Entering Link 1 = C:\G09W\l1.exe PID= 2924. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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 B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 10-Nov-2011 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\mw1409\Computational Lab\Module3\Diels Alder\2diels_al der_product_endo_opt4.chk -------------------------------------------- # opt freq ram1 scrf=check geom=connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,40=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,70=2,71=1,116=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=700000,70=5,71=1,116=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; ------------- endo prod opt ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.13914 -1.50058 1.32002 O -1.55241 -0.44394 2.28646 C -1.0697 0.80411 1.64509 C -0.39477 0.54939 0.35281 C -0.34314 -0.80242 0.28592 O -1.11542 -2.72926 1.59088 O -0.95314 1.92319 2.20869 H -0.76521 1.31335 -0.34657 H -0.96058 -1.27231 -0.49381 C 1.28865 -0.89609 2.24413 C 1.0397 0.45668 2.25454 C 0.92058 1.06679 0.82177 C 2.11797 0.44731 0.02835 C 1.87875 -1.08961 -0.1777 C 0.88873 -1.53016 0.89444 H 0.99035 2.13446 0.81207 H 2.28616 0.88736 -0.93237 H 1.38821 -1.29196 -1.10685 H 0.78405 -2.59289 0.96194 H 0.93416 1.03049 3.15148 H 1.70491 -1.43958 3.06647 H 2.82473 -1.58937 -0.16139 H 2.96721 0.61741 0.65665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4904 estimate D2E/DX2 ! ! R2 R(1,5) 1.48 estimate D2E/DX2 ! ! R3 R(1,6) 1.2584 estimate D2E/DX2 ! ! R4 R(2,3) 1.4839 estimate D2E/DX2 ! ! R5 R(3,4) 1.48 estimate D2E/DX2 ! ! R6 R(3,7) 1.2584 estimate D2E/DX2 ! ! R7 R(4,5) 1.3544 estimate D2E/DX2 ! ! R8 R(4,8) 1.1 estimate D2E/DX2 ! ! R9 R(4,12) 1.4892 estimate D2E/DX2 ! ! R10 R(5,9) 1.1 estimate D2E/DX2 ! ! R11 R(5,15) 1.5548 estimate D2E/DX2 ! ! R12 R(6,19) 2.0055 estimate D2E/DX2 ! ! R13 R(10,11) 1.3755 estimate D2E/DX2 ! ! R14 R(10,15) 1.5439 estimate D2E/DX2 ! ! R15 R(10,21) 1.07 estimate D2E/DX2 ! ! R16 R(11,12) 1.5618 estimate D2E/DX2 ! ! R17 R(11,20) 1.07 estimate D2E/DX2 ! ! R18 R(12,13) 1.5643 estimate D2E/DX2 ! ! R19 R(12,16) 1.07 estimate D2E/DX2 ! ! R20 R(13,14) 1.569 estimate D2E/DX2 ! ! R21 R(13,17) 1.07 estimate D2E/DX2 ! ! R22 R(13,23) 1.07 estimate D2E/DX2 ! ! R23 R(14,15) 1.5244 estimate D2E/DX2 ! ! R24 R(14,18) 1.07 estimate D2E/DX2 ! ! R25 R(14,22) 1.07 estimate D2E/DX2 ! ! R26 R(15,19) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,5) 105.5321 estimate D2E/DX2 ! ! A2 A(2,1,6) 123.9086 estimate D2E/DX2 ! ! A3 A(5,1,6) 126.9304 estimate D2E/DX2 ! ! A4 A(1,2,3) 103.0503 estimate D2E/DX2 ! ! A5 A(2,3,4) 112.3948 estimate D2E/DX2 ! ! A6 A(2,3,7) 125.7672 estimate D2E/DX2 ! ! A7 A(4,3,7) 120.1241 estimate D2E/DX2 ! ! A8 A(3,4,5) 103.4314 estimate D2E/DX2 ! ! A9 A(3,4,8) 106.3827 estimate D2E/DX2 ! ! A10 A(3,4,12) 93.9013 estimate D2E/DX2 ! ! A11 A(5,4,8) 132.4225 estimate D2E/DX2 ! ! A12 A(5,4,12) 109.186 estimate D2E/DX2 ! ! A13 A(8,4,12) 104.8547 estimate D2E/DX2 ! ! A14 A(1,5,4) 114.5698 estimate D2E/DX2 ! ! A15 A(1,5,9) 89.5349 estimate D2E/DX2 ! ! A16 A(1,5,15) 86.0929 estimate D2E/DX2 ! ! A17 A(4,5,9) 116.1007 estimate D2E/DX2 ! ! A18 A(4,5,15) 118.5562 estimate D2E/DX2 ! ! A19 A(9,5,15) 121.4807 estimate D2E/DX2 ! ! A20 A(11,10,15) 111.3233 estimate D2E/DX2 ! ! A21 A(11,10,21) 124.342 estimate D2E/DX2 ! ! A22 A(15,10,21) 124.3347 estimate D2E/DX2 ! ! A23 A(10,11,12) 113.0196 estimate D2E/DX2 ! ! A24 A(10,11,20) 123.4765 estimate D2E/DX2 ! ! A25 A(12,11,20) 123.5033 estimate D2E/DX2 ! ! A26 A(4,12,11) 102.7401 estimate D2E/DX2 ! ! A27 A(4,12,13) 112.2579 estimate D2E/DX2 ! ! A28 A(4,12,16) 113.6662 estimate D2E/DX2 ! ! A29 A(11,12,13) 104.6092 estimate D2E/DX2 ! ! A30 A(11,12,16) 113.1502 estimate D2E/DX2 ! ! A31 A(13,12,16) 109.916 estimate D2E/DX2 ! ! A32 A(12,13,14) 109.7437 estimate D2E/DX2 ! ! A33 A(12,13,17) 114.3849 estimate D2E/DX2 ! ! A34 A(12,13,23) 104.2844 estimate D2E/DX2 ! ! A35 A(14,13,17) 107.9932 estimate D2E/DX2 ! ! A36 A(14,13,23) 110.7222 estimate D2E/DX2 ! ! A37 A(17,13,23) 109.6995 estimate D2E/DX2 ! ! A38 A(13,14,15) 106.8432 estimate D2E/DX2 ! ! A39 A(13,14,18) 111.6648 estimate D2E/DX2 ! ! A40 A(13,14,22) 108.7067 estimate D2E/DX2 ! ! A41 A(15,14,18) 104.9723 estimate D2E/DX2 ! ! A42 A(15,14,22) 115.3707 estimate D2E/DX2 ! ! A43 A(18,14,22) 109.2818 estimate D2E/DX2 ! ! A44 A(5,15,10) 110.8027 estimate D2E/DX2 ! ! A45 A(5,15,14) 95.9708 estimate D2E/DX2 ! ! A46 A(5,15,19) 114.3345 estimate D2E/DX2 ! ! A47 A(10,15,14) 109.1429 estimate D2E/DX2 ! ! A48 A(10,15,19) 112.2157 estimate D2E/DX2 ! ! A49 A(14,15,19) 113.2627 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 5.5682 estimate D2E/DX2 ! ! D2 D(6,1,2,3) 165.3248 estimate D2E/DX2 ! ! D3 D(2,1,5,4) -10.5183 estimate D2E/DX2 ! ! D4 D(2,1,5,9) -129.2073 estimate D2E/DX2 ! ! D5 D(2,1,5,15) 109.1917 estimate D2E/DX2 ! ! D6 D(6,1,5,4) -169.4649 estimate D2E/DX2 ! ! D7 D(6,1,5,9) 71.846 estimate D2E/DX2 ! ! D8 D(6,1,5,15) -49.7549 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0556 estimate D2E/DX2 ! ! D10 D(1,2,3,7) -164.9204 estimate D2E/DX2 ! ! D11 D(2,3,4,5) -6.1202 estimate D2E/DX2 ! ! D12 D(2,3,4,8) 136.358 estimate D2E/DX2 ! ! D13 D(2,3,4,12) -116.9105 estimate D2E/DX2 ! ! D14 D(7,3,4,5) 159.8057 estimate D2E/DX2 ! ! D15 D(7,3,4,8) -57.7162 estimate D2E/DX2 ! ! D16 D(7,3,4,12) 49.0154 estimate D2E/DX2 ! ! D17 D(3,4,5,1) 10.1424 estimate D2E/DX2 ! ! D18 D(3,4,5,9) 112.5019 estimate D2E/DX2 ! ! D19 D(3,4,5,15) -89.2688 estimate D2E/DX2 ! ! D20 D(8,4,5,1) -117.5244 estimate D2E/DX2 ! ! D21 D(8,4,5,9) -15.1648 estimate D2E/DX2 ! ! D22 D(8,4,5,15) 143.0644 estimate D2E/DX2 ! ! D23 D(12,4,5,1) 109.1846 estimate D2E/DX2 ! ! D24 D(12,4,5,9) -148.4558 estimate D2E/DX2 ! ! D25 D(12,4,5,15) 9.7734 estimate D2E/DX2 ! ! D26 D(3,4,12,11) 42.8 estimate D2E/DX2 ! ! D27 D(3,4,12,13) 154.6356 estimate D2E/DX2 ! ! D28 D(3,4,12,16) -79.827 estimate D2E/DX2 ! ! D29 D(5,4,12,11) -62.8787 estimate D2E/DX2 ! ! D30 D(5,4,12,13) 48.9569 estimate D2E/DX2 ! ! D31 D(5,4,12,16) 174.4944 estimate D2E/DX2 ! ! D32 D(8,4,12,11) 150.8936 estimate D2E/DX2 ! ! D33 D(8,4,12,13) -97.2708 estimate D2E/DX2 ! ! D34 D(8,4,12,16) 28.2666 estimate D2E/DX2 ! ! D35 D(1,5,15,10) -74.2238 estimate D2E/DX2 ! ! D36 D(1,5,15,14) 172.6696 estimate D2E/DX2 ! ! D37 D(1,5,15,19) 53.7801 estimate D2E/DX2 ! ! D38 D(4,5,15,10) 41.7094 estimate D2E/DX2 ! ! D39 D(4,5,15,14) -71.3972 estimate D2E/DX2 ! ! D40 D(4,5,15,19) 169.7133 estimate D2E/DX2 ! ! D41 D(9,5,15,10) -161.2796 estimate D2E/DX2 ! ! D42 D(9,5,15,14) 85.6138 estimate D2E/DX2 ! ! D43 D(9,5,15,19) -33.2757 estimate D2E/DX2 ! ! D44 D(15,10,11,12) -20.4195 estimate D2E/DX2 ! ! D45 D(15,10,11,20) 159.3161 estimate D2E/DX2 ! ! D46 D(21,10,11,12) 159.6564 estimate D2E/DX2 ! ! D47 D(21,10,11,20) -20.608 estimate D2E/DX2 ! ! D48 D(11,10,15,5) -33.0519 estimate D2E/DX2 ! ! D49 D(11,10,15,14) 71.4059 estimate D2E/DX2 ! ! D50 D(11,10,15,19) -162.1986 estimate D2E/DX2 ! ! D51 D(21,10,15,5) 146.8722 estimate D2E/DX2 ! ! D52 D(21,10,15,14) -108.67 estimate D2E/DX2 ! ! D53 D(21,10,15,19) 17.7255 estimate D2E/DX2 ! ! D54 D(10,11,12,4) 72.4668 estimate D2E/DX2 ! ! D55 D(10,11,12,13) -44.936 estimate D2E/DX2 ! ! D56 D(10,11,12,16) -164.5596 estimate D2E/DX2 ! ! D57 D(20,11,12,4) -107.2687 estimate D2E/DX2 ! ! D58 D(20,11,12,13) 135.3284 estimate D2E/DX2 ! ! D59 D(20,11,12,16) 15.7048 estimate D2E/DX2 ! ! D60 D(4,12,13,14) -42.2984 estimate D2E/DX2 ! ! D61 D(4,12,13,17) 79.238 estimate D2E/DX2 ! ! D62 D(4,12,13,23) -160.9389 estimate D2E/DX2 ! ! D63 D(11,12,13,14) 68.3678 estimate D2E/DX2 ! ! D64 D(11,12,13,17) -170.0959 estimate D2E/DX2 ! ! D65 D(11,12,13,23) -50.2728 estimate D2E/DX2 ! ! D66 D(16,12,13,14) -169.8589 estimate D2E/DX2 ! ! D67 D(16,12,13,17) -48.3226 estimate D2E/DX2 ! ! D68 D(16,12,13,23) 71.5005 estimate D2E/DX2 ! ! D69 D(12,13,14,15) -21.6477 estimate D2E/DX2 ! ! D70 D(12,13,14,18) 92.6017 estimate D2E/DX2 ! ! D71 D(12,13,14,22) -146.7584 estimate D2E/DX2 ! ! D72 D(17,13,14,15) -146.9422 estimate D2E/DX2 ! ! D73 D(17,13,14,18) -32.6927 estimate D2E/DX2 ! ! D74 D(17,13,14,22) 87.9471 estimate D2E/DX2 ! ! D75 D(23,13,14,15) 92.9383 estimate D2E/DX2 ! ! D76 D(23,13,14,18) -152.8123 estimate D2E/DX2 ! ! D77 D(23,13,14,22) -32.1724 estimate D2E/DX2 ! ! D78 D(13,14,15,5) 70.5843 estimate D2E/DX2 ! ! D79 D(13,14,15,10) -43.8906 estimate D2E/DX2 ! ! D80 D(13,14,15,19) -169.6842 estimate D2E/DX2 ! ! D81 D(18,14,15,5) -48.1169 estimate D2E/DX2 ! ! D82 D(18,14,15,10) -162.5918 estimate D2E/DX2 ! ! D83 D(18,14,15,19) 71.6146 estimate D2E/DX2 ! ! D84 D(22,14,15,5) -168.4564 estimate D2E/DX2 ! ! D85 D(22,14,15,10) 77.0687 estimate D2E/DX2 ! ! D86 D(22,14,15,19) -48.7249 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 -1.139137 -1.500582 1.320021 2 8 0 -1.552409 -0.443945 2.286465 3 6 0 -1.069704 0.804108 1.645092 4 6 0 -0.394771 0.549388 0.352814 5 6 0 -0.343142 -0.802422 0.285919 6 8 0 -1.115421 -2.729257 1.590881 7 8 0 -0.953137 1.923186 2.208694 8 1 0 -0.765211 1.313349 -0.346570 9 1 0 -0.960581 -1.272309 -0.493809 10 6 0 1.288651 -0.896089 2.244134 11 6 0 1.039701 0.456676 2.254538 12 6 0 0.920583 1.066786 0.821773 13 6 0 2.117969 0.447311 0.028347 14 6 0 1.878750 -1.089606 -0.177698 15 6 0 0.888725 -1.530165 0.894443 16 1 0 0.990349 2.134465 0.812069 17 1 0 2.286163 0.887360 -0.932365 18 1 0 1.388214 -1.291955 -1.106853 19 1 0 0.784053 -2.592891 0.961944 20 1 0 0.934160 1.030491 3.151476 21 1 0 1.704909 -1.439583 3.066475 22 1 0 2.824725 -1.589372 -0.161388 23 1 0 2.967206 0.617408 0.656650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.490399 0.000000 3 C 2.328538 1.483913 0.000000 4 C 2.385780 2.462893 1.480000 0.000000 5 C 1.480000 2.364955 2.226248 1.354448 0.000000 6 O 1.258400 2.428466 3.534077 3.577941 2.451945 7 O 3.542107 2.443048 1.258400 2.375581 3.390884 8 H 3.291740 3.261999 2.078163 1.100000 2.248260 9 H 1.836837 2.960805 2.983004 2.086981 1.100000 10 C 2.667124 2.877125 2.968393 2.915546 2.550712 11 C 3.074332 2.744298 2.222998 2.383875 2.715335 12 C 3.328975 3.247048 2.169815 1.489222 2.319068 13 C 4.008921 4.400580 3.591995 2.535658 2.772228 14 C 3.394069 4.273386 3.949949 2.852480 2.287843 15 C 2.072249 3.012762 3.138112 2.503051 1.554802 16 H 4.243382 3.909943 2.589902 2.154517 3.268078 17 H 4.744279 5.183423 4.232264 2.992210 3.354523 18 H 3.510091 4.569572 4.243588 2.949611 2.275314 19 H 2.240539 3.439677 3.929721 3.410950 2.221116 20 H 3.749549 3.017487 2.517124 3.135288 3.633522 21 H 3.338026 3.494257 3.840957 3.965932 3.511691 22 H 4.232571 5.144248 4.915149 3.899212 3.294656 23 H 4.667761 4.920333 4.160350 3.376364 3.621017 6 7 8 9 10 6 O 0.000000 7 O 4.696090 0.000000 8 H 4.496557 2.633742 0.000000 9 H 2.548059 4.185064 2.597205 0.000000 10 C 3.093026 3.602108 3.976395 3.563274 0.000000 11 C 3.903225 2.474703 3.279841 3.813650 1.375521 12 C 4.375704 2.483506 2.065846 3.277331 2.451828 13 C 4.794467 4.045221 3.033696 3.564717 2.720699 14 C 3.844658 4.774031 3.576764 2.862710 2.500188 15 C 2.437099 4.128601 3.515848 2.326729 1.543910 16 H 5.356921 2.402569 2.258023 4.137336 3.365123 17 H 5.569332 4.629499 3.136161 3.924009 3.777018 18 H 3.951176 5.178022 3.464517 2.427560 3.375758 19 H 2.005532 4.996716 4.401265 2.628098 2.185811 20 H 4.557625 2.290771 3.899256 4.709674 2.158852 21 H 3.434371 4.371408 5.032793 4.450667 1.070000 22 H 4.460329 5.676935 4.620359 3.813079 2.937125 23 H 5.361045 4.413953 3.927049 4.508003 2.761942 11 12 13 14 15 11 C 0.000000 12 C 1.561806 0.000000 13 C 2.473595 1.564291 0.000000 14 C 3.001794 2.562626 1.569011 0.000000 15 C 2.412507 2.598162 2.484265 1.524378 0.000000 16 H 2.213171 1.070000 2.175370 3.487625 3.666964 17 H 3.448986 2.230247 1.070000 2.154971 3.336838 18 H 3.805013 3.082521 2.201425 1.070000 2.076396 19 H 3.322050 3.664904 3.448734 2.181058 1.070000 20 H 1.070000 2.330025 3.390492 4.058382 3.413681 21 H 2.167381 3.454813 3.600168 3.267624 2.322086 22 H 3.634463 3.412849 2.164159 1.070000 2.205988 23 H 2.508855 2.101873 1.070000 2.189696 2.998115 16 17 18 19 20 16 H 0.000000 17 H 2.505485 0.000000 18 H 3.947267 2.363509 0.000000 19 H 4.734228 4.237557 2.517412 0.000000 20 H 2.587419 4.304202 4.871682 4.236211 0.000000 21 H 4.285645 4.662964 4.187930 2.570437 2.588927 22 H 4.263744 2.649274 1.745258 2.536389 4.627417 23 H 2.496714 1.749760 3.041188 3.894275 3.244698 21 22 23 21 H 0.000000 22 H 3.419872 0.000000 23 H 3.410551 2.357830 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.334967 -1.120888 -0.335637 2 8 0 -2.020037 0.099718 0.176311 3 6 0 -1.159556 1.200996 -0.322444 4 6 0 -0.003727 0.704533 -1.102178 5 6 0 -0.081499 -0.640029 -0.958527 6 8 0 -1.577309 -2.285853 0.073872 7 8 0 -1.186178 2.393919 0.077302 8 1 0 0.074958 1.352928 -1.987272 9 1 0 -0.324656 -1.210532 -1.867043 10 6 0 0.455854 -0.464777 1.528774 11 6 0 0.385289 0.878936 1.243267 12 6 0 1.002590 1.241625 -0.144766 13 6 0 2.350758 0.449903 -0.196017 14 6 0 2.058586 -1.089051 -0.285743 15 6 0 0.645807 -1.302138 0.245651 16 1 0 1.190105 2.288620 -0.261123 17 1 0 2.987189 0.713791 -1.014686 18 1 0 2.026008 -1.426428 -1.300640 19 1 0 0.401698 -2.333084 0.395519 20 1 0 -0.051386 1.600166 1.902086 21 1 0 0.386665 -0.877037 2.513738 22 1 0 2.829373 -1.615746 0.237115 23 1 0 2.833443 0.690384 0.728149 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2387083 1.1670631 0.7858071 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 489.2492827881 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = 0.706515718933E-01 A.U. after 15 cycles Convg = 0.7799D-08 -V/T = 1.0015 ********************************************************************** 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 -- -1.66183 -1.44919 -1.41269 -1.35379 -1.24547 Alpha occ. eigenvalues -- -1.21308 -1.17121 -0.97627 -0.89627 -0.85247 Alpha occ. eigenvalues -- -0.83473 -0.81946 -0.71409 -0.66664 -0.66173 Alpha occ. eigenvalues -- -0.64364 -0.62866 -0.60004 -0.59412 -0.56451 Alpha occ. eigenvalues -- -0.55066 -0.53707 -0.52909 -0.52110 -0.50838 Alpha occ. eigenvalues -- -0.49671 -0.47989 -0.45374 -0.44683 -0.44093 Alpha occ. eigenvalues -- -0.43041 -0.42479 -0.40923 -0.37016 Alpha virt. eigenvalues -- -0.00536 0.00654 0.01717 0.04908 0.06334 Alpha virt. eigenvalues -- 0.08090 0.08336 0.10293 0.11252 0.11535 Alpha virt. eigenvalues -- 0.12224 0.12535 0.13151 0.13429 0.13567 Alpha virt. eigenvalues -- 0.14230 0.15434 0.15531 0.16173 0.16432 Alpha virt. eigenvalues -- 0.16842 0.17017 0.17173 0.17683 0.18326 Alpha virt. eigenvalues -- 0.19280 0.20790 0.21345 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.704173 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.245909 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.696812 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.123897 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.134747 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.275635 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.286307 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.831333 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849088 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.155842 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.207575 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.080447 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.156312 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.157572 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.086141 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.864762 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.908035 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.914695 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.843665 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.829958 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.836799 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.905823 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.904474 Mulliken atomic charges: 1 1 C 0.295827 2 O -0.245909 3 C 0.303188 4 C -0.123897 5 C -0.134747 6 O -0.275635 7 O -0.286307 8 H 0.168667 9 H 0.150912 10 C -0.155842 11 C -0.207575 12 C -0.080447 13 C -0.156312 14 C -0.157572 15 C -0.086141 16 H 0.135238 17 H 0.091965 18 H 0.085305 19 H 0.156335 20 H 0.170042 21 H 0.163201 22 H 0.094177 23 H 0.095526 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.295827 2 O -0.245909 3 C 0.303188 4 C 0.044770 5 C 0.016165 6 O -0.275635 7 O -0.286307 10 C 0.007359 11 C -0.037534 12 C 0.054791 13 C 0.031180 14 C 0.021910 15 C 0.070194 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.5923 Y= -0.3001 Z= -2.1573 Tot= 4.2010 N-N= 4.892492827881D+02 E-N=-8.796596806516D+02 KE=-4.757978613191D+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 -0.061694687 -0.019371656 0.109605978 2 8 0.015045892 0.012638228 -0.053771081 3 6 -0.079498358 0.031892643 0.094529461 4 6 -0.007193871 0.141770768 -0.002322912 5 6 -0.044793968 -0.192595742 -0.024824918 6 8 -0.047930256 0.072389873 0.002584345 7 8 -0.052207464 -0.058449232 -0.002063822 8 1 -0.013109761 -0.008118576 -0.029235638 9 1 0.017161220 -0.007771278 -0.046194384 10 6 -0.026842130 0.040596089 -0.040176975 11 6 0.058356844 -0.042463629 -0.021161560 12 6 0.100531937 -0.030069076 0.013896301 13 6 -0.044340327 -0.031453721 0.010381513 14 6 0.016067639 0.041385187 0.030237599 15 6 0.099121605 0.051872956 -0.016885559 16 1 0.002505503 0.032772209 0.002726641 17 1 -0.000241063 0.017579510 -0.027281063 18 1 -0.007316352 -0.003909763 -0.038746235 19 1 0.009239855 -0.034759078 -0.002594077 20 1 0.009091056 0.015092586 0.011168098 21 1 -0.002172610 -0.014019758 0.009140025 22 1 0.027942239 -0.017249045 0.004349435 23 1 0.032277057 0.002240505 0.016638826 ------------------------------------------------------------------- Cartesian Forces: Max 0.192595742 RMS 0.048249658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.135711925 RMS 0.029069092 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 --- 0.00502 0.00766 0.00834 0.01108 0.01253 Eigenvalues --- 0.01448 0.01532 0.01760 0.02103 0.02729 Eigenvalues --- 0.03436 0.03783 0.04089 0.04177 0.04603 Eigenvalues --- 0.04907 0.05090 0.05325 0.05500 0.05687 Eigenvalues --- 0.07114 0.07328 0.07573 0.07729 0.07767 Eigenvalues --- 0.08211 0.08580 0.09769 0.10390 0.10685 Eigenvalues --- 0.11885 0.13457 0.15817 0.16000 0.16000 Eigenvalues --- 0.18782 0.22236 0.22947 0.24020 0.24242 Eigenvalues --- 0.25004 0.25127 0.26669 0.28556 0.30010 Eigenvalues --- 0.30734 0.31453 0.33682 0.33682 0.33865 Eigenvalues --- 0.34190 0.37178 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.42967 Eigenvalues --- 0.47572 0.80110 0.80209 RFO step: Lambda=-2.62231260D-01 EMin= 5.01999821D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.488 Iteration 1 RMS(Cart)= 0.06615367 RMS(Int)= 0.00189651 Iteration 2 RMS(Cart)= 0.00213974 RMS(Int)= 0.00040439 Iteration 3 RMS(Cart)= 0.00000576 RMS(Int)= 0.00040437 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040437 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81645 -0.04456 0.00000 -0.04267 -0.04244 2.77401 R2 2.79679 0.04351 0.00000 0.04377 0.04374 2.84053 R3 2.37803 -0.07948 0.00000 -0.03596 -0.03600 2.34203 R4 2.80419 -0.04538 0.00000 -0.04379 -0.04386 2.76033 R5 2.79679 0.12297 0.00000 0.10021 0.09995 2.89674 R6 2.37803 -0.05774 0.00000 -0.02645 -0.02645 2.35158 R7 2.55954 0.13571 0.00000 0.09733 0.09747 2.65701 R8 2.07870 0.01736 0.00000 0.01413 0.01413 2.09283 R9 2.81422 0.11993 0.00000 0.10593 0.10615 2.92037 R10 2.07870 0.02643 0.00000 0.02151 0.02151 2.10021 R11 2.93815 0.02307 0.00000 0.02776 0.02757 2.96572 R12 3.78991 0.07287 0.00000 0.10313 0.10349 3.89339 R13 2.59936 -0.02145 0.00000 -0.01778 -0.01797 2.58138 R14 2.91757 -0.01833 0.00000 -0.01882 -0.01887 2.89870 R15 2.02201 0.01330 0.00000 0.01022 0.01022 2.03223 R16 2.95139 -0.00584 0.00000 -0.00874 -0.00891 2.94248 R17 2.02201 0.01656 0.00000 0.01272 0.01272 2.03473 R18 2.95608 -0.00091 0.00000 -0.00111 -0.00116 2.95492 R19 2.02201 0.03284 0.00000 0.02523 0.02523 2.04724 R20 2.96500 -0.00931 0.00000 -0.01556 -0.01563 2.94937 R21 2.02201 0.03169 0.00000 0.02435 0.02435 2.04635 R22 2.02201 0.03574 0.00000 0.02746 0.02746 2.04947 R23 2.88066 0.02663 0.00000 0.01932 0.01932 2.89998 R24 2.02201 0.03774 0.00000 0.02900 0.02900 2.05100 R25 2.02201 0.03283 0.00000 0.02522 0.02522 2.04723 R26 2.02201 0.04657 0.00000 0.03462 0.03469 2.05670 A1 1.84188 0.03845 0.00000 0.03848 0.03860 1.88048 A2 2.16261 0.00174 0.00000 -0.00370 -0.00358 2.15903 A3 2.21535 -0.03640 0.00000 -0.02678 -0.02720 2.18815 A4 1.79857 0.03845 0.00000 0.02589 0.02541 1.82398 A5 1.96166 -0.00246 0.00000 0.00188 0.00092 1.96258 A6 2.19505 -0.05165 0.00000 -0.04966 -0.04966 2.14539 A7 2.09656 0.05694 0.00000 0.05367 0.05413 2.15069 A8 1.80522 -0.02440 0.00000 -0.01549 -0.01487 1.79035 A9 1.85673 -0.00671 0.00000 -0.01393 -0.01539 1.84134 A10 1.63889 0.07964 0.00000 0.09542 0.09523 1.73411 A11 2.31121 0.00192 0.00000 -0.01218 -0.01295 2.29826 A12 1.90566 -0.04087 0.00000 -0.03436 -0.03397 1.87168 A13 1.83006 0.02010 0.00000 0.02024 0.01965 1.84971 A14 1.99962 -0.04520 0.00000 -0.04324 -0.04325 1.95637 A15 1.56268 0.00289 0.00000 0.00651 0.00723 1.56990 A16 1.50260 0.05092 0.00000 0.05679 0.05732 1.55992 A17 2.02634 0.02481 0.00000 0.02498 0.02472 2.05106 A18 2.06920 -0.01525 0.00000 -0.01473 -0.01434 2.05486 A19 2.12024 -0.01519 0.00000 -0.02089 -0.02143 2.09881 A20 1.94296 0.02446 0.00000 0.02070 0.02037 1.96332 A21 2.17018 -0.00509 0.00000 -0.00211 -0.00197 2.16821 A22 2.17005 -0.01936 0.00000 -0.01858 -0.01844 2.15161 A23 1.97256 0.00654 0.00000 0.00348 0.00334 1.97590 A24 2.15507 0.00171 0.00000 0.00401 0.00404 2.15911 A25 2.15554 -0.00828 0.00000 -0.00754 -0.00751 2.14803 A26 1.79315 0.02055 0.00000 0.02604 0.02592 1.81908 A27 1.95927 0.00840 0.00000 0.00845 0.00846 1.96773 A28 1.98385 -0.00767 0.00000 -0.00491 -0.00476 1.97909 A29 1.82578 -0.02920 0.00000 -0.02943 -0.02936 1.79642 A30 1.97484 0.00477 0.00000 0.00337 0.00308 1.97793 A31 1.91840 0.00247 0.00000 -0.00371 -0.00379 1.91460 A32 1.91539 0.02120 0.00000 0.01787 0.01754 1.93293 A33 1.99639 -0.00604 0.00000 -0.00578 -0.00571 1.99068 A34 1.82011 -0.00676 0.00000 -0.00468 -0.00456 1.81554 A35 1.88484 -0.00020 0.00000 0.00037 0.00039 1.88523 A36 1.93247 -0.01227 0.00000 -0.01013 -0.00995 1.92252 A37 1.91462 0.00337 0.00000 0.00176 0.00168 1.91630 A38 1.86477 -0.00290 0.00000 -0.00429 -0.00440 1.86036 A39 1.94892 0.00126 0.00000 -0.00407 -0.00413 1.94479 A40 1.89729 -0.00186 0.00000 0.00284 0.00297 1.90026 A41 1.83211 0.00276 0.00000 0.00574 0.00575 1.83786 A42 2.01360 0.00259 0.00000 0.00189 0.00194 2.01554 A43 1.90733 -0.00164 0.00000 -0.00239 -0.00241 1.90491 A44 1.93387 0.02518 0.00000 0.02443 0.02451 1.95838 A45 1.67501 0.01525 0.00000 0.01627 0.01618 1.69118 A46 1.99551 -0.04019 0.00000 -0.04307 -0.04293 1.95258 A47 1.90490 -0.02769 0.00000 -0.02356 -0.02351 1.88139 A48 1.95853 0.00725 0.00000 0.00515 0.00520 1.96373 A49 1.97681 0.02106 0.00000 0.02246 0.02277 1.99958 D1 0.09718 -0.01175 0.00000 -0.01856 -0.01950 0.07768 D2 2.88546 -0.00867 0.00000 -0.00190 -0.00237 2.88310 D3 -0.18358 0.02722 0.00000 0.04026 0.04045 -0.14313 D4 -2.25509 0.00868 0.00000 0.01920 0.01957 -2.23552 D5 1.90576 0.02680 0.00000 0.04364 0.04305 1.94881 D6 -2.95772 0.01301 0.00000 0.01609 0.01626 -2.94146 D7 1.25395 -0.00552 0.00000 -0.00498 -0.00462 1.24933 D8 -0.86839 0.01260 0.00000 0.01947 0.01886 -0.84952 D9 0.00097 0.00451 0.00000 0.00260 0.00227 0.00324 D10 -2.87840 -0.01742 0.00000 -0.03198 -0.03042 -2.90882 D11 -0.10682 0.01104 0.00000 0.01973 0.02050 -0.08632 D12 2.37990 -0.01103 0.00000 -0.01918 -0.01824 2.36166 D13 -2.04047 0.03518 0.00000 0.03119 0.03163 -2.00884 D14 2.78914 0.01391 0.00000 0.03525 0.03580 2.82494 D15 -1.00734 -0.00816 0.00000 -0.00366 -0.00293 -1.01027 D16 0.85548 0.03805 0.00000 0.04671 0.04693 0.90241 D17 0.17702 -0.02916 0.00000 -0.04241 -0.04172 0.13530 D18 1.96353 -0.03846 0.00000 -0.04589 -0.04548 1.91805 D19 -1.55803 -0.05682 0.00000 -0.07902 -0.07897 -1.63701 D20 -2.05119 0.01289 0.00000 0.01411 0.01488 -2.03631 D21 -0.26468 0.00360 0.00000 0.01062 0.01111 -0.25357 D22 2.49694 -0.01477 0.00000 -0.02250 -0.02238 2.47456 D23 1.90563 0.03676 0.00000 0.04628 0.04662 1.95225 D24 -2.59104 0.02746 0.00000 0.04279 0.04285 -2.54819 D25 0.17058 0.00909 0.00000 0.00966 0.00936 0.17994 D26 0.74700 0.00689 0.00000 0.02058 0.01929 0.76629 D27 2.69890 -0.01248 0.00000 0.00387 0.00272 2.70162 D28 -1.39324 -0.00839 0.00000 0.00184 0.00067 -1.39257 D29 -1.09744 0.00962 0.00000 0.00666 0.00681 -1.09063 D30 0.85446 -0.00975 0.00000 -0.01005 -0.00976 0.84470 D31 3.04550 -0.00566 0.00000 -0.01209 -0.01182 3.03368 D32 2.63359 0.02705 0.00000 0.03796 0.03868 2.67227 D33 -1.69770 0.00768 0.00000 0.02125 0.02211 -1.67559 D34 0.49335 0.01177 0.00000 0.01921 0.02005 0.51340 D35 -1.29545 0.00387 0.00000 0.00102 0.00097 -1.29448 D36 3.01365 0.02053 0.00000 0.01286 0.01240 3.02605 D37 0.93864 0.00222 0.00000 -0.00659 -0.00681 0.93183 D38 0.72797 -0.02205 0.00000 -0.01918 -0.01907 0.70890 D39 -1.24612 -0.00538 0.00000 -0.00734 -0.00764 -1.25375 D40 2.96206 -0.02370 0.00000 -0.02679 -0.02685 2.93521 D41 -2.81486 -0.03245 0.00000 -0.04375 -0.04304 -2.85790 D42 1.49424 -0.01579 0.00000 -0.03191 -0.03161 1.46263 D43 -0.58077 -0.03410 0.00000 -0.05136 -0.05082 -0.63159 D44 -0.35639 0.01431 0.00000 0.02692 0.02720 -0.32919 D45 2.78059 0.00827 0.00000 0.01432 0.01424 2.79483 D46 2.78653 0.00699 0.00000 0.01662 0.01704 2.80357 D47 -0.35968 0.00096 0.00000 0.00401 0.00408 -0.35560 D48 -0.57686 -0.02340 0.00000 -0.02820 -0.02756 -0.60443 D49 1.24627 -0.00751 0.00000 -0.00948 -0.00934 1.23693 D50 -2.83090 0.00415 0.00000 0.00563 0.00612 -2.82478 D51 2.56340 -0.01607 0.00000 -0.01788 -0.01750 2.54590 D52 -1.89665 -0.00018 0.00000 0.00084 0.00072 -1.89593 D53 0.30937 0.01148 0.00000 0.01594 0.01618 0.32554 D54 1.26478 -0.00964 0.00000 -0.01954 -0.02009 1.24470 D55 -0.78428 -0.01597 0.00000 -0.02809 -0.02814 -0.81242 D56 -2.87211 -0.00288 0.00000 -0.00658 -0.00676 -2.87887 D57 -1.87219 -0.00363 0.00000 -0.00696 -0.00726 -1.87945 D58 2.36193 -0.00997 0.00000 -0.01552 -0.01531 2.34662 D59 0.27410 0.00312 0.00000 0.00599 0.00607 0.28017 D60 -0.73825 -0.01357 0.00000 -0.01302 -0.01275 -0.75100 D61 1.38296 -0.00211 0.00000 -0.00314 -0.00302 1.37995 D62 -2.80891 -0.00583 0.00000 -0.00730 -0.00710 -2.81601 D63 1.19324 -0.00166 0.00000 0.00518 0.00513 1.19837 D64 -2.96873 0.00980 0.00000 0.01505 0.01487 -2.95387 D65 -0.87743 0.00608 0.00000 0.01090 0.01078 -0.86664 D66 -2.96460 -0.01183 0.00000 -0.01008 -0.00992 -2.97452 D67 -0.84339 -0.00037 0.00000 -0.00020 -0.00018 -0.84357 D68 1.24792 -0.00409 0.00000 -0.00436 -0.00427 1.24365 D69 -0.37782 0.00800 0.00000 0.01014 0.01022 -0.36760 D70 1.61621 0.01027 0.00000 0.01245 0.01246 1.62866 D71 -2.56142 0.00779 0.00000 0.00880 0.00882 -2.55260 D72 -2.56462 0.00184 0.00000 0.00545 0.00552 -2.55910 D73 -0.57060 0.00411 0.00000 0.00776 0.00776 -0.56283 D74 1.53497 0.00164 0.00000 0.00410 0.00412 1.53909 D75 1.62208 0.00515 0.00000 0.00909 0.00910 1.63118 D76 -2.66708 0.00741 0.00000 0.01140 0.01134 -2.65574 D77 -0.56152 0.00494 0.00000 0.00774 0.00770 -0.55381 D78 1.23193 0.02362 0.00000 0.01848 0.01815 1.25007 D79 -0.76604 -0.00289 0.00000 -0.00877 -0.00880 -0.77484 D80 -2.96155 -0.00636 0.00000 -0.01374 -0.01380 -2.97534 D81 -0.83980 0.02218 0.00000 0.02234 0.02213 -0.81766 D82 -2.83776 -0.00433 0.00000 -0.00491 -0.00482 -2.84258 D83 1.24991 -0.00780 0.00000 -0.00988 -0.00981 1.24010 D84 -2.94012 0.02076 0.00000 0.02017 0.01993 -2.92019 D85 1.34510 -0.00575 0.00000 -0.00709 -0.00702 1.33808 D86 -0.85041 -0.00922 0.00000 -0.01205 -0.01201 -0.86242 Item Value Threshold Converged? Maximum Force 0.135712 0.000450 NO RMS Force 0.029069 0.000300 NO Maximum Displacement 0.505376 0.001800 NO RMS Displacement 0.066160 0.001200 NO Predicted change in Energy=-1.140813D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.205425 -1.483403 1.336454 2 8 0 -1.692582 -0.436286 2.242585 3 6 0 -1.211157 0.810564 1.653306 4 6 0 -0.415655 0.579544 0.363517 5 6 0 -0.351438 -0.823115 0.290427 6 8 0 -1.180344 -2.687800 1.627638 7 8 0 -1.220571 1.894976 2.263636 8 1 0 -0.786738 1.338110 -0.352990 9 1 0 -0.942710 -1.323363 -0.506644 10 6 0 1.348293 -0.892218 2.224790 11 6 0 1.142093 0.457926 2.248738 12 6 0 0.970627 1.077776 0.830667 13 6 0 2.146774 0.436563 0.024065 14 6 0 1.907032 -1.091763 -0.182449 15 6 0 0.910774 -1.529195 0.899739 16 1 0 1.065972 2.156870 0.819780 17 1 0 2.310927 0.884204 -0.948205 18 1 0 1.410228 -1.291184 -1.126584 19 1 0 0.773841 -2.605906 0.980126 20 1 0 1.085690 1.037818 3.154220 21 1 0 1.776840 -1.453191 3.036060 22 1 0 2.862927 -1.601405 -0.169392 23 1 0 3.015249 0.596833 0.653570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.467940 0.000000 3 C 2.315753 1.460704 0.000000 4 C 2.413730 2.488644 1.532889 0.000000 5 C 1.503146 2.399839 2.294660 1.406029 0.000000 6 O 1.239351 2.389532 3.498594 3.585846 2.439727 7 O 3.503333 2.378659 1.244404 2.447183 3.469433 8 H 3.315186 3.272010 2.117465 1.107479 2.296599 9 H 1.868594 2.984539 3.048129 2.157782 1.111383 10 C 2.767692 3.074916 3.126794 2.956675 2.575970 11 C 3.179916 2.972379 2.452892 2.448556 2.776091 12 C 3.398627 3.373215 2.346981 1.545394 2.377625 13 C 4.079935 4.519331 3.751000 2.588766 2.810480 14 C 3.485376 4.389495 4.088025 2.913112 2.323030 