = 0.0 ! ! D138 D(5,8,13,11) -155.1367 -DE/DX = 0.0 ! ! D139 D(5,8,13,14) -129.2225 -DE/DX = 0.0 ! ! D140 D(5,8,13,15) -0.0146 -DE/DX = 0.0 ! ! D141 D(5,8,13,17) 104.0881 -DE/DX = 0.0 ! ! D142 D(9,8,13,4) 162.2037 -DE/DX = 0.0 ! ! D143 D(9,8,13,11) 94.4381 -DE/DX = 0.0 ! ! D144 D(9,8,13,14) 120.3523 -DE/DX = 0.0 ! ! D145 D(9,8,13,15) -110.4398 -DE/DX = 0.0 ! ! D146 D(9,8,13,17) -6.3371 -DE/DX = 0.0 ! ! D147 D(10,8,13,4) 40.0734 -DE/DX = 0.0 ! ! D148 D(10,8,13,11) -27.6922 -DE/DX = 0.0 ! ! D149 D(10,8,13,14) -1.778 -DE/DX = 0.0 ! ! D150 D(10,8,13,15) 127.4299 -DE/DX = 0.0 ! ! D151 D(10,8,13,17) -128.4674 -DE/DX = 0.0 ! ! D152 D(8,9,17,3) -24.7679 -DE/DX = 0.0 ! ! D153 D(8,9,17,13) -6.3219 -DE/DX = 0.0 ! ! D154 D(8,9,17,19) -139.3652 -DE/DX = 0.0 ! ! D155 D(8,9,17,21) 103.943 -DE/DX = 0.0 ! ! D156 D(3,13,15,1) -29.3128 -DE/DX = 0.0 ! ! D157 D(3,13,15,2) 0.0168 -DE/DX = 0.0 ! ! D158 D(3,13,15,5) 30.2362 -DE/DX = 0.0 ! ! D159 D(3,13,15,12) -1.0283 -DE/DX = 0.0 ! ! D160 D(3,13,15,16) -121.5604 -DE/DX = 0.0 ! ! D161 D(3,13,15,18) 121.3192 -DE/DX = 0.0 ! ! D162 D(4,13,15,1) 0.006 -DE/DX = 0.0 ! ! D163 D(4,13,15,2) 29.3356 -DE/DX = 0.0 ! ! D164 D(4,13,15,5) 59.555 -DE/DX = 0.0 ! ! D165 D(4,13,15,12) 28.2905 -DE/DX = 0.0 ! ! D166 D(4,13,15,16) -92.2416 -DE/DX = 0.0 ! ! D167 D(4,13,15,18) 150.638 -DE/DX = 0.0 ! ! D168 D(8,13,15,1) -59.54 -DE/DX = 0.0 ! ! D169 D(8,13,15,2) -30.2104 -DE/DX = 0.0 ! ! D170 D(8,13,15,5) 0.0089 -DE/DX = 0.0 ! ! D171 D(8,13,15,12) -31.2555 -DE/DX = 0.0 ! ! D172 D(8,13,15,16) -151.7876 -DE/DX = 0.0 ! ! D173 D(8,13,15,18) 91.092 -DE/DX = 0.0 ! ! D174 D(11,13,15,1) -28.2513 -DE/DX = 0.0 ! ! D175 D(11,13,15,2) 1.0783 -DE/DX = 0.0 ! ! D176 D(11,13,15,5) 31.2976 -DE/DX = 0.0 ! ! D177 D(11,13,15,12) 0.0332 -DE/DX = 0.0 ! ! D178 D(11,13,15,16) -120.499 -DE/DX = 0.0 ! ! D179 D(11,13,15,18) 122.3807 -DE/DX = 0.0 ! ! D180 D(14,13,15,1) 92.2665 -DE/DX = 0.0 ! ! D181 D(14,13,15,2) 121.596 -DE/DX = 0.0 ! ! D182 D(14,13,15,5) 151.8154 -DE/DX = 0.0 ! ! D183 D(14,13,15,12) 120.5509 -DE/DX = 0.0 ! ! D184 D(14,13,15,16) 0.0188 -DE/DX = 0.0 ! ! D185 D(14,13,15,18) -117.1015 -DE/DX = 0.0 ! ! D186 D(17,13,15,1) -150.6172 -DE/DX = 0.0 ! ! D187 D(17,13,15,2) -121.2877 -DE/DX = 0.0 ! ! D188 D(17,13,15,5) -91.0683 -DE/DX = 0.0 ! ! D189 D(17,13,15,12) -122.3328 -DE/DX = 0.0 ! ! D190 D(17,13,15,16) 117.1351 -DE/DX = 0.0 ! ! D191 D(17,13,15,18) 0.0148 -DE/DX = 0.0 ! ! D192 D(4,13,17,9) -16.4573 -DE/DX = 0.0 ! ! D193 D(4,13,17,19) 71.0141 -DE/DX = 0.0 ! ! D194 D(4,13,17,21) -110.0571 -DE/DX = 0.0 ! ! D195 D(8,13,17,9) 2.8067 -DE/DX = 0.0 ! ! D196 D(8,13,17,19) 90.2781 -DE/DX = 0.0 ! ! D197 D(8,13,17,21) -90.7931 -DE/DX = 0.0 ! ! D198 D(11,13,17,9) -52.3364 -DE/DX = 0.0 ! ! D199 D(11,13,17,19) 35.1351 -DE/DX = 0.0 ! ! D200 D(11,13,17,21) -145.9361 -DE/DX = 0.0 ! ! D201 D(14,13,17,9) -148.4125 -DE/DX = 0.0 ! ! D202 D(14,13,17,19) -60.9411 -DE/DX = 0.0 ! ! D203 D(14,13,17,21) 117.9877 -DE/DX = 0.0 ! ! D204 D(15,13,17,9) 92.8084 -DE/DX = 0.0 ! ! D205 D(15,13,17,19) -179.7202 -DE/DX = 0.0 ! ! D206 D(15,13,17,21) -0.7914 -DE/DX = 0.0 ! ! D207 D(1,15,18,6) 16.5038 -DE/DX = 0.0 ! ! D208 D(1,15,18,20) -71.0195 -DE/DX = 0.0 ! ! D209 D(1,15,18,21) 110.0531 -DE/DX = 0.0 ! ! D210 D(5,15,18,6) -2.7924 -DE/DX = 0.0 ! ! D211 D(5,15,18,20) -90.3157 -DE/DX = 0.0 ! ! D212 D(5,15,18,21) 90.7569 -DE/DX = 0.0 ! ! D213 D(12,15,18,6) 52.3519 -DE/DX = 0.0 ! ! D214 D(12,15,18,20) -35.1714 -DE/DX = 0.0 ! ! D215 D(12,15,18,21) 145.9012 -DE/DX = 0.0 ! ! D216 D(13,15,18,6) -92.7837 -DE/DX = 0.0 ! ! D217 D(13,15,18,20) 179.693 -DE/DX = 0.0 ! ! D218 D(13,15,18,21) 0.7657 -DE/DX = 0.0 ! ! D219 D(16,15,18,6) 148.4339 -DE/DX = 0.0 ! ! D220 D(16,15,18,20) 60.9106 -DE/DX = 0.0 ! ! D221 D(16,15,18,21) -118.0168 -DE/DX = 0.0 ! ! D222 D(3,17,21,18) -34.1554 -DE/DX = 0.0 ! ! D223 D(9,17,21,18) -80.577 -DE/DX = 0.0 ! ! D224 D(13,17,21,18) 1.3156 -DE/DX = 0.0 ! ! D225 D(19,17,21,18) -179.5507 -DE/DX = 0.0 ! ! D226 D(2,18,21,17) 34.1711 -DE/DX = 0.0 ! ! D227 D(6,18,21,17) 80.5635 -DE/DX = 0.0 ! ! D228 D(15,18,21,17) -1.3052 -DE/DX = 0.0 ! ! D229 D(20,18,21,17) 179.5623 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.274714 0.673051 -0.673504 2 6 0 -1.062191 1.289657 -0.030946 3 6 0 -1.063055 -1.289186 -0.032419 4 6 0 -2.275137 -0.671027 -0.674321 5 6 0 -0.984579 0.762040 1.408621 6 1 0 -0.054762 1.152330 1.897507 7 1 0 -1.859892 1.151035 1.987547 8 6 0 -0.985318 -0.763305 1.407776 9 1 0 -0.056045 -1.155076 1.896507 10 1 0 -1.861190 -1.152083 1.986010 11 1 0 -1.090853 -2.406842 -0.047496 12 1 0 -1.089223 2.407354 -0.044695 13 6 0 0.157516 -0.774388 -0.810021 14 1 0 0.140431 -1.180830 -1.854497 15 6 0 0.157929 0.774910 -0.809371 16 1 0 0.140719 1.182263 -1.853492 17 6 0 1.472543 -1.143268 -0.163482 18 6 0 1.473311 1.142577 -0.162866 19 8 0 2.006777 -2.209263 0.094074 20 8 0 2.008355 2.208075 0.095063 21 8 0 2.203691 -0.000683 0.176295 22 1 0 -3.060444 -1.315106 -1.078582 23 1 0 -3.059604 1.318117 -1.076996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504425 0.000000 3 C 2.393633 2.578843 0.000000 4 C 1.344078 2.393627 1.504427 0.000000 5 C 2.451043 1.535173 2.508043 2.838639 0.000000 6 H 3.430451 2.180070 3.271432 3.856034 1.120668 7 H 2.735277 2.174824 3.266480 3.252366 1.119217 8 C 2.838554 2.508084 1.535173 2.450975 1.525346 9 