15 C 2.161277 3.126523 3.247295 2.548279 1.569391 16 H 4.321780 4.044558 2.773557 2.211640 3.342091 17 H 4.815596 5.287052 4.379310 3.041000 3.396665 18 H 3.597936 4.659354 4.360824 3.008965 2.308782 19 H 2.303146 3.519133 4.008199 3.455749 2.218171 20 H 3.861352 3.274577 2.753160 3.201886 3.705364 21 H 3.432707 3.701430 3.995587 4.010178 3.530589 22 H 4.339699 5.284676 5.073261 3.973617 3.339058 23 H 4.754766 5.075034 4.348293 3.443186 3.671880 6 7 8 9 10 6 O 0.000000 7 O 4.626872 0.000000 8 H 4.503973 2.710173 0.000000 9 H 2.544272 4.255510 2.670464 0.000000 10 C 3.158276 3.790648 4.022147 3.591004 0.000000 11 C 3.959176 2.765414 3.356203 3.887355 1.366009 12 C 4.409241 2.742729 2.134749 3.348840 2.442761 13 C 4.837644 4.299030 3.091998 3.594983 2.691918 14 C 3.918628 4.968485 3.631772 2.877460 2.479276 15 C 2.498995 4.257674 3.559820 2.335741 1.533924 16 H 5.400870 2.716907 2.340575 4.231575 3.369079 17 H 5.619890 4.879452 3.186823 3.956575 3.761680 18 H 4.030799 5.344745 3.512591 2.433450 3.375606 19 H 2.060296 5.087535 4.446108 2.608055 2.194518 20 H 4.620129 2.616619 3.987064 4.805362 2.158203 21 H 3.500407 4.559751 5.084187 4.468060 1.075408 22 H 4.556052 5.900784 4.689831 3.830656 2.920474 23 H 5.416698 4.713773 4.002219 4.549581 2.732169 11 12 13 14 15 11 C 0.000000 12 C 1.557093 0.000000 13 C 2.441108 1.563676 0.000000 14 C 2.982841 2.571023 1.560738 0.000000 15 C 2.412873 2.608572 2.481673 1.534604 0.000000 16 H 2.221289 1.083353 2.181915 3.502208 3.690197 17 H 3.430499 2.235679 1.082884 2.157304 3.346613 18 H 3.811047 3.104199 2.202635 1.085345 2.100497 19 H 3.336474 3.691961 3.472120 2.219985 1.088357 20 H 1.076733 2.326743 3.359357 4.042657 3.420940 21 H 2.162209 3.452467 3.574931 3.241355 2.306450 22 H 3.612404 3.429129 2.168782 1.083347 2.226916 23 H 2.464258 2.107877 1.084533 2.185961 3.001567 16 17 18 19 20 16 H 0.000000 17 H 2.509055 0.000000 18 H 3.974408 2.361227 0.000000 19 H 4.774420 4.273402 2.563534 0.000000 20 H 2.588875 4.284237 4.884143 4.254487 0.000000 21 H 4.295319 4.650057 4.181896 2.561566 2.587813 22 H 4.281605 2.662613 1.767142 2.587411 4.601137 23 H 2.502203 1.773227 3.051171 3.922765 3.189187 21 22 23 21 H 0.000000 22 H 3.387694 0.000000 23 H 3.378241 2.352173 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.218488 1.278986 -0.299728 2 8 0 2.081156 0.188711 0.171391 3 6 0 1.425476 -1.027496 -0.302507 4 6 0 0.140618 -0.732932 -1.084889 5 6 0 0.012136 0.660622 -0.949181 6 8 0 1.289728 2.442796 0.120344 7 8 0 1.730430 -2.163015 0.105097 8 1 0 0.182475 -1.385041 -1.979042 9 1 0 0.181975 1.282516 -1.854486 10 6 0 -0.673674 0.403320 1.520450 11 6 0 -0.440427 -0.922086 1.286194 12 6 0 -0.888216 -1.382668 -0.132216 13 6 0 -2.315754 -0.759151 -0.268029 14 6 0 -2.232640 0.796233 -0.366891 15 6 0 -0.876397 1.201148 0.226118 16 1 0 -0.948837 -2.459491 -0.234341 17 1 0 -2.875470 -1.119593 -1.122100 18 1 0 -2.203630 1.126886 -1.400235 19 1 0 -0.747969 2.271983 0.372196 20 1 0 0.021680 -1.582751 1.999870 21 1 0 -0.720361 0.845496 2.499634 22 1 0 -3.100613 1.225212 0.119154 23 1 0 -2.817431 -1.048998 0.648770 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2461643 1.0766840 0.7498671 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 483.4251658793 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.223745396606E-01 A.U. after 18 cycles Convg = 0.5932D-08 -V/T = 0.9995 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 -0.039222330 0.013271969 0.078389534 2 8 0.018292555 0.009083946 -0.048212865 3 6 -0.021596565 0.010689758 0.047741447 4 6 0.014563416 0.095086947 0.038275487 5 6 -0.040839464 -0.124012486 0.002083901 6 8 -0.041673489 0.039836311 0.006957199 7 8 -0.024071903 -0.052131880 -0.011614694 8 1 -0.006333382 -0.013275081 -0.020112559 9 1 0.022308261 -0.000193848 -0.035657822 10 6 -0.027566351 0.030044216 -0.031665221 11 6 0.018175706 -0.022574400 -0.028256067 12 6 0.035215579 -0.037821119 0.017301563 13 6 -0.037572051 -0.022571572 0.005069816 14 6 0.007214432 0.030872298 0.024551931 15 6 0.075138709 0.043097905 -0.025490220 16 1 -0.001787097 0.019997689 0.002527620 17 1 -0.000957322 0.013555566 -0.018244536 18 1 -0.002884162 -0.002288004 -0.027075872 19 1 0.008297632 -0.019925373 -0.002421632 20 1 0.006456948 0.012182094 0.004902542 21 1 -0.003068467 -0.011737610 0.007234705 22 1 0.017820924 -0.012756666 0.004279599 23 1 0.024088420 0.001569339 0.009436146 ------------------------------------------------------------------- Cartesian Forces: Max 0.124012486 RMS 0.032556717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.067089978 RMS 0.015623363 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= -9.30D-02 DEPred=-1.14D-01 R= 8.15D-01 SS= 1.41D+00 RLast= 3.65D-01 DXNew= 5.0454D-01 1.0943D+00 Trust test= 8.15D-01 RLast= 3.65D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.13045525 RMS(Int)= 0.00745494 Iteration 2 RMS(Cart)= 0.00824154 RMS(Int)= 0.00233976 Iteration 3 RMS(Cart)= 0.00008053 RMS(Int)= 0.00233888 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00233888 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77401 -0.04458 -0.08488 0.00000 -0.08313 2.69087 R2 2.84053 0.02483 0.08748 0.00000 0.08731 2.92784 R3 2.34203 -0.04297 -0.07200 0.00000 -0.07209 2.26994 R4 2.76033 -0.04210 -0.08772 0.00000 -0.08777 2.67256 R5 2.89674 0.03624 0.19989 0.00000 0.19818 3.09492 R6 2.35158 -0.05094 -0.05290 0.00000 -0.05290 2.29868 R7 2.65701 0.06709 0.19495 0.00000 0.19505 2.85206 R8 2.09283 0.00604 0.02826 0.00000 0.02826 2.12110 R9 2.92037 0.02784 0.21230 0.00000 0.21315 3.13352 R10 2.10021 0.01379 0.04302 0.00000 0.04302 2.14323 R11 2.96572 -0.00410 0.05514 0.00000 0.05405 3.01977 R12 3.89339 0.05410 0.20698 0.00000 0.20882 4.10222 R13 2.58138 -0.01736 -0.03595 0.00000 -0.03682 2.54456 R14 2.89870 -0.02072 -0.03774 0.00000 -0.03790 2.86080 R15 2.03223 0.01036 0.02044 0.00000 0.02044 2.05267 R16 2.94248 -0.02601 -0.01781 0.00000 -0.01865 2.92383 R17 2.03473 0.01035 0.02545 0.00000 0.02545 2.06018 R18 2.95492 -0.00328 -0.00232 0.00000 -0.00260 2.95232 R19 2.04724 0.01974 0.05047 0.00000 0.05047 2.09770 R20 2.94937 -0.00914 -0.03127 0.00000 -0.03155 2.91782 R21 2.04635 0.02184 0.04869 0.00000 0.04869 2.09505 R22 2.04947 0.02500 0.05493 0.00000 0.05493 2.10440 R23 2.89998 0.01156 0.03865 0.00000 0.03871 2.93869 R24 2.05100 0.02529 0.05799 0.00000 0.05799 2.10900 R25 2.04723 0.02178 0.05044 0.00000 0.05044 2.09767 R26 2.05670 0.02833 0.06938 0.00000 0.06973 2.12643 A1 1.88048 0.01792 0.07720 0.00000 0.07745 1.95794 A2 2.15903 -0.00113 -0.00717 0.00000 -0.00641 2.15262 A3 2.18815 -0.01538 -0.05440 0.00000 -0.05659 2.13156 A4 1.82398 0.02235 0.05083 0.00000 0.04828 1.87227 A5 1.96258 0.00335 0.00184 0.00000 -0.00410 1.95849 A6 2.14539 -0.03180 -0.09932 0.00000 -0.09860 2.04679 A7 2.15069 0.03038 0.10826 0.00000 0.11088 2.26157 A8 1.79035 -0.01152 -0.02975 0.00000 -0.02652 1.76382 A9 1.84134 0.00111 -0.03078 0.00000 -0.03919 1.80215 A10 1.73411 0.03251 0.19045 0.00000 0.18867 1.92278 A11 2.29826 -0.00566 -0.02589 0.00000 -0.03004 2.26822 A12 1.87168 -0.01300 -0.06794 0.00000 -0.06504 1.80664 A13 1.84971 0.00894 0.03931 0.00000 0.03458 1.88429 A14 1.95637 -0.03018 -0.08649 0.00000 -0.08620 1.87017 A15 1.56990 0.01144 0.01445 0.00000 0.01831 1.58822 A16 1.55992 0.03026 0.11463 0.00000 0.11777 1.67769 A17 2.05106 0.01365 0.04945 0.00000 0.04794 2.09900 A18 2.05486 -0.01279 -0.02867 0.00000 -0.02682 2.02803 A19 2.09881 -0.00626 -0.04285 0.00000 -0.04550 2.05331 A20 1.96332 0.01477 0.04073 0.00000 0.03890 2.00222 A21 2.16821 -0.00105 -0.00393 0.00000 -0.00309 2.16512 A22 2.15161 -0.01374 -0.03687 0.00000 -0.03613 2.11549 A23 1.97590 0.00254 0.00667 0.00000 0.00558 1.98148 A24 2.15911 0.00526 0.00808 0.00000 0.00836 2.16747 A25 2.14803 -0.00784 -0.01502 0.00000 -0.01472 2.13331 A26 1.81908 0.00516 0.05185 0.00000 0.05096 1.87003 A27 1.96773 0.00581 0.01692 0.00000 0.01675 1.98448 A28 1.97909 -0.00415 -0.00953 0.00000 -0.00853 1.97056 A29 1.79642 -0.00919 -0.05871 0.00000 -0.05813 1.73829 A30 1.97793 0.00151 0.00617 0.00000 0.00452 1.98245 A31 1.91460 0.00076 -0.00758 0.00000 -0.00806 1.90655 A32 1.93293 0.01122 0.03508 0.00000 0.03318 1.96611 A33 1.99068 -0.00350 -0.01143 0.00000 -0.01104 1.97964 A34 1.81554 -0.00343 -0.00912 0.00000 -0.00846 1.80708 A35 1.88523 0.00057 0.00078 0.00000 0.00092 1.88615 A36 1.92252 -0.00648 -0.01989 0.00000 -0.01882 1.90370 A37 1.91630 0.00119 0.00336 0.00000 0.00290 1.91920 A38 1.86036 -0.00541 -0.00880 0.00000 -0.00951 1.85085 A39 1.94479 0.00020 -0.00825 0.00000 -0.00847 1.93633 A40 1.90026 0.00164 0.00593 0.00000 0.00662 1.90687 A41 1.83786 0.00317 0.01150 0.00000 0.01151 1.84937 A42 2.01554 0.00232 0.00388 0.00000 0.00421 2.01975 A43 1.90491 -0.00195 -0.00483 0.00000 -0.00499 1.89993 A44 1.95838 0.00397 0.04902 0.00000 0.04933 2.00771 A45 1.69118 0.01268 0.03235 0.00000 0.03180 1.72298 A46 1.95258 -0.02322 -0.08586 0.00000 -0.08493 1.86765 A47 1.88139 -0.01081 -0.04702 0.00000 -0.04673 1.83466 A48 1.96373 0.00433 0.01039 0.00000 0.01083 1.97456 A49 1.99958 0.01451 0.04554 0.00000 0.04719 2.04677 D1 0.07768 -0.00789 -0.03901 0.00000 -0.04434 0.03334 D2 2.88310 -0.00648 -0.00473 0.00000 -0.00715 2.87594 D3 -0.14313 0.01448 0.08090 0.00000 0.08202 -0.06111 D4 -2.23552 0.00107 0.03915 0.00000 0.04159 -2.19393 D5 1.94881 0.00771 0.08610 0.00000 0.08193 2.03074 D6 -2.94146 0.00940 0.03252 0.00000 0.03361 -2.90785 D7 1.24933 -0.00400 -0.00923 0.00000 -0.00682 1.24251 D8 -0.84952 0.00263 0.03772 0.00000 0.03352 -0.81600 D9 0.00324 0.00396 0.00455 0.00000 0.00226 0.00550 D10 -2.90882 -0.00959 -0.06083 0.00000 -0.05268 -2.96150 D11 -0.08632 0.00391 0.04100 0.00000 0.04531 -0.04100 D12 2.36166 -0.01046 -0.03647 0.00000 -0.03043 2.33123 D13 -2.00884 0.01092 0.06325 0.00000 0.06558 -1.94326 D14 2.82494 0.00800 0.07161 0.00000 0.07396 2.89890 D15 -1.01027 -0.00636 -0.00586 0.00000 -0.00179 -1.01206 D16 0.90241 0.01502 0.09386 0.00000 0.09423 0.99664 D17 0.13530 -0.01355 -0.08343 0.00000 -0.07899 0.05631 D18 1.91805 -0.01084 -0.09096 0.00000 -0.08835 1.82970 D19 -1.63701 -0.02584 -0.15794 0.00000 -0.15743 -1.79443 D20 -2.03631 0.00386 0.02975 0.00000 0.03414 -2.00217 D21 -0.25357 0.00657 0.02222 0.00000 0.02478 -0.22879 D22 2.47456 -0.00843 -0.04476 0.00000 -0.04429 2.43027 D23 1.95225 0.01359 0.09323 0.00000 0.09540 2.04765 D24 -2.54819 0.01630 0.08570 0.00000 0.08604 -2.46215 D25 0.17994 0.00130 0.01872 0.00000 0.01697 0.19691 D26 0.76629 -0.00239 0.03859 0.00000 0.03143 0.79773 D27 2.70162 -0.00779 0.00545 0.00000 -0.00106 2.70057 D28 -1.39257 -0.00536 0.00134 0.00000 -0.00527 -1.39785 D29 -1.09063 0.00138 0.01361 0.00000 0.01451 -1.07612 D30 0.84470 -0.00402 -0.01953 0.00000 -0.01798 0.82671 D31 3.03368 -0.00158 -0.02364 0.00000 -0.02220 3.01149 D32 2.67227 0.01298 0.07736 0.00000 0.08157 2.75384 D33 -1.67559 0.00758 0.04422 0.00000 0.04908 -1.62650 D34 0.51340 0.01001 0.04011 0.00000 0.04487 0.55827 D35 -1.29448 0.01527 0.00194 0.00000 0.00167 -1.29281 D36 3.02605 0.01996 0.02480 0.00000 0.02221 3.04826 D37 0.93183 0.00529 -0.01363 0.00000 -0.01495 0.91688 D38 0.70890 -0.00511 -0.03813 0.00000 -0.03747 0.67143 D39 -1.25375 -0.00042 -0.01527 0.00000 -0.01694 -1.27069 D40 2.93521 -0.01510 -0.05370 0.00000 -0.05409 2.88112 D41 -2.85790 -0.01572 -0.08608 0.00000 -0.08176 -2.93966 D42 1.46263 -0.01103 -0.06322 0.00000 -0.06123 1.40140 D43 -0.63159 -0.02570 -0.10164 0.00000 -0.09838 -0.72998 D44 -0.32919 0.00793 0.05440 0.00000 0.05592 -0.27327 D45 2.79483 0.00544 0.02848 0.00000 0.02790 2.82273 D46 2.80357 0.00524 0.03408 0.00000 0.03647 2.84004 D47 -0.35560 0.00275 0.00816 0.00000 0.00846 -0.34714 D48 -0.60443 -0.01599 -0.05513 0.00000 -0.05149 -0.65591 D49 1.23693 -0.00493 -0.01867 0.00000 -0.01789 1.21904 D50 -2.82478 0.00876 0.01223 0.00000 0.01499 -2.80979 D51 2.54590 -0.01340 -0.03501 0.00000 -0.03283 2.51307 D52 -1.89593 -0.00234 0.00145 0.00000 0.00076 -1.89516 D53 0.32554 0.01135 0.03235 0.00000 0.03365 0.35919 D54 1.24470 -0.00238 -0.04017 0.00000 -0.04351 1.20119 D55 -0.81242 -0.00708 -0.05628 0.00000 -0.05648 -0.86890 D56 -2.87887 -0.00308 -0.01352 0.00000 -0.01468 -2.89355 D57 -1.87945 -0.00007 -0.01451 0.00000 -0.01637 -1.89582 D58 2.34662 -0.00476 -0.03062 0.00000 -0.02935 2.31727 D59 0.28017 -0.00077 0.01214 0.00000 0.01245 0.29262 D60 -0.75100 -0.00564 -0.02550 0.00000 -0.02387 -0.77487 D61 1.37995 0.00113 -0.00603 0.00000 -0.00518 1.37477 D62 -2.81601 -0.00156 -0.01420 0.00000 -0.01294 -2.82895 D63 1.19837 -0.00223 0.01026 0.00000 0.00989 1.20826 D64 -2.95387 0.00454 0.02974 0.00000 0.02857 -2.92529 D65 -0.86664 0.00185 0.02157 0.00000 0.02082 -0.84582 D66 -2.97452 -0.00521 -0.01984 0.00000 -0.01890 -2.99341 D67 -0.84357 0.00157 -0.00036 0.00000 -0.00021 -0.84378 D68 1.24365 -0.00113 -0.00853 0.00000 -0.00797 1.23569 D69 -0.36760 0.00664 0.02044 0.00000 0.02091 -0.34669 D70 1.62866 0.00744 0.02492 0.00000 0.02499 1.65365 D71 -2.55260 0.00622 0.01764 0.00000 0.01779 -2.53480 D72 -2.55910 0.00314 0.01104 0.00000 0.01148 -2.54762 D73 -0.56283 0.00394 0.01552 0.00000 0.01556 -0.54728 D74 1.53909 0.00272 0.00824 0.00000 0.00836 1.54745 D75 1.63118 0.00515 0.01820 0.00000 0.01831 1.64949 D76 -2.65574 0.00595 0.02268 0.00000 0.02238 -2.63335 D77 -0.55381 0.00473 0.01540 0.00000 0.01519 -0.53862 D78 1.25007 0.00835 0.03629 0.00000 0.03445 1.28452 D79 -0.77484 0.00189 -0.01761 0.00000 -0.01766 -0.79250 D80 -2.97534 -0.00578 -0.02759 0.00000 -0.02787 -3.00322 D81 -0.81766 0.00913 0.04427 0.00000 0.04310 -0.77456 D82 -2.84258 0.00268 -0.00963 0.00000 -0.00901 -2.85158 D83 1.24010 -0.00500 -0.01961 0.00000 -0.01922 1.22089 D84 -2.92019 0.00794 0.03986 0.00000 0.03854 -2.88165 D85 1.33808 0.00149 -0.01403 0.00000 -0.01357 1.32452 D86 -0.86242 -0.00619 -0.02402 0.00000 -0.02378 -0.88620 Item Value Threshold Converged? Maximum Force 0.067090 0.000450 NO RMS Force 0.015623 0.000300 NO Maximum Displacement 1.007940 0.001800 NO RMS Displacement 0.131472 0.001200 NO Predicted change in Energy=-2.069220D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.339756 -1.440900 1.369995 2 8 0 -1.955738 -0.421710 2.150667 3 6 0 -1.494284 0.821123 1.658166 4 6 0 -0.457953 0.643318 0.402512 5 6 0 -0.367274 -0.860521 0.312682 6 8 0 -1.313635 -2.596823 1.695643 7 8 0 -1.753950 1.811858 2.314424 8 1 0 -0.832690 1.389025 -0.348058 9 1 0 -0.905038 -1.417070 -0.516390 10 6 0 1.470595 -0.886442 2.187319 11 6 0 1.349090 0.453773 2.234117 12 6 0 1.071384 1.097375 0.854786 13 6 0 2.201749 0.417359 0.017747 14 6 0 1.960302 -1.093360 -0.190809 15 6 0 0.955503 -1.524737 0.914897 16 1 0 1.217330 2.197706 0.840599 17 1 0 2.353495 0.881923 -0.977371 18 1 0 1.447332 -1.284844 -1.163294 19 1 0 0.750515 -2.625751 1.024210 20 1 0 1.394354 1.041307 3.151335 21 1 0 1.922838 -1.483996 2.973632 22 1 0 2.935505 -1.623611 -0.189057 23 1 0 3.110969 0.557350 0.645304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423949 0.000000 3 C 2.285535 1.414260 0.000000 4 C 2.461211 2.536472 1.637762 0.000000 5 C 1.549346 2.468595 2.430721 1.509245 0.000000 6 O 1.201203 2.313106 3.422922 3.592059 2.413074 7 O 3.412321 2.248635 1.216411 2.588533 3.615446 8 H 3.349223 3.283843 2.187500 1.122436 2.390323 9 H 1.935974 3.034453 3.175754 2.299883 1.134150 10 C 2.978845 3.457901 3.462122 3.040559 2.625395 11 C 3.400939 3.419842 2.924285 2.579944 2.892264 12 C 3.538626 3.626347 2.702663 1.658189 2.489372 13 C 4.221843 4.747429 4.063823 2.696872 2.884414 14 C 3.667053 4.611831 4.360976 3.035792 2.392765 15 C 2.341444 3.349496 3.472314 2.638344 1.597994 16 H 4.478660 4.318098 3.149007 2.326932 3.484597 17 H 4.954365 5.482114 4.664242 3.140900 3.478927 18 H 3.769585 4.827859 4.587901 3.130442 2.377257 19 H 2.427483 3.667493 4.161967 3.540299 2.207207 20 H 4.099985 3.790101 3.259181 3.338482 3.844246 21 H 3.635661 4.104762 4.326747 4.099303 3.565668 22 H 4.554326 5.553660 5.386278 4.123649 3.426718 23 H 4.932254 5.375518 4.722691 3.578203 3.770831 6 7 8 9 10 6 O 0.000000 7 O 4.473616 0.000000 8 H 4.504998 2.848916 0.000000 9 H 2.540051 4.377230 2.812070 0.000000 10 C 3.304404 4.206503 4.112299 3.638027 0.000000 11 C 4.084874 3.388170 3.507490 4.018263 1.346525 12 C 4.476880 3.259377 2.270989 3.479771 2.422921 13 C 4.925298 4.781935 3.207143 3.647267 2.634677 14 C 4.066665 5.339677 3.740022 2.901889 2.436825 15 C 2.628292 4.520252 3.644544 2.349848 1.513868 16 H 5.488569 3.339093 2.503887 4.405958 3.374872 17 H 5.717912 5.345260 3.287090 4.014463 3.731205 18 H 4.185421 5.650867 3.607309 2.443279 3.374296 19 H 2.170800 5.256365 4.528585 2.564218 2.212812 20 H 4.763217 3.347533 4.162497 4.978255 2.156700 21 H 3.653272 4.981563 5.184670 4.492395 1.086224 22 H 4.749151 6.329365 4.827064 3.859997 2.887307 23 H 5.534360 5.294070 4.151011 4.623438 2.674541 11 12 13 14 15 11 C 0.000000 12 C 1.547223 0.000000 13 C 2.375005 1.562300 0.000000 14 C 2.940658 2.585104 1.544042 0.000000 15 C 2.410344 2.625360 2.475832 1.555086 0.000000 16 H 2.236192 1.110058 2.194493 3.528019 3.732379 17 H 3.392020 2.246559 1.108651 2.162180 3.365572 18 H 3.817702 3.144671 2.204881 1.116034 2.149029 19 H 3.362386 3.740766 3.518461 2.299582 1.125256 20 H 1.090198 2.319825 3.295538 4.005873 3.432029 21 H 2.151980 3.446441 3.525648 3.188680 2.275035 22 H 3.564269 3.459527 2.178698 1.110041 2.269119 23 H 2.374715 2.120239 1.113600 2.178982 3.008953 16 17 18 19 20 16 H 0.000000 17 H 2.515387 0.000000 18 H 4.024505 2.355966 0.000000 19 H 4.849471 4.345072 2.658714 0.000000 20 H 2.589999 4.241647 4.902021 4.287949 0.000000 21 H 4.313061 4.625307 4.168924 2.545230 2.586122 22 H 4.314485 2.690330 1.810680 2.692673 4.542594 23 H 2.512921 1.819942 3.071221 3.980885 3.075901 21 22 23 21 H 0.000000 22 H 3.323792 0.000000 23 H 3.316603 2.341696 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.266713 1.290613 -0.235380 2 8 0 2.202864 0.292220 0.157640 3 6 0 1.685094 -0.956179 -0.258949 4 6 0 0.245874 -0.804800 -1.025756 5 6 0 0.016734 0.683217 -0.920284 6 8 0 1.277748 2.411940 0.195192 7 8 0 2.243166 -1.956046 0.151511 8 1 0 0.368801 -1.452649 -1.934074 9 1 0 0.164463 1.349898 -1.825827 10 6 0 -0.988219 0.382895 1.486494 11 6 0 -0.758733 -0.936568 1.346904 12 6 0 -0.967097 -1.450368 -0.097566 13 6 0 -2.374923 -0.839721 -0.390681 14 6 0 -2.341450 0.698923 -0.515258 15 6 0 -1.032488 1.158676 0.187263 16 1 0 -1.025592 -2.556418 -0.171460 17 1 0 -2.851002 -1.248428 -1.304691 18 1 0 -2.242872 1.010704 -1.582313 19 1 0 -0.884024 2.265207 0.327797 20 1 0 -0.415686 -1.587175 2.151615 21 1 0 -1.158543 0.873024 2.440771 22 1 0 -3.282519 1.120061 -0.103889 23 1 0 -2.972281 -1.119266 0.506606 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2828607 0.9159830 0.6812095 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.4528010591 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.702213622363E-01 A.U. after 14 cycles Convg = 0.5252D-08 -V/T = 0.9985 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 0.009113633 0.073437295 0.013551397 2 8 0.012943513 -0.005791263 -0.032212637 3 6 0.043985154 -0.020578940 -0.018707444 4 6 0.031415433 0.017309877 0.062721664 5 6 -0.038788754 -0.025055117 0.037921980 6 8 -0.033205289 -0.040957598 0.024745203 7 8 -0.008177648 -0.002157190 -0.004476145 8 1 0.005197041 -0.021493228 -0.004313794 9 1 0.028748796 0.014252729 -0.016475184 10 6 -0.024647542 0.003983730 -0.012645996 11 6 -0.015838395 0.008004463 -0.021331093 12 6 -0.025030478 -0.036642098 0.013883563 13 6 -0.022594793 -0.005412690 -0.007656525 14 6 -0.008317302 0.010709640 0.012707288 15 6 0.027508721 0.024570546 -0.039373109 16 1 -0.007798758 -0.001097593 0.001170541 17 1 -0.001925836 0.006005952 -0.001801000 18 1 0.005029512 0.000128496 -0.005959899 19 1 0.011266575 0.005353174 -0.003669700 20 1 0.007127587 0.005800994 -0.002856423 21 1 -0.004707604 -0.007180057 0.003953641 22 1 -0.000608722 -0.004334183 0.004364942 23 1 0.009305156 0.001143061 -0.003541273 ------------------------------------------------------------------- Cartesian Forces: Max 0.073437295 RMS 0.021507255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.058611934 RMS 0.010527853 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 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00482 0.00789 0.00796 0.01041 0.01236 Eigenvalues --- 0.01359 0.01512 0.01595 0.02058 0.02986 Eigenvalues --- 0.03417 0.03861 0.04089 0.04260 0.04572 Eigenvalues --- 0.05000 0.05093 0.05300 0.05613 0.06015 Eigenvalues --- 0.06550 0.07142 0.07581 0.07675 0.07819 Eigenvalues --- 0.08129 0.09017 0.09181 0.09848 0.10652 Eigenvalues --- 0.12585 0.14925 0.15682 0.15966 0.15990 Eigenvalues --- 0.18567 0.22513 0.23198 0.23787 0.24694 Eigenvalues --- 0.25123 0.25305 0.26453 0.28454 0.29750 Eigenvalues --- 0.30691 0.32603 0.33675 0.33759 0.33843 Eigenvalues --- 0.36438 0.37090 0.37209 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.38947 0.42806 Eigenvalues --- 0.47032 0.80031 0.83241 RFO step: Lambda=-5.89843210D-02 EMin= 4.81926547D-03 Quartic linear search produced a step of -0.14387. Iteration 1 RMS(Cart)= 0.05601414 RMS(Int)= 0.00181580 Iteration 2 RMS(Cart)= 0.00201174 RMS(Int)= 0.00095967 Iteration 3 RMS(Cart)= 0.00000309 RMS(Int)= 0.00095967 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00095967 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69087 -0.03638 0.01196 -0.09345 -0.08162 2.60925 R2 2.92784 -0.00400 -0.01256 0.01492 0.00160 2.92944 R3 2.26994 0.04418 0.01037 0.03301 0.04336 2.31330 R4 2.67256 -0.02125 0.01263 -0.06720 -0.05400 2.61856 R5 3.09492 -0.04839 -0.02851 -0.08964 -0.11765 2.97727 R6 2.29868 -0.00243 0.00761 -0.01265 -0.00504 2.29365 R7 2.85206 -0.01789 -0.02806 -0.00365 -0.03162 2.82044 R8 2.12110 -0.01313 -0.00407 -0.02442 -0.02849 2.09260 R9 3.13352 -0.05861 -0.03067 -0.11726 -0.14808 2.98544 R10 2.14323 -0.00858 -0.00619 -0.01196 -0.01815 2.12508 R11 3.01977 -0.03866 -0.00778 -0.08526 -0.09285 2.92692 R12 4.10222 0.02432 -0.03004 0.24134 0.21143 4.31365 R13 2.54456 -0.00204 0.00530 -0.00675 -0.00151 2.54305 R14 2.86080 -0.01692 0.00545 -0.04378 -0.03874 2.82205 R15 2.05267 0.00485 -0.00294 0.01297 0.01003 2.06269 R16 2.92383 -0.03179 0.00268 -0.09659 -0.09333 2.83050 R17 2.06018 0.00102 -0.00366 0.00570 0.00204 2.06221 R18 2.95232 -0.00704 0.00037 -0.02424 -0.02365 2.92866 R19 2.09770 -0.00213 -0.00726 0.00331 -0.00395 2.09375 R20 2.91782 -0.01093 0.00454 -0.03577 -0.03160 2.88621 R21 2.09505 0.00387 -0.00701 0.01541 0.00840 2.10345 R22 2.10440 0.00575 -0.00790 0.02009 0.01219 2.11659 R23 2.93869 -0.01244 -0.00557 -0.01946 -0.02547 2.91322 R24 2.10900 0.00286 -0.00834 0.01480 0.00645 2.11545 R25 2.09767 0.00154 -0.00726 0.01103 0.00377 2.10144 R26 2.12643 -0.00302 -0.01003 0.00333 -0.00667 2.11975 A1 1.95794 -0.00527 -0.01114 0.00588 -0.00684 1.95110 A2 2.15262 -0.00919 0.00092 -0.03282 -0.03307 2.11955 A3 2.13156 0.01627 0.00814 0.05149 0.05910 2.19066 A4 1.87227 0.00381 -0.00695 0.01504 0.00885 1.88112 A5 1.95849 0.00510 0.00059 0.01089 0.01108 1.96957 A6 2.04679 -0.00551 0.01419 -0.02246 -0.01041 2.03638 A7 2.26157 0.00208 -0.01595 0.02999 0.01201 2.27358 A8 1.76382 0.00197 0.00382 0.01050 0.01413 1.77796 A9 1.80215 0.00401 0.00564 0.02209 0.02865 1.83081 A10 1.92278 -0.00312 -0.02714 0.01493 -0.01306 1.90971 A11 2.26822 -0.01155 0.00432 -0.08166 -0.07729 2.19093 A12 1.80664 0.00979 0.00936 0.03404 0.04350 1.85014 A13 1.88429 -0.00117 -0.00497 0.00985 0.00614 1.89043 A14 1.87017 -0.00534 0.01240 -0.03921 -0.02687 1.84330 A15 1.58822 0.01326 -0.00263 0.11234 0.11000 1.69822 A16 1.67769 0.00418 -0.01694 0.06266 0.04592 1.72361 A17 2.09900 -0.00069 -0.00690 -0.00665 -0.01599 2.08301 A18 2.02803 -0.00301 0.00386 -0.03545 -0.03277 1.99526 A19 2.05331 -0.00200 0.00655 -0.02173 -0.02075 2.03256 A20 2.00222 0.00119 -0.00560 0.01740 0.01031 2.01253 A21 2.16512 0.00409 0.00044 0.01295 0.01405 2.17917 A22 2.11549 -0.00532 0.00520 -0.03087 -0.02496 2.09052 A23 1.98148 -0.00381 -0.00080 -0.01461 -0.01589 1.96559 A24 2.16747 0.00734 -0.00120 0.03225 0.03129 2.19876 A25 2.13331 -0.00348 0.00212 -0.01764 -0.01524 2.11806 A26 1.87003 -0.00602 -0.00733 -0.02639 -0.03457 1.83546 A27 1.98448 -0.00217 -0.00241 -0.00772 -0.00969 1.97479 A28 1.97056 0.00005 0.00123 -0.01661 -0.01508 1.95549 A29 1.73829 0.01145 0.00836 0.05311 0.06199 1.80028 A30 1.98245 -0.00038 -0.00065 0.00914 0.00776 1.99021 A31 1.90655 -0.00183 0.00116 -0.00370 -0.00364 1.90291 A32 1.96611 -0.00114 -0.00477 0.00168 -0.00338 1.96273 A33 1.97964 -0.00053 0.00159 -0.01123 -0.00954 1.97009 A34 1.80708 0.00102 0.00122 0.01078 0.01206 1.81914 A35 1.88615 0.00234 -0.00013 0.02013 0.02005 1.90620 A36 1.90370 0.00014 0.00271 -0.00897 -0.00610 1.89760 A37 1.91920 -0.00199 -0.00042 -0.01420 -0.01461 1.90459 A38 1.85085 -0.00310 0.00137 -0.00524 -0.00467 1.84618 A39 1.93633 -0.00149 0.00122 -0.01413 -0.01285 1.92347 A40 1.90687 0.00405 -0.00095 0.02016 0.01967 1.92655 A41 1.84937 0.00180 -0.00166 0.01659 0.01517 1.86455 A42 2.01975 -0.00014 -0.00061 -0.01086 -0.01123 2.00852 A43 1.89993 -0.00134 0.00072 -0.00761 -0.00695 1.89298 A44 2.00771 -0.01168 -0.00710 -0.05501 -0.06427 1.94344 A45 1.72298 0.00284 -0.00458 0.04008 0.03711 1.76010 A46 1.86765 -0.00225 0.01222 -0.05268 -0.04268 1.82497 A47 1.83466 0.00903 0.00672 0.04157 0.04876 1.88342 A48 1.97456 -0.00045 -0.00156 -0.00811 -0.01379 1.96076 A49 2.04677 0.00223 -0.00679 0.03891 0.03224 2.07900 D1 0.03334 -0.00429 0.00638 -0.06902 -0.06178 -0.02843 D2 2.87594 0.00512 0.00103 0.02778 0.02561 2.90155 D3 -0.06111 0.00518 -0.01180 0.06553 0.05328 -0.00783 D4 -2.19393 0.00208 -0.00598 0.03886 0.03432 -2.15961 D5 2.03074 0.00204 -0.01179 0.04129 0.02798 2.05872 D6 -2.90785 0.00085 -0.00484 -0.01346 -0.01960 -2.92745 D7 1.24251 -0.00226 0.00098 -0.04013 -0.03856 1.20395 D8 -0.81600 -0.00229 -0.00482 -0.03770 -0.04490 -0.86090 D9 0.00550 0.00206 -0.00032 0.04826 0.04821 0.05371 D10 -2.96150 -0.00699 0.00758 -0.05255 -0.04406 -3.00556 D11 -0.04100 0.00068 -0.00652 -0.00970 -0.01567 -0.05667 D12 2.33123 -0.00948 0.00438 -0.08662 -0.08234 2.24888 D13 -1.94326 -0.01011 -0.00944 -0.05746 -0.06626 -2.00953 D14 2.89890 0.01024 -0.01064 0.09971 0.08958 2.98848 D15 -1.01206 0.00008 0.00026 0.02279 0.02290 -0.98916 D16 0.99664 -0.00054 -0.01356 0.05196 0.03898 1.03562 D17 0.05631 -0.00329 0.01137 -0.03176 -0.02098 0.03533 D18 1.82970 0.00930 0.01271 0.07844 0.09005 1.91975 D19 -1.79443 -0.00373 0.02265 -0.06742 -0.04546 -1.83989 D20 -2.00217 -0.00354 -0.00491 -0.02081 -0.02587 -2.02805 D21 -0.22879 0.00904 -0.00357 0.08939 0.08516 -0.14363 D22 2.43027 -0.00399 0.00637 -0.05647 -0.05035 2.37992 D23 2.04765 -0.00281 -0.01373 -0.00105 -0.01499 2.03266 D24 -2.46215 0.00978 -0.01238 0.10915 0.09604 -2.36611 D25 0.19691 -0.00325 -0.00244 -0.03670 -0.03947 0.15744 D26 0.79773 -0.00086 -0.00452 0.01481 0.01080 0.80853 D27 2.70057 0.00832 0.00015 0.05938 0.06012 2.76069 D28 -1.39785 0.00407 0.00076 0.03407 0.03526 -1.36259 D29 -1.07612 -0.00644 -0.00209 -0.01815 -0.02033 -1.09645 D30 0.82671 0.00273 0.00259 0.02641 0.02899 0.85570 D31 3.01149 -0.00151 0.00319 0.00110 0.00413 3.01561 D32 2.75384 0.00168 -0.01174 0.05344 0.04117 2.79502 D33 -1.62650 0.01086 -0.00706 0.09800 0.09049 -1.53602 D34 0.55827 0.00661 -0.00646 0.07270 0.06563 0.62389 D35 -1.29281 0.01432 -0.00024 0.10593 0.10395 -1.18886 D36 3.04826 0.00632 -0.00319 0.05443 0.05159 3.09984 D37 0.91688 0.00339 0.00215 0.01255 0.01575 0.93263 D38 0.67143 0.00957 0.00539 0.08527 0.08784 0.75928 D39 -1.27069 0.00158 0.00244 0.03377 0.03548 -1.23521 D40 2.88112 -0.00135 0.00778 -0.00811 -0.00036 2.88076 D41 -2.93966 -0.00272 0.01176 -0.05219 -0.04208 -2.98174 D42 1.40140 -0.01071 0.00881 -0.10369 -0.09444 1.30696 D43 -0.72998 -0.01365 0.01415 -0.14557 -0.13028 -0.86025 D44 -0.27327 0.00415 -0.00804 0.05794 0.04973 -0.22354 D45 2.82273 0.00505 -0.00401 0.05749 0.05328 2.87601 D46 2.84004 0.00286 -0.00525 0.03628 0.03057 2.87062 D47 -0.34714 0.00375 -0.00122 0.03583 0.03412 -0.31302 D48 -0.65591 -0.00827 0.00741 -0.10628 -0.09816 -0.75408 D49 1.21904 -0.00474 0.00257 -0.05859 -0.05681 1.16223 D50 -2.80979 0.00478 -0.00216 0.01806 0.01529 -2.79450 D51 2.51307 -0.00718 0.00472 -0.08605 -0.08071 2.43236 D52 -1.89516 -0.00365 -0.00011 -0.03836 -0.03935 -1.93452 D53 0.35919 0.00587 -0.00484 0.03829 0.03274 0.39193 D54 1.20119 0.00130 0.00626 -0.01395 -0.00822 1.19297 D55 -0.86890 0.00079 0.00813 -0.01944 -0.01135 -0.88025 D56 -2.89355 -0.00344 0.00211 -0.04900 -0.04763 -2.94118 D57 -1.89582 0.00011 0.00236 -0.01498 -0.01296 -1.90878 D58 2.31727 -0.00040 0.00422 -0.02048 -0.01609 2.30119 D59 0.29262 -0.00463 -0.00179 -0.05003 -0.05237 0.24025 D60 -0.77487 -0.00030 0.00343 -0.02052 -0.01661 -0.79148 D61 1.37477 0.00152 0.00075 -0.00097 0.00012 1.37489 D62 -2.82895 -0.00052 0.00186 -0.01712 -0.01488 -2.84383 D63 1.20826 -0.00174 -0.00142 -0.02454 -0.02612 1.18214 D64 -2.92529 0.00008 -0.00411 -0.00499 -0.00939 -2.93468 D65 -0.84582 -0.00196 -0.00300 -0.02113 -0.02439 -0.87021 D66 -2.99341 0.00279 0.00272 0.01062 0.01345 -2.97997 D67 -0.84378 0.00461 0.00003 0.03017 0.03017 -0.81361 D68 1.23569 0.00257 0.00115 0.01402 0.01518 1.25087 D69 -0.34669 0.00415 -0.00301 0.03999 0.03697 -0.30972 D70 1.65365 0.00383 -0.00359 0.04970 0.04597 1.69962 D71 -2.53480 0.00384 -0.00256 0.04442 0.04182 -2.49298 D72 -2.54762 0.00388 -0.00165 0.03815 0.03658 -2.51104 D73 -0.54728 0.00356 -0.00224 0.04786 0.04557 -0.50171 D74 1.54745 0.00358 -0.00120 0.04258 0.04143 1.58888 D75 1.64949 0.00484 -0.00263 0.04863 0.04605 1.69554 D76 -2.63335 