H 3.856098 3.271715 2.180094 3.430427 2.185301 10 H 3.251942 3.266282 2.174827 2.734982 2.183046 11 H 3.358445 3.696647 1.118104 2.192827 3.489038 12 H 2.192852 1.118109 3.696653 3.358460 2.197757 13 C 2.833630 2.520898 1.536058 2.438626 2.930421 14 H 3.265661 3.297718 2.186341 2.736363 3.960849 15 C 2.438563 1.536100 2.520902 2.833511 2.494991 16 H 2.736053 2.186367 3.297489 3.265193 3.476243 17 C 4.195363 3.515902 2.543173 3.811702 3.484129 18 C 3.811679 2.543189 3.516197 4.195427 2.942041 19 O 5.218052 4.655817 3.207244 4.614259 4.416433 20 O 4.614290 3.207433 4.656248 5.218188 3.574088 21 O 4.607840 3.517657 3.517873 4.607907 3.502205 22 H 2.175827 3.446062 2.254926 1.093147 3.848367 23 H 1.093147 2.254926 3.446067 2.175829 3.285308 6 7 8 9 10 6 H 0.000000 7 H 1.807375 0.000000 8 C 2.185276 2.183052 0.000000 9 H 2.307406 2.929215 1.120665 0.000000 10 H 2.929391 2.303119 1.119220 1.807365 0.000000 11 H 4.186195 4.170289 2.197764 2.533159 2.510574 12 H 2.533248 2.510434 3.489061 4.186481 4.170046 13 C 3.329867 3.950137 2.494959 2.741501 3.469238 14 H 4.422587 4.919369 3.476214 3.756234 4.330912 15 C 2.741328 3.469269 2.930677 3.330526 3.950228 16 H 3.756209 4.330936 3.960943 4.423162 4.919206 17 C 3.442398 4.582126 2.941820 2.565205 3.966632 18 C 2.565198 3.966686 3.484848 3.443713 4.582797 19 O 4.336199 5.461499 3.573407 2.935185 4.433759 20 O 2.935959 4.434204 4.417510 4.337941 5.462574 21 O 3.064738 4.595628 3.502559 3.065642 4.596090 22 H 4.896884 4.113919 3.285211 4.231215 3.294922 23 H 4.231340 3.295247 3.848257 4.896914 4.113404 11 12 13 14 15 11 H 0.000000 12 H 4.814197 0.000000 13 C 2.191980 3.501937 0.000000 14 H 2.506875 4.202677 1.120900 0.000000 15 C 3.501922 2.192029 1.549298 2.217546 0.000000 16 H 4.202388 2.507060 2.217566 2.363093 1.120902 17 C 2.860258 4.379917 1.511086 2.153013 2.413460 18 C 4.380254 2.860106 2.413479 3.168028 1.511085 19 O 3.107152 5.560362 2.509187 2.887533 3.624878 20 O 5.560834 3.107126 3.624896 4.332967 2.509191 21 O 4.085794 4.085432 2.399640 3.126324 2.399630 22 H 2.476755 4.337204 3.274105 3.296312 3.846890 23 H 4.337185 2.476789 3.847040 4.133941 3.274022 16 17 18 19 20 16 H 0.000000 17 C 3.168278 0.000000 18 C 2.153043 2.285845 0.000000 19 O 4.333317 1.219872 3.403738 0.000000 20 O 2.887425 3.403739 1.219871 4.417338 0.000000 21 O 3.126540 1.398401 1.398402 2.218865 2.218866 22 H 4.133374 4.627625 5.237717 5.277439 6.283547 23 H 3.295978 5.237679 4.627502 6.283473 5.277306 21 22 23 21 O 0.000000 22 H 5.568980 0.000000 23 H 5.568864 2.633223 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 2.343097 -0.672683 -0.659182 2 6 0 1.122420 -1.289584 -0.032543 3 6 0 1.122969 1.289259 -0.033442 4 6 0 2.343356 0.671396 -0.659700 5 6 0 1.026069 -0.762293 1.406011 6 1 0 0.090038 -1.152808 1.882708 7 1 0 1.893848 -1.151305 1.996160 8 6 0 1.026621 0.763052 1.405509 9 1 0 0.091035 1.154598 1.882227 10 1 0 1.894867 1.151814 1.995142 11 1 0 1.150816 2.406923 -0.047913 12 1 0 1.149772 -2.407274 -0.046184 13 6 0 -0.087344 0.774478 -0.826927 14 1 0 -0.056763 1.181152 -1.871004 15 6 0 -0.087566 -0.774820 -0.826620 16 1 0 -0.056758 -1.181941 -1.870519 17 6 0 -1.410697 1.143049 -0.197423 18 6 0 -1.411177 -1.142796 -0.197316 19 8 0 -1.948365 2.208920 0.053413 20 8 0 -1.949384 -2.208418 0.053418 21 8 0 -2.146043 0.000297 0.132591 22 1 0 3.133759 1.315662 -1.053598 23 1 0 3.133239 -1.317561 -1.052598 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2961965 0.9035093 0.6745956 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.59344 -1.48289 -1.45388 -1.37372 -1.21542 Alpha occ. eigenvalues -- -1.21095 -1.17971 -0.97497 -0.90155 -0.87238 Alpha occ. eigenvalues -- -0.84120 -0.79484 -0.69157 -0.68121 -0.66653 Alpha occ. eigenvalues -- -0.66008 -0.63044 -0.59976 -0.58573 -0.56732 Alpha occ. eigenvalues -- -0.55264 -0.54984 -0.53143 -0.51674 -0.51226 Alpha occ. eigenvalues -- -0.50697 -0.48906 -0.46004 -0.44736 -0.44299 Alpha occ. eigenvalues -- -0.43110 -0.42944 -0.41798 -0.38787 Alpha virt. eigenvalues -- 0.00603 0.01999 0.03492 0.05509 0.07888 Alpha virt. eigenvalues -- 0.08989 0.09104 0.10260 0.11278 0.12023 Alpha virt. eigenvalues -- 0.12500 0.12502 0.12751 0.13203 0.13349 Alpha virt. eigenvalues -- 0.13559 0.14483 0.14960 0.15746 0.16065 Alpha virt. eigenvalues -- 0.16075 0.16579 0.16663 0.17932 0.18794 Alpha virt. eigenvalues -- 0.19316 0.21988 0.22410 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.163490 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.067011 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.067011 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.163490 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.164541 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.902705 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.901382 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.164543 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.902690 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.901386 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.877486 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877482 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.136801 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857652 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.136816 