0.00451 -0.00322 0.05833 0.05505 -2.57830 D77 -0.53862 0.00453 -0.00219 0.05306 0.05090 -0.48772 D78 1.28452 -0.00486 -0.00496 -0.01743 -0.02243 1.26209 D79 -0.79250 0.00377 0.00254 0.01300 0.01534 -0.77716 D80 -3.00322 -0.00485 0.00401 -0.03928 -0.03581 -3.03903 D81 -0.77456 -0.00253 -0.00620 -0.00668 -0.01267 -0.78724 D82 -2.85158 0.00609 0.00130 0.02374 0.02509 -2.82649 D83 1.22089 -0.00252 0.00276 -0.02854 -0.02606 1.19483 D84 -2.88165 -0.00206 -0.00554 -0.00241 -0.00787 -2.88951 D85 1.32452 0.00657 0.00195 0.02802 0.02990 1.35442 D86 -0.88620 -0.00205 0.00342 -0.02426 -0.02125 -0.90745 Item Value Threshold Converged? Maximum Force 0.058612 0.000450 NO RMS Force 0.010528 0.000300 NO Maximum Displacement 0.244878 0.001800 NO RMS Displacement 0.056899 0.001200 NO Predicted change in Energy=-4.349092D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.309888 -1.417033 1.434145 2 8 0 -1.895499 -0.388244 2.144876 3 6 0 -1.381154 0.804998 1.663481 4 6 0 -0.393248 0.601301 0.453208 5 6 0 -0.339440 -0.886520 0.347918 6 8 0 -1.389409 -2.579212 1.810374 7 8 0 -1.676947 1.811532 2.273872 8 1 0 -0.760549 1.289215 -0.332990 9 1 0 -0.819574 -1.394426 -0.533051 10 6 0 1.392771 -0.894967 2.168006 11 6 0 1.286445 0.445430 2.222875 12 6 0 1.057786 1.060791 0.876560 13 6 0 2.174581 0.430273 0.006479 14 6 0 1.968957 -1.067388 -0.211302 15 6 0 0.973143 -1.516346 0.876518 16 1 0 1.166144 2.163323 0.860120 17 1 0 2.289146 0.931718 -0.980645 18 1 0 1.474422 -1.250221 -1.198810 19 1 0 0.738574 -2.607911 0.984832 20 1 0 1.315990 1.054394 3.127957 21 1 0 1.793254 -1.522214 2.966510 22 1 0 2.946362 -1.597711 -0.203437 23 1 0 3.108780 0.581571 0.605556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.380755 0.000000 3 C 2.234971 1.385682 0.000000 4 C 2.424074 2.469351 1.575503 0.000000 5 C 1.550194 2.428715 2.382668 1.492512 0.000000 6 O 1.224146 2.273403 3.387406 3.598596 2.471117 7 O 3.356114 2.214366 1.213746 2.535223 3.574591 8 H 3.278462 3.200281 2.146046 1.107359 2.318359 9 H 2.027505 3.056356 3.158732 2.266580 1.124546 10 C 2.848767 3.327164 3.292277 2.892959 2.512637 11 C 3.291172 3.290268 2.749236 2.444869 2.816568 12 C 3.472231 3.525651 2.575481 1.579829 2.454327 13 C 4.194317 4.669932 3.940727 2.612004 2.858466 14 C 3.685183 4.576771 4.271286 2.967509 2.382045 15 C 2.352242 3.333235 3.398627 2.555512 1.548862 16 H 4.390807 4.187451 2.996525 2.244369 3.439574 17 H 4.929593 5.387247 4.525325 3.059469 3.461291 18 H 3.835708 4.824894 4.535521 3.105719 2.411377 19 H 2.411695 3.634689 4.074526 3.444225 2.128605 20 H 3.983991 3.655312 3.079200 3.206411 3.773090 21 H 3.462470 3.945614 4.146163 3.950544 3.436498 22 H 4.563987 5.515523 5.290160 4.052139 3.406799 23 H 4.919919 5.324740 4.618294 3.505396 3.756579 6 7 8 9 10 6 O 0.000000 7 O 4.424493 0.000000 8 H 4.467012 2.812175 0.000000 9 H 2.687019 4.346500 2.691735 0.000000 10 C 3.271865 4.093838 3.957577 3.526987 0.000000 11 C 4.059410 3.263514 3.381509 3.926259 1.345727 12 C 4.484461 3.161464 2.195798 3.396995 2.367495 13 C 5.001306 4.677949 3.077012 3.547617 2.653241 14 C 4.201358 5.268480 3.608128 2.826019 2.454145 15 C 2.753801 4.477761 3.512800 2.283765 1.493366 16 H 5.470417 3.194622 2.428934 4.305993 3.333926 17 H 5.800706 5.205367 3.138136 3.908379 3.748903 18 H 4.361529 5.600444 3.491915 2.392999 3.386491 19 H 2.282686 5.198830 4.378540 2.490851 2.182212 20 H 4.717870 3.203184 4.042933 4.894929 2.174261 21 H 3.547286 4.861677 5.031177 4.369225 1.091529 22 H 4.880336 6.255795 4.700246 3.785795 2.920828 23 H 5.628129 5.215291 4.043925 4.542351 2.750655 11 12 13 14 15 11 C 0.000000 12 C 1.497837 0.000000 13 C 2.387766 1.549782 0.000000 14 C 2.946126 2.557894 1.527317 0.000000 15 C 2.399875 2.578526 2.447396 1.541610 0.000000 16 H 2.196071 1.107966 2.179245 3.497134 3.684763 17 H 3.391818 2.232066 1.113098 2.165834 3.342744 18 H 3.823414 3.133931 2.183347 1.119449 2.151532 19 H 3.340030 3.684154 3.499979 2.306033 1.121726 20 H 1.091276 2.266164 3.297019 4.009860 3.434418 21 H 2.163671 3.403045 3.566427 3.215000 2.245147 22 H 3.580047 3.435221 2.180007 1.112036 2.250892 23 H 2.440319 2.123599 1.120050 2.164605 3.005931 16 17 18 19 20 16 H 0.000000 17 H 2.483224 0.000000 18 H 3.998313 2.339280 0.000000 19 H 4.791976 4.335476 2.674526 0.000000 20 H 2.528885 4.224062 4.904821 4.282391 0.000000 21 H 4.291075 4.674156 4.186350 2.493619 2.625406 22 H 4.294846 2.726536 1.810559 2.703112 4.559601 23 H 2.518050 1.819461 3.046690 3.991807 3.130522 21 22 23 21 H 0.000000 22 H 3.374006 0.000000 23 H 3.425000 2.330261 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.302209 1.217479 -0.237188 2 8 0 2.163124 0.188235 0.088339 3 6 0 1.547505 -1.003892 -0.258019 4 6 0 0.151725 -0.791065 -0.957098 5 6 0 0.001144 0.692598 -0.896605 6 8 0 1.478743 2.354177 0.181483 7 8 0 2.101991 -2.025284 0.091958 8 1 0 0.202222 -1.395535 -1.883548 9 1 0 0.069574 1.292656 -1.845210 10 6 0 -0.860628 0.451534 1.451284 11 6 0 -0.687909 -0.878196 1.337419 12 6 0 -0.990641 -1.382593 -0.040062 13 6 0 -2.385894 -0.777506 -0.338330 14 6 0 -2.344019 0.742459 -0.482040 15 6 0 -1.015827 1.187928 0.161408 16 1 0 -1.052529 -2.486429 -0.112879 17 1 0 -2.864429 -1.217884 -1.241689 18 1 0 -2.291912 1.027326 -1.563382 19 1 0 -0.801235 2.283810 0.267523 20 1 0 -0.329859 -1.547648 2.121332 21 1 0 -0.934205 0.992388 2.396534 22 1 0 -3.257538 1.198477 -0.041410 23 1 0 -2.996949 -1.036663 0.563868 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3198793 0.9469543 0.6972090 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 477.9550267355 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.114038082039 A.U. after 14 cycles Convg = 0.5499D-08 -V/T = 0.9976 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 0.012900531 -0.007842145 0.002142064 2 8 -0.010470580 -0.008119022 0.001597458 3 6 0.028305069 0.009086540 -0.020019262 4 6 0.014603123 0.026676052 0.036328705 5 6 -0.044294881 -0.037748212 0.022527797 6 8 -0.020142895 0.007792279 0.003755771 7 8 -0.008191754 0.010394542 0.004024026 8 1 -0.001247940 -0.010399182 -0.012165690 9 1 0.018493571 0.009780541 -0.011276552 10 6 -0.003295501 -0.001056765 0.007475735 11 6 0.000392350 -0.001624255 0.006595529 12 6 -0.014244633 -0.007999690 -0.006736372 13 6 -0.005553731 0.002660013 -0.006140254 14 6 -0.004478725 0.001917204 0.005823174 15 6 0.017908633 0.003972893 -0.030164861 16 1 -0.004028885 0.004575182 0.001316351 17 1 -0.002424969 0.003869493 -0.000138087 18 1 0.004471486 -0.001235708 -0.003948278 19 1 0.015451016 -0.002142832 -0.004014202 20 1 0.006479061 0.002252778 -0.000150267 21 1 -0.005465430 -0.003299940 0.003391819 22 1 -0.000656299 -0.003095255 0.003881445 23 1 0.005491384 0.001585488 -0.004106049 ------------------------------------------------------------------- Cartesian Forces: Max 0.044294881 RMS 0.013002267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.018738965 RMS 0.004586273 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= -4.38D-02 DEPred=-4.35D-02 R= 1.01D+00 SS= 1.41D+00 RLast= 6.09D-01 DXNew= 8.4853D-01 1.8256D+00 Trust test= 1.01D+00 RLast= 6.09D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00475 0.00791 0.00815 0.00991 0.01206 Eigenvalues --- 0.01333 0.01545 0.01566 0.02048 0.02961 Eigenvalues --- 0.03337 0.03884 0.03982 0.04236 0.04596 Eigenvalues --- 0.04979 0.05199 0.05429 0.05569 0.06170 Eigenvalues --- 0.06436 0.07114 0.07470 0.07658 0.07859 Eigenvalues --- 0.08119 0.08793 0.08921 0.09689 0.10447 Eigenvalues --- 0.12323 0.14931 0.15690 0.15976 0.15989 Eigenvalues --- 0.18672 0.22790 0.23558 0.24040 0.24819 Eigenvalues --- 0.25264 0.25699 0.26902 0.28465 0.29675 Eigenvalues --- 0.30635 0.32301 0.33286 0.33715 0.33869 Eigenvalues --- 0.34474 0.37107 0.37187 0.37229 0.37230 Eigenvalues --- 0.37230 0.37230 0.37243 0.37874 0.43489 Eigenvalues --- 0.52178 0.80559 0.86316 RFO step: Lambda=-2.58432532D-02 EMin= 4.74928919D-03 Quartic linear search produced a step of 0.42581. Iteration 1 RMS(Cart)= 0.05384498 RMS(Int)= 0.00878705 Iteration 2 RMS(Cart)= 0.00749557 RMS(Int)= 0.00167015 Iteration 3 RMS(Cart)= 0.00004567 RMS(Int)= 0.00166961 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00166961 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60925 0.00546 -0.03476 0.05126 0.01608 2.62533 R2 2.92944 -0.00667 0.00068 -0.02626 -0.02544 2.90400 R3 2.31330 -0.00793 0.01846 -0.01992 -0.00130 2.31200 R4 2.61856 0.01488 -0.02300 0.07325 0.05051 2.66907 R5 2.97727 -0.01848 -0.05010 -0.04484 -0.09440 2.88287 R6 2.29365 0.01264 -0.00214 0.02266 0.02051 2.31416 R7 2.82044 0.01640 -0.01347 0.03484 0.02294 2.84338 R8 2.09260 0.00259 -0.01213 0.01570 0.00357 2.09617 R9 2.98544 -0.01697 -0.06305 -0.03381 -0.09711 2.88833 R10 2.12508 -0.00348 -0.00773 -0.00917 -0.01690 2.10819 R11 2.92692 -0.00087 -0.03954 0.02547 -0.01237 2.91455 R12 4.31365 0.01874 0.09003 0.22402 0.31331 4.62696 R13 2.54305 0.00664 -0.00064 0.01771 0.01682 2.55987 R14 2.82205 0.00886 -0.01650 0.04803 0.03099 2.85305 R15 2.06269 0.00237 0.00427 0.00408 0.00834 2.07103 R16 2.83050 0.00891 -0.03974 0.06772 0.02850 2.85900 R17 2.06221 0.00131 0.00087 0.00254 0.00341 2.06563 R18 2.92866 0.00238 -0.01007 0.00780 -0.00250 2.92617 R19 2.09375 0.00414 -0.00168 0.01219 0.01051 2.10426 R20 2.88621 0.00328 -0.01346 0.02200 0.00730 2.89351 R21 2.10345 0.00162 0.00358 0.00088 0.00445 2.10790 R22 2.11659 0.00260 0.00519 0.00275 0.00794 2.12453 R23 2.91322 -0.00352 -0.01084 -0.00113 -0.01262 2.90060 R24 2.11545 0.00171 0.00275 0.00130 0.00405 2.11950 R25 2.10144 0.00093 0.00161 -0.00017 0.00143 2.10288 R26 2.11975 0.00254 -0.00284 0.00698 0.00400 2.12376 A1 1.95110 -0.00293 -0.00291 -0.01421 -0.01919 1.93191 A2 2.11955 -0.00029 -0.01408 0.01378 -0.00249 2.11706 A3 2.19066 0.00384 0.02516 0.00962 0.03466 2.22531 A4 1.88112 0.00259 0.00377 0.00763 0.01205 1.89317 A5 1.96957 -0.00308 0.00472 -0.02629 -0.02242 1.94715 A6 2.03638 -0.00015 -0.00443 0.01447 0.00700 2.04338 A7 2.27358 0.00363 0.00512 0.01692 0.01898 2.29256 A8 1.77796 0.00407 0.00602 0.02758 0.03310 1.81106 A9 1.83081 0.00024 0.01220 0.00923 0.02145 1.85225 A10 1.90971 -0.00003 -0.00556 0.01211 0.00386 1.91357 A11 2.19093 -0.00845 -0.03291 -0.08195 -0.11473 2.07619 A12 1.85014 0.00329 0.01852 0.02644 0.04520 1.89534 A13 1.89043 0.00152 0.00262 0.01523 0.01834 1.90877 A14 1.84330 -0.00062 -0.01144 0.00551 -0.00534 1.83796 A15 1.69822 0.00661 0.04684 0.07498 0.12411 1.82233 A16 1.72361 0.00466 0.01955 0.05028 0.07100 1.79461 A17 2.08301 -0.00114 -0.00681 -0.03302 -0.04719 2.03582 A18 1.99526 -0.00394 -0.01395 -0.02111 -0.03794 1.95732 A19 2.03256 -0.00132 -0.00884 -0.02502 -0.04714 1.98541 A20 2.01253 0.00038 0.00439 -0.00267 -0.00100 2.01153 A21 2.17917 0.00133 0.00598 0.00475 0.01193 2.19110 A22 2.09052 -0.00178 -0.01063 -0.00240 -0.01171 2.07882 A23 1.96559 -0.00197 -0.00676 0.00162 -0.00687 1.95872 A24 2.19876 0.00214 0.01332 -0.00146 0.01268 2.21144 A25 2.11806 -0.00015 -0.00649 -0.00047 -0.00607 2.11199 A26 1.83546 0.00051 -0.01472 0.01897 0.00340 1.83887 A27 1.97479 -0.00010 -0.00413 -0.01809 -0.02213 1.95266 A28 1.95549 -0.00193 -0.00642 -0.01369 -0.01990 1.93558 A29 1.80028 0.00128 0.02640 0.00604 0.03309 1.83337 A30 1.99021 0.00127 0.00331 0.01496 0.01809 2.00830 A31 1.90291 -0.00068 -0.00155 -0.00591 -0.00932 1.89359 A32 1.96273 0.00086 -0.00144 -0.00646 -0.00906 1.95367 A33 1.97009 -0.00191 -0.00406 -0.01129 -0.01482 1.95528 A34 1.81914 0.00090 0.00514 0.01153 0.01687 1.83601 A35 1.90620 0.00208 0.00854 0.02200 0.03069 1.93689 A36 1.89760 -0.00081 -0.00260 -0.00150 -0.00347 1.89413 A37 1.90459 -0.00129 -0.00622 -0.01553 -0.02186 1.88273 A38 1.84618 0.00147 -0.00199 0.02051 0.01710 1.86328 A39 1.92347 -0.00140 -0.00547 -0.00479 -0.01021 1.91327 A40 1.92655 0.00189 0.00838 0.01195 0.02121 1.94775 A41 1.86455 0.00077 0.00646 0.00588 0.01258 1.87713 A42 2.00852 -0.00222 -0.00478 -0.02230 -0.02672 1.98180 A43 1.89298 -0.00058 -0.00296 -0.01081 -0.01396 1.87901 A44 1.94344 -0.00347 -0.02737 -0.01553 -0.04509 1.89835 A45 1.76010 0.00142 0.01580 0.01640 0.03370 1.79380 A46 1.82497 -0.00041 -0.01818 0.01140 -0.00872 1.81625 A47 1.88342 0.00249 0.02076 0.01158 0.03296 1.91638 A48 1.96076 -0.00143 -0.00587 -0.01864 -0.02672 1.93405 A49 2.07900 0.00106 0.01373 -0.00336 0.01007 2.08907 D1 -0.02843 -0.00210 -0.02630 -0.02172 -0.04773 -0.07616 D2 2.90155 0.00130 0.01090 0.02299 0.03113 2.93269 D3 -0.00783 0.00298 0.02269 0.02814 0.04996 0.04213 D4 -2.15961 0.00166 0.01461 0.03096 0.04812 -2.11149 D5 2.05872 0.00036 0.01192 0.02713 0.03574 2.09446 D6 -2.92745 0.00006 -0.00835 -0.01918 -0.02897 -2.95643 D7 1.20395 -0.00125 -0.01642 -0.01637 -0.03081 1.17314 D8 -0.86090 -0.00256 -0.01912 -0.02020 -0.04319 -0.90409 D9 0.05371 0.00074 0.02053 0.00747 0.02793 0.08164 D10 -3.00556 -0.00391 -0.01876 -0.05058 -0.06782 -3.07338 D11 -0.05667 0.00118 -0.00667 0.00970 0.00363 -0.05303 D12 2.24888 -0.00625 -0.03506 -0.06539 -0.10040 2.14848 D13 -2.00953 -0.00439 -0.02822 -0.03725 -0.06547 -2.07500 D14 2.98848 0.00633 0.03814 0.07707 0.11601 3.10449 D15 -0.98916 -0.00111 0.00975 0.00198 0.01198 -0.97718 D16 1.03562 0.00076 0.01660 0.03012 0.04690 1.08252 D17 0.03533 -0.00197 -0.00893 -0.01933 -0.02885 0.00648 D18 1.91975 0.00527 0.03835 0.06184 0.09763 2.01738 D19 -1.83989 -0.00541 -0.01936 -0.07259 -0.09253 -1.93242 D20 -2.02805 -0.00081 -0.01102 -0.00654 -0.01696 -2.04500 D21 -0.14363 0.00643 0.03626 0.07463 0.10952 -0.03411 D22 2.37992 -0.00424 -0.02144 -0.05981 -0.08064 2.29928 D23 2.03266 0.00085 -0.00638 0.01489 0.00862 2.04128 D24 -2.36611 0.00809 0.04090 0.09606 0.13509 -2.23101 D25 0.15744 -0.00258 -0.01681 -0.03838 -0.05506 0.10238 D26 0.80853 0.00503 0.00460 0.07996 0.08505 0.89358 D27 2.76069 0.00679 0.02560 0.08951 0.11561 2.87630 D28 -1.36259 0.00428 0.01501 0.05691 0.07250 -1.29009 D29 -1.09645 -0.00117 -0.00865 0.03078 0.02225 -1.07420 D30 0.85570 0.00059 0.01234 0.04033 0.05282 0.90852 D31 3.01561 -0.00191 0.00176 0.00773 0.00971 3.02532 D32 2.79502 0.00610 0.01753 0.10521 0.12275 2.91777 D33 -1.53602 0.00786 0.03853 0.11476 0.15332 -1.38270 D34 0.62389 0.00535 0.02794 0.08216 0.11021 0.73410 D35 -1.18886 0.00521 0.04426 0.03216 0.07430 -1.11456 D36 3.09984 0.00297 0.02197 0.01650 0.03803 3.13787 D37 0.93263 0.00133 0.00671 0.00830 0.01515 0.94777 D38 0.75928 0.00568 0.03741 0.05873 0.09213 0.85140 D39 -1.23521 0.00345 0.01511 0.04308 0.05586 -1.17935 D40 2.88076 0.00180 -0.00015 0.03488 0.03298 2.91374 D41 -2.98174 -0.00457 -0.01792 -0.07465 -0.09242 -3.07416 D42 1.30696 -0.00680 -0.04021 -0.09031 -0.12869 1.17828 D43 -0.86025 -0.00845 -0.05547 -0.09851 -0.15157 -1.01182 D44 -0.22354 0.00434 0.02118 0.07029 0.09106 -0.13248 D45 2.87601 0.00498 0.02269 0.06210 0.08441 2.96042 D46 2.87062 0.00268 0.01302 0.06212 0.07435 2.94497 D47 -0.31302 0.00332 0.01453 0.05394 0.06770 -0.24532 D48 -0.75408 -0.00503 -0.04180 -0.06760 -0.10868 -0.86276 D49 1.16223 -0.00372 -0.02419 -0.04965 -0.07454 1.08769 D50 -2.79450 -0.00130 0.00651 -0.05966 -0.05463 -2.84913 D51 2.43236 -0.00355 -0.03437 -0.06009 -0.09379 2.33857 D52 -1.93452 -0.00224 -0.01676 -0.04214 -0.05965 -1.99417 D53 0.39193 0.00019 0.01394 -0.05215 -0.03974 0.35220 D54 1.19297 0.00035 -0.00350 -0.05243 -0.05631 1.13666 D55 -0.88025 -0.00032 -0.00483 -0.04276 -0.04771 -0.92796 D56 -2.94118 -0.00094 -0.02028 -0.04696 -0.06777 -3.00895 D57 -1.90878 -0.00033 -0.00552 -0.04464 -0.05060 -1.95938 D58 2.30119 -0.00099 -0.00685 -0.03497 -0.04200 2.25918 D59 0.24025 -0.00161 -0.02230 -0.03918 -0.06206 0.17819 D60 -0.79148 -0.00243 -0.00707 -0.04665 -0.05267 -0.84414 D61 1.37489 -0.00046 0.00005 -0.03115 -0.03040 1.34448 D62 -2.84383 -0.00244 -0.00634 -0.04853 -0.05399 -2.89782 D63 1.18214 -0.00115 -0.01112 -0.02891 -0.04015 1.14199 D64 -2.93468 0.00082 -0.00400 -0.01340 -0.01789 -2.95257 D65 -0.87021 -0.00115 -0.01038 -0.03078 -0.04148 -0.91169 D66 -2.97997 0.00070 0.00573 -0.01106 -0.00506 -2.98502 D67 -0.81361 0.00267 0.01285 0.00445 0.01721 -0.79640 D68 1.25087 0.00069 0.00646 -0.01293 -0.00638 1.24449 D69 -0.30972 0.00162 0.01574 0.04515 0.06123 -0.24849 D70 1.69962 0.00263 0.01957 0.06076 0.08019 1.77981 D71 -2.49298 0.00223 0.01781 0.05188 0.06966 -2.42333 D72 -2.51104 0.00189 0.01558 0.04779 0.06384 -2.44720 D73 -0.50171 0.00290 0.01941 0.06340 0.08280 -0.41890 D74 1.58888 0.00250 0.01764 0.05452 0.07227 1.66115 D75 1.69554 0.00271 0.01961 0.05465 0.07455 1.77010 D76 -2.57830 0.00372 0.02344 0.07026 0.09352 -2.48479 D77 -0.48772 0.00332 0.02167 0.06138 0.08298 -0.40474 D78 1.26209 -0.00256 -0.00955 -0.03368 -0.04334 1.21875 D79 -0.77716 -0.00027 0.00653 -0.02825 -0.02190 -0.79906 D80 -3.03903 -0.00161 -0.01525 -0.00984 -0.02539 -3.06442 D81 -0.78724 -0.00204 -0.00540 -0.04097 -0.04627 -0.83350 D82 -2.82649 0.00025 0.01068 -0.03554 -0.02482 -2.85131 D83 1.19483 -0.00108 -0.01110 -0.01713 -0.02832 1.16651 D84 -2.88951 -0.00047 -0.00335 -0.01752 -0.02106 -2.91058 D85 1.35442 0.00182 0.01273 -0.01209 0.00038 1.35480 D86 -0.90745 0.00048 -0.00905 0.00632 -0.00312 -0.91056 Item Value Threshold Converged? Maximum Force 0.018739 0.000450 NO RMS Force 0.004586 0.000300 NO Maximum Displacement 0.217560 0.001800 NO RMS Displacement 0.056852 0.001200 NO Predicted change in Energy=-2.467324D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.322978 -1.418913 1.474999 2 8 0 -1.913181 -0.345262 2.129973 3 6 0 -1.330769 0.847855 1.648133 4 6 0 -0.352186 0.574354 0.510203 5 6 0 -0.342051 -0.926190 0.399569 6 8 0 -1.491392 -2.568240 1.859104 7 8 0 -1.686135 1.894273 2.175741 8 1 0 -0.707574 1.174087 -0.352611 9 1 0 -0.731563 -1.360361 -0.551404 10 6 0 1.373034 -0.938586 2.192548 11 6 0 1.307946 0.412706 2.261734 12 6 0 1.046222 1.042939 0.911465 13 6 0 2.138498 0.463820 -0.020890 14 6 0 1.977802 -1.045616 -0.221623 15 6 0 0.999996 -1.533792 0.856146 16 1 0 1.114748 2.154111 0.888209 17 1 0 2.176759 0.995129 -1.000934 18 1 0 1.507550 -1.244828 -1.220192 19 1 0 0.783055 -2.632082 0.954738 20 1 0 1.380934 1.024970 3.164305 21 1 0 1.721471 -1.601404 2.992772 22 1 0 2.959888 -1.568472 -0.200637 23 1 0 3.110571 0.651855 0.511704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.389265 0.000000 3 C 2.273384 1.412409 0.000000 4 C 2.417930 2.430236 1.525552 0.000000 5 C 1.536732 2.408366 2.384053 1.504651 0.000000 6 O 1.223459 2.278795 3.426370 3.604611 2.479426 7 O 3.405896 2.251480 1.224601 2.509107 3.593934 8 H 3.231491 3.150417 2.120795 1.109247 2.260652 9 H 2.111756 3.101037 3.173834 2.239209 1.115604 10 C 2.830914 3.339934 3.286078 2.845287 2.481218 11 C 3.300840 3.311727 2.743843 2.418683 2.825383 12 C 3.462860 3.488543 2.496162 1.528440 2.463090 13 C 4.214759 4.657996 3.868970 2.549076 2.874376 14 C 3.730018 4.600027 4.245923 2.930652 2.404550 15 C 2.406738 3.394383 3.425193 2.528311 1.542314 16 H 4.365013 4.117911 2.874777 2.188702 3.442279 17 H 4.919960 5.322295 4.397953 2.975928 3.463708 18 H 3.912320 4.871778 4.545620 3.124470 2.479149 19 H 2.485524 3.725643 4.130255 3.430396 2.117580 20 H 4.017146 3.714643 3.111829 3.201721 3.797298 21 H 3.406701 3.941194 4.138005 3.898349 3.382120 22 H 4.601420 5.538482 5.259878 4.008346 3.416954 23 H 4.987221 5.371323 4.588614 3.463625 3.797815 6 7 8 9 10 6 O 0.000000 7 O 4.477969 0.000000 8 H 4.417133 2.805140 0.000000 9 H 2.801225 4.352146 2.542345 0.000000 10 C 3.312385 4.169399 3.907704 3.483747 0.000000 11 C 4.109069 3.341700 3.387746 3.900911 1.354627 12 C 4.514213 3.128728 2.165846 3.328116 2.382105 13 C 5.089584 4.636723 2.952058 3.441850 2.729833 14 C 4.322397 5.273968 3.486472 2.747450 2.491068 15 C 2.878024 4.550633 3.421915 2.238207 1.509767 16 H 5.480438 3.093574 2.412663 4.222897 3.366421 17 H 5.859415 5.081503 2.961710 3.769448 3.818842 18 H 4.497458 5.620137 3.392731 2.339711 3.429092 19 H 2.448482 5.298645 4.291627 2.485922 2.179031 20 H 4.781732 3.337643 4.093018 4.894787 2.190874 21 H 3.541534 4.949654 4.979477 4.317020 1.095944 22 H 5.005593 6.262851 4.582031 3.713914 2.939761 23 H 5.776033 5.226950 3.949430 4.465557 2.893747 11 12 13 14 15 11 C 0.000000 12 C 1.512917 0.000000 13 C 2.429567 1.548461 0.000000 14 C 2.956767 2.552213 1.531180 0.000000 15 C 2.420613 2.577740 2.460861 1.534930 0.000000 16 H 2.226294 1.113525 2.175226 3.494974 3.689827 17 H 3.426229 2.222086 1.115455 2.193524 3.350964 18 H 3.861485 3.160801 2.180803 1.121590 2.156917 19 H 3.354770 3.684686 3.517625 2.308273 1.123843 20 H 1.093082 2.277640 3.321785 4.013488 3.466983 21 H 2.182214 3.432252 3.677121 3.272146 2.256162 22 H 3.566125 3.423209 2.199364 1.112794 2.226919 23 H 2.523737 2.138759 1.124250 2.168488 3.057813 16 17 18 19 20 16 H 0.000000 17 H 2.457634 0.000000 18 H 4.019010 2.348047 0.000000 19 H 4.798134 4.350140 2.679494 0.000000 20 H 2.554687 4.240689 4.938808 4.314357 0.000000 21 H 4.347549 4.785285 4.233435 2.469110 2.653908 22 H 4.295085 2.797466 1.803753 2.684168 4.532314 23 H 2.526230 1.810502 3.027631 4.049426 3.188596 21 22 23 21 H 0.000000 22 H 3.425292 0.000000 23 H 3.628011 2.336662 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.332569 1.208324 -0.229377 2 8 0 2.168435 0.138313 0.064666 3 6 0 1.481896 -1.060150 -0.230715 4 6 0 0.124342 -0.785632 -0.870244 5 6 0 0.022497 0.715555 -0.863755 6 8 0 1.601914 2.344407 0.136163 7 8 0 2.050937 -2.109972 0.040788 8 1 0 0.128231 -1.319453 -1.842585 9 1 0 -0.010789 1.219037 -1.858728 10 6 0 -0.841670 0.538735 1.455381 11 6 0 -0.710660 -0.808389 1.399620 12 6 0 -0.984785 -1.353220 0.015086 13 6 0 -2.375179 -0.790925 -0.370089 14 6 0 -2.356231 0.733476 -0.512766 15 6 0 -1.047949 1.221415 0.124670 16 1 0 -1.020795 -2.463874 -0.056254 17 1 0 -2.781175 -1.273087 -1.290375 18 1 0 -2.326645 1.009725 -1.599400 19 1 0 -0.845490 2.323888 0.205827 20 1 0 -0.400299 -1.468877 2.213414 21 1 0 -0.866017 1.139032 2.371975 22 1 0 -3.266117 1.197555 -0.071121 23 1 0 -3.050173 -1.061067 0.487434 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3014589 0.9434318 0.6897232 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.9343563134 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.137745594931 A.U. after 13 cycles Convg = 0.8867D-08 -V/T = 0.9971 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 0.007908873 -0.000000508 -0.001834836 2 8 0.000138696 0.006115567 -0.000194272 3 6 -0.008318442 0.005954291 0.004196496 4 6 -0.001036260 0.017914781 0.008464665 5 6 -0.025163140 -0.027675106 0.015523525 6 8 -0.013678065 0.011118926 0.002475808 7 8 0.000155565 -0.015313345 -0.003427414 8 1 -0.001854678 -0.004646601 -0.011119564 9 1 0.007684452 0.004533396 -0.006804026 10 6 0.004063826 0.008871941 -0.002743247 11 6 0.002158200 -0.012000640 -0.005170979 12 6 0.012174749 -0.003641045 0.002061813 13 6 0.000584554 -0.000695528 0.002808126 14 6 -0.005752955 0.003525150 0.004608113 15 6 0.005923317 0.004573662 -0.005584221 16 1 -0.001168879 0.002389127 0.004851596 17 1 -0.003393349 0.000125411 0.000233780 18 1 0.003166579 -0.001038757 -0.001857484 19 1 0.015322873 -0.000735429 -0.005215443 20 1 0.004692355 -0.000059426 -0.001839174 21 1 -0.005600009 0.000385106 0.000469302 22 1 0.000536178 -0.000601102 0.003689519 23 1 0.001455562 0.000900130 -0.003592085 ------------------------------------------------------------------- Cartesian Forces: Max 0.027675106 RMS 0.007717973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.014607029 RMS 0.003365048 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= -2.37D-02 DEPred=-2.47D-02 R= 9.61D-01 SS= 1.41D+00 RLast= 7.65D-01 DXNew= 1.4270D+00 2.2958D+00 Trust test= 9.61D-01 RLast= 7.65D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00476 0.00791 0.00828 0.00978 0.01149 Eigenvalues --- 0.01313 0.01515 0.01604 0.02008 0.02549 Eigenvalues --- 0.03247 0.03806 0.03910 0.04430 0.04711 Eigenvalues --- 0.04939 0.05152 0.05348 0.05663 0.06055 Eigenvalues --- 0.06319 0.07262 0.07404 0.07590 0.08110 Eigenvalues --- 0.08154 0.08588 0.08708 0.09539 0.10525 Eigenvalues --- 0.12241 0.14941 0.15710 0.15952 0.15982 Eigenvalues --- 0.19176 0.23290 0.23845 0.24114 0.24737 Eigenvalues --- 0.25339 0.25795 0.28327 0.28740 0.30454 Eigenvalues --- 0.31268 0.32361 0.33103 0.33740 0.34355 Eigenvalues --- 0.36746 0.37140 0.37211 0.37229 0.37230 Eigenvalues --- 0.37230 0.37231 0.37862 0.38014 0.43877 Eigenvalues --- 0.51930 0.84055 0.85400 RFO step: Lambda=-1.56691112D-02 EMin= 4.75663966D-03 Quartic linear search produced a step of 0.51774. Iteration 1 RMS(Cart)= 0.05456349 RMS(Int)= 0.01193393 Iteration 2 RMS(Cart)= 0.01002975 RMS(Int)= 0.00177316 Iteration 3 RMS(Cart)= 0.00007922 RMS(Int)= 0.00177161 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00177161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62533 -0.00094 0.00833 -0.01430 -0.00605 2.61928 R2 2.90400 -0.00845 -0.01317 -0.03480 -0.04696 2.85705 R3 2.31200 -0.01084 -0.00067 -0.01100 -0.01130 2.30070 R4 2.66907 -0.00877 0.02615 -0.03969 -0.01337 2.65570 R5 2.88287 0.00364 -0.04887 0.02005 -0.02870 2.85418 R6 2.31416 -0.01461 0.01062 -0.02511 -0.01449 2.29967 R7 2.84338 0.01000 0.01188 0.02785 0.04133 2.88471 R8 2.09617 0.00673 0.00185 0.01998 0.02182 2.11799 R9 2.88833 0.01092 -0.05028 0.05249 0.00173 2.89007 R10 2.10819 0.00135 -0.00875 0.00337 -0.00538 2.10281 R11 2.91455 0.00458 -0.00641 0.00429 0.00054 2.91509 R12 4.62696 0.01392 0.16221 0.19691 0.35776 4.98472 R13 2.55987 -0.00829 0.00871 -0.03040 -0.02238 2.53750 R14 2.85305 -0.00213 0.01605 -0.02704 -0.01113 2.84191 R15 2.07103 -0.00167 0.00432 -0.00614 -0.00182 2.06921 R16 2.85900 -0.00294 0.01475 -0.02403 -0.00967 2.84933 R17 2.06563 -0.00124 0.00177 -0.00487 -0.00310 2.06252 R18 2.92617 -0.00283 -0.00129 -0.01937 -0.02107 2.90510 R19 2.10426 0.00221 0.00544 0.00435 0.00979 2.11405 R20 2.89351 -0.00227 0.00378 -0.01509 -0.01226 2.88125 R21 2.10790 -0.00026 0.00231 -0.00179 0.00051 2.10842 R22 2.12453 -0.00029 0.00411 -0.00197 0.00214 2.12667 R23 2.90060 -0.00457 -0.00654 -0.01930 -0.02620 2.87440 R24 2.11950 0.00051 0.00209 0.00041 0.00251 2.12201 R25 2.10288 0.00083 0.00074 0.00165 0.00239 2.10527 R26 2.12376 -0.00010 0.00207 -0.00311 -0.00120 2.12256 A1 1.93191 0.00429 -0.00993 0.01805 0.00598 1.93790 A2 2.11706 -0.00456 -0.00129 -0.01941 -0.02367 2.09339 A3 2.22531 0.00051 0.01794 0.00751 0.02537 2.25069 A4 1.89317 0.00031 0.00624 -0.00268 0.00461 1.89777 A5 1.94715 0.00110 -0.01161 0.01188 0.00028 1.94743 A6 2.04338 -0.00710 0.00362 -0.03643 -0.03415 2.00922 A7 2.29256 0.00600 0.00983 0.02506 0.03353 2.32609 A8 1.81106 -0.00285 0.01714 -0.02072 -0.00504 1.80602 A9 1.85225 0.00038 0.01110 0.01718 0.02587 1.87812 A10 1.91357 0.00609 0.00200 0.04181 0.04257 1.95615 A11 2.07619 -0.00189 -0.05940 -0.03994 -0.09831 1.97788 A12 1.89534 -0.00289 0.02340 -0.01000 0.01324 1.90858 A13 1.90877 0.00190 0.00949 0.01780 0.02534 1.93411 A14 1.83796 -0.00288 -0.00277 -0.00471 -0.00638 1.83158 A15 1.82233 0.00289 0.06426 0.04521 0.11278 1.93511 A16 1.79461 0.00560 0.03676 0.03419 0.07157 1.86618 A17 2.03582 0.00022 -0.02443 -0.02550 -0.05854 1.97728 A18 1.95732 -0.00265 -0.01964 -0.01025 -0.03290 1.92443 A19 1.98541 -0.00189 -0.02441 -0.02246 -0.06118 1.92423 A20 2.01153 0.00201 -0.00052 0.00173 -0.00064 2.01089 A21 2.19110 -0.00086 0.00618 0.00041 0.00736 2.19847 A22 2.07882 -0.00115 -0.00606 -0.00055 -0.00579 2.07303 A23 1.95872 0.00208 -0.00356 0.01536 0.00969 1.96842 A24 2.21144 -0.00071 0.00657 -0.00556 0.00199 2.21343 A25 2.11199 -0.00135 -0.00314 -0.00896 -0.01110 2.10090 A26 1.83887 0.00250 0.00176 0.02698 0.02836 1.86723 A27 1.95266 0.00055 -0.01146 -0.01331 -0.02559 1.92707 A28 1.93558 -0.00103 -0.01030 -0.00060 -0.01037 1.92522 A29 1.83337 -0.00375 0.01713 -0.01501 0.00294 1.83630 A30 2.00830 0.00051 0.00937 -0.01632 -0.00688 2.00142 A31 1.89359 0.00113 -0.00482 0.01655 0.01080 1.90439 A32 1.95367 0.00024 -0.00469 -0.00800 -0.01422 1.93945 A33 1.95528 -0.00070 -0.00767 -0.00987 -0.01668 1.93859 A34 1.83601 0.00052 0.00874 0.01540 0.02440 1.86041 A35 1.93689 0.00108 0.01589 -0.00049 0.01519 1.95208 A36 1.89413 -0.00102 -0.00180 0.00475 0.00394 1.89807 A37 1.88273 -0.00020 -0.01132 -0.00015 -0.01161 1.87112 A38 1.86328 0.00166 0.00885 0.01860 0.02611 1.88939 A39 1.91327 0.00073 -0.00529 0.00687 0.00124 1.91450 A40 1.94775 -0.00135 0.01098 -0.01132 0.00053 1.94828 A41 1.87713 0.00004 0.00651 0.00830 0.01461 1.89174 A42 1.98180 -0.00112 -0.01383 -0.02039 -0.03365 1.94815 A43 1.87901 0.00014 -0.00723 -0.00069 -0.00804 1.87097 A44 1.89835 0.00240 -0.02334 0.01966 -0.00444 1.89392 A45 1.79380 0.00218 0.01745 0.01143 0.02937 1.82317 A46 1.81625 -0.00177 -0.00451 0.02360 0.01918 1.83543 A47 1.91638 -0.00375 0.01706 -0.02302 -0.00583 1.91055 A48 1.93405 0.00137 -0.01383 0.00370 -0.01073 1.92331 A49 2.08907 0.00017 0.00521 -0.02623 -0.02209 2.06698 D1 -0.07616 -0.00120 -0.02471 0.01082 -0.01338 -0.08954 D2 2.93269 0.00070 0.01612 0.05735 0.07107 3.00376 D3 0.04213 0.00168 0.02587 0.00741 0.03208 0.07421 D4 -2.11149 0.00140 0.02492 0.01645 0.04479 -2.06670 D5 2.09446 -0.00003 0.01850 0.00876 0.02388 2.11834 D6 -2.95643 0.00009 -0.01500 -0.04024 -0.05714 -3.01357 D7 1.17314 -0.00019 -0.01595 -0.03120 -0.04444 1.12870 D8 -0.90409 -0.00162 -0.02236 -0.03889 -0.06535 -0.96944 D9 0.08164 -0.00009 0.01446 -0.02611 -0.01228 0.06936 D10 -3.07338 0.00009 -0.03512 0.00836 -0.02648 -3.09986 D11 -0.05303 0.00109 0.00188 0.02967 0.03149 -0.02154 D12 2.14848 -0.00243 -0.05198 -0.01899 -0.07191 2.07658 D13 -2.07500 0.00317 -0.03390 0.03324 -0.00093 -2.07593 D14 3.10449 0.00102 0.06007 -0.01058 0.04991 -3.12878 D15 -0.97718 -0.00251 0.00620 -0.05924 -0.05349 -1.03066 D16 1.08252 0.00309 0.02428 -0.00700 0.01749 1.10001 D17 0.00648 -0.00163 -0.01494 -0.02141 -0.03627 -0.02979 D18 2.01738 0.00010 0.05055 0.01778 0.06624 2.08361 D19 -1.93242 -0.00543 -0.04790 -0.05424 -0.10126 -2.03368 D20 -2.04500 0.00109 -0.00878 -0.00517 -0.01351 -2.05851 D21 -0.03411 0.00282 0.05670 0.03401 0.08900 0.05489 D22 2.29928 -0.00271 -0.04175 -0.03800 -0.07850 2.22078 D23 2.04128 0.00264 0.00446 0.01167 0.01625 2.05753 D24 -2.23101 0.00437 0.06994 0.05085 0.11876 -2.11226 D25 0.10238 -0.00116 -0.02851 -0.02116 -0.04874 0.05364 D26 0.89358 0.00154 0.04403 0.03173 0.07623 0.96981 D27 2.87630 -0.00122 0.05986 0.02278 0.08283 2.95913 D28 -1.29009 -0.00011 0.03754 0.03435 0.07231 -1.21778 D29 -1.07420 0.00329 0.01152 0.03994 0.05181 -1.02239 D30 0.90852 0.00053 0.02735 0.03100 0.05841 0.96693 D31 3.02532 0.00164 0.00503 0.04256 0.04788 3.07320 D32 2.91777 0.00652 0.06355 0.08612 0.15044 3.06820 D33 -1.38270 0.00376 0.07938 0.07718 0.15704 -1.22566 D34 0.73410 0.00486 0.05706 0.08874 0.14651 0.88061 D35 -1.11456 0.00030 0.03847 -0.00057 0.03689 -1.07767 D36 3.13787 0.00249 0.01969 0.01170 0.03088 -3.11443 D37 0.94777 0.00208 0.00784 0.02513 0.03236 0.98013 D38 0.85140 -0.00113 0.04770 0.00803 0.05282 0.90422 D39 -1.17935 0.00105 0.02892 0.02031 0.04681 -1.13254 D40 2.91374 0.00065 0.01707 0.03373 0.04828 2.96202 D41 -3.07416 -0.00546 -0.04785 -0.06347 -0.10861 3.10042 D42 1.17828 -0.00328 -0.06663 -0.05120 -0.11462 1.06365 D43 -1.01182 -0.00368 -0.07847 -0.03777 -0.11315 -1.12497 D44 -0.13248 0.00144 0.04715 0.02798 0.07470 -0.05778 D45 2.96042 0.00185 0.04370 0.04788 0.09142 3.05183 D46 2.94497 0.00150 0.03850 0.05722 0.09518 3.04015 D47 -0.24532 0.00190 0.03505 0.07712 0.11190 -0.13342 D48 -0.86276 -0.00263 -0.05627 -0.02631 -0.08243 -0.94518 D49 1.08769 -0.00073 -0.03859 -0.01428 -0.05311 1.03457 D50 -2.84913 -0.00261 -0.02828 -0.06769 -0.09709 -2.94622 D51 2.33857 -0.00269 -0.04856 -0.05356 -0.10184 2.23673 D52 -1.99417 -0.00078 -0.03088 -0.04153 -0.07253 -2.06670 D53 0.35220 -0.00266 -0.02057 -0.09495 -0.11651 0.23569 D54 1.13666 -0.00143 -0.02915 -0.03756 -0.06703 1.06964 D55 -0.92796 -0.00147 -0.02470 -0.02786 -0.05231 -0.98026 D56 -3.00895 -0.00060 -0.03509 -0.02882 -0.06379 -3.07274 D57 -1.95938 -0.00182 -0.02620 -0.05622 -0.08290 -2.04228 D58 2.25918 -0.00186 -0.02175 -0.04653 -0.06818 2.19100 D59 0.17819 -0.00099 -0.03213 -0.04748 -0.07967 0.09852 D60 -0.84414 -0.00220 -0.02727 -0.03895 -0.06509 -0.90924 D61 1.34448 -0.00112 -0.01574 -0.05358 -0.06865 1.27583 D62 -2.89782 -0.00141 -0.02795 -0.04968 -0.07686 -2.97467 D63 1.14199 -0.00109 -0.02079 -0.02186 -0.04235 1.09964 D64 -2.95257 -0.00001 -0.00926 -0.03649 -0.04591 -2.99848 D65 -0.91169 -0.00030 -0.02147 -0.03259 -0.05411 -0.96580 D66 -2.98502 -0.00204 -0.00262 -0.04092 -0.04288 -3.02791 D67 -0.79640 -0.00096 0.00891 -0.05555 -0.04644 -0.84284 D68 1.24449 -0.00125 -0.00330 -0.05165 -0.05464 1.18984 D69 -0.24849 0.00097 0.03170 0.03286 0.06495 -0.18354 D70 1.77981 0.00230 0.04152 0.05630 0.09772 1.87753 D71 -2.42333 0.00209 0.03606 0.05280 0.08884 -2.33449 D72 -2.44720 0.00087 0.03305 0.05242 0.08617 -2.36103 D73 -0.41890 0.00220 0.04287 0.07586 0.11894 -0.29997 D74 1.66115 0.00200 0.03742 0.07236 0.11006 1.77120 D75 1.77010 0.00112 0.03860 0.04997 0.08893 1.85903 D76 -2.48479 0.00245 0.04842 0.07341 0.12170 -2.36309 D77 -0.40474 0.00224 0.04296 0.06991 0.11281 -0.29192 D78 1.21875 0.00228 -0.02244 -0.00552 -0.02800 1.19075 D79 -0.79906 0.00002 -0.01134 -0.02407 -0.03541 -0.83447 D80 -3.06442 0.00172 -0.01315 0.01916 0.00592 -3.05850 D81 -0.83350 0.00056 -0.02395 -0.02727 -0.05128 -0.88479 D82 -2.85131 -0.00170 -0.01285 -0.04581 -0.05869 -2.91000 D83 1.16651 0.00000 -0.01466 -0.00259 -0.01736 1.14915 D84 -2.91058 0.00104 -0.01091 -0.01971 -0.03083 -2.94141 D85 1.35480 -0.00122 0.00020 -0.03825 -0.03824 1.31656 D86 -0.91056 0.00048 -0.00161 0.00498 0.00309 -0.90748 Item Value Threshold Converged? Maximum Force 0.014607 0.000450 NO RMS Force 0.003365 0.000300 NO Maximum Displacement 0.319898 0.001800 NO RMS Displacement 0.058449 0.001200 NO Predicted change in Energy=-1.323845D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.354384 -1.400052 1.494838 2 8 0 -1.961747 -0.310765 2.099597 3 6 0 -1.361223 0.865333 1.618834 4 6 0 -0.337639 0.568928 0.548495 5 6 0 -0.358018 -0.954200 0.448766 6 8 0 -1.617877 -2.528134 1.869342 7 8 0 -1.778622 1.897004 2.111137 8 1 0 -0.672242 1.079692 -0.391367 9 1 0 -0.648644 -1.325259 -0.559242 10 6 0 1.392432 -0.964108 2.195285 11 6 0 1.383445 0.376618 2.269097 12 6 0 1.063773 1.031894 0.949294 13 6 0 2.110675 0.486868 -0.035727 14 6 0 1.972977 -1.022171 -0.204614 15 6 0 1.011681 -1.534653 0.856946 16 1 0 1.115814 2.149357 0.957995 17 1 0 2.057247 1.020705 -1.013997 18 1 0 1.540212 -1.251926 -1.214995 19 1 0 0.848166 -2.642780 0.940102 20 1 0 1.550217 0.983770 3.160611 21 1 0 1.684414 -1.650319 2.997059 22 1 0 2.960807 -1.533832 -0.145268 23 1 0 3.119182 0.710383 0.410865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.386062 0.000000 3 C 2.268786 1.405336 0.000000 4 C 2.409609 2.411951 1.510366 0.000000 5 C 1.511884 2.389811 2.384570 1.526525 0.000000 6 O 1.217478 2.255657 3.412366 3.602143 2.466282 7 O 3.380884 2.215381 1.216934 2.506405 3.593181 8 H 3.189391 3.130671 2.135779 1.120794 2.222898 9 H 2.173225 3.134145 3.170248 2.216246 1.112757 10 C 2.868043 3.418557 3.355855 2.838179 2.472752 11 C 3.354362 3.419289 2.862671 2.441226 2.849101 12 C 3.472674 3.504241 2.521236 1.529357 2.493309 13 C 4.231989 4.666953 3.864567 2.518391 2.899286 14 C 3.755298 4.614926 4.243173 2.904774 2.421789 15 C 2.454239 3.447225 3.459925 2.518106 1.542600 16 H 4.357566 4.102053 2.867252 2.185857 3.473263 17 H 4.877862 5.255435 4.317623 2.894989 3.445784 18 H 3.967849 4.912843 4.575117 3.154636 2.541657 19 H 2.589079 3.831231 4.201063 3.445947 2.132509 20 H 4.110245 3.890432 3.296602 3.249499 3.840728 21 H 3.399059 3.986770 4.183768 3.874174 3.339148 22 H 4.618302 5.546787 5.248617 3.972738 3.421030 23 H 5.063765 5.450725 4.642975 3.462450 3.855281 6 7 8 9 10 6 O 0.000000 7 O 4.434653 0.000000 8 H 4.361358 2.855626 0.000000 9 H 2.878253 4.334830 2.410919 0.000000 10 C 3.407988 4.271841 3.889829 3.447295 0.000000 11 C 4.195870 3.512149 3.434855 3.876245 1.342786 12 C 4.550993 3.190220 2.193947 3.280887 2.375823 13 C 5.159615 4.660916 2.867499 3.342411 2.756559 14 C 4.411740 5.287606 3.383769 2.662803 2.469801 15 C 2.987729 4.597288 3.350923 2.192285 1.503876 16 H 5.493864 3.125888 2.482359 4.181898 3.361705 17 H 5.866382 5.024764 2.800225 3.610013 3.831572 18 H 4.595146 5.656286 3.318096 2.286150 3.425593 19 H 2.637802 5.374102 4.235711 2.494862 2.165560 20 H 4.902822 3.607847 4.191071 4.899378 2.179673 21 H 3.598255 5.035968 4.948558 4.265689 1.094980 22 H 5.100160 6.270899 4.482200 3.639094 2.874469 23 H 5.920716 5.318597 3.892925 4.391065 2.994952 11 12 13 14 15 11 C 0.000000 12 C 1.507799 0.000000 13 C 2.419346 1.537310 0.000000 14 C 2.902311 2.525339 1.524691 0.000000 15 C 2.405273 2.568737 2.468036 1.521065 0.000000 16 H 2.221084 1.118707 2.177407 3.484964 3.686866 17 H 3.412852 2.200369 1.115727 2.198987 3.335190 18 H 3.849108 3.182291 2.177040 1.122917 2.156901 19 H 3.342083 3.681005 3.512957 2.280778 1.123208 20 H 1.091440 2.264700 3.282926 3.940465 3.455336 21 H 2.174623 3.431152 3.734576 3.275446 2.246338 22 H 3.459342 3.373389 2.194983 1.114058 2.191694 23 H 2.564606 2.148948 1.125384 2.166643 3.111388 16 17 18 19 20 16 H 0.000000 17 H 2.459451 0.000000 18 H 4.058414 2.339354 0.000000 19 H 4.799638 4.324523 2.656661 0.000000 20 H 2.529588 4.205448 4.913691 4.309918 0.000000 21 H 4.349554 4.833419 4.233310 2.432152 2.642571 22 H 4.264629 2.845482 1.800521 2.621267 4.388270 23 H 2.526555 1.803950 2.997870 4.084275 3.177655 21 22 23 21 H 0.000000 22 H 3.393666 0.000000 23 H 3.784160 2.317513 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.372119 1.174150 -0.201533 2 8 0 2.184829 0.085867 0.074713 3 6 0 1.474259 -1.092313 -0.211560 4 6 0 0.119226 -0.792831 -0.807715 5 6 0 0.067624 0.732719 -0.825411 6 8 0 1.731478 2.295234 0.108766 7 8 0 2.067564 -2.126035 0.034078 8 1 0 0.090428 -1.249715 -1.830754 9 1 0 -0.046671 1.157243 -1.847636 10 6 0 -0.905326 0.598466 1.443917 11 6 0 -0.840134 -0.742717 1.436545 12 6 0 -1.021260 -1.328508 0.059047 13 6 0 -2.371559 -0.785355 -0.435928 14 6 0 -2.339803 0.733779 -0.562045 15 6 0 -1.063524 1.239659 0.092810 16 1 0 -1.041840 -2.446539 0.026041 17 1 0 -2.675004 -1.275026 -1.391433 18 1 0 -2.320033 1.023087 -1.646874 19 1 0 -0.905086 2.349018 0.169077 20 1 0 -0.649208 -1.393030 2.292045 21 1 0 -0.892307 1.238022 2.332613 22 1 0 -3.245243 1.202138 -0.112663 23 1 0 -3.135732 -1.068025 0.340363 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3128034 0.9188372 0.6796958 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.0453530037 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.151430699549 A.U. after 13 cycles Convg = 0.6361D-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 0.002054922 -0.001657314 -0.008655284 2 8 -0.002237894 0.001308117 0.003890174 3 6 -0.005372447 0.000348837 0.001647123 4 6 -0.001574284 0.008404512 -0.004174831 5 6 0.000773647 -0.007782338 0.005772566 6 8 -0.010734703 -0.002925899 0.006796944 7 8 -0.001837811 0.004819889 0.002194934 8 1 0.001946014 -0.001563970 -0.001771890 9 1 -0.001924674 -0.000338267 -0.003125435 10 6 0.005522392 -0.003462032 0.001233765 11 6 -0.002107624 0.002140180 -0.001438626 12 6 0.004715392 0.003633697 0.000978392 13 6 0.005437292 0.001977539 0.000134847 14 6 0.000039976 -0.000479037 -0.005392034 15 6 -0.006460569 -0.003845661 0.004292603 16 1 -0.000847069 -0.000398421 0.004362078 17 1 -0.002677082 -0.001146230 -0.001069448 18 1 0.002268911 -0.000608534 -0.000842859 19 1 0.011234865 -0.000185255 -0.005679929 20 1 0.002808645 0.000490505 0.000050829 21 1 -0.002725731 0.000464939 0.000971646 22 1 0.001963883 0.000002313 0.002265826 23 1 -0.000266048 0.000802430 -0.002441391 ------------------------------------------------------------------- Cartesian Forces: Max 0.011234865 RMS 0.003808363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010199555 RMS 0.001939982 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= -1.37D-02 DEPred=-1.32D-02 R= 1.03D+00 SS= 1.41D+00 RLast= 8.07D-01 DXNew= 2.4000D+00 2.4201D+00 Trust test= 1.03D+00 RLast= 8.07D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00462 0.00783 0.00833 0.01003 0.01083 Eigenvalues --- 0.01306 0.01481 0.01619 0.01975 0.02229 Eigenvalues --- 0.03277 0.03739 0.03969 0.04535 0.04727 Eigenvalues --- 0.04920 0.05126 0.05231 0.05612 0.06133 Eigenvalues --- 0.06522 0.07114 0.07495 0.07657 0.08028 Eigenvalues --- 0.08195 0.08480 0.08621 0.09399 0.10456 Eigenvalues --- 0.12294 0.14805 0.15952 0.15994 0.16019 Eigenvalues --- 0.19240 0.23311 0.24040 0.24133 0.24944 Eigenvalues --- 0.25374 0.25979 0.28284 0.29356 0.30442 Eigenvalues --- 0.30957 0.32558 0.33487 0.33846 0.34306 Eigenvalues --- 0.35734 0.37162 0.37217 0.37230 0.37230 Eigenvalues --- 0.37230 0.37268 0.37485 0.37862 0.43206 Eigenvalues --- 0.53545 0.85199 0.87191 RFO step: Lambda=-6.25802797D-03 EMin= 4.61716503D-03 Quartic linear search produced a step of 0.52333. Iteration 1 RMS(Cart)= 0.05294362 RMS(Int)= 0.01099820 Iteration 2 RMS(Cart)= 0.00942388 RMS(Int)= 0.00095111 Iteration 3 RMS(Cart)= 0.00006909 RMS(Int)= 0.00094891 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00094891 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61928 0.00598 -0.00317 0.02016 0.01717 2.63645 R2 2.85705 -0.00016 -0.02457 0.01172 -0.01245 2.84460 R3 2.30070 0.00437 -0.00591 0.01637 0.01063 2.31133 R4 2.65570 0.00261 -0.00699 0.01108 0.00429 2.65999 R5 2.85418 0.00822 -0.01502 0.02364 0.00858 2.86276 R6 2.29967 0.00560 -0.00758 0.01399 0.00641 2.30608 R7 2.88471 0.00916 0.02163 0.01575 0.03846 2.92318 R8 2.11799 0.00019 0.01142 -0.00730 0.00412 2.12212 R9 2.89007 0.00629 0.00091 0.00983 0.01052 2.90059 R10 2.10281 0.00345 -0.00282 0.01179 0.00897 2.11178 R11 2.91509 0.00271 0.00028 0.00858 0.01040 2.92550 R12 4.98472 0.01020 0.18723 0.15980 0.34647 5.33119 R13 2.53750 0.00444 -0.01171 0.01487 0.00213 2.53963 R14 2.84191 0.00279 -0.00583 0.00678 0.00086 2.84278 R15 2.06921 -0.00031 -0.00095 0.00007 -0.00088 2.06833 R16 2.84933 0.00019 -0.00506 -0.00185 -0.00767 2.84166 R17 2.06252 0.00074 -0.00162 0.00328 0.00166 2.06418 R18 2.90510 0.00425 -0.01103 0.01940 0.00806 2.91315 R19 2.11405 -0.00040 0.00512 -0.00458 0.00054 2.11459 R20 2.88125 0.00277 -0.00642 0.01481 0.00812 2.88937 R21 2.10842 0.00052 0.00027 0.00185 0.00212 2.11054 R22 2.12667 -0.00105 0.00112 -0.00393 -0.00281 2.12386 R23 2.87440 0.00604 -0.01371 0.03240 0.01878 2.89317 R24 2.12201 0.00001 0.00131 -0.00085 0.00046 2.12246 R25 2.10527 0.00186 0.00125 0.00590 0.00715 2.11242 R26 2.12256 -0.00066 -0.00063 -0.00482 -0.00547 2.11708 A1 1.93790 0.00073 0.00313 -0.00336 -0.00133 1.93656 A2 2.09339 -0.00224 -0.01239 -0.01924 -0.03259 2.06080 A3 2.25069 0.00148 0.01328 0.01996 0.03340 2.28408 A4 1.89777 0.00149 0.00241 0.01013 0.01283 1.91060 A5 1.94743 -0.00153 0.00015 -0.00871 -0.00864 1.93879 A6 2.00922 0.00092 -0.01787 0.01258 -0.00531 2.00391 A7 2.32609 0.00062 0.01755 -0.00343 0.01412 2.34021 A8 1.80602 -0.00075 -0.00264 0.00423 0.00073 1.80675 A9 1.87812 0.00007 0.01354 0.00568 0.01790 1.89602 A10 1.95615 0.00213 0.02228 0.00738 0.02947 1.98561 A11 1.97788 0.00024 -0.05145 0.00526 -0.04570 1.93218 A12 1.90858 -0.00105 0.00693 -0.00156 0.00484 1.91342 A13 1.93411 -0.00054 0.01326 -0.01880 -0.00735 1.92676 A14 1.83158 0.00011 -0.00334 0.00212 -0.00084 1.83074 A15 1.93511 -0.00092 0.05902 -0.02773 0.03281 1.96792 A16 1.86618 0.00140 0.03746 0.02022 0.05788 1.92407 A17 1.97728 -0.00010 -0.03063 -0.00445 -0.03865 1.93863 A18 1.92443 -0.00040 -0.01722 0.00428 -0.01463 1.90979 A19 1.92423 0.00000 -0.03202 0.00654 -0.03223 1.89200 A20 2.01089 -0.00029 -0.00033 -0.00627 -0.00729 2.00360 A21 2.19847 -0.00039 0.00385 -0.00015 0.00372 2.20219 A22 2.07303 0.00069 -0.00303 0.00735 0.00434 2.07737 A23 1.96842 0.00127 0.00507 0.01113 0.01484 1.98326 A24 2.21343 -0.00065 0.00104 -0.00445 -0.00309 2.21034 A25 2.10090 -0.00060 -0.00581 -0.00585 -0.01134 2.08956 A26 1.86723 0.00086 0.01484 0.00341 0.01852 1.88574 A27 1.92707 -0.00036 -0.01339 -0.01711 -0.03171 1.89536 A28 1.92522 -0.00025 -0.00542 -0.00307 -0.00763 1.91758 A29 1.83630 -0.00075 0.00154 0.01601 0.01815 1.85445 A30 2.00142 -0.00070 -0.00360 -0.02244 -0.02660 1.97482 A31 1.90439 0.00116 0.00565 0.02282 0.02872 1.93311 A32 1.93945 0.00055 -0.00744 -0.00180 -0.01167 1.92779 A33 1.93859 0.00013 -0.00873 -0.00193 -0.00992 1.92867 A34 1.86041 -0.00006 0.01277 0.00935 0.02267 1.88308 A35 1.95208 -0.00064 0.00795 -0.01800 -0.01031 1.94177 A36 1.89807 -0.00022 0.00206 0.00936 0.01272 1.91079 A37 1.87112 0.00024 -0.00608 0.00501 -0.00128 1.86984 A38 1.88939 0.00027 0.01367 0.00693 0.01882 1.90821 A39 1.91450 0.00017 0.00065 -0.00017 -0.00012 1.91438 A40 1.94828 -0.00078 0.00028 -0.01200 -0.01062 1.93766 A41 1.89174 0.00030 0.00765 0.00886 0.01651 1.90825 A42 1.94815 0.00005 -0.01761 -0.00272 -0.01955 1.92860 A43 1.87097 0.00001 -0.00421 -0.00040 -0.00476 1.86621 A44 1.89392 0.00139 -0.00232 0.00397 0.00201 1.89593 A45 1.82317 0.00012 0.01537 0.00416 0.01916 1.84233 A46 1.83543 -0.00008 0.01004 0.02372 0.03465 1.87008 A47 1.91055 -0.00156 -0.00305 -0.01299 -0.01625 1.89430 A48 1.92331 0.00105 -0.00562 0.01867 0.01138 1.93469 A49 2.06698 -0.00067 -0.01156 -0.03394 -0.04603 2.02095 D1 -0.08954 0.00039 -0.00700 0.04795 0.04156 -0.04799 D2 3.00376 -0.00016 0.03720 -0.00390 0.03330 3.03706 D3 0.07421 -0.00040 0.01679 -0.04187 -0.02552 0.04870 D4 -2.06670 0.00018 0.02344 -0.02225 0.00354 -2.06316 D5 2.11834 -0.00016 0.01250 -0.02677 -0.01542 2.10292 D6 -3.01357 0.00035 -0.02990 0.01739 -0.01334 -3.02691 D7 1.12870 0.00092 -0.02325 0.03702 0.01571 1.14442 D8 -0.96944 0.00059 -0.03420 0.03250 -0.00324 -0.97268 D9 0.06936 -0.00050 -0.00643 -0.03557 -0.04235 0.02701 D10 -3.09986 -0.00014 -0.01386 -0.02197 -0.03616 -3.13602 D11 -0.02154 0.00021 0.01648 0.00901 0.02522 0.00368 D12 2.07658 0.00014 -0.03763 0.01981 -0.01865 2.05792 D13 -2.07593 0.00086 -0.00049 0.00482 0.00425 -2.07169 D14 -3.12878 -0.00022 0.02612 -0.00821 0.01795 -3.11083 D15 -1.03066 -0.00030 -0.02799 0.00259 -0.02592 -1.05658 D16 1.10001 0.00042 0.00915 -0.01240 -0.00302 1.09699 D17 -0.02979 0.00007 -0.01898 0.01841 -0.00025 -0.03004 D18 2.08361 -0.00105 0.03466 -0.01682 0.01739 2.10101 D19 -2.03368 -0.00143 -0.05299 -0.00821 -0.06028 -2.09396 D20 -2.05851 0.00032 -0.00707 0.00659 -0.00037 -2.05888 D21 0.05489 -0.00080 0.04658 -0.02863 0.01727 0.07216 D22 2.22078 -0.00118 -0.04108 -0.02003 -0.06040 2.16038 D23 2.05753 0.00164 0.00851 0.02852 0.03694 2.09446 D24 -2.11226 0.00052 0.06215 -0.00671 0.05458 -2.05767 D25 0.05364 0.00014 -0.02551 0.00190 -0.02309 0.03055 D26 0.96981 0.00050 0.03990 0.01589 0.05588 1.02569 D27 2.95913 -0.00010 0.04335 0.02806 0.07099 3.03013 D28 -1.21778 0.00095 0.03784 0.04343 0.08146 -1.13632 D29 -1.02239 0.00084 0.02711 0.00749 0.03471 -0.98768 D30 0.96693 0.00024 0.03057 0.01966 0.04982 1.01675 D31 3.07320 0.00129 0.02506 0.03504 0.06029 3.13349 D32 3.06820 0.00166 0.07873 0.01513 0.09423 -3.12076 D33 -1.22566 0.00107 0.08218 0.02729 0.10934 -1.11632 D34 0.88061 0.00212 0.07667 0.04267 0.11981 1.00042 D35 -1.07767 -0.00166 0.01931 -0.02058 -0.00141 -1.07908 D36 -3.11443 -0.00056 0.01616 -0.00956 0.00665 -3.10779 D37 0.98013 0.00019 0.01693 0.01539 0.03181 1.01194 D38 0.90422 -0.00098 0.02764 -0.00516 0.02148 0.92571 D39 -1.13254 0.00012 0.02450 0.00585 0.02955 -1.10300 D40 2.96202 0.00087 0.02527 0.03081 0.05471 3.01673 D41 3.10042 -0.00140 -0.05684 -0.00309 -0.05804 3.04238 D42 1.06365 -0.00030 -0.05999 0.00793 -0.04998 1.01368 D43 -1.12497 0.00045 -0.05921 0.03289 -0.02481 -1.14978 D44 -0.05778 0.00004 0.03909 0.00327 0.04218 -0.01560 D45 3.05183 0.00057 0.04784 0.03370 0.08179 3.13363 D46 3.04015 0.00062 0.04981 0.02880 0.07823 3.11838 D47 -0.13342 0.00115 0.05856 0.05923 0.11784 -0.01558 D48 -0.94518 -0.00020 -0.04314 0.00407 -0.03898 -0.98417 D49 1.03457 -0.00012 -0.02780 0.00436 -0.02380 1.01078 D50 -2.94622 -0.00144 -0.05081 -0.03649 -0.08822 -3.03445 D51 2.23673 -0.00070 -0.05330 -0.01933 -0.07227 2.16446 D52 -2.06670 -0.00063 -0.03796 -0.01905 -0.05708 -2.12378 D53 0.23569 -0.00195 -0.06097 -0.05989 -0.12151 0.11418 D54 1.06964 -0.00061 -0.03508 -0.00733 -0.04262 1.02702 D55 -0.98026 -0.00023 -0.02737 0.00289 -0.02393 -1.00420 D56 -3.07274 -0.00075 -0.03338 -0.02349 -0.05632 -3.12906 D57 -2.04228 -0.00110 -0.04339 -0.03556 -0.07934 -2.12163 D58 2.19100 -0.00072 -0.03568 -0.02534 -0.06066 2.13034 D59 0.09852 -0.00124 -0.04169 -0.05172 -0.09305 0.00548 D60 -0.90924 -0.00089 -0.03407 -0.05258 -0.08557 -0.99480 D61 1.27583 -0.00121 -0.03593 -0.07885 -0.11439 1.16144 D62 -2.97467 -0.00089 -0.04022 -0.06847 -0.10810 -3.08277 D63 1.09964 -0.00045 -0.02216 -0.04810 -0.06969 1.02994 D64 -2.99848 -0.00078 -0.02402 -0.07437 -0.09852 -3.09700 D65 -0.96580 -0.00045 -0.02832 -0.06399 -0.09223 -1.05803 D66 -3.02791 -0.00109 -0.02244 -0.05271 -0.07408 -3.10198 D67 -0.84284 -0.00142 -0.02430 -0.07897 -0.10290 -0.94574 D68 1.18984 -0.00109 -0.02860 -0.06860 -0.09661 1.09323 D69 -0.18354 0.00075 0.03399 0.05977 0.09402 -0.08952 D70 1.87753 0.00137 0.05114 0.07437 0.12524 2.00277 D71 -2.33449 0.00101 0.04649 0.06626 0.11273 -2.22176 D72 -2.36103 0.00063 0.04510 0.07714 0.12287 -2.23816 D73 -0.29997 0.00125 0.06224 0.09173 0.15409 -0.14588 D74 1.77120 0.00089 0.05760 0.08363 0.14157 1.91278 D75 1.85903 0.00086 0.04654 0.07580 0.12262 1.98165 D76 -2.36309 0.00148 0.06369 0.09040 0.15384 -2.20925 D77 -0.29192 0.00112 0.05904 0.08230 0.14132 -0.15060 D78 1.19075 0.00059 -0.01466 -0.04148 -0.05644 1.13431 D79 -0.83447 -0.00037 -0.01853 -0.04226 -0.06104 -0.89551 D80 -3.05850 0.00020 0.00310 -0.02732 -0.02524 -3.08374 D81 -0.88479 0.00006 -0.02684 -0.05014 -0.07696 -0.96174 D82 -2.91000 -0.00089 -0.03071 -0.05092 -0.08155 -2.99156 D83 1.14915 -0.00032 -0.00909 -0.03599 -0.04575 1.10340 D84 -2.94141 -0.00017 -0.01614 -0.05359 -0.06979 -3.01120 D85 1.31656 -0.00113 -0.02001 -0.05437 -0.07439 1.24217 D86 -0.90748 -0.00056 0.00162 -0.03943 -0.03859 -0.94607 Item Value Threshold Converged? Maximum Force 0.010200 0.000450 NO RMS Force 0.001940 0.000300 NO Maximum Displacement 0.269118 0.001800 NO RMS Displacement 0.056573 0.001200 NO Predicted change in Energy=-5.674987D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.407417 -1.396129 1.480875 2 8 0 -2.001212 -0.287229 2.084355 3 6 0 -1.392301 0.888752 1.607232 4 6 0 -0.328155 0.571930 0.576618 5 6 0 -0.367886 -0.971320 0.478462 6 8 0 -1.741027 -2.508255 1.865407 7 8 0 -1.836007 1.922998 2.079097 8 1 0 -0.624327 1.039679 -0.400403 9 1 0 -0.609654 -1.301754 -0.561337 10 6 0 1.409593 -0.992963 2.206923 11 6 0 1.434270 0.348898 2.277004 12 6 0 1.080633 1.026754 0.982133 13 6 0 2.085434 0.507299 -0.065240 14 6 0 1.991562 -1.013916 -0.187265 15 6 0 1.015986 -1.547555 0.865088 16 1 0 1.116098 2.143353 1.046121 17 1 0 1.914836 1.003846 -1.050985 18 1 0 1.621171 -1.289206 -1.211234 19 1 0 0.908966 -2.661840 0.909997 20 1 0 1.684708 0.951469 3.152987 21 1 0 1.651332 -1.686822 3.018145 22 1 0 2.996312 -1.488645 -0.066101 23 1 0 3.117732 0.793007 0.275172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.395149 0.000000 3 C 2.288422 1.407605 0.000000 4 C 2.419865 2.410508 1.514908 0.000000 5 C 1.505297 2.390528 2.404873 1.546879 0.000000 6 O 1.223105 2.246907 3.424606 3.625566 2.484211 7 O 3.399730 2.216399 1.220326 2.521199 3.618630 8 H 3.175783 3.135366 2.154799 1.122977 2.209588 9 H 2.194530 3.156799 3.180180 2.210176 1.117506 10 C 2.936874 3.485207 3.427986 2.850710 2.479411 11 C 3.428429 3.499186 2.954579 2.459104 2.868012 12 C 3.508490 3.526927 2.554446 1.534924 2.518768 13 C 4.267730 4.685372 3.877796 2.498313 2.915597 14 C 3.805501 4.650868 4.276785 2.911960 2.451939 15 C 2.504996 3.489774 3.505170 2.526292 1.548106 16 H 4.368647 4.086965 2.860233 2.185330 3.496517 17 H 4.817423 5.180025 4.244586 2.804755 3.383978 18 H 4.053546 4.998653 4.665647 3.234211 2.629159 19 H 2.700658 3.935356 4.288201 3.478344 2.162044 20 H 4.227105 4.032661 3.444020 3.291404 3.881153 21 H 3.435644 4.021431 4.229416 3.870579 3.322526 22 H 4.668460 5.571634 5.264217 3.963728 3.447028 23 H 5.169430 5.535669 4.703609 3.466104 3.911995 6 7 8 9 10 6 O 0.000000 7 O 4.437419 0.000000 8 H 4.355313 2.897644 0.000000 9 H 2.936790 4.344520 2.347004 0.000000 10 C 3.512713 4.364984 3.881573 3.440344 0.000000 11 C 4.291299 3.634786 3.447246 3.867616 1.343916 12 C 4.608496 3.242433 2.195100 3.265168 2.384865 13 C 5.240494 4.688292 2.781827 3.283639 2.805400 14 C 4.514281 5.330304 3.332500 2.643692 2.463993 15 C 3.086212 4.653217 3.314495 2.176652 1.504333 16 H 5.520132 3.135366 2.517857 4.175034 3.357094 17 H 5.848550 4.971023 2.621429 3.453781 3.854410 18 H 4.717646 5.752966 3.335179 2.323598 3.437488 19 H 2.821145 5.470138 4.215374 2.514133 2.172048 20 H 5.036191 3.806907 4.238632 4.912974 2.179803 21 H 3.675821 5.106285 4.929391 4.251238 1.094514 22 H 5.216581 6.292256 4.428680 3.644610 2.816028 23 H 6.085616 5.391711 3.810544 4.356739 3.136732 11 12 13 14 15 11 C 0.000000 12 C 1.503741 0.000000 13 C 2.436229 1.541573 0.000000 14 C 2.870620 2.522225 1.528987 0.000000 15 C 2.401042 2.577780 2.496329 1.531001 0.000000 16 H 2.199176 1.118993 2.202591 3.500861 3.696702 17 H 3.425699 2.197724 1.116851 2.196194 3.314954 18 H 3.858254 3.235230 2.180889 1.123159 2.178097 19 H 3.348013 3.693291 3.518325 2.256469 1.120312 20 H 1.092318 2.254591 3.273355 3.887697 3.453519 21 H 2.177283 3.440136 3.809183 3.292903 2.249159 22 H 3.362541 3.331044 2.193968 1.117842 2.189126 23 H 2.653037 2.168917 1.123899 2.178779 3.200557 16 17 18 19 20 16 H 0.000000 17 H 2.516806 0.000000 18 H 4.139229 2.317328 0.000000 19 H 4.811581 4.277205 2.625068 0.000000 20 H 2.486522 4.210592 4.906230 4.323052 0.000000 21 H 4.341152 4.885381 4.248135 2.438453 2.641945 22 H 4.238355 2.890000 1.800588 2.585763 4.246998 23 H 2.534627 1.802805 2.963901 4.149411 3.218771 21 22 23 21 H 0.000000 22 H 3.370581 0.000000 23 H 3.977911 2.310226 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.411015 1.166810 -0.209739 2 8 0 2.199819 0.055602 0.089333 3 6 0 1.481354 -1.120495 -0.196946 4 6 0 0.114709 -0.799320 -0.766221 5 6 0 0.090222 0.747053 -0.797301 6 8 0 1.840400 2.273572 0.084699 7 8 0 2.081781 -2.157011 0.036117 8 1 0 0.051670 -1.218397 -1.806161 9 1 0 -0.059790 1.125743 -1.837931 10 6 0 -0.955514 0.641843 1.448327 11 6 0 -0.930436 -0.701807 1.457595 12 6 0 -1.049316 -1.316379 0.090333 13 6 0 -2.369982 -0.790203 -0.505847 14 6 0 -2.352002 0.736903 -0.579491 15 6 0 -1.075064 1.261261 0.082659 16 1 0 -1.040379 -2.435187 0.108639 17 1 0 -2.552956 -1.241889 -1.510763 18 1 0 -2.375251 1.064192 -1.653655 19 1 0 -0.978337 2.375889 0.140520 20 1 0 -0.842145 -1.346162 2.335188 21 1 0 -0.904552 1.295026 2.325091 22 1 0 -3.255824 1.172755 -0.086835 23 1 0 -3.208346 -1.123268 0.164498 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3040105 0.8931248 0.6647647 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.6951858502 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.157308001209 A.U. after 13 cycles Convg = 0.5238D-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 0.000496531 -0.004923081 0.001605905 2 8 0.001065907 -0.000037900 -0.002130396 3 6 -0.002231536 -0.002306792 0.002261580 4 6 -0.003198717 -0.000852148 -0.001846424 5 6 0.011395766 0.002085249 0.001138123 6 8 -0.004595550 0.008411299 -0.000542604 7 8 0.002227627 -0.001831453 -0.002114262 8 1 0.001333620 0.000733005 0.001356597 9 1 -0.004513926 -0.001585767 0.000631494 10 6 0.001385388 -0.000753752 -0.000724228 11 6 -0.000218752 -0.000518294 -0.001362771 12 6 0.000368327 0.000685409 -0.001503644 13 6 0.000978146 0.000034981 0.002980637 14 6 -0.001367846 0.000288895 -0.002616320 15 6 -0.007098233 0.000946077 0.002728055 16 1 0.000500253 -0.000739565 0.001203657 17 1 -0.002076097 -0.000785140 -0.000308849 18 1 0.000663678 -0.000332449 0.001303177 19 1 0.006498447 0.000375652 -0.004045174 20 1 0.000441791 -0.000161820 0.000673930 21 1 -0.000375488 0.000667628 0.000244536 22 1 -0.000026662 0.000583735 0.001932818 23 1 -0.001652676 0.000016231 -0.000865839 ------------------------------------------------------------------- Cartesian Forces: Max 0.011395766 RMS 0.002672924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007968643 RMS 0.001207831 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= -5.88D-03 DEPred=-5.67D-03 R= 1.04D+00 SS= 1.41D+00 RLast= 7.70D-01 DXNew= 4.0363D+00 2.3098D+00 Trust test= 1.04D+00 RLast= 7.70D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00442 0.00788 0.00833 0.00996 0.01075 Eigenvalues --- 0.01192 0.01464 0.01626 0.01955 0.02148 Eigenvalues --- 0.03319 0.03678 0.04058 0.04563 0.04688 Eigenvalues --- 0.04901 0.05128 0.05170 0.05512 0.06133 Eigenvalues --- 0.06468 0.06995 0.07578 0.07790 0.07904 Eigenvalues --- 0.08085 0.08436 0.08584 0.09331 0.10359 Eigenvalues --- 0.12335 0.14584 0.15975 0.16001 0.16295 Eigenvalues --- 0.19264 0.23394 0.24072 0.24169 0.24931 Eigenvalues --- 0.25539 0.25837 0.28354 0.29416 0.30630 Eigenvalues --- 0.31085 0.32845 0.33677 0.33804 0.34437 Eigenvalues --- 0.35933 0.37183 0.37213 0.37229 0.37230 Eigenvalues --- 0.37240 0.37300 0.37498 0.38282 0.43818 Eigenvalues --- 0.55580 0.85166 0.89984 RFO step: Lambda=-3.00611871D-03 EMin= 4.41720175D-03 Quartic linear search produced a step of 0.39103. Iteration 1 RMS(Cart)= 0.04427986 RMS(Int)= 0.00529335 Iteration 2 RMS(Cart)= 0.00470617 RMS(Int)= 0.00048846 Iteration 3 RMS(Cart)= 0.00001453 RMS(Int)= 0.00048826 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048826 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63645 -0.00251 0.00671 -0.00868 -0.00173 2.63472 R2 2.84460 -0.00075 -0.00487 -0.00429 -0.00828 2.83632 R3 2.31133 -0.00797 0.00416 -0.01481 -0.01044 2.30089 R4 2.65999 -0.00347 0.00168 -0.01189 -0.01040 2.64959 R5 2.86276 -0.00207 0.00336 -0.01027 -0.00730 2.85547 R6 2.30608 -0.00318 0.00251 -0.00500 -0.00250 2.30359 R7 2.92318 -0.00124 0.01504 -0.00055 0.01487 2.93805 R8 2.12212 -0.00123 0.00161 -0.00343 -0.00182 2.12030 R9 2.90059 -0.00136 0.00411 -0.00679 -0.00287 2.89771 R10 2.11178 0.00086 0.00351 0.00276 0.00627 2.11805 R11 2.92550 -0.00395 0.00407 -0.01820 -0.01319 2.91230 R12 5.33119 0.00448 0.13548 0.13519 0.27008 5.60127 R13 2.53963 -0.00066 0.00083 -0.00162 -0.00127 2.53836 R14 2.84278 -0.00051 0.00034 -0.00442 -0.00417 2.83861 R15 2.06833 -0.00032 -0.00034 -0.00096 -0.00130 2.06703 R16 2.84166 -0.00046 -0.00300 0.00536 0.00204 2.84370 R17 2.06418 0.00055 0.00065 0.00198 0.00263 2.06681 R18 2.91315 -0.00277 0.00315 -0.01516 -0.01214 2.90102 R19 2.11459 -0.00065 0.00021 -0.00136 -0.00115 2.11344 R20 2.88937 -0.00105 0.00317 -0.00389 -0.00064 2.88873 R21 2.11054 0.00024 0.00083 0.00096 0.00179 2.11233 R22 2.12386 -0.00178 -0.00110 -0.00583 -0.00693 2.11693 R23 2.89317 -0.00144 0.00734 -0.00582 0.00169 2.89486 R24 2.12246 -0.00133 0.00018 -0.00436 -0.00418 2.11828 R25 2.11242 -0.00006 0.00280 -0.00020 0.00259 2.11501 R26 2.11708 -0.00094 -0.00214 -0.00268 -0.00481 2.11227 A1 1.93656 0.00070 -0.00052 0.00666 0.00531 1.94187 A2 2.06080 -0.00305 -0.01275 -0.01326 -0.02794 2.03285 A3 2.28408 0.00240 0.01306 0.01187 