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.857645 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.694874 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.694875 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.254990 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.254984 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.249279 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.854433 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.854433 Mulliken atomic charges: 1 1 C -0.163490 2 C -0.067011 3 C -0.067011 4 C -0.163490 5 C -0.164541 6 H 0.097295 7 H 0.098618 8 C -0.164543 9 H 0.097310 10 H 0.098614 11 H 0.122514 12 H 0.122518 13 C -0.136801 14 H 0.142348 15 C -0.136816 16 H 0.142355 17 C 0.305126 18 C 0.305125 19 O -0.254990 20 O -0.254984 21 O -0.249279 22 H 0.145567 23 H 0.145567 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017923 2 C 0.055507 3 C 0.055503 4 C -0.017923 5 C 0.031372 8 C 0.031381 13 C 0.005547 15 C 0.005539 17 C 0.305126 18 C 0.305125 19 O -0.254990 20 O -0.254984 21 O -0.249279 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.9870 Y= -0.0010 Z= -1.6572 Tot= 5.2551 N-N= 4.753957666823D+02 E-N=-8.524018601994D+02 KE=-4.740289070279D+01 1|1|UNPC-CHWS-132|FOpt|RAM1|ZDO|C10H10O3|CK1510|15-Mar-2013|0||# opt a m1||Title Card Required||0,1|C,-2.2747140302,0.6730505217,-0.673503890 4|C,-1.0621911217,1.2896566131,-0.0309457855|C,-1.0630553277,-1.289185 6789,-0.0324189642|C,-2.2751369386,-0.6710274972,-0.6743209271|C,-0.98 45788162,0.7620398534,1.4086209691|H,-0.0547615846,1.1523298453,1.8975 074899|H,-1.8598921298,1.1510352401,1.9875474449|C,-0.985318058,-0.763 3053803,1.4077764796|H,-0.0560450239,-1.1550758252,1.8965067562|H,-1.8 611898188,-1.152083043,1.9860098104|H,-1.0908534711,-2.4068424265,-0.0 474955547|H,-1.0892227897,2.4073538265,-0.0446949333|C,0.1575157694,-0 .7743883803,-0.8100212825|H,0.1404307947,-1.1808300884,-1.8544968423|C ,0.1579292436,0.7749098005,-0.8093713869|H,0.1407186526,1.182262609,-1 .853492256|C,1.4725432239,-1.1432677611,-0.1634821358|C,1.4733113283,1 .1425767791,-0.1628663893|O,2.0067765772,-2.2092631966,0.0940738165|O, 2.0083551638,2.2080747481,0.0950629792|O,2.2036909923,-0.0006827359,0. 176294694|H,-3.0604440667,-1.3151056721,-1.0785822746|H,-3.0596042287, 1.3181171184,-1.0769962775||Version=EM64W-G09RevC.01|State=1-A|HF=-0.1 599088|RMSD=8.029e-009|RMSF=4.551e-005|Dipole=-1.9534153,0.0007795,-0. 677377|PG=C01 [X(C10H10O3)]||@ TO ERR IS HUMAN - AND TO BLAME IT ON A COMPUTER IS EVEN MORE SO. Job cpu time: 0 days 0 hours 0 minutes 52.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 15 16:05:26 2013.