0.02405 2.30814 A4 1.91060 -0.00034 0.00502 -0.00396 0.00137 1.91197 A5 1.93879 0.00090 -0.00338 0.00220 -0.00160 1.93719 A6 2.00391 0.00143 -0.00208 0.00754 0.00553 2.00944 A7 2.34021 -0.00234 0.00552 -0.01034 -0.00475 2.33546 A8 1.80675 -0.00016 0.00029 0.00291 0.00328 1.81003 A9 1.89602 -0.00015 0.00700 -0.00303 0.00380 1.89982 A10 1.98561 0.00033 0.01152 -0.00142 0.01027 1.99588 A11 1.93218 0.00104 -0.01787 0.01609 -0.00184 1.93034 A12 1.91342 -0.00031 0.00189 -0.00507 -0.00373 1.90969 A13 1.92676 -0.00067 -0.00287 -0.00796 -0.01100 1.91576 A14 1.83074 -0.00109 -0.00033 -0.00961 -0.01006 1.82068 A15 1.96792 -0.00156 0.01283 -0.03342 -0.02076 1.94716 A16 1.92407 0.00078 0.02263 0.00551 0.02870 1.95277 A17 1.93863 0.00027 -0.01511 0.01037 -0.00552 1.93311 A18 1.90979 0.00085 -0.00572 0.00967 0.00347 1.91326 A19 1.89200 0.00077 -0.01260 0.01764 0.00429 1.89629 A20 2.00360 -0.00014 -0.00285 -0.00398 -0.00717 1.99643 A21 2.20219 -0.00055 0.00145 -0.00262 -0.00114 2.20104 A22 2.07737 0.00069 0.00170 0.00660 0.00832 2.08569 A23 1.98326 -0.00004 0.00580 0.00596 0.01123 1.99449 A24 2.21034 -0.00056 -0.00121 -0.00752 -0.00861 2.20173 A25 2.08956 0.00059 -0.00443 0.00162 -0.00269 2.08687 A26 1.88574 0.00064 0.00724 0.00925 0.01684 1.90259 A27 1.89536 -0.00129 -0.01240 -0.01978 -0.03286 1.86250 A28 1.91758 0.00046 -0.00299 0.00741 0.00494 1.92252 A29 1.85445 0.00008 0.00710 0.00442 0.01163 1.86608 A30 1.97482 -0.00047 -0.01040 -0.00581 -0.01664 1.95818 A31 1.93311 0.00052 0.01123 0.00365 0.01533 1.94844 A32 1.92779 0.00052 -0.00456 0.00280 -0.00382 1.92397 A33 1.92867 -0.00032 -0.00388 -0.00998 -0.01343 1.91525 A34 1.88308 -0.00033 0.00886 0.00131 0.01059 1.89367 A35 1.94177 -0.00039 -0.00403 -0.00992 -0.01404 1.92772 A36 1.91079 -0.00002 0.00497 0.00704 0.01293 1.92372 A37 1.86984 0.00054 -0.00050 0.00946 0.00883 1.87867 A38 1.90821 -0.00014 0.00736 0.00495 0.01069 1.91890 A39 1.91438 0.00054 -0.00005 0.00740 0.00728 1.92166 A40 1.93766 -0.00023 -0.00415 -0.00610 -0.00948 1.92818 A41 1.90825 -0.00032 0.00646 -0.00295 0.00368 1.91193 A42 1.92860 -0.00021 -0.00765 -0.01141 -0.01844 1.91016 A43 1.86621 0.00038 -0.00186 0.00824 0.00621 1.87242 A44 1.89593 0.00099 0.00079 0.00637 0.00733 1.90326 A45 1.84233 -0.00119 0.00749 -0.00102 0.00601 1.84834 A46 1.87008 0.00106 0.01355 0.01949 0.03345 1.90353 A47 1.89430 -0.00014 -0.00636 -0.01079 -0.01734 1.87696 A48 1.93469 0.00024 0.00445 0.01418 0.01680 1.95149 A49 2.02095 -0.00087 -0.01800 -0.02664 -0.04453 1.97642 D1 -0.04799 -0.00007 0.01625 -0.04670 -0.03016 -0.07815 D2 3.03706 0.00084 0.01302 0.03925 0.05041 3.08747 D3 0.04870 -0.00048 -0.00998 0.02357 0.01342 0.06211 D4 -2.06316 0.00078 0.00138 0.03593 0.03757 -2.02559 D5 2.10292 0.00030 -0.00603 0.03230 0.02610 2.12903 D6 -3.02691 -0.00130 -0.00522 -0.07562 -0.08162 -3.10853 D7 1.14442 -0.00004 0.00614 -0.06326 -0.05747 1.08695 D8 -0.97268 -0.00052 -0.00127 -0.06689 -0.06894 -1.04162 D9 0.02701 0.00061 -0.01656 0.05118 0.03435 0.06136 D10 -3.13602 0.00020 -0.01414 0.02707 0.01262 -3.12340 D11 0.00368 -0.00086 0.00986 -0.03456 -0.02463 -0.02095 D12 2.05792 0.00018 -0.00729 -0.01599 -0.02335 2.03457 D13 -2.07169 -0.00057 0.00166 -0.02955 -0.02760 -2.09928 D14 -3.11083 -0.00042 0.00702 -0.00445 0.00246 -3.10837 D15 -1.05658 0.00062 -0.01014 0.01411 0.00373 -1.05285 D16 1.09699 -0.00013 -0.00118 0.00056 -0.00051 1.09648 D17 -0.03004 0.00079 -0.00010 0.00660 0.00654 -0.02350 D18 2.10101 -0.00162 0.00680 -0.03396 -0.02734 2.07367 D19 -2.09396 0.00005 -0.02357 0.00063 -0.02325 -2.11721 D20 -2.05888 0.00058 -0.00015 0.00123 0.00119 -2.05769 D21 0.07216 -0.00184 0.00675 -0.03933 -0.03268 0.03948 D22 2.16038 -0.00016 -0.02362 -0.00473 -0.02860 2.13179 D23 2.09446 0.00094 0.01444 0.00403 0.01860 2.11306 D24 -2.05767 -0.00147 0.02134 -0.03653 -0.01528 -2.07295 D25 0.03055 0.00020 -0.00903 -0.00193 -0.01119 0.01935 D26 1.02569 0.00033 0.02185 0.01346 0.03548 1.06117 D27 3.03013 0.00009 0.02776 0.01330 0.04062 3.07075 D28 -1.13632 0.00020 0.03185 0.00991 0.04187 -1.09444 D29 -0.98768 0.00052 0.01357 0.01401 0.02762 -0.96006 D30 1.01675 0.00028 0.01948 0.01385 0.03276 1.04951 D31 3.13349 0.00039 0.02357 0.01046 0.03401 -3.11568 D32 -3.12076 -0.00013 0.03685 0.00245 0.03944 -3.08132 D33 -1.11632 -0.00037 0.04275 0.00228 0.04458 -1.07174 D34 1.00042 -0.00026 0.04685 -0.00110 0.04583 1.04625 D35 -1.07908 -0.00034 -0.00055 0.00113 0.00044 -1.07864 D36 -3.10779 -0.00004 0.00260 0.01111 0.01395 -3.09384 D37 1.01194 0.00108 0.01244 0.03251 0.04498 1.05693 D38 0.92571 -0.00073 0.00840 -0.00185 0.00667 0.93238 D39 -1.10300 -0.00044 0.01155 0.00813 0.02018 -1.08282 D40 3.01673 0.00069 0.02139 0.02952 0.05122 3.06795 D41 3.04238 0.00059 -0.02269 0.02747 0.00468 3.04706 D42 1.01368 0.00088 -0.01954 0.03745 0.01818 1.03186 D43 -1.14978 0.00200 -0.00970 0.05885 0.04922 -1.10056 D44 -0.01560 -0.00017 0.01649 0.00972 0.02609 0.01049 D45 3.13363 -0.00021 0.03198 0.00108 0.03332 -3.11624 D46 3.11838 0.00004 0.03059 0.00973 0.03985 -3.12495 D47 -0.01558 0.00000 0.04608 0.00109 0.04709 0.03151 D48 -0.98417 0.00094 -0.01524 0.00252 -0.01257 -0.99674 D49 1.01078 -0.00002 -0.00930 -0.00099 -0.01081 0.99997 D50 -3.03445 -0.00108 -0.03450 -0.03323 -0.06872 -3.10316 D51 2.16446 0.00075 -0.02826 0.00255 -0.02531 2.13914 D52 -2.12378 -0.00021 -0.02232 -0.00097 -0.02355 -2.14733 D53 0.11418 -0.00127 -0.04751 -0.03320 -0.08146 0.03272 D54 1.02702 -0.00087 -0.01667 -0.01589 -0.03245 0.99456 D55 -1.00420 0.00028 -0.00936 0.00029 -0.00850 -1.01269 D56 -3.12906 -0.00014 -0.02202 -0.00375 -0.02529 3.12883 D57 -2.12163 -0.00084 -0.03103 -0.00795 -0.03920 -2.16083 D58 2.13034 0.00030 -0.02372 0.00822 -0.01525 2.11510 D59 0.00548 -0.00012 -0.03638 0.00419 -0.03204 -0.02657 D60 -0.99480 -0.00036 -0.03346 -0.04010 -0.07289 -1.06769 D61 1.16144 -0.00071 -0.04473 -0.05773 -0.10225 1.05919 D62 -3.08277 -0.00044 -0.04227 -0.05111 -0.09298 3.10744 D63 1.02994 -0.00021 -0.02725 -0.03673 -0.06362 0.96633 D64 -3.09700 -0.00056 -0.03852 -0.05436 -0.09298 3.09320 D65 -1.05803 -0.00029 -0.03606 -0.04773 -0.08371 -1.14174 D66 -3.10198 -0.00042 -0.02897 -0.03882 -0.06715 3.11405 D67 -0.94574 -0.00077 -0.04024 -0.05645 -0.09651 -1.04226 D68 1.09323 -0.00050 -0.03778 -0.04982 -0.08724 1.00599 D69 -0.08952 0.00024 0.03677 0.04570 0.08267 -0.00685 D70 2.00277 0.00009 0.04897 0.04963 0.09847 2.10123 D71 -2.22176 0.00075 0.04408 0.06069 0.10484 -2.11692 D72 -2.23816 0.00055 0.04805 0.06343 0.11184 -2.12633 D73 -0.14588 0.00040 0.06025 0.06737 0.12764 -0.01824 D74 1.91278 0.00107 0.05536 0.07843 0.13401 2.04679 D75 1.98165 0.00013 0.04795 0.05336 0.10147 2.08311 D76 -2.20925 -0.00002 0.06016 0.05730 0.11726 -2.09199 D77 -0.15060 0.00065 0.05526 0.06836 0.12364 -0.02696 D78 1.13431 0.00021 -0.02207 -0.03433 -0.05675 1.07756 D79 -0.89551 -0.00026 -0.02387 -0.03604 -0.05998 -0.95549 D80 -3.08374 0.00019 -0.00987 -0.02602 -0.03674 -3.12048 D81 -0.96174 -0.00017 -0.03009 -0.04459 -0.07463 -1.03637 D82 -2.99156 -0.00064 -0.03189 -0.04630 -0.07786 -3.06942 D83 1.10340 -0.00019 -0.01789 -0.03628 -0.05463 1.04877 D84 -3.01120 -0.00032 -0.02729 -0.04613 -0.07354 -3.08474 D85 1.24217 -0.00078 -0.02909 -0.04784 -0.07678 1.16539 D86 -0.94607 -0.00033 -0.01509 -0.03782 -0.05354 -0.99960 Item Value Threshold Converged? Maximum Force 0.007969 0.000450 NO RMS Force 0.001208 0.000300 NO Maximum Displacement 0.266258 0.001800 NO RMS Displacement 0.046150 0.001200 NO Predicted change in Energy=-2.146981D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.420843 -1.383864 1.475362 2 8 0 -2.034498 -0.269069 2.045048 3 6 0 -1.395463 0.896871 1.599956 4 6 0 -0.317707 0.572299 0.591810 5 6 0 -0.357721 -0.978997 0.496280 6 8 0 -1.841230 -2.472158 1.823773 7 8 0 -1.840772 1.936845 2.053968 8 1 0 -0.590950 1.035637 -0.392860 9 1 0 -0.610712 -1.306471 -0.545353 10 6 0 1.428386 -1.015750 2.214126 11 6 0 1.471936 0.325093 2.281532 12 6 0 1.089390 1.021548 1.003604 13 6 0 2.049278 0.518753 -0.083826 14 6 0 2.004021 -1.007083 -0.164692 15 6 0 1.020477 -1.556441 0.873360 16 1 0 1.124900 2.135002 1.102294 17 1 0 1.773938 0.970382 -1.068556 18 1 0 1.685849 -1.329286 -1.190104 19 1 0 0.960229 -2.672578 0.876489 20 1 0 1.764567 0.918131 3.152667 21 1 0 1.652759 -1.709809 3.029230 22 1 0 3.019909 -1.439220 0.019341 23 1 0 3.084902 0.862518 0.169604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.394232 0.000000 3 C 2.284276 1.402101 0.000000 4 C 2.413327 2.401494 1.511047 0.000000 5 C 1.500915 2.390452 2.411201 1.554749 0.000000 6 O 1.217579 2.222592 3.405753 3.620438 2.488487 7 O 3.396798 2.214423 1.219005 2.513885 3.623254 8 H 3.167485 3.119212 2.153559 1.122015 2.214433 9 H 2.178437 3.132658 3.173783 2.215573 1.120822 10 C 2.966376 3.546504 3.465465 2.864027 2.478412 11 C 3.455230 3.564272 3.002241 2.473681 2.869743 12 C 3.508537 3.536803 2.558452 1.533402 2.520652 13 C 4.253558 4.672258 3.852835 2.462107 2.893687 14 C 3.815945 4.662323 4.277326 2.908120 2.452652 15 C 2.520364 3.516114 3.519013 2.530127 1.541124 16 H 4.359175 4.080458 2.851818 2.187179 3.501772 17 H 4.713875 5.072964 4.143847 2.700049 3.285234 18 H 4.093803 5.042941 4.715368 3.287169 2.672596 19 H 2.772894 4.013824 4.337471 3.499056 2.179397 20 H 4.273099 4.131484 3.520959 3.318653 3.893533 21 H 3.459448 4.079242 4.257847 3.877083 3.315412 22 H 4.673686 5.569540 5.239387 3.938732 3.442044 23 H 5.201247 5.568306 4.703271 3.440964 3.917850 6 7 8 9 10 6 O 0.000000 7 O 4.415009 0.000000 8 H 4.333738 2.891573 0.000000 9 H 2.913032 4.334583 2.347150 0.000000 10 C 3.600540 4.408046 3.883592 3.443423 0.000000 11 C 4.360186 3.691012 3.451485 3.871783 1.343243 12 C 4.633270 3.244516 2.184915 3.272504 2.393923 13 C 5.265029 4.659789 2.708039 3.258833 2.832100 14 C 4.570163 5.326500 3.310384 2.659204 2.447490 15 C 3.151379 4.667294 3.304373 2.176237 1.502129 16 H 5.526697 3.120923 2.527495 4.191757 3.354924 17 H 5.769410 4.873432 2.460390 3.338316 3.852289 18 H 4.778064 5.799023 3.378206 2.385459 3.428319 19 H 2.964066 5.520765 4.215242 2.521059 2.180258 20 H 5.124625 3.904279 4.258290 4.926068 2.175723 21 H 3.773892 5.143344 4.927718 4.250132 1.093826 22 H 5.287117 6.258094 4.396946 3.676671 2.743967 23 H 6.174392 5.382125 3.722664 4.344334 3.232956 11 12 13 14 15 11 C 0.000000 12 C 1.504823 0.000000 13 C 2.442488 1.535151 0.000000 14 C 2.835810 2.513326 1.528648 0.000000 15 C 2.393102 2.582197 2.506206 1.531896 0.000000 16 H 2.187877 1.118383 2.207627 3.500115 3.700010 17 H 3.425010 2.182905 1.117799 2.186384 3.274687 18 H 3.851621 3.270250 2.184303 1.120944 2.179954 19 H 3.349929 3.698568 3.506113 2.224283 1.117766 20 H 1.093710 2.255001 3.273446 3.843001 3.445637 21 H 2.175448 3.446861 3.849004 3.289126 2.251905 22 H 3.259836 3.278880 2.187790 1.119214 2.177342 23 H 2.711222 2.168620 1.120231 2.185284 3.257067 16 17 18 19 20 16 H 0.000000 17 H 2.547584 0.000000 18 H 4.191783 2.304562 0.000000 19 H 4.815697 4.209095 2.569389 0.000000 20 H 2.468598 4.221557 4.890474 4.326793 0.000000 21 H 4.332931 4.897955 4.236587 2.457807 2.633212 22 H 4.187948 2.922695 1.804039 2.549149 4.117125 23 H 2.516095 1.806461 2.934308 4.184594 3.262674 21 22 23 21 H 0.000000 22 H 3.316889 0.000000 23 H 4.104310 2.307553 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.422561 1.155396 -0.184671 2 8 0 2.210505 0.037687 0.086910 3 6 0 1.476878 -1.128212 -0.174544 4 6 0 0.116186 -0.795901 -0.741421 5 6 0 0.096985 0.758533 -0.766131 6 8 0 1.918963 2.240857 0.055866 7 8 0 2.066072 -2.171695 0.048994 8 1 0 0.046679 -1.208166 -1.782634 9 1 0 -0.023349 1.137730 -1.813972 10 6 0 -1.001280 0.665384 1.453703 11 6 0 -0.998258 -0.677817 1.463839 12 6 0 -1.060698 -1.306961 0.098272 13 6 0 -2.340208 -0.789551 -0.573913 14 6 0 -2.349105 0.739006 -0.587903 15 6 0 -1.080668 1.275115 0.083187 16 1 0 -1.043091 -2.424160 0.146613 17 1 0 -2.407947 -1.190053 -1.615298 18 1 0 -2.402543 1.114339 -1.642790 19 1 0 -1.040528 2.391475 0.122316 20 1 0 -0.968829 -1.316255 2.351382 21 1 0 -0.946929 1.316784 2.330731 22 1 0 -3.249111 1.130246 -0.049797 23 1 0 -3.223021 -1.176689 -0.003226 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3070325 0.8835818 0.6607746 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.3387287851 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.159419652393 A.U. after 13 cycles Convg = 0.5159D-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 -0.003824731 0.000675944 -0.003870709 2 8 0.001164934 0.002354044 0.002180510 3 6 -0.002142971 -0.001780093 -0.001154064 4 6 -0.001154251 -0.004440262 -0.000408403 5 6 0.010235038 0.005239250 -0.000515715 6 8 -0.003610308 -0.005173384 0.003252689 7 8 0.001146546 0.001672188 0.000234671 8 1 0.000085480 0.000818628 0.000789640 9 1 -0.003097871 -0.000967093 0.001596957 10 6 -0.001101641 -0.000137668 0.000212643 11 6 -0.000871649 0.001409264 -0.000670067 12 6 -0.000292859 -0.000100191 0.002258612 13 6 0.002065748 -0.000728277 -0.000076732 14 6 0.002060336 0.000273755 -0.002761007 15 6 -0.003534431 0.001238598 0.000535091 16 1 0.000503745 -0.000121279 -0.000135846 17 1 -0.000375678 0.000158459 -0.000650948 18 1 0.000188935 0.000013107 0.000590542 19 1 0.002507022 -0.000431842 -0.001553879 20 1 -0.000561985 -0.000130010 0.000141298 21 1 0.000771149 0.000151223 -0.000078000 22 1 -0.000087247 0.000359910 0.000593503 23 1 -0.000073309 -0.000354270 -0.000510786 ------------------------------------------------------------------- Cartesian Forces: Max 0.010235038 RMS 0.002174164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005801372 RMS 0.000891174 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 DE= -2.11D-03 DEPred=-2.15D-03 R= 9.84D-01 SS= 1.41D+00 RLast= 6.11D-01 DXNew= 4.0363D+00 1.8317D+00 Trust test= 9.84D-01 RLast= 6.11D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00411 0.00800 0.00829 0.00953 0.01115 Eigenvalues --- 0.01364 0.01464 0.01624 0.01927 0.02106 Eigenvalues --- 0.03355 0.03457 0.04109 0.04586 0.04698 Eigenvalues --- 0.04894 0.05108 0.05144 0.05435 0.05607 Eigenvalues --- 0.06430 0.07004 0.07660 0.07838 0.07860 Eigenvalues --- 0.07977 0.08406 0.08612 0.09350 0.10338 Eigenvalues --- 0.12386 0.14531 0.15940 0.16001 0.16521 Eigenvalues --- 0.19338 0.23432 0.24091 0.24204 0.24739 Eigenvalues --- 0.25628 0.25917 0.28391 0.29474 0.30961 Eigenvalues --- 0.31587 0.32820 0.33773 0.33847 0.34926 Eigenvalues --- 0.35952 0.37162 0.37219 0.37230 0.37233 Eigenvalues --- 0.37260 0.37292 0.37517 0.38633 0.43878 Eigenvalues --- 0.55348 0.85925 0.93744 RFO step: Lambda=-1.27207486D-03 EMin= 4.11236752D-03 Quartic linear search produced a step of 0.13390. Iteration 1 RMS(Cart)= 0.02118246 RMS(Int)= 0.00045000 Iteration 2 RMS(Cart)= 0.00043408 RMS(Int)= 0.00019672 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00019672 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63472 0.00236 -0.00023 0.00565 0.00538 2.64009 R2 2.83632 0.00378 -0.00111 0.01434 0.01316 2.84948 R3 2.30089 0.00580 -0.00140 0.00496 0.00356 2.30446 R4 2.64959 -0.00013 -0.00139 -0.00594 -0.00729 2.64229 R5 2.85547 -0.00008 -0.00098 -0.00781 -0.00872 2.84675 R6 2.30359 0.00110 -0.00033 -0.00040 -0.00073 2.30286 R7 2.93805 -0.00246 0.00199 -0.00500 -0.00302 2.93503 R8 2.12030 -0.00038 -0.00024 -0.00140 -0.00164 2.11866 R9 2.89771 0.00057 -0.00038 -0.00280 -0.00320 2.89451 R10 2.11805 -0.00050 0.00084 -0.00118 -0.00034 2.11771 R11 2.91230 -0.00194 -0.00177 -0.00941 -0.01118 2.90113 R12 5.60127 0.00280 0.03616 0.10254 0.13870 5.73997 R13 2.53836 -0.00040 -0.00017 -0.00091 -0.00116 2.53720 R14 2.83861 0.00004 -0.00056 -0.00095 -0.00151 2.83710 R15 2.06703 0.00000 -0.00017 -0.00023 -0.00040 2.06663 R16 2.84370 -0.00174 0.00027 -0.00642 -0.00621 2.83749 R17 2.06681 -0.00011 0.00035 0.00007 0.00042 2.06723 R18 2.90102 0.00218 -0.00162 0.00317 0.00155 2.90257 R19 2.11344 -0.00012 -0.00015 -0.00035 -0.00051 2.11293 R20 2.88873 -0.00075 -0.00009 -0.00558 -0.00557 2.88315 R21 2.11233 0.00073 0.00024 0.00250 0.00274 2.11507 R22 2.11693 -0.00029 -0.00093 -0.00219 -0.00312 2.11381 R23 2.89486 0.00218 0.00023 0.00573 0.00601 2.90087 R24 2.11828 -0.00060 -0.00056 -0.00271 -0.00327 2.11501 R25 2.11501 -0.00012 0.00035 -0.00021 0.00014 2.11514 R26 2.11227 0.00025 -0.00064 -0.00021 -0.00085 2.11142 A1 1.94187 -0.00141 0.00071 -0.00163 -0.00215 1.93972 A2 2.03285 0.00108 -0.00374 -0.00720 -0.01132 2.02154 A3 2.30814 0.00036 0.00322 0.01052 0.01336 2.32150 A4 1.91197 -0.00028 0.00018 0.00196 0.00145 1.91341 A5 1.93719 0.00069 -0.00021 0.00387 0.00261 1.93980 A6 2.00944 0.00135 0.00074 0.00773 0.00796 2.01739 A7 2.33546 -0.00202 -0.00064 -0.00848 -0.00962 2.32584 A8 1.81003 0.00074 0.00044 0.00590 0.00626 1.81629 A9 1.89982 -0.00016 0.00051 -0.00211 -0.00160 1.89821 A10 1.99588 -0.00084 0.00138 -0.00654 -0.00510 1.99078 A11 1.93034 0.00018 -0.00025 0.00466 0.00438 1.93471 A12 1.90969 0.00014 -0.00050 0.00104 0.00052 1.91020 A13 1.91576 -0.00001 -0.00147 -0.00221 -0.00368 1.91208 A14 1.82068 0.00034 -0.00135 -0.00347 -0.00519 1.81550 A15 1.94716 -0.00146 -0.00278 -0.02999 -0.03287 1.91429 A16 1.95277 -0.00009 0.00384 0.01771 0.02188 1.97465 A17 1.93311 0.00005 -0.00074 0.00380 0.00291 1.93602 A18 1.91326 0.00032 0.00046 -0.00101 -0.00066 1.91259 A19 1.89629 0.00083 0.00057 0.01258 0.01324 1.90953 A20 1.99643 0.00001 -0.00096 -0.00183 -0.00283 1.99360 A21 2.20104 -0.00023 -0.00015 -0.00120 -0.00137 2.19968 A22 2.08569 0.00022 0.00111 0.00310 0.00420 2.08989 A23 1.99449 -0.00022 0.00150 -0.00023 0.00119 1.99569 A24 2.20173 0.00001 -0.00115 -0.00099 -0.00211 2.19962 A25 2.08687 0.00021 -0.00036 0.00128 0.00095 2.08782 A26 1.90259 -0.00091 0.00226 -0.00353 -0.00120 1.90139 A27 1.86250 0.00040 -0.00440 -0.00280 -0.00734 1.85516 A28 1.92252 0.00044 0.00066 0.00419 0.00492 1.92744 A29 1.86608 0.00079 0.00156 0.00828 0.00983 1.87591 A30 1.95818 -0.00024 -0.00223 -0.00376 -0.00605 1.95212 A31 1.94844 -0.00047 0.00205 -0.00236 -0.00017 1.94827 A32 1.92397 -0.00036 -0.00051 -0.00204 -0.00296 1.92101 A33 1.91525 0.00026 -0.00180 -0.00452 -0.00629 1.90896 A34 1.89367 0.00028 0.00142 0.00811 0.00965 1.90332 A35 1.92772 -0.00022 -0.00188 -0.00333 -0.00521 1.92251 A36 1.92372 0.00012 0.00173 0.00043 0.00229 1.92601 A37 1.87867 -0.00006 0.00118 0.00163 0.00279 1.88146 A38 1.91890 -0.00053 0.00143 -0.00033 0.00074 1.91964 A39 1.92166 0.00026 0.00097 0.00556 0.00652 1.92818 A40 1.92818 0.00002 -0.00127 -0.00470 -0.00583 1.92236 A41 1.91193 -0.00010 0.00049 0.00256 0.00314 1.91507 A42 1.91016 0.00027 -0.00247 -0.00797 -0.01039 1.89977 A43 1.87242 0.00008 0.00083 0.00495 0.00576 1.87818 A44 1.90326 -0.00075 0.00098 -0.00638 -0.00531 1.89794 A45 1.84834 0.00104 0.00080 0.01354 0.01422 1.86256 A46 1.90353 -0.00017 0.00448 0.01168 0.01631 1.91984 A47 1.87696 0.00019 -0.00232 -0.00345 -0.00582 1.87113 A48 1.95149 0.00027 0.00225 0.00550 0.00732 1.95881 A49 1.97642 -0.00057 -0.00596 -0.02049 -0.02641 1.95002 D1 -0.07815 0.00120 -0.00404 0.08560 0.08148 0.00334 D2 3.08747 -0.00002 0.00675 0.02287 0.02998 3.11745 D3 0.06211 -0.00114 0.00180 -0.06102 -0.05909 0.00302 D4 -2.02559 -0.00065 0.00503 -0.04793 -0.04315 -2.06874 D5 2.12903 -0.00061 0.00350 -0.05530 -0.05181 2.07722 D6 -3.10853 0.00034 -0.01093 0.01445 0.00379 -3.10474 D7 1.08695 0.00083 -0.00769 0.02755 0.01973 1.10668 D8 -1.04162 0.00088 -0.00923 0.02018 0.01108 -1.03054 D9 0.06136 -0.00063 0.00460 -0.07458 -0.07006 -0.00870 D10 -3.12340 -0.00027 0.00169 -0.01340 -0.01115 -3.13455 D11 -0.02095 -0.00006 -0.00330 0.03441 0.03112 0.01018 D12 2.03457 0.00046 -0.00313 0.04185 0.03867 2.07324 D13 -2.09928 -0.00027 -0.00369 0.03276 0.02913 -2.07015 D14 -3.10837 -0.00065 0.00033 -0.04303 -0.04255 3.13227 D15 -1.05285 -0.00014 0.00050 -0.03559 -0.03500 -1.08785 D16 1.09648 -0.00086 -0.00007 -0.04468 -0.04454 1.05194 D17 -0.02350 0.00065 0.00088 0.01495 0.01591 -0.00759 D18 2.07367 -0.00086 -0.00366 -0.02073 -0.02444 2.04923 D19 -2.11721 0.00040 -0.00311 -0.00339 -0.00654 -2.12375 D20 -2.05769 0.00035 0.00016 0.01207 0.01231 -2.04538 D21 0.03948 -0.00115 -0.00438 -0.02362 -0.02804 0.01144 D22 2.13179 0.00011 -0.00383 -0.00627 -0.01014 2.12165 D23 2.11306 0.00015 0.00249 0.01116 0.01376 2.12682 D24 -2.07295 -0.00135 -0.00205 -0.02453 -0.02660 -2.09955 D25 0.01935 -0.00009 -0.00150 -0.00718 -0.00869 0.01066 D26 1.06117 -0.00023 0.00475 0.00521 0.00987 1.07105 D27 3.07075 0.00045 0.00544 0.01168 0.01692 3.08767 D28 -1.09444 0.00038 0.00561 0.00952 0.01503 -1.07941 D29 -0.96006 -0.00074 0.00370 0.00109 0.00479 -0.95527 D30 1.04951 -0.00006 0.00439 0.00756 0.01183 1.06134 D31 -3.11568 -0.00013 0.00455 0.00541 0.00994 -3.10574 D32 -3.08132 -0.00106 0.00528 -0.00394 0.00138 -3.07994 D33 -1.07174 -0.00037 0.00597 0.00253 0.00842 -1.06332 D34 1.04625 -0.00044 0.00614 0.00037 0.00653 1.05278 D35 -1.07864 -0.00021 0.00006 0.00509 0.00529 -1.07335 D36 -3.09384 -0.00062 0.00187 0.00514 0.00729 -3.08655 D37 1.05693 -0.00046 0.00602 0.01519 0.02131 1.07823 D38 0.93238 0.00035 0.00089 0.01055 0.01141 0.94379 D39 -1.08282 -0.00005 0.00270 0.01060 0.01340 -1.06941 D40 3.06795 0.00011 0.00686 0.02064 0.02742 3.09537 D41 3.04706 0.00112 0.00063 0.02239 0.02290 3.06996 D42 1.03186 0.00071 0.00243 0.02244 0.02490 1.05676 D43 -1.10056 0.00087 0.00659 0.03248 0.03892 -1.06164 D44 0.01049 -0.00032 0.00349 0.00287 0.00631 0.01680 D45 -3.11624 -0.00028 0.00446 -0.00154 0.00293 -3.11331 D46 -3.12495 -0.00044 0.00534 -0.01019 -0.00493 -3.12988 D47 0.03151 -0.00040 0.00630 -0.01460 -0.00831 0.02320 D48 -0.99674 -0.00045 -0.00168 -0.00938 -0.01102 -1.00775 D49 0.99997 0.00049 -0.00145 0.00147 -0.00008 0.99989 D50 -3.10316 0.00009 -0.00920 -0.02325 -0.03265 -3.13581 D51 2.13914 -0.00034 -0.00339 0.00272 -0.00057 2.13858 D52 -2.14733 0.00060 -0.00315 0.01358 0.01037 -2.13696 D53 0.03272 0.00020 -0.01091 -0.01115 -0.02220 0.01052 D54 0.99456 0.00036 -0.00435 -0.00027 -0.00464 0.98992 D55 -1.01269 -0.00007 -0.00114 0.00043 -0.00059 -1.01329 D56 3.12883 0.00013 -0.00339 0.00008 -0.00326 3.12557 D57 -2.16083 0.00032 -0.00525 0.00381 -0.00152 -2.16236 D58 2.11510 -0.00011 -0.00204 0.00450 0.00253 2.11762 D59 -0.02657 0.00009 -0.00429 0.00415 -0.00014 -0.02671 D60 -1.06769 0.00067 -0.00976 -0.01512 -0.02478 -1.09247 D61 1.05919 0.00033 -0.01369 -0.02358 -0.03723 1.02196 D62 3.10744 0.00057 -0.01245 -0.01949 -0.03187 3.07556 D63 0.96633 0.00020 -0.00852 -0.01652 -0.02501 0.94131 D64 3.09320 -0.00014 -0.01245 -0.02498 -0.03747 3.05574 D65 -1.14174 0.00010 -0.01121 -0.02089 -0.03211 -1.17384 D66 3.11405 0.00015 -0.00899 -0.01710 -0.02603 3.08802 D67 -1.04226 -0.00019 -0.01292 -0.02556 -0.03849 -1.08074 D68 1.00599 0.00005 -0.01168 -0.02147 -0.03313 0.97286 D69 -0.00685 0.00024 0.01107 0.02435 0.03539 0.02854 D70 2.10123 -0.00005 0.01318 0.03089 0.04401 2.14524 D71 -2.11692 0.00023 0.01404 0.03754 0.05155 -2.06537 D72 -2.12633 0.00031 0.01497 0.03358 0.04858 -2.07775 D73 -0.01824 0.00002 0.01709 0.04011 0.05719 0.03895 D74 2.04679 0.00029 0.01794 0.04677 0.06474 2.11153 D75 2.08311 0.00044 0.01359 0.03338 0.04695 2.13007 D76 -2.09199 0.00015 0.01570 0.03992 0.05557 -2.03642 D77 -0.02696 0.00043 0.01656 0.04657 0.06312 0.03616 D78 1.07756 -0.00023 -0.00760 -0.01969 -0.02736 1.05021 D79 -0.95549 0.00002 -0.00803 -0.01741 -0.02545 -0.98094 D80 -3.12048 -0.00008 -0.00492 -0.00816 -0.01337 -3.13385 D81 -1.03637 -0.00016 -0.00999 -0.02800 -0.03795 -1.07432 D82 -3.06942 0.00009 -0.01043 -0.02572 -0.03605 -3.10547 D83 1.04877 -0.00001 -0.00731 -0.01647 -0.02397 1.02480 D84 -3.08474 -0.00036 -0.00985 -0.03084 -0.04067 -3.12542 D85 1.16539 -0.00011 -0.01028 -0.02856 -0.03877 1.12662 D86 -0.99960 -0.00021 -0.00717 -0.01930 -0.02669 -1.02629 Item Value Threshold Converged? Maximum Force 0.005801 0.000450 NO RMS Force 0.000891 0.000300 NO Maximum Displacement 0.096992 0.001800 NO RMS Displacement 0.021169 0.001200 NO Predicted change in Energy=-7.183849D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.442567 -1.381475 1.463482 2 8 0 -2.009103 -0.259461 2.073356 3 6 0 -1.391580 0.898952 1.591874 4 6 0 -0.317110 0.565610 0.590006 5 6 0 -0.356000 -0.984230 0.496385 6 8 0 -1.882447 -2.460505 1.823061 7 8 0 -1.800215 1.946932 2.060691 8 1 0 -0.584518 1.031673 -0.393992 9 1 0 -0.631597 -1.315934 -0.537953 10 6 0 1.418833 -1.022503 2.211222 11 6 0 1.464922 0.317562 2.280185 12 6 0 1.086392 1.016292 1.006173 13 6 0 2.040617 0.522996 -0.091700 14 6 0 2.018979 -1.001105 -0.158050 15 6 0 1.019627 -1.556759 0.866158 16 1 0 1.123051 2.128508 1.114852 17 1 0 1.729987 0.956244 -1.075834 18 1 0 1.737175 -1.344319 -1.185390 19 1 0 0.986279 -2.673425 0.847743 20 1 0 1.755231 0.907254 3.154639 21 1 0 1.645276 -1.716724 3.025327 22 1 0 3.035323 -1.411268 0.069134 23 1 0 3.074089 0.888040 0.131684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.397078 0.000000 3 C 2.284608 1.398242 0.000000 4 C 2.412624 2.396645 1.506433 0.000000 5 C 1.507882 2.396847 2.412239 1.553152 0.000000 6 O 1.219466 2.218847 3.402991 3.623269 2.503896 7 O 3.400421 2.216295 1.218619 2.504109 3.622778 8 H 3.163818 3.127982 2.147703 1.121148 2.215594 9 H 2.160488 3.135696 3.165353 2.216169 1.120642 10 C 2.979192 3.514539 3.460347 2.857262 2.468231 11 C 3.465144 3.527688 2.995228 2.468577 2.862230 12 C 3.514833 3.514045 2.548953 1.531708 2.518425 13 C 4.263586 4.658319 3.841320 2.454672 2.891599 14 C 3.841399 4.664188 4.278360 2.910584 2.463554 15 C 2.539669 3.509062 3.517258 2.523407 1.535211 16 H 4.361642 4.053580 2.839494 2.189104 3.501318 17 H 4.688086 5.037472 4.106596 2.668000 3.254021 18 H 4.138679 5.082415 4.747059 3.319631 2.709136 19 H 2.819142 4.037532 4.355437 3.500944 2.185989 20 H 4.280678 4.086637 3.513506 3.314915 3.886042 21 H 3.476568 4.047758 4.256647 3.871796 3.307144 22 H 4.690052 5.548855 5.220472 3.926597 3.444703 23 H 5.227290 5.561087 4.698348 3.437187 3.924782 6 7 8 9 10 6 O 0.000000 7 O 4.414604 0.000000 8 H 4.335349 2.888094 0.000000 9 H 2.906726 4.331849 2.352488 0.000000 10 C 3.621736 4.382062 3.875589 3.442141 0.000000 11 C 4.373957 3.655700 3.444035 3.873707 1.342630 12 C 4.644290 3.211012 2.180055 3.282543 2.391515 13 C 5.287534 4.627350 2.690997 3.274375 2.842294 14 C 4.612567 5.310365 3.311503 2.696108 2.444194 15 C 3.186606 4.653415 3.295640 2.180841 1.501331 16 H 5.531150 3.077835 2.528922 4.204133 3.349386 17 H 5.755645 4.825099 2.414028 3.321022 3.849285 18 H 4.837181 5.820868 3.414954 2.455822 3.426643 19 H 3.037462 5.530234 4.211539 2.525957 2.184428 20 H 5.132992 3.862492 4.252374 4.926942 2.174203 21 H 3.800458 5.120967 4.921119 4.247558 1.093612 22 H 5.325563 6.215000 4.391548 3.718057 2.711590 23 H 6.216169 5.348005 3.698969 4.363259 3.273305 11 12 13 14 15 11 C 0.000000 12 C 1.501537 0.000000 13 C 2.449381 1.535972 0.000000 14 C 2.826810 2.508989 1.525698 0.000000 15 C 2.389737 2.577722 2.507048 1.535076 0.000000 16 H 2.180459 1.118114 2.208022 3.495346 3.695097 17 H 3.426520 2.180040 1.119247 2.181068 3.254401 18 H 3.853074 3.286176 2.185200 1.119213 2.183771 19 H 3.350671 3.694473 3.494465 2.207882 1.117316 20 H 1.093932 2.252807 3.281436 3.832142 3.442328 21 H 2.173957 3.443648 3.858562 3.284153 2.253672 22 H 3.216171 3.251064 2.180982 1.119286 2.172428 23 H 2.744252 2.175343 1.118581 2.183134 3.276783 16 17 18 19 20 16 H 0.000000 17 H 2.557671 0.000000 18 H 4.210557 2.303181 0.000000 19 H 4.811301 4.174655 2.542439 0.000000 20 H 2.460050 4.230833 4.889352 4.328317 0.000000 21 H 4.325326 4.896066 4.228153 2.468082 2.629463 22 H 4.156960 2.935978 1.806516 2.529398 4.066266 23 H 2.512355 1.808138 2.916411 4.189956 3.298183 21 22 23 21 H 0.000000 22 H 3.280947 0.000000 23 H 4.147225 2.300485 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.446495 1.146391 -0.203080 2 8 0 2.196846 0.011159 0.113221 3 6 0 1.461660 -1.138144 -0.192860 4 6 0 0.106596 -0.784554 -0.747943 5 6 0 0.098095 0.768509 -0.762304 6 8 0 1.973735 2.217698 0.044742 7 8 0 2.014775 -2.196713 0.049064 8 1 0 0.025286 -1.193705 -1.788595 9 1 0 0.000560 1.158571 -1.808332 10 6 0 -0.983555 0.673462 1.454262 11 6 0 -0.992015 -0.669130 1.459681 12 6 0 -1.066128 -1.293147 0.095964 13 6 0 -2.342378 -0.771835 -0.581260 14 6 0 -2.357547 0.753707 -0.565588 15 6 0 -1.072902 1.284547 0.085836 16 1 0 -1.054061 -2.409976 0.148191 17 1 0 -2.383395 -1.147049 -1.634942 18 1 0 -2.446954 1.155080 -1.606521 19 1 0 -1.057250 2.401240 0.119690 20 1 0 -0.960812 -1.309212 2.346251 21 1 0 -0.923769 1.319963 2.334290 22 1 0 -3.238333 1.124441 0.017141 23 1 0 -3.234042 -1.175339 -0.039648 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3080911 0.8846525 0.6614460 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.4815995162 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.159834272016 A.U. after 13 cycles Convg = 0.3982D-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 0.002864199 -0.000890105 0.004044070 2 8 -0.002884507 0.000042734 -0.001899849 3 6 0.002591298 -0.001287037 0.004902983 4 6 -0.001744788 -0.003605054 -0.004339723 5 6 0.000591374 0.003223001 -0.002334470 6 8 -0.002033807 -0.001098096 -0.001001797 7 8 -0.001889148 0.002999762 -0.000138355 8 1 -0.000048920 0.000529154 -0.000412445 9 1 -0.000769953 -0.000540085 0.000154462 10 6 0.000340977 -0.001257286 0.001199836 11 6 0.000293645 0.001313676 0.001297689 12 6 0.001370921 0.001829273 0.001028301 13 6 0.000547459 0.000385926 -0.000881824 14 6 0.000854940 -0.000465489 -0.000751526 15 6 -0.001288945 -0.000953594 0.000116804 16 1 0.000126381 0.000345932 -0.000645148 17 1 0.000358292 0.000491832 -0.000204958 18 1 -0.000204276 0.000012613 0.000101622 19 1 0.000617510 -0.000734195 -0.000247129 20 1 -0.000563618 -0.000050291 0.000132348 21 1 0.000409971 -0.000129785 -0.000056022 22 1 0.000179725 -0.000274463 -0.000098590 23 1 0.000281269 0.000111577 0.000033722 ------------------------------------------------------------------- Cartesian Forces: Max 0.004902983 RMS 0.001532353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003159968 RMS 0.000638955 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 Swaping is turned off. Update second derivatives using D2CorX and points 8 9 DE= -4.15D-04 DEPred=-7.18D-04 R= 5.77D-01 SS= 1.41D+00 RLast= 3.27D-01 DXNew= 4.0363D+00 9.8032D-01 Trust test= 5.77D-01 RLast= 3.27D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00454 0.00825 0.00831 0.00980 0.01126 Eigenvalues --- 0.01406 0.01589 0.01848 0.02028 0.02472 Eigenvalues --- 0.03161 0.03362 0.04131 0.04518 0.04676 Eigenvalues --- 0.04885 0.05113 0.05156 0.05349 0.05433 Eigenvalues --- 0.06390 0.07012 0.07631 0.07823 0.07854 Eigenvalues --- 0.07948 0.08417 0.08670 0.09311 0.10306 Eigenvalues --- 0.12378 0.14532 0.15926 0.16001 0.16524 Eigenvalues --- 0.19367 0.23501 0.23860 0.24138 0.24451 Eigenvalues --- 0.25621 0.25841 0.28526 0.29327 0.30877 Eigenvalues --- 0.31029 0.32939 0.33633 0.33783 0.34625 Eigenvalues --- 0.36066 0.37159 0.37215 0.37218 0.37231 Eigenvalues --- 0.37238 0.37292 0.37448 0.38777 0.43849 Eigenvalues --- 0.55679 0.86698 0.91270 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-1.74557910D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.73012 0.26988 Iteration 1 RMS(Cart)= 0.01035345 RMS(Int)= 0.00021492 Iteration 2 RMS(Cart)= 0.00016305 RMS(Int)= 0.00010924 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00010924 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64009 0.00112 -0.00145 0.00907 0.00765 2.64774 R2 2.84948 0.00163 -0.00355 0.01401 0.01060 2.86008 R3 2.30446 0.00118 -0.00096 0.00527 0.00434 2.30879 R4 2.64229 0.00108 0.00197 -0.00188 0.00004 2.64233 R5 2.84675 0.00307 0.00235 0.00829 0.01058 2.85732 R6 2.30286 0.00316 0.00020 0.00227 0.00247 2.30533 R7 2.93503 -0.00093 0.00081 -0.00576 -0.00491 2.93012 R8 2.11866 0.00059 0.00044 0.00102 0.00147 2.12013 R9 2.89451 0.00262 0.00086 0.01196 0.01282 2.90733 R10 2.11771 0.00021 0.00009 0.00052 0.00062 2.11832 R11 2.90113 0.00094 0.00302 -0.00378 -0.00069 2.90044 R12 5.73997 0.00061 -0.03743 0.08868 0.05117 5.79114 R13 2.53720 0.00162 0.00031 0.00171 0.00200 2.53921 R14 2.83710 0.00134 0.00041 0.00342 0.00382 2.84092 R15 2.06663 0.00013 0.00011 -0.00055 -0.00044 2.06619 R16 2.83749 0.00128 0.00168 -0.00131 0.00037 2.83786 R17 2.06723 -0.00007 -0.00011 -0.00045 -0.00056 2.06667 R18 2.90257 0.00140 -0.00042 0.00890 0.00849 2.91106 R19 2.11293 0.00029 0.00014 -0.00003 0.00010 2.11303 R20 2.88315 0.00132 0.00150 0.00004 0.00154 2.88469 R21 2.11507 0.00027 -0.00074 0.00209 0.00135 2.11643 R22 2.11381 0.00030 0.00084 -0.00159 -0.00075 2.11307 R23 2.90087 0.00146 -0.00162 0.00939 0.00776 2.90864 R24 2.11501 -0.00005 0.00088 -0.00244 -0.00155 2.11345 R25 2.11514 0.00024 -0.00004 0.00023 0.00020 2.11534 R26 2.11142 0.00069 0.00023 0.00112 0.00135 2.11277 A1 1.93972 -0.00001 0.00058 -0.00260 -0.00236 1.93736 A2 2.02154 0.00039 0.00305 -0.00062 0.00184 2.02338 A3 2.32150 -0.00034 -0.00361 0.00455 0.00049 2.32198 A4 1.91341 -0.00006 -0.00039 -0.00070 -0.00099 1.91242 A5 1.93980 -0.00047 -0.00070 0.00173 0.00050 1.94031 A6 2.01739 0.00064 -0.00215 0.00699 0.00438 2.02177 A7 2.32584 -0.00015 0.00260 -0.00795 -0.00579 2.32005 A8 1.81629 0.00014 -0.00169 0.00192 0.00018 1.81647 A9 1.89821 0.00019 0.00043 -0.00048 -0.00008 1.89813 A10 1.99078 -0.00050 0.00138 -0.00755 -0.00612 1.98466 A11 1.93471 -0.00003 -0.00118 0.01028 0.00916 1.94388 A12 1.91020 0.00019 -0.00014 -0.00207 -0.00223 1.90797 A13 1.91208 0.00001 0.00099 -0.00137 -0.00041 1.91167 A14 1.81550 0.00040 0.00140 0.00002 0.00148 1.81697 A15 1.91429 -0.00030 0.00887 -0.03273 -0.02377 1.89052 A16 1.97465 -0.00056 -0.00590 0.00740 0.00143 1.97607 A17 1.93602 -0.00018 -0.00079 0.00727 0.00640 1.94242 A18 1.91259 0.00038 0.00018 0.00321 0.00340 1.91600 A19 1.90953 0.00025 -0.00357 0.01425 0.01056 1.92008 A20 1.99360 -0.00019 0.00076 -0.00111 -0.00037 1.99323 A21 2.19968 0.00015 0.00037 -0.00162 -0.00123 2.19844 A22 2.08989 0.00004 -0.00113 0.00271 0.00160 2.09149 A23 1.99569 -0.00014 -0.00032 0.00024 -0.00011 1.99558 A24 2.19962 0.00004 0.00057 -0.00171 -0.00113 2.19849 A25 2.08782 0.00010 -0.00026 0.00151 0.00126 2.08909 A26 1.90139 -0.00050 0.00032 -0.00618 -0.00585 1.89555 A27 1.85516 0.00000 0.00198 0.00204 0.00404 1.85920 A28 1.92744 0.00029 -0.00133 0.00374 0.00239 1.92983 A29 1.87591 0.00038 -0.00265 0.00481 0.00216 1.87807 A30 1.95212 0.00010 0.00163 -0.00145 0.00019 1.95232 A31 1.94827 -0.00028 0.00005 -0.00290 -0.00288 1.94539 A32 1.92101 -0.00037 0.00080 -0.00159 -0.00073 1.92028 A33 1.90896 0.00012 0.00170 -0.00239 -0.00069 1.90826 A34 1.90332 0.00009 -0.00261 0.00626 0.00364 1.90696 A35 1.92251 0.00009 0.00141 -0.00177 -0.00036 1.92215 A36 1.92601 0.00030 -0.00062 0.00006 -0.00058 1.92543 A37 1.88146 -0.00022 -0.00075 -0.00049 -0.00124 1.88022 A38 1.91964 0.00020 -0.00020 -0.00085 -0.00101 1.91863 A39 1.92818 -0.00010 -0.00176 0.00500 0.00326 1.93144 A40 1.92236 0.00012 0.00157 -0.00391 -0.00237 1.91999 A41 1.91507 -0.00017 -0.00085 0.00120 0.00034 1.91541 A42 1.89977 -0.00008 0.00280 -0.00556 -0.00276 1.89701 A43 1.87818 0.00002 -0.00155 0.00406 0.00251 1.88069 A44 1.89794 -0.00002 0.00143 -0.00149 -0.00007 1.89788 A45 1.86256 0.00008 -0.00384 0.00894 0.00512 1.86769 A46 1.91984 0.00004 -0.00440 0.00761 0.00320 1.92304 A47 1.87113 0.00001 0.00157 -0.00513 -0.00356 1.86757 A48 1.95881 -0.00004 -0.00198 0.00507 0.00314 1.96195 A49 1.95002 -0.00006 0.00713 -0.01486 -0.00775 1.94227 D1 0.00334 -0.00109 -0.02199 -0.02734 -0.04934 -0.04600 D2 3.11745 0.00025 -0.00809 0.01488 0.00662 3.12407 D3 0.00302 0.00051 0.01595 0.00590 0.02181 0.02483 D4 -2.06874 0.00065 0.01165 0.01314 0.02486 -2.04388 D5 2.07722 0.00093 0.01398 0.01363 0.02759 2.10481 D6 -3.10474 -0.00115 -0.00102 -0.04594 -0.04706 3.13138 D7 1.10668 -0.00101 -0.00533 -0.03869 -0.04401 1.06267 D8 -1.03054 -0.00072 -0.00299 -0.03821 -0.04128 -1.07182 D9 -0.00870 0.00124 0.01891 0.03847 0.05743 0.04873 D10 -3.13455 -0.00012 0.00301 -0.00372 -0.00123 -3.13578 D11 0.01018 -0.00087 -0.00840 -0.03318 -0.04165 -0.03148 D12 2.07324 -0.00075 -0.01043 -0.02054 -0.03101 2.04223 D13 -2.07015 -0.00093 -0.00786 -0.02787 -0.03579 -2.10595 D14 3.13227 0.00082 0.01148 0.01929 0.03061 -3.12031 D15 -1.08785 0.00095 0.00945 0.03193 0.04125 -1.04660 D16 1.05194 0.00076 0.01202 0.02460 0.03647 1.08841 D17 -0.00759 0.00021 -0.00429 0.01572 0.01136 0.00377 D18 2.04923 -0.00001 0.00660 -0.01922 -0.01266 2.03657 D19 -2.12375 0.00044 0.00177 0.00537 0.00709 -2.11666 D20 -2.04538 -0.00007 -0.00332 0.01036 0.00698 -2.03839 D21 0.01144 -0.00029 0.00757 -0.02458 -0.01703 -0.00559 D22 2.12165 0.00016 0.00274 0.00001 0.00272 2.12437 D23 2.12682 -0.00020 -0.00371 0.00684 0.00308 2.12991 D24 -2.09955 -0.00042 0.00718 -0.02810 -0.02093 -2.12048 D25 0.01066 0.00003 0.00235 -0.00351 -0.00118 0.00948 D26 1.07105 -0.00019 -0.00266 -0.00566 -0.00831 1.06274 D27 3.08767 0.00001 -0.00457 -0.00201 -0.00656 3.08110 D28 -1.07941 -0.00017 -0.00406 -0.00215 -0.00619 -1.08561 D29 -0.95527 -0.00019 -0.00129 -0.00207 -0.00333 -0.95860 D30 1.06134 0.00001 -0.00319 0.00158 -0.00159 1.05976 D31 -3.10574 -0.00017 -0.00268 0.00144 -0.00122 -3.10695 D32 -3.07994 -0.00029 -0.00037 -0.01259 -0.01298 -3.09292 D33 -1.06332 -0.00009 -0.00227 -0.00895 -0.01124 -1.07456 D34 1.05278 -0.00026 -0.00176 -0.00909 -0.01087 1.04191 D35 -1.07335 -0.00022 -0.00143 -0.00286 -0.00431 -1.07765 D36 -3.08655 -0.00027 -0.00197 -0.00077 -0.00277 -3.08932 D37 1.07823 -0.00027 -0.00575 0.00738 0.00163 1.07987 D38 0.94379 0.00019 -0.00308 0.00366 0.00059 0.94438 D39 -1.06941 0.00015 -0.00362 0.00575 0.00213 -1.06729 D40 3.09537 0.00015 -0.00740 0.01390 0.00653 3.10190 D41 3.06996 0.00037 -0.00618 0.02377 0.01764 3.08760 D42 1.05676 0.00032 -0.00672 0.02586 0.01917 1.07593 D43 -1.06164 0.00032 -0.01050 0.03401 0.02358 -1.03806 D44 0.01680 -0.00038 -0.00170 -0.01303 -0.01473 0.00207 D45 -3.11331 -0.00043 -0.00079 -0.01673 -0.01752 -3.13083 D46 -3.12988 -0.00027 0.00133 -0.01696 -0.01563 3.13767 D47 0.02320 -0.00031 0.00224 -0.02067 -0.01842 0.00478 D48 -1.00775 0.00011 0.00297 0.00531 0.00828 -0.99948 D49 0.99989 0.00020 0.00002 0.01234 0.01238 1.01227 D50 -3.13581 0.00011 0.00881 -0.00660 0.00221 -3.13359 D51 2.13858 0.00001 0.00015 0.00898 0.00913 2.14771 D52 -2.13696 0.00010 -0.00280 0.01601 0.01323 -2.12373 D53 0.01052 0.00000 0.00599 -0.00292 0.00307 0.01359 D54 0.98992 -0.00001 0.00125 0.01038 0.01165 1.00157 D55 -1.01329 0.00005 0.00016 0.00860 0.00875 -1.00454 D56 3.12557 0.00008 0.00088 0.00987 0.01076 3.13632 D57 -2.16236 0.00003 0.00041 0.01380 0.01423 -2.14813 D58 2.11762 0.00009 -0.00068 0.01202 0.01133 2.12895 D59 -0.02671 0.00012 0.00004 0.01330 0.01334 -0.01337 D60 -1.09247 0.00051 0.00669 -0.00218 0.00446 -1.08800 D61 1.02196 0.00047 0.01005 -0.00691 0.00311 1.02507 D62 3.07556 0.00032 0.00860 -0.00526 0.00332 3.07888 D63 0.94131 0.00012 0.00675 -0.00598 0.00077 0.94208 D64 3.05574 0.00007 0.01011 -0.01070 -0.00058 3.05516 D65 -1.17384 -0.00008 0.00867 -0.00905 -0.00037 -1.17422 D66 3.08802 0.00032 0.00703 -0.00637 0.00065 3.08866 D67 -1.08074 0.00027 0.01039 -0.01109 -0.00070 -1.08145 D68 0.97286 0.00013 0.00894 -0.00944 -0.00050 0.97236 D69 0.02854 0.00002 -0.00955 0.00829 -0.00125 0.02730 D70 2.14524 -0.00013 -0.01188 0.01250 0.00064 2.14588 D71 -2.06537 -0.00009 -0.01391 0.01818 0.00428 -2.06108 D72 -2.07775 0.00005 -0.01311 0.01343 0.00032 -2.07743 D73 0.03895 -0.00010 -0.01544 0.01764 0.00220 0.04116 D74 2.11153 -0.00006 -0.01747 0.02332 0.00585 2.11737 D75 2.13007 0.00008 -0.01267 0.01511 0.00244 2.13250 D76 -2.03642 -0.00007 -0.01500 0.01931 0.00432 -2.03209 D77 0.03616 -0.00003 -0.01703 0.02500 0.00797 0.04412 D78 1.05021 -0.00013 0.00738 -0.00867 -0.00127 1.04894 D79 -0.98094 -0.00015 0.00687 -0.00887 -0.00197 -0.98291 D80 -3.13385 -0.00007 0.00361 -0.00230 0.00138 -3.13248 D81 -1.07432 -0.00002 0.01024 -0.01513 -0.00489 -1.07922 D82 -3.10547 -0.00004 0.00973 -0.01532 -0.00560 -3.11107 D83 1.02480 0.00004 0.00647 -0.00876 -0.00225 1.02255 D84 -3.12542 0.00009 0.01098 -0.01748 -0.00651 -3.13192 D85 1.12662 0.00007 0.01046 -0.01767 -0.00721 1.11941 D86 -1.02629 0.00015 0.00720 -0.01111 -0.00386 -1.03015 Item Value Threshold Converged? Maximum Force 0.003160 0.000450 NO RMS Force 0.000639 0.000300 NO Maximum Displacement 0.050083 0.001800 NO RMS Displacement 0.010335 0.001200 NO Predicted change in Energy=-3.906255D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.443578 -1.385077 1.473849 2 8 0 -2.032682 -0.257991 2.061884 3 6 0 -1.387296 0.897289 1.610281 4 6 0 -0.319899 0.564086 0.592503 5 6 0 -0.354903 -0.983439 0.502188 6 8 0 -1.908950 -2.465163 1.804825 7 8 0 -1.807907 1.951019 2.058563 8 1 0 -0.595073 1.037194 -0.386865 9 1 0 -0.654029 -1.324706 -0.522814 10 6 0 1.428272 -1.020697 2.210220 11 6 0 1.465309 0.320628 2.280781 12 6 0 1.091149 1.018085 1.004553 13 6 0 2.049367 0.522865 -0.095267 14 6 0 2.025456 -1.002017 -0.161604 15 6 0 1.021949 -1.556174 0.865514 16 1 0 1.130527 2.130476 1.111036 17 1 0 1.739116 0.956448 -1.080188 18 1 0 1.745841 -1.348072 -1.187694 19 1 0 0.993149 -2.673599 0.842649 20 1 0 1.743465 0.910155 3.158919 21 1 0 1.666933 -1.713202 3.021982 22 1 0 3.040763 -1.411488 0.071888 23 1 0 3.083667 0.885732 0.125849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.401125 0.000000 3 C 2.287133 1.398263 0.000000 4 C 2.416333 2.401774 1.512030 0.000000 5 C 1.513490 2.402887 2.414714 1.550553 0.000000 6 O 1.221761 2.225533 3.408233 3.629209 2.511460 7 O 3.406489 2.220419 1.219926 2.507406 3.625544 8 H 3.170113 3.120992 2.153087 1.121923 2.220597 9 H 2.147951 3.117567 3.166234 2.218808 1.120968 10 C 2.987062 3.547100 3.459193 2.860882 2.469508 11 C 3.467304 3.552275 2.986547 2.469114 2.859572 12 C 3.524241 3.536190 2.554249 1.538492 2.519828 13 C 4.278205 4.682538 3.854834 2.467418 2.899382 14 C 3.854301 4.686785 4.288801 2.919255 2.471249 15 C 2.545225 3.528080 3.518327 2.524004 1.534846 16 H 4.372273 4.076123 2.847707 2.196859 3.503379 17 H 4.704826 5.057068 4.125116 2.681676 3.263738 18 H 4.154224 5.101496 4.763073 3.330575 2.720622 19 H 2.827780 4.059230 4.359704 3.502753 2.188561 20 H 4.273734 4.102113 3.492866 3.311152 3.879054 21 H 3.489937 4.089813 4.258624 3.877617 3.312059 22 H 4.698458 5.570501 5.225401 3.932936 3.449482 23 H 5.241148 5.588682 4.710965 3.450433 3.931818 6 7 8 9 10 6 O 0.000000 7 O 4.424620 0.000000 8 H 4.335468 2.878570 0.000000 9 H 2.879821 4.327276 2.366544 0.000000 10 C 3.658945 4.396243 3.882485 3.449329 0.000000 11 C 4.401453 3.663536 3.446009 3.880575 1.343690 12 C 4.666267 3.222705 2.186265 3.296539 2.392471 13 C 5.311021 4.642970 2.709728 3.302222 2.843169 14 C 4.635428 5.323931 3.328107 2.722910 2.445920 15 C 3.209164 4.661744 3.302843 2.188592 1.503352 16 H 5.553347 3.092638 2.533115 4.218103 3.350634 17 H 5.774003 4.839660 2.436320 3.352830 3.851300 18 H 4.853922 5.835350 3.436670 2.490379 3.428388 19 H 3.064540 5.541792 4.219495 2.529268 2.188989 20 H 5.154268 3.860884 4.249410 4.929274 2.174297 21 H 3.851475 5.140934 4.929664 4.254805 1.093380 22 H 5.349108 6.225989 4.407471 3.743353 2.706531 23 H 6.242891 5.366351 3.717384 4.390578 3.274051 11 12 13 14 15 11 C 0.000000 12 C 1.501732 0.000000 13 C 2.455123 1.540464 0.000000 14 C 2.833443 2.512701 1.526512 0.000000 15 C 2.392057 2.578940 2.510198 1.539184 0.000000 16 H 2.180810 1.118169 2.209943 3.497574 3.696412 17 H 3.431523 2.183989 1.119964 2.182057 3.257815 18 H 3.859219 3.291393 2.187677 1.118391 2.187005 19 H 3.355080 3.696533 3.494663 2.206438 1.118030 20 H 1.093636 2.253544 3.291398 3.842108 3.444281 21 H 2.174051 3.444049 3.855320 3.281698 2.256328 22 H 3.218927 3.251721 2.180030 1.119390 2.174025 23 H 2.753572 2.181689 1.118186 2.183125 3.280350 16 17 18 19 20 16 H 0.000000 17 H 2.559333 0.000000 18 H 4.214625 2.307036 0.000000 19 H 4.813528 4.175046 2.538870 0.000000 20 H 2.461443 4.239363 4.898228 4.332595 0.000000 21 H 4.325888 4.894899 4.226218 2.475044 2.628043 22 H 4.156241 2.937463 1.807593 2.525811 4.074650 23 H 2.516891 1.807580 2.916342 4.189619 3.316061 21 22 23 21 H 0.000000 22 H 3.268255 0.000000 23 H 4.141157 2.298254 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.452814 1.146246 -0.181253 2 8 0 2.212734 0.004064 0.103515 3 6 0 1.459203 -1.140863 -0.173022 4 6 0 0.108290 -0.779749 -0.748229 5 6 0 0.101729 0.770789 -0.750685 6 8 0 1.996552 2.218109 0.038201 7 8 0 2.012838 -2.206479 0.041849 8 1 0 0.038232 -1.190626 -1.789854 9 1 0 0.034064 1.175911 -1.793693 10 6 0 -0.997779 0.667077 1.458116 11 6 0 -1.001009 -0.676606 1.455255 12 6 0 -1.077180 -1.292413 0.087711 13 6 0 -2.354087 -0.762205 -0.591566 14 6 0 -2.362833 0.764117 -0.569133 15 6 0 -1.073978 1.286524 0.090436 16 1 0 -1.071764 -2.409639 0.133316 17 1 0 -2.393249 -1.132411 -1.647849 18 1 0 -2.449252 1.173570 -1.606282 19 1 0 -1.061056 2.403873 0.127248 20 1 0 -0.961923 -1.320852 2.338125 21 1 0 -0.951394 1.307164 2.343337 22 1 0 -3.241400 1.133484 0.017998 23 1 0 -3.250270 -1.163540 -0.056657 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3061771 0.8778721 0.6566788 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.7588798373 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.160028672168 A.U. after 12 cycles Convg = 0.8649D-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 -0.001999956 -0.000807126 0.000769034 2 8 0.002443783 -0.002502998 -0.000678603 3 6 -0.000906295 -0.000146610 -0.002364714 4 6 0.002292845 -0.001315041 0.000987797 5 6 -0.001478870 0.000949605 0.001480570 6 8 0.001786945 0.004908161 -0.000955223 7 8 0.000510715 -0.000373106 0.000697371 8 1 0.000012295 -0.000250729 0.000564196 9 1 0.000792193 -0.000030474 -0.000321944 10 6 -0.000644640 -0.000332398 -0.000253771 11 6 0.000462814 -0.000227107 -0.000090638 12 6 -0.000278977 -0.000379620 -0.001354918 13 6 -0.002833531 0.000133226 0.000602387 14 6 -0.001110810 0.000122063 0.001767072 15 6 0.001095827 0.000319922 -0.000860073 16 1 -0.000272535 -0.000083070 -0.000822324 17 1 0.000242126 0.000321022 0.000435013 18 1 -0.000369104 0.000106761 -0.000032711 19 1 0.000223210 -0.000074882 0.000208929 20 1 -0.000106383 0.000090944 0.000091431 21 1 0.000050492 -0.000290469 -0.000057989 22 1 0.000017784 -0.000420872 -0.000287963 23 1 0.000070072 0.000282795 0.000477070 ------------------------------------------------------------------- Cartesian Forces: Max 0.004908161 RMS 0.001126793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005142201 RMS 0.000692785 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 8 9 10 DE= -1.94D-04 DEPred=-3.91D-04 R= 4.98D-01 Trust test= 4.98D-01 RLast= 1.78D-01 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00510 0.00800 0.00827 0.00927 0.01142 Eigenvalues --- 0.01372 0.01564 0.01868 0.02050 0.02686 Eigenvalues --- 0.03178 0.03375 0.04155 0.04517 0.04719 Eigenvalues --- 0.04884 0.05120 0.05168 0.05400 0.05473 Eigenvalues --- 0.06422 0.07066 0.07616 0.07843 0.07858 Eigenvalues --- 0.07927 0.08434 0.08688 0.09321 0.10329 Eigenvalues --- 0.12372 0.14582 0.15966 0.16002 0.16546 Eigenvalues --- 0.19394 0.23484 0.23943 0.24216 0.24418 Eigenvalues --- 0.25620 0.26145 0.28422 0.29430 0.31002 Eigenvalues --- 0.32470 0.32984 0.33751 0.33980 0.34469 Eigenvalues --- 0.36363 0.37160 0.37194 0.37228 0.37237 Eigenvalues --- 0.37278 0.37304 0.37410 0.39049 0.45417 Eigenvalues --- 0.57873 0.87148 0.98211 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-1.08802187D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.64143 0.29316 0.06541 Iteration 1 RMS(Cart)= 0.00644555 RMS(Int)= 0.00004311 Iteration 2 RMS(Cart)= 0.00003442 RMS(Int)= 0.00002843 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002843 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64774 -0.00355 -0.00309 -0.00340 -0.00650 2.64124 R2 2.86008 -0.00145 -0.00466 0.00144 -0.00327 2.85681 R3 2.30879 -0.00514 -0.00179 -0.00182 -0.00362 2.30517 R4 2.64233 -0.00101 0.00046 -0.00071 -0.00023 2.64210 R5 2.85732 -0.00141 -0.00322 0.00107 -0.00213 2.85520 R6 2.30533 -0.00024 -0.00084 0.00157 0.00073 2.30605 R7 2.93012 -0.00152 0.00196 -0.00324 -0.00129 2.92883 R8 2.12013 -0.00060 -0.00042 -0.00044 -0.00086 2.11927 R9 2.90733 -0.00246 -0.00439 -0.00091 -0.00530 2.90203 R10 2.11832 0.00009 -0.00020 0.00033 0.00013 2.11845 R11 2.90044 -0.00040 0.00098 -0.00160 -0.00064 2.89980 R12 5.79114 -0.00035 -0.02742 0.02532 -0.00208 5.78906 R13 2.53921 0.00028 -0.00064 0.00220 0.00157 2.54077 R14 2.84092 -0.00064 -0.00127 0.00134 0.00008 2.84100 R15 2.06619 0.00015 0.00018 0.00042 0.00061 2.06679 R16 2.83786 0.00036 0.00027 0.00138 0.00166 2.83953 R17 2.06667 0.00010 0.00017 0.00010 0.00027 2.06694 R18 2.91106 -0.00286 -0.00314 -0.00291 -0.00605 2.90500 R19 2.11303 -0.00017 0.00000 0.00012 0.00011 2.11315 R20 2.88469 -0.00001 -0.00019 0.00115 0.00096 2.88565 R21 2.11643 -0.00033 -0.00066 0.00033 -0.00034 2.11609 R22 2.11307 0.00025 0.00047 0.00067 0.00115 2.11421 R23 2.90864 -0.00203 -0.00318 -0.00015 -0.00333 2.90531 R24 2.11345 0.00009 0.00077 -0.00007 0.00070 2.11416 R25 2.11534 0.00011 -0.00008 0.00060 0.00052 2.11586 R26 2.11277 0.00008 -0.00043 0.00111 0.00068 2.11345 A1 1.93736 0.00053 0.00099 0.00025 0.00139 1.93875 A2 2.02338 -0.00123 0.00008 -0.00185 -0.00159 2.02180 A3 2.32198 0.00071 -0.00105 0.00130 0.00040 2.32239 A4 1.91242 0.00019 0.00026 0.00064 0.00093 1.91335 A5 1.94031 -0.00026 -0.00035 -0.00083 -0.00105 1.93926 A6 2.02177 -0.00016 -0.00209 0.00144 -0.00059 2.02118 A7 2.32005 0.00044 0.00271 -0.00027 0.00249 2.32254 A8 1.81647 -0.00014 -0.00047 0.00042 -0.00002 1.81645 A9 1.89813 0.00002 0.00013 -0.00066 -0.00051 1.89762 A10 1.98466 -0.00015 0.00253 -0.00388 -0.00137 1.98329 A11 1.94388 -0.00005 -0.00357 0.00151 -0.00207 1.94180 A12 1.90797 0.00052 0.00077 0.00231 0.00307 1.91105 A13 1.91167 -0.00020 0.00039 0.00034 0.00075 1.91241 A14 1.81697 -0.00029 -0.00019 -0.00034 -0.00051 1.81647 A15 1.89052 0.00044 0.01067 -0.00358 0.00708 1.89760 A16 1.97607 0.00016 -0.00194 0.00210 0.00015 1.97622 A17 1.94242 -0.00003 -0.00249 0.00167 -0.00076 1.94167 A18 1.91600 0.00007 -0.00118 0.00018 -0.00098 1.91502 A19 1.92008 -0.00033 -0.00465 -0.00002 -0.00466 1.91543 A20 1.99323 -0.00021 0.00032 0.00018 0.00050 1.99373 A21 2.19844 0.00037 0.00053 0.00078 0.00131 2.19976 A22 2.09149 -0.00015 -0.00085 -0.00096 -0.00181 2.08968 A23 1.99558 -0.00018 -0.00004 -0.00042 -0.00045 1.99513 A24 2.19849 0.00014 0.00054 0.00033 0.00087 2.19936 A25 2.08909 0.00005 -0.00052 0.00011 -0.00041 2.08868 A26 1.89555 0.00021 0.00217 -0.00225 -0.00008 1.89547 A27 1.85920 -0.00056 -0.00097 -0.00003 -0.00100 1.85820 A28 1.92983 -0.00005 -0.00118 -0.00076 -0.00194 1.92789 A29 1.87807 0.00020 -0.00142 0.00067 -0.00074 1.87732 A30 1.95232 0.00025 0.00033 0.00526 0.00559 1.95791 A31 1.94539 -0.00008 0.00104 -0.00313 -0.00209 1.94330 A32 1.92028 0.00030 0.00046 0.00043 0.00088 1.92116 A33 1.90826 -0.00033 0.00066 -0.00062 0.00003 1.90829 A34 1.90696 -0.00031 -0.00193 -0.00197 -0.00390 1.90305 A35 1.92215 0.00023 0.00047 0.00377 0.00424 1.92639 A36 1.92543 0.00006 0.00006 -0.00019 -0.00013 1.92530 A37 1.88022 0.00003 0.00026 -0.00150 -0.00124 1.87898 A38 1.91863 -0.00001 0.00031 0.00065 0.00096 1.91959 A39 1.93144 -0.00012 -0.00160 -0.00103 -0.00263 1.92881 A40 1.91999 0.00030 0.00123 0.00251 0.00375 1.92374 A41 1.91541 -0.00002 -0.00033 -0.00201 -0.00233 1.91308 A42 1.89701 -0.00013 0.00167 -0.00027 0.00139 1.89840 A43 1.88069 -0.00002 -0.00128 0.00015 -0.00113 1.87956 A44 1.89788 0.00002 0.00037 -0.00124 -0.00087 1.89700 A45 1.86769 -0.00085 -0.00277 -0.00175 -0.00452 1.86317 A46 1.92304 0.00056 -0.00221 0.00241 0.00018 1.92322 A47 1.86757 0.00040 0.00166 0.00135 0.00301 1.87058 A48 1.96195 -0.00030 -0.00160 0.00058 -0.00099 1.96095 A49 1.94227 0.00013 0.00451 -0.00152 0.00299 1.94526 D1 -0.04600 0.00045 0.01236 0.00310 0.01548 -0.03052 D2 3.12407 0.00017 -0.00433 0.01239 0.00807 3.13214 D3 0.02483 -0.00022 -0.00395 -0.00239 -0.00635 0.01848 D4 -2.04388 -0.00024 -0.00609 -0.00247 -0.00854 -2.05242 D5 2.10481 -0.00024 -0.00650 -0.00128 -0.00778 2.09702 D6 3.13138 0.00008 0.01663 -0.01389 0.00273 3.13411 D7 1.06267 0.00007 0.01449 -0.01397 0.00055 1.06322 D8 -1.07182 0.00007 0.01408 -0.01278 0.00130 -1.07052 D9 0.04873 -0.00051 -0.01601 -0.00255 -0.01856 0.03017 D10 -3.13578 0.00004 0.00117 0.00450 0.00573 -3.13005 D11 -0.03148 0.00036 0.01290 0.00099 0.01390 -0.01758 D12 2.04223 0.00024 0.00859 0.00265 0.01125 2.05348 D13 -2.10595 -0.00009 0.01093 -0.00003 0.01091 -2.09504 D14 -3.12031 -0.00029 -0.00819 -0.00772 -0.01590 -3.13621 D15 -1.04660 -0.00041 -0.01250 -0.00606 -0.01855 -1.06515 D16 1.08841 -0.00075 -0.01016 -0.00874 -0.01889 1.06952 D17 0.00377 -0.00006 -0.00511 0.00083 -0.00428 -0.00051 D18 2.03657 0.00027 0.00614 -0.00276 0.00339 2.03996 D19 -2.11666 -0.00012 -0.00211 -0.00155 -0.00366 -2.12032 D20 -2.03839 0.00002 -0.00331 0.00064 -0.00268 -2.04107 D21 -0.00559 0.00035 0.00794 -0.00296 0.00500 -0.00059 D22 2.12437 -0.00004 -0.00031 -0.00174 -0.00205 2.12231 D23 2.12991 -0.00005 -0.00201 -0.00232 -0.00432 2.12558 D24 -2.12048 0.00028 0.00924 -0.00591 0.00335 -2.11713 D25 0.00948 -0.00011 0.00099 -0.00470 -0.00370 0.00578 D26 1.06274 0.00030 0.00233 0.00197 0.00431 1.06705 D27 3.08110 0.00034 0.00125 0.00164 0.00289 3.08400 D28 -1.08561 -0.00012 0.00124 -0.00261 -0.00137 -1.08697 D29 -0.95860 0.00023 0.00088 0.00227 0.00314 -0.95546 D30 1.05976 0.00027 -0.00021 0.00193 0.00172 1.06148 D31 -3.10695 -0.00019 -0.00021 -0.00232 -0.00254 -3.10949 D32 -3.09292 0.00008 0.00456 -0.00130 0.00326 -3.08966 D33 -1.07456 0.00013 0.00348 -0.00164 0.00184 -1.07272 D34 1.04191 -0.00034 0.00347 -0.00589 -0.00242 1.03950 D35 -1.07765 0.00040 0.00120 0.00236 0.00355 -1.07410 D36 -3.08932 0.00036 0.00052 0.00231 0.00281 -3.08651 D37 1.07987 0.00040 -0.00198 0.00383 0.00185 1.08172 D38 0.94438 0.00018 -0.00096 0.00333 0.00237 0.94675 D39 -1.06729 0.00014 -0.00164 0.00328 0.00163 -1.06566 D40 3.10190 0.00018 -0.00414 0.00481 0.00067 3.10257 D41 3.08760 -0.00004 -0.00782 0.00553 -0.00229 3.08531 D42 1.07593 -0.00007 -0.00850 0.00548 -0.00303 1.07290 D43 -1.03806 -0.00003 -0.01100 0.00701 -0.00399 -1.04206 D44 0.00207 0.00011 0.00487 -0.00610 -0.00122 0.00085 D45 -3.13083 0.00001 0.00609 -0.00973 -0.00364 -3.13447 D46 3.13767 0.00004 0.00593 -0.00631 -0.00037 3.13730 D47 0.00478 -0.00006 0.00715 -0.00994 -0.00279 0.00199 D48 -0.99948 0.00040 -0.00225 0.00321 0.00096 -0.99851 D49 1.01227 -0.00037 -0.00443 0.00125 -0.00319 1.00908 D50 -3.13359 -0.00012 0.00134 0.00064 0.00200 -3.13160 D51 2.14771 0.00046 -0.00324 0.00340 0.00016 2.14787 D52 -2.12373 -0.00031 -0.00542 0.00144 -0.00399 -2.12772 D53 0.01359 -0.00006 0.00035 0.00082 0.00119 0.01478 D54 1.00157 -0.00026 -0.00387 0.00284 -0.00103 1.00053 D55 -1.00454 0.00019 -0.00310 0.00366 0.00056 -1.00398 D56 3.13632 -0.00001 -0.00364 0.00377 0.00013 3.13645 D57 -2.14813 -0.00017 -0.00500 0.00622 0.00122 -2.14691 D58 2.12895 0.00028 -0.00423 0.00704 0.00281 2.13177 D59 -0.01337 0.00008 -0.00477 0.00716 0.00238 -0.01099 D60 -1.08800 -0.00020 0.00002 0.00747 0.00749 -1.08052 D61 1.02507 0.00006 0.00132 0.01200 0.01331 1.03839 D62 3.07888 -0.00027 0.00089 0.00869 0.00958 3.08846 D63 0.94208 -0.00014 0.00136 0.00518 0.00654 0.94862 D64 3.05516 0.00013 0.00266 0.00971 0.01236 3.06753 D65 -1.17422 -0.00021 0.00223 0.00640 0.00863 -1.16558 D66 3.08866 0.00025 0.00147 0.01022 0.01169 3.10035 D67 -1.08145 0.00052 0.00277 0.01475 0.01751 -1.06393 D68 0.97236 0.00018 0.00234 0.01144 0.01378 0.98615 D69 0.02730 -0.00006 -0.00187 -0.00866 -0.01053 0.01677 D70 2.14588 -0.00017 -0.00311 -0.01143 -0.01453 2.13135 D71 -2.06108 -0.00008 -0.00491 -0.01030 -0.01521 -2.07629 D72 -2.07743 0.00000 -0.00329 -0.01057 -0.01387 -2.09130 D73 0.04116 -0.00010 -0.00453 -0.01334 -0.01787 0.02329 D74 2.11737 -0.00002 -0.00633 -0.01221 -0.01854 2.09883 D75 2.13250 -0.00021 -0.00394 -0.01096 -0.01490 2.11760 D76 -2.03209 -0.00032 -0.00519 -0.01372 -0.01891 -2.05100 D77 0.04412 -0.00023 -0.00699 -0.01259 -0.01958 0.02454 D78 1.04894 -0.00024 0.00224 0.00511 0.00734 1.05628 D79 -0.98291 -0.00004 0.00237 0.00674 0.00910 -0.97381 D80 -3.13248 -0.00002 0.00038 0.00606 0.00645 -3.12602 D81 -1.07922 -0.00007 0.00424 0.00728 0.01151 -1.06771 D82 -3.11107 0.00013 0.00437 0.00891 0.01327 -3.09780 D83 1.02255 0.00015 0.00237 0.00823 0.01062 1.03317 D84 -3.13192 0.00005 0.00499 0.00841 0.01339 -3.11853 D85 1.11941 0.00024 0.00512 0.01004 0.01515 1.13456 D86 -1.03015 0.00027 0.00313 0.00936 0.01250 -1.01765 Item Value Threshold Converged? Maximum Force 0.005142 0.000450 NO RMS Force 0.000693 0.000300 NO Maximum Displacement 0.031539 0.001800 NO RMS Displacement 0.006449 0.001200 NO Predicted change in Energy=-1.129708D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.440587 -1.383452 1.474847 2 8 0 -2.021851 -0.258454 2.066486 3 6 0 -1.386886 0.897346 1.602002 4 6 0 -0.317388 0.561057 0.589126 5 6 0 -0.353748 -0.985943 0.502126 6 8 0 -1.904811 -2.460408 1.810532 7 8 0 -1.800280 1.950672 2.058915 8 1 0 -0.590703 1.030020 -0.392233 9 1 0 -0.646638 -1.328377 -0.524361 10 6 0 1.427214 -1.020810 2.211046 11 6 0 1.461868 0.321399 2.281820 12 6 0 1.088830 1.018128 1.003832 13 6 0 2.048193 0.523998 -0.090989 14 6 0 2.020162 -1.001054 -0.163199 15 6 0 1.022993 -1.557574 0.866175 16 1 0 1.124344 2.131296 1.103989 17 1 0 1.747572 0.966457 -1.074744 18 1 0 1.729152 -1.339675 -1.189008 19 1 0 0.994647 -2.675411 0.845345 20 1 0 1.735084 0.912228 3.160812 21 1 0 1.665494 -1.714290 3.022518 22 1 0 3.035769 -1.417682 0.057290 23 1 0 3.082217 0.882884 0.140726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.397686 0.000000 3 C 2.284971 1.398142 0.000000 4 C 2.413958 2.399872 1.510905 0.000000 5 C 1.511760 2.399798 2.413271 1.549871 0.000000 6 O 1.219846 2.219868 3.403857 3.625052 2.508340 7 O 3.403953 2.220223 1.220312 2.508043 3.624880 8 H 3.167513 3.123083 2.151391 1.121470 2.218137 9 H 2.151795 3.122248 3.165948 2.217706 1.121035 10 C 2.982914 3.535269 3.459684 2.859469 2.468491 11 C 3.461498 3.538205 2.984840 2.467468 2.858831 12 C 3.519572 3.526363 2.549817 1.535690 2.519730 13 C 4.273381 4.672492 3.847775 2.461687 2.898452 14 C 3.847883 4.675555 4.281102 2.910382 2.465428 15 C 2.543624 3.521297 3.517896 2.522296 1.534506 16 H 4.366905 4.066429 2.841993 2.193017 3.502024 17 H 4.710291 5.057300 4.122448 2.682699 3.273214 18 H 4.140686 5.083040 4.743805 3.311022 2.706202 19 H 2.827683 4.053656 4.359911 3.501687 2.188669 20 H 4.265853 4.084434 3.489528 3.309007 3.877484 21 H 3.486040 4.077986 4.260931 3.876909 3.310620 22 H 4.695573 5.564189 5.225454 3.929621 3.445738 23 H 5.231817 5.573394 4.701960 3.444118 3.927974 6 7 8 9 10 6 O 0.000000 7 O 4.419304 0.000000 8 H 4.331529 2.884234 0.000000 9 H 2.883786 4.330862 2.362757 0.000000 10 C 3.651745 4.389712 3.880071 3.446434 0.000000 11 C 4.392618 3.653195 3.444671 3.878428 1.344520 12 C 4.659707 3.214001 2.184027 3.294435 2.393561 13 C 5.305535 4.633382 2.703808 3.298669 2.841022 14 C 4.629335 5.314721 3.315771 2.710977 2.447246 15 C 3.206081 4.658465 3.298977 2.184900 1.503392 16 H 5.546055 3.081873 2.528414 4.213933 3.354560 17 H 5.779976 4.834849 2.436677 3.361759 3.853346 18 H 4.843446 5.816552 3.410576 2.467034 3.428294 19 H 3.063441 5.539406 4.216059 2.526739 2.188598 20 H 5.142642 3.845952 4.248210 4.926805 2.175655 21 H 3.843525 5.135374 4.927696 4.251498 1.093700 22 H 5.345135 6.224122 4.398252 3.729131 2.717282 23 H 6.231878 5.353355 3.714302 4.385929 3.263328 11 12 13 14 15 11 C 0.000000 12 C 1.502612 0.000000 13 C 2.452559 1.537261 0.000000 14 C 2.835259 2.511261 1.527018 0.000000 15 C 2.393158 2.580218 2.510008 1.537423 0.000000 16 H 2.185621 1.118229 2.205646 3.495693 3.697917 17 H 3.429905 2.181075 1.119785 2.185479 3.265412 18 H 3.857104 3.282954 2.186483 1.118764 2.184013 19 H 3.355984 3.698137 3.496127 2.207332 1.118390 20 H 1.093779 2.254201 3.289828 3.845903 3.445629 21 H 2.175805 3.445830 3.853611 3.283792 2.255479 22 H 3.232661 3.258785 2.183441 1.119666 2.173738 23 H 2.743188 2.176427 1.118793 2.183931 3.274526 16 17 18 19 20 16 H 0.000000 17 H 2.547968 0.000000 18 H 4.203720 2.309034 0.000000 19 H 4.815408 4.185313 2.542101 0.000000 20 H 2.467722 4.235922 4.898166 4.333681 0.000000 21 H 4.331528 4.897009 4.228633 2.472625 2.631077 22 H 4.164657 2.936847 1.807372 2.523707 4.092934 23 H 2.513897 1.807105 2.922113 4.185200 3.307046 21 22 23 21 H 0.000000 22 H 3.279971 0.000000 23 H 4.130030 2.302546 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.451555 1.144099 -0.183847 2 8 0 2.205443 0.003684 0.107067 3 6 0 1.456553 -1.140866 -0.182710 4 6 0 0.104495 -0.777200 -0.750619 5 6 0 0.100789 0.772666 -0.752077 6 8 0 1.996499 2.212624 0.038225 7 8 0 2.006370 -2.206667 0.042965 8 1 0 0.030191 -1.184954 -1.792689 9 1 0 0.025186 1.177797 -1.794609 10 6 0 -0.992793 0.669223 1.458539 11 6 0 -0.994101 -0.675295 1.456438 12 6 0 -1.074314 -1.291724 0.088438 13 6 0 -2.351528 -0.763245 -0.584321 14 6 0 -2.357918 0.763696 -0.570382 15 6 0 -1.073054 1.288492 0.090968 16 1 0 -1.067665 -2.409236 0.127915 17 1 0 -2.401113 -1.143719 -1.636319 18 1 0 -2.435037 1.164936 -1.611868 19 1 0 -1.059484 2.406165 0.128673 20 1 0 -0.948839 -1.319844 2.338969 21 1 0 -0.944539 1.311226 2.342668 22 1 0 -3.240174 1.141782 0.006097 23 1 0 -3.243122 -1.160350 -0.037452 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3070539 0.8808148 0.6587160 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.0677522995 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.160150517530 A.U. after 12 cycles Convg = 0.3243D-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 0.000183982 -0.000132472 -0.000337747 2 8 -0.000099930 0.000319826 -0.000031114 3 6 0.000164143 0.001032411 0.000824159 4 6 -0.000121213 -0.000897855 -0.000474984 5 6 -0.000862287 0.000828937 0.000325066 6 8 -0.000017077 0.000115073 0.000007749 7 8 0.000200881 -0.001007054 -0.000489450 8 1 0.000012316 0.000006534 0.000070089 9 1 0.000183958 -0.000102870 -0.000131997 10 6 -0.000355167 0.000655330 -0.000198746 11 6 0.000265514 -0.000832840 -0.000173537 12 6 -0.000059418 -0.000110399 0.000229620 13 6 -0.000461239 -0.000334336 -0.000141260 14 6 -0.000126825 0.000241120 0.000590232 15 6 0.000788765 0.000145284 0.000145777 16 1 -0.000098362 -0.000060179 -0.000122332 17 1 0.000223263 -0.000108193 0.000154580 18 1 -0.000153872 0.000058962 -0.000084820 19 1 0.000351376 0.000155120 0.000082623 20 1 -0.000046236 -0.000066512 -0.000052624 21 1 0.000023297 0.000036680 -0.000115384 22 1 -0.000125326 0.000047050 -0.000221153 23 1 0.000129458 0.000010382 0.000145251 ------------------------------------------------------------------- Cartesian Forces: Max 0.001032411 RMS 0.000367705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001120563 RMS 0.000168475 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 8 9 10 11 DE= -1.22D-04 DEPred=-1.13D-04 R= 1.08D+00 SS= 1.41D+00 RLast= 8.81D-02 DXNew= 4.0363D+00 2.6442D-01 Trust test= 1.08D+00 RLast= 8.81D-02 DXMaxT set to 2.40D+00 ITU= 1 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00442 0.00805 0.00828 0.00961 0.01175 Eigenvalues --- 0.01383 0.01527 0.01873 0.02053 0.02707 Eigenvalues --- 0.03262 0.03364 0.04134 0.04526 0.04715 Eigenvalues --- 0.04886 0.05106 0.05164 0.05363 0.05455 Eigenvalues --- 0.06464 0.07032 0.07638 0.07837 0.07856 Eigenvalues --- 0.08015 0.08440 0.08666 0.09310 0.10300 Eigenvalues --- 0.12354 0.14574 0.15957 0.15996 0.16526 Eigenvalues --- 0.19408 0.23431 0.24050 0.24261 0.24387 Eigenvalues --- 0.25642 0.26183 0.28731 0.29425 0.30715 Eigenvalues --- 0.32405 0.33180 0.33752 0.34105 0.34464 Eigenvalues --- 0.36399 0.37142 0.37217 0.37232 0.37235 Eigenvalues --- 0.37285 0.37354 0.37539 0.39043 0.47872 Eigenvalues --- 0.55935 0.90339 0.96134 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-8.44013019D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.00781 -0.04544 0.00577 0.03186 Iteration 1 RMS(Cart)= 0.00418827 RMS(Int)= 0.00001488 Iteration 2 RMS(Cart)= 0.00001649 RMS(Int)= 0.00000405 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000405 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64124 0.00016 -0.00051 0.00090 0.00040 2.64164 R2 2.85681 -0.00033 -0.00084 -0.00044 -0.00128 2.85553 R3 2.30517 -0.00014 -0.00031 -0.00014 -0.00044 2.30473 R4 2.64210 -0.00021 0.00023 -0.00019 0.00004 2.64214 R5 2.85520 -0.00006 -0.00014 -0.00034 -0.00047 2.85472 R6 2.30605 -0.00112 -0.00006 -0.00094 -0.00100 2.30506 R7 2.92883 -0.00073 0.00027 -0.00219 -0.00193 2.92691 R8 2.11927 -0.00006 -0.00001 -0.00025 -0.00026 2.11901 R9 2.90203 -0.00014 -0.00042 -0.00049 -0.00091 2.90112 R10 2.11845 0.00010 -0.00001 0.00033 0.00032 2.11877 R11 2.89980 0.00043 0.00038 0.00106 0.00144 2.90123 R12 5.78906 0.00012 -0.00636 0.01361 0.00725 5.79632 R13 2.54077 -0.00083 -0.00003 -0.00141 -0.00143 2.53934 R14 2.84100 -0.00044 -0.00010 -0.00113 -0.00122 2.83978 R15 2.06679 -0.00010 0.00003 -0.00023 -0.00020 2.06660 R16 2.83953 -0.00008 0.00020 -0.00032 -0.00012 2.83941 R17 2.06694 -0.00009 0.00001 -0.00025 -0.00024 2.06670 R18 2.90500 -0.00027 -0.00042 -0.00119 -0.00161 2.90339 R19 2.11315 -0.00007 0.00001 -0.00020 -0.00019 2.11296 R20 2.88565 -0.00060 0.00013 -0.00193 -0.00180 2.88385 R21 2.11609 -0.00024 -0.00014 -0.00055 -0.00069 2.11539 R22 2.11421 0.00015 0.00014 0.00044 0.00057 2.11479 R23 2.90531 -0.00051 -0.00051 -0.00110 -0.00161 2.90370 R24 2.11416 0.00010 0.00017 0.00013 0.00030 2.11446 R25 2.11586 -0.00017 -0.00001 -0.00040 -0.00041 2.11545 R26 2.11345 -0.00017 -0.00002 -0.00031 -0.00032 2.11313 A1 1.93875 0.00000 0.00017 -0.00039 -0.00021 1.93853 A2 2.02180 0.00003 0.00028 -0.00014 0.00013 2.02193 A3 2.32239 -0.00004 -0.00044 0.00062 0.00018 2.32257 A4 1.91335 -0.00014 0.00000 -0.00005 -0.00004 1.91331 A5 1.93926 -0.00007 -0.00011 -0.00062 -0.00073 1.93853 A6 2.02118 -0.00008 -0.00042 0.00033 -0.00010 2.02108 A7 2.32254 0.00015 0.00054 0.00014 0.00067 2.32322 A8 1.81645 0.00014 -0.00021 0.00085 0.00064 1.81709 A9 1.89762 0.00001 0.00005 0.00062 0.00068 1.89830 A10 1.98329 -0.00020 0.00038 -0.00360 -0.00322 1.98007 A11 1.94180 0.00001 -0.00050 0.00067 0.00017 1.94197 A12 1.91105 0.00001 0.00009 0.00122 0.00131 1.91235 A13 1.91241 0.00003 0.00014 0.00028 0.00042 1.91283 A14 1.81647 0.00007 0.00011 0.00020 0.00031 1.81678 A15 1.89760 0.00002 0.00200 -0.00112 0.00087 1.89848 A16 1.97622 0.00001 -0.00075 0.00248 0.00172 1.97794 A17 1.94167 0.00004 -0.00034 0.00101 0.00068 1.94234 A18 1.91502 -0.00010 -0.00011 -0.00140 -0.00151 1.91351 A19 1.91543 -0.00003 -0.00086 -0.00104 -0.00190 1.91353 A20 1.99373 0.00007 0.00011 0.00020 0.00031 1.99404 A21 2.19976 0.00000 0.00010 0.00020 0.00030 2.20006 A22 2.08968 -0.00007 -0.00021 -0.00042 -0.00063 2.08905 A23 1.99513 -0.00001 -0.00004 -0.00040 -0.00043 1.99469 A24 2.19936 -0.00002 0.00012 0.00003 0.00015 2.19951 A25 2.08868 0.00003 -0.00008 0.00037 0.00029 2.08897 A26 1.89547 0.00008 0.00026 0.00045 0.00071 1.89618 A27 1.85820 0.00002 0.00007 0.00101 0.00108 1.85928 A28 1.92789 -0.00010 -0.00026 -0.00091 -0.00117 1.92672 A29 1.87732 -0.00009 -0.00040 -0.00140 -0.00180 1.87552 A30 1.95791 0.00009 0.00023 0.00165 0.00188 1.95979 A31 1.94330 -0.00001 0.00010 -0.00082 -0.00072 1.94258 A32 1.92116 -0.00002 0.00013 -0.00040 -0.00029 1.92088 A33 1.90829 0.00004 0.00023 0.00145 0.00168 1.90997 A34 1.90305 0.00002 -0.00047 -0.00088 -0.00136 1.90170 A35 1.92639 0.00000 0.00021 0.00086 0.00108 1.92747 A36 1.92530 -0.00003 -0.00005 -0.00067 -0.00072 1.92458 A37 1.87898 -0.00001 -0.00005 -0.00035 -0.00040 1.87857 A38 1.91959 0.00001 0.00002 0.00056 0.00057 1.92015 A39 1.92881 -0.00002 -0.00035 -0.00123 -0.00158 1.92724 A40 1.92374 -0.00003 0.00030 0.00068 0.00098 1.92472 A41 1.91308 0.00002 -0.00013 -0.00120 -0.00133 1.91176 A42 1.89840 0.00002 0.00045 0.00126 0.00171 1.90011 A43 1.87956 0.00000 -0.00029 -0.00005 -0.00034 1.87922 A44 1.89700 -0.00001 0.00016 -0.00028 -0.00011 1.89689 A45 1.86317 -0.00002 -0.00068 -0.00163 -0.00231 1.86085 A46 1.92322 0.00009 -0.00064 0.00264 0.00199 1.92521 A47 1.87058 0.00006 0.00034 0.00219 0.00253 1.87312 A48 1.96095 -0.00007 -0.00036 -0.00104 -0.00139 1.95957 A49 1.94526 -0.00006 0.00116 -0.00192 -0.00075 1.94450 D1 -0.03052 -0.00004 -0.00062 0.00078 0.00016 -0.03036 D2 3.13214 -0.00010 -0.00114 -0.00319 -0.00433 3.12781 D3 0.01848 -0.00004 0.00101 -0.00249 -0.00148 0.01699 D4 -2.05242 -0.00013 0.00037 -0.00323 -0.00284 -2.05526 D5 2.09702 -0.00011 0.00055 -0.00275 -0.00220 2.09482 D6 3.13411 0.00005 0.00167 0.00238 0.00405 3.13816 D7 1.06322 -0.00004 0.00103 0.00164 0.00269 1.06590 D8 -1.07052 -0.00003 0.00121 0.00212 0.00333 -1.06720 D9 0.03017 0.00010 -0.00007 0.00138 0.00131 0.03148 D10 -3.13005 -0.00004 0.00045 -0.00526 -0.00482 -3.13488 D11 -0.01758 -0.00012 0.00068 -0.00286 -0.00217 -0.01975 D12 2.05348 -0.00003 0.00002 -0.00135 -0.00132 2.05216 D13 -2.09504 -0.00011 0.00050 -0.00297 -0.00247 -2.09750 D14 -3.13621 0.00005 0.00008 0.00533 0.00541 -3.13080 D15 -1.06515 0.00014 -0.00058 0.00684 0.00626 -1.05889 D16 1.06952 0.00006 -0.00010 0.00522 0.00511 1.07463 D17 -0.00051 0.00009 -0.00097 0.00307 0.00210 0.00159 D18 2.03996 0.00018 0.00128 0.00234 0.00363 2.04359 D19 -2.12032 0.00010 -0.00009 0.00075 0.00066 -2.11965 D20 -2.04107 -0.00001 -0.00068 0.00154 0.00086 -2.04021 D21 -0.00059 0.00008 0.00157 0.00081 0.00239 0.00179 D22 2.12231 0.00000 0.00020 -0.00078 -0.00058 2.12174 D23 2.12558 -0.00006 -0.00059 -0.00007 -0.00066 2.12493 D24 -2.11713 0.00002 0.00166 -0.00079 0.00087 -2.11626 D25 0.00578 -0.00006 0.00029 -0.00239 -0.00209 0.00369 D26 1.06705 0.00016 0.00003 0.00153 0.00156 1.06861 D27 3.08400 0.00011 -0.00027 0.00064 0.00037 3.08437 D28 -1.08697 0.00005 -0.00026 -0.00025 -0.00050 -1.08748 D29 -0.95546 0.00010 0.00000 0.00185 0.00185 -0.95361 D30 1.06148 0.00005 -0.00030 0.00097 0.00066 1.06214 D31 -3.10949 -0.00001 -0.00029 0.00008 -0.00021 -3.10971 D32 -3.08966 0.00006 0.00047 0.00005 0.00053 -3.08914 D33 -1.07272 0.00001 0.00017 -0.00083 -0.00066 -1.07338 D34 1.03950 -0.00005 0.00018 -0.00172 -0.00154 1.03796 D35 -1.07410 0.00002 0.00002 0.00128 0.00130 -1.07280 D36 -3.08651 -0.00003 -0.00011 -0.00029 -0.00040 -3.08691 D37 1.08172 -0.00001 -0.00073 0.00151 0.00079 1.08251 D38 0.94675 0.00004 -0.00037 0.00212 0.00175 0.94850 D39 -1.06566 -0.00001 -0.00049 0.00054 0.00005 -1.06561 D40 3.10257 0.00001 -0.00111 0.00235 0.00124 3.10381 D41 3.08531 0.00001 -0.00141 0.00178 0.00037 3.08568 D42 1.07290 -0.00005 -0.00154 0.00020 -0.00133 1.07157 D43 -1.04206 -0.00002 -0.00216 0.00201 -0.00014 -1.04220 D44 0.00085 0.00008 0.00034 0.00048 0.00083 0.00167 D45 -3.13447 0.00005 0.00054 -0.00133 -0.00079 -3.13526 D46 3.13730 0.00000 0.00074 -0.00280 -0.00206 3.13524 D47 0.00199 -0.00003 0.00094 -0.00461 -0.00368 -0.00169 D48 -0.99851 -0.00003 0.00005 -0.00131 -0.00126 -0.99978 D49 1.00908 -0.00003 -0.00049 -0.00222 -0.00271 1.00637 D50 -3.13160 -0.00010 0.00097 -0.00377 -0.00279 -3.13439 D51 2.14787 0.00004 -0.00032 0.00174 0.00142 2.14928 D52 -2.12772 0.00004 -0.00086 0.00083 -0.00003 -2.12775 D53 0.01478 -0.00002 0.00060 -0.00072 -0.00011 0.01467 D54 1.00053 0.00000 -0.00030 -0.00106 -0.00135 0.99918 D55 -1.00398 -0.00002 -0.00031 -0.00174 -0.00205 -1.00602 D56 3.13645 0.00000 -0.00030 -0.00081 -0.00110 3.13534 D57 -2.14691 0.00003 -0.00048 0.00063 0.00015 -2.14675 D58 2.13177 0.00001 -0.00048 -0.00006 -0.00054 2.13123 D59 -0.01099 0.00003 -0.00048 0.00088 0.00040 -0.01059 D60 -1.08052 -0.00008 0.00068 0.00580 0.00647 -1.07404 D61 1.03839 -0.00007 0.00117 0.00754 0.00871 1.04710 D62 3.08846 -0.00004 0.00097 0.00744 0.00840 3.09687 D63 0.94862 -0.00002 0.00082 0.00614 0.00696 0.95558 D64 3.06753 0.00000 0.00131 0.00789 0.00920 3.07672 D65 -1.16558 0.00002 0.00110 0.00778 0.00889 -1.15670 D66 3.10035 0.00003 0.00090 0.00674 0.00764 3.10799 D67 -1.06393 0.00005 0.00139 0.00848 0.00987 -1.05406 D68 0.98615 0.00007 0.00118 0.00838 0.00956 0.99571 D69 0.01677 -0.00006 -0.00116 -0.00822 -0.00938 0.00739 D70 2.13135 -0.00004 -0.00154 -0.01015 -0.01169 2.11966 D71 -2.07629 -0.00008 -0.00192 -0.01056 -0.01248 -2.08877 D72 -2.09130 -0.00010 -0.00167 -0.01032 -0.01199 -2.10329 D73 0.02329 -0.00008 -0.00204 -0.01225 -0.01430 0.00899 D74 2.09883 -0.00012 -0.00243 -0.01266 -0.01508 2.08375 D75 2.11760 -0.00008 -0.00170 -0.01001 -0.01171 2.10589 D76 -2.05100 -0.00005 -0.00208 -0.01194 -0.01402 -2.06502 D77 0.02454 -0.00009 -0.00246 -0.01234 -0.01481 0.00974 D78 1.05628 0.00004 0.00098 0.00636 0.00734 1.06362 D79 -0.97381 0.00003 0.00096 0.00642 0.00738 -0.96643 D80 -3.12602 0.00010 0.00042 0.00744 0.00787 -3.11815 D81 -1.06771 0.00004 0.00148 0.00831 0.00979 -1.05792 D82 -3.09780 0.00003 0.00146 0.00837 0.00983 -3.08797 D83 1.03317 0.00011 0.00093 0.00939 0.01032 1.04350 D84 -3.11853 0.00002 0.00165 0.00832 0.00996 -3.10857 D85 1.13456 0.00001 0.00162 0.00838 0.01000 1.14456 D86 -1.01765 0.00009 0.00109 0.00940 0.01050 -1.00716 Item Value Threshold Converged? Maximum Force 0.001121 0.000450 NO RMS Force 0.000168 0.000300 YES Maximum Displacement 0.022871 0.001800 NO RMS Displacement 0.004189 0.001200 NO Predicted change in Energy=-1.600369D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.441274 -1.383426 1.474857 2 8 0 -2.021331 -0.257410 2.066239 3 6 0 -1.384806 0.897489 1.601586 4 6 0 -0.317215 0.558724 0.587897 5 6 0 -0.354159 -0.987353 0.502913 6 8 0 -1.903555 -2.459844 1.814079 7 8 0 -1.800343 1.951266 2.054081 8 1 0 -0.590463 1.026666 -0.393812 9 1 0 -0.644940 -1.331764 -0.523698 10 6 0 1.427258 -1.019796 2.211403 11 6 0 1.461393 0.321680 2.281909 12 6 0 1.087616 1.017449 1.003687 13 6 0 2.049523 0.524056 -0.088032 14 6 0 2.016816 -0.999729 -0.164791 15 6 0 1.024138 -1.557148 0.867160 16 1 0 1.120898 2.130795 1.101494 17 1 0 1.757353 0.971321 -1.071744 18 1 0 1.717049 -1.332671 -1.190111 19 1 0 0.999499 -2.674923 0.847532 20 1 0 1.733221 0.912841 3.160951 21 1 0 1.667713 -1.713257 3.022108 22 1 0 3.032496 -1.420695 0.045801 23 1 0 3.083761 0.878080 0.151543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.397895 0.000000 3 C 2.285130 1.398163 0.000000 4 C 2.412914 2.399079 1.510654 0.000000 5 C 1.511082 2.399222 2.412870 1.548852 0.000000 6 O 1.219611 2.219948 3.403812 3.623776 2.507592 7 O 3.403616 2.219737 1.219783 2.507696 3.623955 8 H 3.166125 3.122193 2.151577 1.121333 2.217257 9 H 2.151986 3.123534 3.167618 2.217430 1.121207 10 C 2.983824 3.534837 3.457682 2.858440 2.468488 11 C 3.461820 3.537121 2.982489 2.467653 2.859129 12 C 3.518734 3.524179 2.546516 1.535207 2.519666 13 C 4.273965 4.671555 3.845631 2.461612 2.900217 14 C 3.846304 4.672811 4.276745 2.905686 2.463230 15 C 2.545139 3.521646 3.516765 2.520740 1.535266 16 H 4.365074 4.062986 2.837197 2.191656 3.500991 17 H 4.718180 5.063119 4.126173 2.688583 3.282442 18 H 4.132752 5.073015 4.731668 3.298017 2.697309 19 H 2.831762 4.056480 4.360692 3.501088 2.190672 20 H 4.265345 4.082222 3.486251 3.309122 3.877248 21 H 3.488348 4.079488 4.260487 3.876496 3.310777 22 H 4.696617 5.565660 5.225610 3.928426 3.444730 23 H 5.228912 5.569324 4.697989 3.443694 3.927161 6 7 8 9 10 6 O 0.000000 7 O 4.418840 0.000000 8 H 4.330675 2.882859 0.000000 9 H 2.884767 4.331073 2.362632 0.000000 10 C 3.650469 4.389689 3.878963 3.445592 0.000000 11 C 4.390742 3.653269 3.444793 3.878395 1.343761 12 C 4.657833 3.211799 2.183813 3.294459 2.392551 13 C 5.305517 4.631096 2.704745 3.300606 2.838678 14 C 4.627869 5.310599 3.310080 2.706290 2.448321 15 C 3.206697 4.657837 3.297435 2.184286 1.502744 16 H 5.543380 3.077873 2.526618 4.212926 3.354396 17 H 5.788187 4.836143 2.444360 3.372768 3.853901 18 H 4.837815 5.803539 3.394874 2.454200 3.428143 19 H 3.067278 5.540442 4.215528 2.527553 2.186908 20 H 5.139572 3.845720 4.248388 4.926514 2.174934 21 H 3.843264 5.137433 4.926971 4.250487 1.093595 22 H 5.345207 6.225724 4.394163 3.722334 2.725314 23 H 6.227286 5.350314 3.717447 4.386635 3.254067 11 12 13 14 15 11 C 0.000000 12 C 1.502549 0.000000 13 C 2.450199 1.536409 0.000000 14 C 2.835658 2.509533 1.526067 0.000000 15 C 2.392217 2.578995 2.509027 1.536570 0.000000 16 H 2.186827 1.118129 2.204298 3.493755 3.696646 17 H 3.428792 2.181304 1.119418 2.185159 3.269573 18 H 3.854499 3.275973 2.184616 1.118925 2.182402 19 H 3.354164 3.696723 3.494466 2.205902 1.118219 20 H 1.093652 2.254226 3.287414 3.846934 3.444578 21 H 2.175185 3.444893 3.850237 3.284406 2.254409 22 H 3.241052 3.262614 2.183163 1.119450 2.174109 23 H 2.734981 2.174895 1.119097 2.182797 3.268714 16 17 18 19 20 16 H 0.000000 17 H 2.544095 0.000000 18 H 4.195527 2.307382 0.000000 19 H 4.813954 4.189636 2.543326 0.000000 20 H 2.469759 4.233167 4.896358 4.331547 0.000000 21 H 4.331801 4.896388 4.229665 2.469837 2.630581 22 H 4.169146 2.932002 1.807105 2.519710 4.103372 23 H 2.514863 1.806788 2.924954 4.177604 3.298743 21 22 23 21 H 0.000000 22 H 3.287344 0.000000 23 H 4.118296 2.301777 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.452789 1.143372 -0.185015 2 8 0 2.204917 0.001899 0.107306 3 6 0 1.454048 -1.141754 -0.180986 4 6 0 0.103744 -0.775527 -0.750752 5 6 0 0.101950 0.773323 -0.752171 6 8 0 1.997538 2.211114 0.039988 7 8 0 2.003881 -2.207721 0.040978 8 1 0 0.029243 -1.183288 -1.792658 9 1 0 0.024655 1.179338 -1.794420 10 6 0 -0.992595 0.670231 1.457982 11 6 0 -0.994092 -0.673529 1.456885 12 6 0 -1.073742 -1.290347 0.089097 13 6 0 -2.351954 -0.762974 -0.580684 14 6 0 -2.354825 0.763077 -0.574254 15 6 0 -1.073191 1.288647 0.090757 16 1 0 -1.066283 -2.407817 0.126755 17 1 0 -2.409443 -1.149521 -1.629671 18 1 0 -2.423173 1.157795 -1.619011 19 1 0 -1.062219 2.406134 0.129691 20 1 0 -0.947928 -1.317485 2.339645 21 1 0 -0.946510 1.313095 2.341471 22 1 0 -3.240464 1.147002 -0.007320 23 1 0 -3.241359 -1.154700 -0.025810 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3074870 0.8813748 0.6591370 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.1509027134 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.160165468862 A.U. after 11 cycles Convg = 0.4055D-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 0.000509958 0.000163648 0.000267013 2 8 -0.000130981 0.000076501 0.000078060 3 6 -0.000463779 0.000093560 -0.000096190 4 6 -0.000056012 -0.000289466 -0.000281069 5 6 -0.000390019 0.000224868 -0.000131832 6 8 -0.000389272 -0.000301876 0.000002316 7 8 0.000061817 0.000003032 0.000141825 8 1 -0.000020560 0.000073267 -0.000000650 9 1 0.000065736 -0.000053817 -0.000056403 10 6 0.000072679 -0.000196224 -0.000050183 11 6 -0.000004698 0.000227681 0.000186344 12 6 0.000087645 0.000295921 0.000184830 13 6 0.000283163 0.000122071 -0.000254461 14 6 0.000176101 -0.000152267 -0.000034558 15 6 0.000036259 -0.000291018 0.000139374 16 1 -0.000041129 0.000036792 0.000092672 17 1 0.000070850 -0.000054960 -0.000007141 18 1 -0.000055488 -0.000081667 -0.000159774 19 1 0.000116097 0.000023120 -0.000003082 20 1 0.000028839 0.000027568 0.000002081 21 1 -0.000035447 -0.000019516 0.000041106 22 1 -0.000031864 0.000024131 -0.000100571 23 1 0.000110103 0.000048650 0.000040291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000509958 RMS 0.000169135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000481595 RMS 0.000092029 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 8 9 10 11 12 DE= -1.50D-05 DEPred=-1.60D-05 R= 9.34D-01 SS= 1.41D+00 RLast= 5.81D-02 DXNew= 4.0363D+00 1.7430D-01 Trust test= 9.34D-01 RLast= 5.81D-02 DXMaxT set to 2.40D+00 ITU= 1 1 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00293 0.00787 0.00828 0.00956 0.01205 Eigenvalues --- 0.01396 0.01585 0.02003 0.02131 0.02706 Eigenvalues --- 0.03261 0.03424 0.04125 0.04552 0.04721 Eigenvalues --- 0.04890 0.05146 0.05159 0.05341 0.05455 Eigenvalues --- 0.06460 0.06991 0.07674 0.07835 0.07891 Eigenvalues --- 0.08044 0.08450 0.08670 0.09317 0.10335 Eigenvalues --- 0.12347 0.14657 0.15953 0.16000 0.16526 Eigenvalues --- 0.19428 0.23382 0.24045 0.24344 0.25225 Eigenvalues --- 0.25510 0.26240 0.28889 0.29488 0.31206 Eigenvalues --- 0.32806 0.33211 0.33719 0.34105 0.34392 Eigenvalues --- 0.36522 0.37052 0.37219 0.37230 0.37236 Eigenvalues --- 0.37289 0.37376 0.37609 0.39838 0.48098 Eigenvalues --- 0.60124 0.92030 0.99462 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.59508345D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.94170 0.22610 -0.10107 -0.06797 0.00124 Iteration 1 RMS(Cart)= 0.00289435 RMS(Int)= 0.00000950 Iteration 2 RMS(Cart)= 0.00000736 RMS(Int)= 0.00000735 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000735 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64164 0.00014 -0.00061 0.00083 0.00022 2.64186 R2 2.85553 0.00009 0.00022 -0.00018 0.00004 2.85557 R3 2.30473 0.00036 -0.00030 0.00052 0.00022 2.30495 R4 2.64214 0.00003 -0.00003 -0.00008 -0.00011 2.64204 R5 2.85472 0.00037 0.00039 0.00025 0.00064 2.85536 R6 2.30506 0.00003 0.00035 -0.00059 -0.00025 2.30481 R7 2.92691 0.00003 -0.00043 -0.00044 -0.00087 2.92603 R8 2.11901 0.00004 -0.00003 -0.00013 -0.00016 2.11885 R9 2.90112 0.00048 0.00002 0.00071 0.00074 2.90186 R10 2.11877 0.00005 0.00004 0.00022 0.00027 2.11904 R11 2.90123 0.00028 -0.00022 0.00090 0.00068 2.90191 R12 5.79632 0.00014 0.00247 0.00856 0.01103 5.80734 R13 2.53934 0.00027 0.00048 -0.00036 0.00012 2.53946 R14 2.83978 0.00008 0.00034 -0.00044 -0.00010 2.83968 R15 2.06660 0.00004 0.00008 -0.00002 0.00007 2.06666 R16 2.83941 0.00011 0.00032 -0.00023 0.00008 2.83949 R17 2.06670 0.00002 0.00002 0.00000 0.00002 2.06672 R18 2.90339 0.00048 -0.00036 0.00129 0.00093 2.90432 R19 2.11296 0.00004 0.00004 0.00000 0.00003 2.11299 R20 2.88385 0.00027 0.00037 -0.00013 0.00025 2.88410 R21 2.11539 -0.00003 0.00007 -0.00030 -0.00023 2.11517 R22 2.11479 0.00013 0.00011 0.00043 0.00054 2.11533 R23 2.90370 0.00030 0.00005 0.00030 0.00035 2.90404 R24 2.11446 0.00019 0.00000 0.00053 0.00053 2.11499 R25 2.11545 -0.00006 0.00012 -0.00034 -0.00021 2.11524 R26 2.11313 -0.00003 0.00022 -0.00037 -0.00015 2.11298 A1 1.93853 0.00006 0.00009 -0.00015 -0.00009 1.93844 A2 2.02193 -0.00002 -0.00014 -0.00023 -0.00041 2.02152 A3 2.32257 -0.00004 0.00007 0.00031 0.00035 2.32291 A4 1.91331 -0.00003 0.00009 -0.00008 0.00001 1.91332 A5 1.93853 -0.00001 -0.00010 -0.00006 -0.00020 1.93833 A6 2.02108 -0.00004 0.00019 -0.00010 0.00006 2.02114 A7 2.32322 0.00005 0.00000 0.00030 0.00028 2.32349 A8 1.81709 -0.00003 -0.00004 0.00014 0.00010 1.81719 A9 1.89830 -0.00003 -0.00013 -0.00044 -0.00057 1.89773 A10 1.98007 0.00004 -0.00044 -0.00055 -0.00099 1.97909 A11 1.94197 0.00004 0.00025 0.00054 0.00079 1.94276 A12 1.91235 -0.00002 0.00029 0.00039 0.00068 1.91303 A13 1.91283 0.00000 0.00008 -0.00006 0.00001 1.91284 A14 1.81678 0.00001 0.00000 0.00019 0.00019 1.81697 A15 1.89848 0.00005 -0.00041 0.00096 0.00055 1.89903 A16 1.97794 -0.00007 -0.00001 0.00062 0.00062 1.97856 A17 1.94234 0.00001 0.00026 0.00016 0.00041 1.94275 A18 1.91351 0.00006 0.00015 -0.00066 -0.00051 1.91299 A19 1.91353 -0.00005 0.00002 -0.00117 -0.00116 1.91237 A20 1.99404 0.00004 0.00004 0.00035 0.00039 1.99443 A21 2.20006 -0.00002 0.00012 -0.00012 0.00001 2.20007 A22 2.08905 -0.00002 -0.00017 -0.00022 -0.00038 2.08867 A23 1.99469 -0.00003 -0.00006 -0.00035 -0.00041 1.99428 A24 2.19951 0.00003 0.00006 0.00024 0.00030 2.19981 A25 2.08897 0.00000 0.00000 0.00010 0.00010 2.08908 A26 1.89618 -0.00002 -0.00044 0.00034 -0.00010 1.89608 A27 1.85928 0.00002 0.00005 0.00088 0.00093 1.86021 A28 1.92672 0.00001 -0.00010 -0.00058 -0.00068 1.92604 A29 1.87552 -0.00001 0.00011 -0.00097 -0.00086 1.87466 A30 1.95979 -0.00003 0.00085 -0.00041 0.00044 1.96023 A31 1.94258 0.00004 -0.00050 0.00079 0.00029 1.94288 A32 1.92088 -0.00006 0.00012 -0.00048 -0.00038 1.92050 A33 1.90997 0.00005 -0.00013 0.00106 0.00093 1.91090 A34 1.90170 0.00002 -0.00035 -0.00001 -0.00035 1.90134 A35 1.92747 -0.00004 0.00063 -0.00048 0.00015 1.92762 A36 1.92458 0.00005 -0.00002 -0.00002 -0.00003 1.92455 A37 1.87857 -0.00002 -0.00027 -0.00004 -0.00032 1.87826 A38 1.92015 0.00000 0.00006 0.00012 0.00016 1.92031 A39 1.92724 0.00002 -0.00014 -0.00015 -0.00028 1.92696 A40 1.92472 -0.00002 0.00042 -0.00012 0.00030 1.92502 A41 1.91176 0.00000 -0.00030 -0.00032 -0.00061 1.91114 A42 1.90011 0.00002 -0.00004 0.00087 0.00083 1.90094 A43 1.87922 -0.00002 -0.00001 -0.00039 -0.00040 1.87882 A44 1.89689 -0.00002 -0.00014 -0.00032 -0.00045 1.89644 A45 1.86085 0.00004 -0.00030 -0.00061 -0.00091 1.85994 A46 1.92521 -0.00001 0.00011 0.00069 0.00080 1.92601 A47 1.87312 0.00001 0.00013 0.00139 0.00151 1.87463 A48 1.95957 0.00000 0.00011 -0.00059 -0.00047 1.95909 A49 1.94450 -0.00002 0.00006 -0.00055 -0.00049 1.94402 D1 -0.03036 -0.00004 -0.00081 0.00062 -0.00019 -0.03055 D2 3.12781 0.00008 0.00201 0.00445 0.00646 3.13426 D3 0.01699 0.00007 0.00055 0.00040 0.00095 0.01795 D4 -2.05526 0.00004 0.00045 -0.00033 0.00011 -2.05515 D5 2.09482 0.00011 0.00073 0.00005 0.00078 2.09560 D6 3.13816 -0.00008 -0.00292 -0.00432 -0.00725 3.13091 D7 1.06590 -0.00012 -0.00303 -0.00506 -0.00809 1.05782 D8 -1.06720 -0.00004 -0.00274 -0.00467 -0.00742 -1.07462 D9 0.03148 -0.00001 0.00073 -0.00145 -0.00072 0.03077 D10 -3.13488 0.00009 0.00117 0.00353 0.00469 -3.13019 D11 -0.01975 0.00005 -0.00036 0.00163 0.00127 -0.01848 D12 2.05216 0.00007 -0.00015 0.00212 0.00197 2.05412 D13 -2.09750 0.00008 -0.00045 0.00135 0.00090 -2.09660 D14 -3.13080 -0.00007 -0.00089 -0.00450 -0.00539 -3.13619 D15 -1.05889 -0.00005 -0.00068 -0.00400 -0.00469 -1.06358 D16 1.07463 -0.00005 -0.00098 -0.00477 -0.00576 1.06888 D17 0.00159 -0.00007 -0.00010 -0.00117 -0.00128 0.00031 D18 2.04359 -0.00001 -0.00046 0.00014 -0.00032 2.04327 D19 -2.11965 -0.00003 -0.00017 -0.00167 -0.00185 -2.12150 D20 -2.04021 -0.00004 -0.00005 -0.00099 -0.00104 -2.04125 D21 0.00179 0.00003 -0.00040 0.00032 -0.00009 0.00171 D22 2.12174 0.00000 -0.00012 -0.00150 -0.00162 2.12012 D23 2.12493 -0.00005 -0.00050 -0.00153 -0.00203 2.12289 D24 -2.11626 0.00001 -0.00085 -0.00022 -0.00107 -2.11733 D25 0.00369 -0.00001 -0.00057 -0.00204 -0.00261 0.00108 D26 1.06861 -0.00003 0.00007 0.00146 0.00152 1.07014 D27 3.08437 -0.00004 0.00000 0.00095 0.00095 3.08532 D28 -1.08748 0.00002 -0.00063 0.00212 0.00148 -1.08599 D29 -0.95361 0.00000 0.00019 0.00136 0.00155 -0.95207 D30 1.06214 -0.00001 0.00013 0.00085 0.00098 1.06312 D31 -3.10971 0.00005 -0.00051 0.00202 0.00151 -3.10820 D32 -3.08914 -0.00004 -0.00035 0.00047 0.00012 -3.08902 D33 -1.07338 -0.00005 -0.00041 -0.00004 -0.00045 -1.07384 D34 1.03796 0.00001 -0.00105 0.00113 0.00008 1.03804 D35 -1.07280 -0.00002 0.00023 0.00135 0.00157 -1.07123 D36 -3.08691 -0.00004 0.00030 0.00020 0.00051 -3.08640 D37 1.08251 -0.00004 0.00035 0.00085 0.00120 1.08371 D38 0.94850 0.00000 0.00032 0.00153 0.00185 0.95035 D39 -1.06561 -0.00003 0.00040 0.00038 0.00078 -1.06482 D40 3.10381 -0.00002 0.00044 0.00103 0.00148 3.10529 D41 3.08568 0.00001 0.00074 0.00054 0.00128 3.08696 D42 1.07157 -0.00001 0.00082 -0.00061 0.00021 1.07178 D43 -1.04220 -0.00001 0.00086 0.00004 0.00091 -1.04129 D44 0.00167 -0.00001 -0.00124 -0.00028 -0.00153 0.00015 D45 -3.13526 -0.00002 -0.00174 0.00089 -0.00085 -3.13611 D46 3.13524 0.00003 -0.00098 0.00052 -0.00047 3.13478 D47 -0.00169 0.00002 -0.00147 0.00169 0.00021 -0.00148 D48 -0.99978 0.00001 0.00080 -0.00052 0.00029 -0.99949 D49 1.00637 0.00005 0.00045 -0.00067 -0.00023 1.00614 D50 -3.13439 0.00003 0.00069 -0.00078 -0.00010 -3.13449 D51 2.14928 -0.00003 0.00055 -0.00126 -0.00070 2.14858 D52 -2.12775 0.00001 0.00020 -0.00141 -0.00122 -2.12897 D53 0.01467 0.00000 0.00044 -0.00153 -0.00109 0.01358 D54 0.99918 -0.00001 0.00069 -0.00017 0.00051 0.99969 D55 -1.00602 -0.00002 0.00080 -0.00088 -0.00007 -1.00610 D56 3.13534 -0.00004 0.00081 -0.00094 -0.00013 3.13521 D57 -2.14675 0.00000 0.00115 -0.00126 -0.00012 -2.14687 D58 2.13123 -0.00001 0.00126 -0.00197 -0.00071 2.13052 D59 -0.01059 -0.00003 0.00127 -0.00203 -0.00076 -0.01135 D60 -1.07404 0.00006 0.00121 0.00399 0.00520 -1.06884 D61 1.04710 0.00001 0.00198 0.00377 0.00575 1.05284 D62 3.09687 0.00003 0.00138 0.00432 0.00570 3.10256 D63 0.95558 0.00004 0.00077 0.00435 0.00512 0.96071 D64 3.07672 -0.00001 0.00155 0.00413 0.00567 3.08239 D65 -1.15670 0.00001 0.00095 0.00468 0.00562 -1.15107 D66 3.10799 0.00002 0.00159 0.00369 0.00528 3.11327 D67 -1.05406 -0.00003 0.00236 0.00347 0.00583 -1.04823 D68 0.99571 -0.00001 0.00176 0.00401 0.00578 1.00149 D69 0.00739 -0.00003 -0.00135 -0.00572 -0.00707 0.00031 D70 2.11966 -0.00002 -0.00177 -0.00615 -0.00792 2.11175 D71 -2.08877 -0.00005 -0.00160 -0.00680 -0.00840 -2.09717 D72 -2.10329 -0.00003 -0.00167 -0.00642 -0.00809 -2.11138 D73 0.00899 -0.00002 -0.00209 -0.00684 -0.00893 0.00006 D74 2.08375 -0.00005 -0.00192 -0.00750 -0.00942 2.07433 D75 2.10589 -0.00001 -0.00171 -0.00606 -0.00777 2.09812 D76 -2.06502 0.00000 -0.00214 -0.00648 -0.00862 -2.07364 D77 0.00974 -0.00003 -0.00197 -0.00713 -0.00910 0.00064 D78 1.06362 0.00002 0.00075 0.00437 0.00513 1.06875 D79 -0.96643 0.00002 0.00100 0.00437 0.00537 -0.96106 D80 -3.11815 0.00002 0.00073 0.00451 0.00525 -3.11290 D81 -1.05792 -0.00001 0.00108 0.00469 0.00577 -1.05215 D82 -3.08797 -0.00001 0.00132 0.00468 0.00601 -3.08196 D83 1.04350 -0.00001 0.00106 0.00483 0.00589 1.04939 D84 -3.10857 0.00001 0.00128 0.00484 0.00612 -3.10245 D85 1.14456 0.00001 0.00153 0.00484 0.00636 1.15092 D86 -1.00716 0.00001 0.00126 0.00498 0.00624 -1.00091 Item Value Threshold Converged? Maximum Force 0.000482 0.000450 NO RMS Force 0.000092 0.000300 YES Maximum Displacement 0.015401 0.001800 NO RMS Displacement 0.002894 0.001200 NO Predicted change in Energy=-5.912327D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.440475 -1.383775 1.477547 2 8 0 -2.021198 -0.256870 2.066853 3 6 0 -1.385788 0.897498 1.599533 4 6 0 -0.317503 0.556993 0.586657 5 6 0 -0.354254 -0.988761 0.504139 6 8 0 -1.906845 -2.459351 1.814255 7 8 0 -1.798459 1.951508 2.053753 8 1 0 -0.590459 1.024121 -0.395425 9 1 0 -0.644863 -1.335311 -0.521957 10 6 0 1.428099 -1.018963 2.211477 11 6 0 1.460291 0.322609 2.282274 12 6 0 1.086846 1.017571 1.003464 13 6 0 2.051666 0.524556 -0.086549 14 6 0 2.015399 -0.999100 -0.166789 15 6 0 1.025256 -1.557129 0.867537 16 1 0 1.118075 2.131050 1.100645 17 1 0 1.765028 0.974815 -1.070386 18 1 0 1.710206 -1.328747 -1.191881 19 1 0 1.002625 -2.674880 0.848564 20 1 0 1.730864 0.914262 3.161385 21 1 0 1.669034 -1.712270 3.022219 22 1 0 3.031016 -1.422944 0.037651 23 1 0 3.086087 0.875472 0.158087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.398012 0.000000 3 C 2.285187 1.398106 0.000000 4 C 2.412744 2.399152 1.510991 0.000000 5 C 1.511104 2.399259 2.412866 1.548391 0.000000 6 O 1.219728 2.219866 3.403828 3.623719 2.507904 7 O 3.403569 2.219621 1.219652 2.508041 3.623839 8 H 3.166783 3.122622 2.151381 1.121248 2.217363 9 H 2.152525 3.123983 3.167826 2.217432 1.121349 10 C 2.983364 3.535443 3.459083 2.858462 2.468339 11 C 3.460315 3.535954 2.982749 2.467915 2.859025 12 C 3.518319 3.523483 2.546298 1.535596 2.520211 13 C 4.275882 4.672899 3.846822 2.463172 2.903013 14 C 3.846412 4.672706 4.276102 2.903711 2.462825 15 C 2.545976 3.522771 3.517690 2.520200 1.535626 16 H 4.363740 4.060881 2.835466 2.191511 3.500970 17 H 4.725479 5.069006 4.130627 2.693937 3.290305 18 H 4.129850 5.068693 4.725816 3.291021 2.693338 19 H 2.833956 4.058880 4.362379 3.500905 2.191517 20 H 4.263060 4.080137 3.486141 3.309482 3.876876 21 H 3.487545 4.080285 4.262260 3.876577 3.310270 22 H 4.697772 5.567967 5.228009 3.928630 3.444731 23 H 5.228282 5.568657 4.698501 3.445218 3.928238 6 7 8 9 10 6 O 0.000000 7 O 4.418686 0.000000 8 H 4.330143 2.884057 0.000000 9 H 2.883392 4.332233 2.363449 0.000000 10 C 3.654361 4.388536 3.878751 3.445128 0.000000 11 C 4.392715 3.650339 3.444962 3.878670 1.343825 12 C 4.659244 3.209412 2.184098 3.295722 2.392325 13 C 5.309102 4.630393 2.706620 3.304535 2.837641 14 C 4.630429 5.308710 3.306991 2.704843 2.449789 15 C 3.210529 4.657360 3.296734 2.183848 1.502692 16 H 5.543569 3.073568 2.526382 4.213840 3.354496 17 H 5.796318 4.838657 2.450779 3.383050 3.854776 18 H 4.837167 5.796977 3.385762 2.448508 3.429052 19 H 3.073114 5.540939 4.215214 2.527248 2.186464 20 H 5.140909 3.841724 4.248706 4.926628 2.175167 21 H 3.847625 5.136604 4.926808 4.249400 1.093630 22 H 5.349106 6.226991 4.392124 3.719264 2.730945 23 H 6.228427 5.348849 3.720948 4.389762 3.248725 11 12 13 14 15 11 C 0.000000 12 C 1.502593 0.000000 13 C 2.449863 1.536903 0.000000 14 C 2.837776 2.509715 1.526198 0.000000 15 C 2.392520 2.579021 2.509424 1.536753 0.000000 16 H 2.187193 1.118147 2.204959 3.494198 3.696704 17 H 3.429076 2.182341 1.119299 2.185295 3.273155 18 H 3.854762 3.273122 2.184739 1.119207 2.182319 19 H 3.354091 3.696658 3.494468 2.205650 1.118141 20 H 1.093663 2.254341 3.286922 3.849501 3.444909 21 H 2.175276 3.444756 3.848926 3.286085 2.254146 22 H 3.248456 3.266298 2.183416 1.119337 2.174808 23 H 2.731490 2.175274 1.119382 2.183102 3.266174 16 17 18 19 20 16 H 0.000000 17 H 2.543384 0.000000 18 H 4.192432 2.307415 0.000000 19 H 4.813920 4.193315 2.544830 0.000000 20 H 2.470370 4.232341 4.897187 4.331445 0.000000 21 H 4.332102 4.896841 4.231716 2.468906 2.630943 22 H 4.173747 2.929116 1.806975 2.517795 4.112255 23 H 2.517531 1.806713 2.928147 4.174035 3.295137 21 22 23 21 H 0.000000 22 H 3.293380 0.000000 23 H 4.111897 2.302228 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.453905 -1.142323 -0.182015 2 8 0 -2.204913 0.000709 0.107646 3 6 0 -1.453081 1.142863 -0.183784 4 6 0 -0.102683 0.773512 -0.752203 5 6 0 -0.103002 -0.774879 -0.750771 6 8 0 -2.002672 -2.208874 0.039476 7 8 0 -1.999826 2.209810 0.040368 8 1 0 -0.027293 1.180048 -1.794432 9 1 0 -0.025993 -1.183399 -1.792214 10 6 0 0.992686 -0.669920 1.458561 11 6 0 0.993520 0.673903 1.456648 12 6 0 1.074397 1.289385 0.088281 13 6 0 2.354335 0.761139 -0.578640 14 6 0 2.353609 -0.765057 -0.576212 15 6 0 1.072996 -1.289633 0.091964 16 1 0 1.066266 2.406923 0.124294 17 1 0 2.417522 1.150415 -1.626162 18 1 0 2.416495 -1.156997 -1.622660 19 1 0 1.062636 -2.406989 0.132545 20 1 0 0.946669 1.318646 2.338810 21 1 0 0.946351 -1.312295 2.342436 22 1 0 3.240875 -1.152842 -0.014698 23 1 0 3.242518 1.149382 -0.018806 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3074823 0.8811210 0.6590119 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.1268984574 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.160169704634 A.U. after 16 cycles Convg = 0.9086D-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 -0.000143288 0.000071831 -0.000243827 2 8 -0.000081395 -0.000028714 0.000053782 3 6 0.000184591 -0.000245213 0.000219029 4 6 -0.000093334 0.000128941 -0.000219952 5 6 -0.000001572 -0.000082496 -0.000008663 6 8 -0.000028824 -0.000101645 0.000135650 7 8 -0.000178438 0.000261484 0.000020054 8 1 0.000042699 0.000024082 -0.000081089 9 1 -0.000044695 -0.000019352 0.000050773 10 6 0.000094060 -0.000144751 -0.000060312 11 6 0.000023701 0.000142738 0.000061828 12 6 0.000072840 0.000144225 -0.000071122 13 6 0.000119242 0.000114873 0.000015849 14 6 0.000083576 -0.000077149 -0.000011684 15 6 0.000008782 -0.000128465 0.000064835 16 1 0.000013500 -0.000008809 0.000092973 17 1 -0.000022924 -0.000043089 0.000012949 18 1 -0.000005028 -0.000042551 -0.000030399 19 1 0.000039592 -0.000007952 -0.000033026 20 1 0.000023171 0.000004017 -0.000009994 21 1 -0.000025126 0.000007799 0.000041768 22 1 -0.000019128 0.000032749 -0.000022989 23 1 -0.000062001 -0.000002553 0.000023568 ------------------------------------------------------------------- Cartesian Forces: Max 0.000261484 RMS 0.000096282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000293815 RMS 0.000048442 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 8 9 10 11 12 13 DE= -4.24D-06 DEPred=-5.91D-06 R= 7.16D-01 SS= 1.41D+00 RLast= 4.17D-02 DXNew= 4.0363D+00 1.2512D-01 Trust test= 7.16D-01 RLast= 4.17D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00282 0.00772 0.00829 0.00962 0.01362 Eigenvalues --- 0.01406 0.01589 0.02016 0.02332 0.02779 Eigenvalues --- 0.03272 0.03538 0.04194 0.04626 0.04754 Eigenvalues --- 0.04892 0.05148 0.05213 0.05322 0.05495 Eigenvalues --- 0.06471 0.06958 0.07668 0.07832 0.07886 Eigenvalues --- 0.08048 0.08441 0.08705 0.09306 0.10317 Eigenvalues --- 0.12343 0.14641 0.15967 0.16007 0.16611 Eigenvalues --- 0.19439 0.23449 0.24024 0.24375 0.25239 Eigenvalues --- 0.25468 0.26329 0.28933 0.29686 0.30964 Eigenvalues --- 0.32868 0.33267 0.33774 0.34179 0.34392 Eigenvalues --- 0.36601 0.36940 0.37222 0.37236 0.37279 Eigenvalues --- 0.37294 0.37406 0.37539 0.39202 0.47827 Eigenvalues --- 0.59250 0.93665 0.97636 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-6.98118877D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80481 0.22611 -0.03125 0.01523 -0.01490 Iteration 1 RMS(Cart)= 0.00046626 RMS(Int)= 0.00000101 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000094 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64186 0.00005 0.00009 -0.00023 -0.00014 2.64172 R2 2.85557 0.00003 0.00011 0.00002 0.00013 2.85570 R3 2.30495 0.00011 0.00001 0.00005 0.00006 2.30501 R4 2.64204 0.00008 0.00002 -0.00010 -0.00008 2.64196 R5 2.85536 0.00019 0.00002 0.00037 0.00039 2.85575 R6 2.30481 0.00029 0.00005 0.00019 0.00025 2.30506 R7 2.92603 0.00016 0.00004 0.00012 0.00016 2.92619 R8 2.11885 0.00007 0.00005 0.00007 0.00011 2.11897 R9 2.90186 0.00017 0.00002 0.00039 0.00042 2.90227 R10 2.11904 -0.00003 -0.00003 -0.00002 -0.00006 2.11899 R11 2.90191 0.00013 -0.00010 0.00040 0.00031 2.90222 R12 5.80734 0.00008 -0.00116 0.00373 0.00256 5.80991 R13 2.53946 0.00017 -0.00004 0.00034 0.00030 2.53976 R14 2.83968 0.00004 0.00004 -0.00003 0.00001 2.83968 R15 2.06666 0.00002 -0.00003 0.00007 0.00004 2.06670 R16 2.83949 0.00004 -0.00002 0.00012 0.00010 2.83959 R17 2.06672 0.00000 -0.00002 0.00003 0.00001 2.06673 R18 2.90432 0.00002 -0.00010 0.00004 -0.00007 2.90426 R19 2.11299 0.00000 -0.00001 -0.00001 -0.00002 2.11297 R20 2.88410 0.00014 -0.00008 0.00052 0.00044 2.88454 R21 2.11517 -0.00002 0.00004 -0.00011 -0.00007 2.11510 R22 2.11533 -0.00005 -0.00010 -0.00003 -0.00012 2.11520 R23 2.90404 0.00009 0.00000 0.00021 0.00021 2.90425 R24 2.11499 0.00004 -0.00012 0.00020 0.00009 2.11508 R25 2.11524 -0.00003 0.00003 -0.00013 -0.00010 2.11515 R26 2.11298 0.00000 0.00004 -0.00008 -0.00005 2.11293 A1 1.93844 0.00004 -0.00002 0.00015 0.00013 1.93857 A2 2.02152 -0.00001 0.00011 -0.00053 -0.00042 2.02110 A3 2.32291 -0.00003 -0.00006 0.00040 0.00034 2.32326 A4 1.91332 -0.00001 -0.00002 -0.00004 -0.00006 1.91326 A5 1.93833 0.00001 0.00002 0.00012 0.00014 1.93847 A6 2.02114 0.00000 0.00005 -0.00009 -0.00004 2.02110 A7 2.32349 -0.00001 -0.00012 -0.00004 -0.00016 2.32333 A8 1.81719 -0.00006 0.00000 -0.00022 -0.00022 1.81698 A9 1.89773 0.00004 0.00013 0.00029 0.00042 1.89815 A10 1.97909 0.00001 0.00000 -0.00026 -0.00026 1.97883 A11 1.94276 0.00001 -0.00001 0.00012 0.00011 1.94287 A12 1.91303 0.00001 -0.00013 0.00024 0.00011 1.91315 A13 1.91284 -0.00002 0.00000 -0.00016 -0.00016 1.91269 A14 1.81697 0.00001 -0.00001 0.00002 0.00001 1.81698 A15 1.89903 -0.00004 -0.00044 -0.00021 -0.00065 1.89838 A16 1.97856 0.00002 -0.00005 0.00065 0.00061 1.97916 A17 1.94275 0.00002 0.00004 0.00010 0.00013 1.94289 A18 1.91299 -0.00002 0.00010 -0.00008 0.00002 1.91301 A19 1.91237 0.00001 0.00033 -0.00044 -0.00011 1.91226 A20 1.99443 0.00002 -0.00007 0.00012 0.00005 1.99448 A21 2.20007 -0.00004 -0.00001 -0.00015 -0.00016 2.19991 A22 2.08867 0.00002 0.00008 0.00003 0.00011 2.08878 A23 1.99428 0.00000 0.00007 0.00005 0.00011 1.99440 A24 2.19981 0.00001 -0.00007 0.00004 -0.00003 2.19978 A25 2.08908 -0.00001 0.00001 -0.00009 -0.00008 2.08899 A26 1.89608 0.00002 -0.00004 0.00017 0.00012 1.89620 A27 1.86021 -0.00001 -0.00009 -0.00002 -0.00010 1.86011 A28 1.92604 0.00001 0.00013 0.00006 0.00019 1.92623 A29 1.87466 -0.00004 0.00014 -0.00036 -0.00022 1.87445 A30 1.96023 -0.00003 -0.00003 -0.00045 -0.00048 1.95976 A31 1.94288 0.00004 -0.00012 0.00061 0.00049 1.94336 A32 1.92050 0.00003 0.00005 -0.00009 -0.00003 1.92047 A33 1.91090 -0.00001 -0.00014 0.00009 -0.00005 1.91085 A34 1.90134 -0.00003 0.00008 -0.00028 -0.00020 1.90114 A35 1.92762 -0.00003 0.00000 -0.00021 -0.00022 1.92740 A36 1.92455 0.00001 -0.00002 0.00028 0.00025 1.92480 A37 1.87826 0.00002 0.00003 0.00022 0.00025 1.87851 A38 1.92031 -0.00001 -0.00003 0.00016 0.00013 1.92044 A39 1.92696 0.00002 0.00006 0.00018 0.00024 1.92720 A40 1.92502 -0.00001 -0.00007 -0.00009 -0.00016 1.92486 A41 1.91114 -0.00001 0.00008 -0.00027 -0.00019 1.91096 A42 1.90094 0.00002 -0.00015 0.00021 0.00006 1.90100 A43 1.87882 -0.00001 0.00011 -0.00021 -0.00010 1.87872 A44 1.89644 0.00004 0.00008 0.00002 0.00011 1.89655 A45 1.85994 0.00000 0.00018 -0.00028 -0.00009 1.85985 A46 1.92601 -0.00002 -0.00005 0.00045 0.00040 1.92642 A47 1.87463 -0.00005 -0.00027 0.00002 -0.00025 1.87438 A48 1.95909 0.00001 0.00010 0.00016 0.00026 1.95935 A49 1.94402 0.00002 -0.00004 -0.00041 -0.00045 1.94356 D1 -0.03055 0.00000 -0.00070 0.00105 0.00035 -0.03020 D2 3.13426 -0.00006 -0.00130 -0.00015 -0.00145 3.13282 D3 0.01795 -0.00002 0.00010 -0.00080 -0.00071 0.01724 D4 -2.05515 -0.00003 0.00026 -0.00082 -0.00056 -2.05571 D5 2.09560 -0.00002 0.00019 -0.00055 -0.00036 2.09524 D6 3.13091 0.00005 0.00084 0.00065 0.00149 3.13240 D7 1.05782 0.00004 0.00101 0.00063 0.00164 1.05946 D8 -1.07462 0.00005 0.00094 0.00091 0.00184 -1.07278 D9 0.03077 0.00002 0.00104 -0.00086 0.00018 0.03095 D10 -3.13019 -0.00005 -0.00108 -0.00135 -0.00243 -3.13262 D11 -0.01848 -0.00003 -0.00094 0.00033 -0.00061 -0.01910 D12 2.05412 -0.00003 -0.00089 0.00049 -0.00040 2.05372 D13 -2.09660 -0.00001 -0.00079 0.00031 -0.00047 -2.09708 D14 -3.13619 0.00005 0.00168 0.00093 0.00261 -3.13358 D15 -1.06358 0.00005 0.00173 0.00109 0.00282 -1.06076 D16 1.06888 0.00007 0.00183 0.00092 0.00275 1.07163 D17 0.00031 0.00003 0.00048 0.00027 0.00076 0.00107 D18 2.04327 0.00000 -0.00002 0.00008 0.00006 2.04333 D19 -2.12150 0.00001 0.00049 -0.00046 0.00003 -2.12148 D20 -2.04125 0.00001 0.00034 0.00000 0.00034 -2.04092 D21 0.00171 -0.00003 -0.00016 -0.00019 -0.00036 0.00135 D22 2.12012 -0.00002 0.00034 -0.00074 -0.00040 2.11972 D23 2.12289 0.00002 0.00042 -0.00004 0.00039 2.12328 D24 -2.11733 -0.00001 -0.00008 -0.00023 -0.00031 -2.11764 D25 0.00108 0.00000 0.00043 -0.00078 -0.00035 0.00073 D26 1.07014 -0.00003 -0.00037 0.00053 0.00016 1.07030 D27 3.08532 -0.00007 -0.00027 0.00018 -0.00009 3.08523 D28 -1.08599 -0.00002 -0.00040 0.00094 0.00055 -1.08545 D29 -0.95207 0.00003 -0.00030 0.00081 0.00051 -0.95155 D30 1.06312 -0.00001 -0.00019 0.00046 0.00027 1.06338 D31 -3.10820 0.00004 -0.00032 0.00122 0.00090 -3.10730 D32 -3.08902 0.00002 -0.00020 0.00061 0.00040 -3.08861 D33 -1.07384 -0.00002 -0.00010 0.00026 0.00016 -1.07368 D34 1.03804 0.00003 -0.00022 0.00102 0.00079 1.03883 D35 -1.07123 -0.00004 -0.00033 0.00000 -0.00033 -1.07156 D36 -3.08640 -0.00001 -0.00015 0.00010 -0.00005 -3.08646 D37 1.08371 -0.00002 -0.00019 0.00051 0.00033 1.08403 D38 0.95035 -0.00003 -0.00030 0.00036 0.00006 0.95042 D39 -1.06482 0.00001 -0.00012 0.00047 0.00035 -1.06448 D40 3.10529 0.00000 -0.00015 0.00087 0.00072 3.10601 D41 3.08696 -0.00001 0.00003 0.00014 0.00017 3.08713 D42 1.07178 0.00003 0.00020 0.00025 0.00045 1.07224 D43 -1.04129 0.00002 0.00017 0.00066 0.00083 -1.04046 D44 0.00015 -0.00001 0.00010 -0.00023 -0.00013 0.00002 D45 -3.13611 -0.00001 -0.00012 0.00033 0.00021 -3.13590 D46 3.13478 0.00002 -0.00021 0.00106 0.00086 3.13563 D47 -0.00148 0.00001 -0.00043 0.00163 0.00120 -0.00028 D48 -0.99949 0.00001 0.00003 0.00018 0.00021 -0.99928 D49 1.00614 0.00001 0.00015 -0.00012 0.00003 1.00618 D50 -3.13449 0.00001 -0.00003 -0.00051 -0.00054 -3.13503 D51 2.14858 -0.00001 0.00032 -0.00102 -0.00071 2.14787 D52 -2.12897 -0.00001 0.00043 -0.00132 -0.00089 -2.12986 D53 0.01358 -0.00001 0.00025 -0.00172 -0.00146 0.01212 D54 0.99969 -0.00003 0.00003 -0.00028 -0.00025 0.99945 D55 -1.00610 -0.00001 0.00008 -0.00016 -0.00007 -1.00617 D56 3.13521 -0.00001 0.00015 -0.00038 -0.00023 3.13498 D57 -2.14687 -0.00003 0.00024 -0.00080 -0.00056 -2.14743 D58 2.13052 0.00000 0.00029 -0.00068 -0.00039 2.13013 D59 -0.01135 -0.00001 0.00036 -0.00090 -0.00055 -0.01190 D60 -1.06884 0.00001 -0.00075 0.00094 0.00019 -1.06866 D61 1.05284 -0.00001 -0.00081 0.00067 -0.00014 1.05271 D62 3.10256 0.00000 -0.00081 0.00083 0.00002 3.10258 D63 0.96071 0.00001 -0.00078 0.00094 0.00017 0.96087 D64 3.08239 0.00000 -0.00084 0.00068 -0.00015 3.08224 D65 -1.15107 0.00000 -0.00083 0.00084 0.00001 -1.15107 D66 3.11327 -0.00002 -0.00079 0.00052 -0.00027 3.11300 D67 -1.04823 -0.00004 -0.00085 0.00026 -0.00059 -1.04882 D68 1.00149 -0.00003 -0.00084 0.00041 -0.00043 1.00106 D69 0.00031 0.00000 0.00108 -0.00130 -0.00023 0.00009 D70 2.11175 0.00000 0.00120 -0.00141 -0.00022 2.11153 D71 -2.09717 -0.00001 0.00132 -0.00161 -0.00029 -2.09746 D72 -2.11138 0.00001 0.00122 -0.00122 0.00000 -2.11137 D73 0.00006 0.00000 0.00134 -0.00133 0.00001 0.00007 D74 2.07433 0.00000 0.00147 -0.00153 -0.00006 2.07427 D75 2.09812 -0.00001 0.00120 -0.00153 -0.00034 2.09778 D76 -2.07364 -0.00001 0.00132 -0.00165 -0.00033 -2.07396 D77 0.00064 -0.00002 0.00144 -0.00184 -0.00040 0.00024 D78 1.06875 0.00001 -0.00080 0.00088 0.00008 1.06883 D79 -0.96106 -0.00001 -0.00085 0.00098 0.00013 -0.96094 D80 -3.11290 0.00000 -0.00076 0.00102 0.00026 -3.11265 D81 -1.05215 0.00000 -0.00090 0.00072 -0.00018 -1.05233 D82 -3.08196 -0.00002 -0.00096 0.00082 -0.00014 -3.08210 D83 1.04939 -0.00002 -0.00087 0.00086 -0.00001 1.04938 D84 -3.10245 0.00000 -0.00099 0.00100 0.00001 -3.10243 D85 1.15092 -0.00002 -0.00105 0.00110 0.00005 1.15098 D86 -1.00091 -0.00001 -0.00096 0.00114 0.00018 -1.00073 Item Value Threshold Converged? Maximum Force 0.000294 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.002646 0.001800 NO RMS Displacement 0.000466 0.001200 YES Predicted change in Energy=-1.073234D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.441173 -1.383642 1.477236 2 8 0 -2.021544 -0.256785 2.066803 3 6 0 -1.385700 0.897433 1.599833 4 6 0 -0.317457 0.556974 0.586589 5 6 0 -0.354343 -0.988872 0.504301 6 8 0 -1.907208 -2.459034 1.815103 7 8 0 -1.799859 1.951733 2.052376 8 1 0 -0.590176 1.024111 -0.395624 9 1 0 -0.645128 -1.335684 -0.521624 10 6 0 1.428598 -1.019215 2.211355 11 6 0 1.460754 0.322514 2.282241 12 6 0 1.087023 1.017718 1.003583 13 6 0 2.051819 0.524797 -0.086442 14 6 0 2.015372 -0.999078 -0.166903 15 6 0 1.025331 -1.557380 0.867538 16 1 0 1.118183 2.131119 1.101526 17 1 0 1.765026 0.974989 -1.070225 18 1 0 1.709973 -1.328818 -1.191953 19 1 0 1.003222 -2.675109 0.848112 20 1 0 1.731779 0.914091 3.161267 21 1 0 1.669043 -1.712439 3.022344 22 1 0 3.031013 -1.422872 0.037238 23 1 0 3.086097 0.875801 0.158377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.397936 0.000000 3 C 2.285040 1.398063 0.000000 4 C 2.412878 2.399407 1.511198 0.000000 5 C 1.511174 2.399359 2.412890 1.548475 0.000000 6 O 1.219759 2.219532 3.403554 3.623929 2.508180 7 O 3.403552 2.219663 1.219783 2.508267 3.623978 8 H 3.166871 3.122988 2.151919 1.121309 2.217563 9 H 2.152076 3.123860 3.167940 2.217580 1.121319 10 C 2.984515 3.536337 3.459447 2.858836 2.468570 11 C 3.461240 3.536722 2.983037 2.468246 2.859263 12 C 3.518899 3.523916 2.546437 1.535816 2.520560 13 C 4.276473 4.673288 3.846936 2.463225 2.903410 14 C 3.846919 4.673022 4.276143 2.903642 2.462959 15 C 2.546677 3.523242 3.517874 2.520418 1.535788 16 H 4.364059 4.061002 2.835440 2.191838 3.501337 17 H 4.725718 5.069154 4.130653 2.693789 3.290533 18 H 4.130049 5.068823 4.725829 3.290881 2.693370 19 H 2.835270 4.059891 4.362923 3.501279 2.191936 20 H 4.264172 4.081206 3.486693 3.309965 3.877196 21 H 3.488397 4.080738 4.262209 3.876767 3.310315 22 H 4.698466 5.568413 5.228085 3.928591 3.444871 23 H 5.228828 5.568917 4.698428 3.445169 3.928523 6 7 8 9 10 6 O 0.000000 7 O 4.418448 0.000000 8 H 4.330610 2.883838 0.000000 9 H 2.883584 4.331974 2.363796 0.000000 10 C 3.654819 4.390301 3.879042 3.445239 0.000000 11 C 4.392994 3.652230 3.445215 3.878920 1.343985 12 C 4.659591 3.210364 2.184220 3.296226 2.392589 13 C 5.309710 4.630995 2.706482 3.305192 2.837648 14 C 4.631032 5.309282 3.306733 2.705067 2.449657 15 C 3.211020 4.658263 3.296898 2.183885 1.502695 16 H 5.543617 3.074291 2.526938 4.214571 3.354502 17 H 5.796804 4.838705 2.450402 3.383639 3.854711 18 H 4.837745 5.797121 3.385425 2.448650 3.428926 19 H 3.074470 5.542128 4.215451 2.527310 2.186633 20 H 5.141241 3.844322 4.249124 4.926953 2.175298 21 H 3.847650 5.138120 4.926995 4.249358 1.093653 22 H 5.349810 6.227846 4.391822 3.719400 2.730835 23 H 6.228881 5.349526 3.720738 4.390342 3.248554 11 12 13 14 15 11 C 0.000000 12 C 1.502647 0.000000 13 C 2.449681 1.536866 0.000000 14 C 2.837695 2.509848 1.526432 0.000000 15 C 2.392693 2.579428 2.509824 1.536864 0.000000 16 H 2.186892 1.118135 2.205270 3.494566 3.697080 17 H 3.428897 2.182245 1.119264 2.185316 3.273372 18 H 3.854742 3.273329 2.185155 1.119252 2.182311 19 H 3.354371 3.697049 3.494617 2.205399 1.118116 20 H 1.093666 2.254340 3.286577 3.849332 3.445059 21 H 2.175355 3.444982 3.849193 3.286354 2.254240 22 H 3.248404 3.266405 2.183468 1.119287 2.174914 23 H 2.731056 2.175043 1.119316 2.183444 3.266502 16 17 18 19 20 16 H 0.000000 17 H 2.543923 0.000000 18 H 4.193021 2.307678 0.000000 19 H 4.814278 4.193278 2.544379 0.000000 20 H 2.469857 4.232061 4.897106 4.331725 0.000000 21 H 4.331966 4.896999 4.231919 2.469279 2.630950 22 H 4.174025 2.928982 1.806904 2.517449 4.112051 23 H 2.517546 1.806800 2.928728 4.174094 3.294388 21 22 23 21 H 0.000000 22 H 3.293883 0.000000 23 H 4.112096 2.302522 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.454324 -1.142268 -0.182618 2 8 0 -2.205102 0.000586 0.107971 3 6 0 -1.453101 1.142772 -0.182693 4 6 0 -0.102703 0.773733 -0.751864 5 6 0 -0.103137 -0.774741 -0.750828 6 8 0 -2.003068 -2.208680 0.039773 7 8 0 -2.000698 2.209768 0.039858 8 1 0 -0.027265 1.180666 -1.794000 9 1 0 -0.026521 -1.183129 -1.792320 10 6 0 0.993610 -0.670674 1.458279 11 6 0 0.994300 0.673310 1.456923 12 6 0 1.074564 1.289544 0.088799 13 6 0 2.354389 0.761711 -0.578582 14 6 0 2.353658 -0.764720 -0.576972 15 6 0 1.073260 -1.289882 0.091411 16 1 0 1.066051 2.407030 0.125922 17 1 0 2.417193 1.151310 -1.625970 18 1 0 2.416163 -1.156366 -1.623601 19 1 0 1.063617 -2.407244 0.131332 20 1 0 0.948032 1.317656 2.339410 21 1 0 0.946933 -1.313292 2.341986 22 1 0 3.241177 -1.152627 -0.016043 23 1 0 3.242457 1.149893 -0.018654 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3074515 0.8808505 0.6588614 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.1021757077 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.160170683235 A.U. after 10 cycles Convg = 0.4925D-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 0.000084094 -0.000041768 -0.000023536 2 8 -0.000044778 0.000083545 0.000049837 3 6 -0.000043005 0.000033906 -0.000039150 4 6 0.000009343 0.000118958 0.000029675 5 6 -0.000002398 -0.000094483 -0.000022706 6 8 -0.000029169 -0.000098774 0.000010365 7 8 0.000010745 0.000014273 0.000008852 8 1 0.000021635 0.000002626 -0.000003298 9 1 -0.000014238 0.000000802 0.000002596 10 6 -0.000015010 0.000061490 -0.000034369 11 6 -0.000002978 -0.000074052 0.000003124 12 6 -0.000023580 -0.000023002 -0.000026331 13 6 0.000032789 -0.000028552 -0.000004516 14 6 0.000035507 0.000046584 -0.000005606 15 6 -0.000000109 0.000032541 0.000037944 16 1 0.000001218 -0.000010981 0.000033008 17 1 -0.000007189 -0.000029715 -0.000006947 18 1 0.000002579 0.000005572 -0.000006416 19 1 -0.000008971 -0.000004463 -0.000002853 20 1 0.000010716 -0.000008272 -0.000009152 21 1 0.000004310 0.000015152 0.000011269 22 1 0.000000082 0.000022015 -0.000007095 23 1 -0.000021594 -0.000023404 0.000005305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118958 RMS 0.000035445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000129934 RMS 0.000020230 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 8 9 10 11 12 13 14 DE= -9.79D-07 DEPred=-1.07D-06 R= 9.12D-01 SS= 1.41D+00 RLast= 8.05D-03 DXNew= 4.0363D+00 2.4163D-02 Trust test= 9.12D-01 RLast= 8.05D-03 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00312 0.00762 0.00832 0.00941 0.01302 Eigenvalues --- 0.01398 0.01586 0.02015 0.02475 0.02894 Eigenvalues --- 0.03251 0.03574 0.04222 0.04684 0.04717 Eigenvalues --- 0.04901 0.05166 0.05212 0.05385 0.05465 Eigenvalues --- 0.06447 0.06911 0.07632 0.07847 0.07902 Eigenvalues --- 0.08043 0.08435 0.08828 0.09334 0.10359 Eigenvalues --- 0.12346 0.14488 0.15934 0.15994 0.16600 Eigenvalues --- 0.19440 0.23411 0.24134 0.24431 0.25366 Eigenvalues --- 0.25465 0.26287 0.28762 0.29657 0.31195 Eigenvalues --- 0.33215 0.33234 0.33777 0.34426 0.34939 Eigenvalues --- 0.36417 0.36920 0.37172 0.37231 0.37235 Eigenvalues --- 0.37304 0.37403 0.37508 0.40819 0.49530 Eigenvalues --- 0.58260 0.94062 0.97799 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.07974569D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.86929 0.11703 0.00160 -0.00433 0.01642 Iteration 1 RMS(Cart)= 0.00022822 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64172 0.00013 0.00012 0.00015 0.00026 2.64198 R2 2.85570 0.00001 0.00005 -0.00004 0.00001 2.85571 R3 2.30501 0.00010 0.00005 0.00003 0.00008 2.30509 R4 2.64196 0.00004 0.00002 0.00006 0.00007 2.64203 R5 2.85575 0.00002 -0.00002 0.00006 0.00004 2.85579 R6 2.30506 0.00001 -0.00003 0.00008 0.00005 2.30511 R7 2.92619 0.00009 0.00004 0.00019 0.00023 2.92642 R8 2.11897 0.00000 0.00000 0.00000 0.00000 2.11897 R9 2.90227 -0.00001 0.00003 -0.00008 -0.00005 2.90223 R10 2.11899 0.00000 0.00000 -0.00001 -0.00001 2.11898 R11 2.90222 0.00000 -0.00006 0.00006 0.00001 2.90223 R12 5.80991 0.00000 -0.00054 0.00053 -0.00001 5.80990 R13 2.53976 -0.00008 -0.00005 -0.00008 -0.00013 2.53964 R14 2.83968 -0.00002 0.00001 -0.00013 -0.00011 2.83957 R15 2.06670 0.00000 -0.00001 0.00002 0.00001 2.06671 R16 2.83959 -0.00001 -0.00004 0.00003 -0.00001 2.83958 R17 2.06673 -0.00001 0.00000 -0.00001 -0.00002 2.06671 R18 2.90426 0.00002 0.00011 -0.00015 -0.00004 2.90422 R19 2.11297 -0.00001 0.00000 -0.00003 -0.00002 2.11294 R20 2.88454 -0.00007 -0.00006 -0.00014 -0.00019 2.88435 R21 2.11510 0.00000 0.00003 -0.00004 -0.00001 2.11509 R22 2.11520 -0.00003 -0.00002 -0.00008 -0.00009 2.11511 R23 2.90425 0.00003 0.00004 0.00004 0.00009 2.90434 R24 2.11508 0.00000 -0.00003 0.00004 0.00000 2.11508 R25 2.11515 -0.00001 0.00001 -0.00003 -0.00002 2.11512 R26 2.11293 0.00000 0.00000 0.00000 0.00001 2.11294 A1 1.93857 -0.00003 -0.00004 -0.00002 -0.00006 1.93851 A2 2.02110 0.00004 0.00009 -0.00004 0.00005 2.02115 A3 2.32326 -0.00001 -0.00006 0.00006 0.00000 2.32326 A4 1.91326 0.00001 -0.00001 0.00004 0.00004 1.91329 A5 1.93847 0.00000 0.00001 -0.00002 -0.00001 1.93846 A6 2.02110 0.00001 0.00002 0.00003 0.00005 2.02115 A7 2.32333 -0.00001 -0.00003 0.00000 -0.00003 2.32330 A8 1.81698 0.00001 0.00002 -0.00001 0.00001 1.81699 A9 1.89815 -0.00001 -0.00005 0.00007 0.00003 1.89818 A10 1.97883 0.00001 0.00011 0.00007 0.00018 1.97900 A11 1.94287 0.00001 0.00001 0.00000 0.00001 1.94288 A12 1.91315 -0.00002 -0.00009 -0.00003 -0.00012 1.91303 A13 1.91269 0.00000 0.00000 -0.00010 -0.00010 1.91259 A14 1.81698 0.00001 0.00000 0.00002 0.00002 1.81701 A15 1.89838 -0.00001 -0.00005 0.00007 0.00002 1.89839 A16 1.97916 0.00000 -0.00011 0.00006 -0.00006 1.97911 A17 1.94289 0.00000 -0.00002 0.00001 -0.00001 1.94287 A18 1.91301 -0.00002 0.00004 -0.00005 -0.00001 1.91301 A19 1.91226 0.00001 0.00013 -0.00010 0.00003 1.91229 A20 1.99448 0.00001 -0.00002 -0.00001 -0.00003 1.99445 A21 2.19991 -0.00003 0.00000 -0.00010 -0.00011 2.19980 A22 2.08878 0.00001 0.00003 0.00011 0.00014 2.08892 A23 1.99440 0.00001 0.00000 0.00005 0.00005 1.99445 A24 2.19978 -0.00001 -0.00002 -0.00003 -0.00004 2.19974 A25 2.08899 0.00000 0.00001 -0.00002 -0.00001 2.08898 A26 1.89620 0.00001 -0.00002 0.00016 0.00013 1.89633 A27 1.86011 0.00002 0.00000 -0.00006 -0.00006 1.86005 A28 1.92623 -0.00001 0.00003 0.00003 0.00006 1.92630 A29 1.87445 -0.00002 0.00007 -0.00009 -0.00002 1.87443 A30 1.95976 0.00000 -0.00006 -0.00023 -0.00028 1.95947 A31 1.94336 0.00001 -0.00002 0.00019 0.00017 1.94353 A32 1.92047 0.00001 0.00000 0.00002 0.00002 1.92049 A33 1.91085 0.00001 -0.00003 0.00010 0.00008 1.91093 A34 1.90114 0.00000 0.00011 -0.00014 -0.00002 1.90112 A35 1.92740 -0.00001 -0.00006 -0.00015 -0.00020 1.92720 A36 1.92480 -0.00002 -0.00002 -0.00004 -0.00006 1.92474 A37 1.87851 0.00001 0.00000 0.00020 0.00020 1.87871 A38 1.92044 -0.00001 -0.00004 0.00004 0.00000 1.92045 A39 1.92720 0.00000 0.00003 -0.00006 -0.00002 1.92717 A40 1.92486 -0.00001 -0.00006 -0.00008 -0.00014 1.92472 A41 1.91096 0.00001 0.00009 -0.00004 0.00004 1.91100 A42 1.90100 0.00001 -0.00006 0.00018 0.00011 1.90111 A43 1.87872 0.00000 0.00004 -0.00003 0.00001 1.87873 A44 1.89655 0.00000 0.00001 0.00000 0.00000 1.89655 A45 1.85985 0.00002 0.00013 -0.00001 0.00011 1.85996 A46 1.92642 -0.00001 -0.00009 0.00003 -0.00006 1.92635 A47 1.87438 -0.00001 -0.00007 -0.00002 -0.00009 1.87430 A48 1.95935 0.00001 0.00001 0.00005 0.00006 1.95941 A49 1.94356 0.00000 0.00003 -0.00005 -0.00002 1.94354 D1 -0.03020 -0.00001 -0.00030 0.00013 -0.00017 -0.03037 D2 3.13282 0.00000 0.00002 0.00009 0.00011 3.13293 D3 0.01724 0.00001 0.00020 0.00013 0.00033 0.01756 D4 -2.05571 0.00000 0.00025 0.00007 0.00032 -2.05539 D5 2.09524 0.00000 0.00019 0.00011 0.00030 2.09555 D6 3.13240 0.00000 -0.00019 0.00017 -0.00002 3.13238 D7 1.05946 -0.00001 -0.00014 0.00012 -0.00003 1.05943 D8 -1.07278 -0.00001 -0.00020 0.00016 -0.00004 -1.07282 D9 0.03095 0.00000 0.00027 -0.00035 -0.00007 0.03088 D10 -3.13262 0.00002 0.00022 -0.00002 0.00020 -3.13243 D11 -0.01910 0.00001 -0.00014 0.00041 0.00027 -0.01883 D12 2.05372 0.00002 -0.00014 0.00044 0.00030 2.05402 D13 -2.09708 0.00002 -0.00010 0.00041 0.00031 -2.09677 D14 -3.13358 -0.00001 -0.00007 0.00001 -0.00006 -3.13364 D15 -1.06076 0.00000 -0.00008 0.00004 -0.00003 -1.06079 D16 1.07163 0.00000 -0.00003 0.00001 -0.00002 1.07160 D17 0.00107 -0.00001 -0.00004 -0.00031 -0.00034 0.00072 D18 2.04333 -0.00001 -0.00010 -0.00021 -0.00032 2.04302 D19 -2.12148 -0.00001 0.00007 -0.00036 -0.00029 -2.12177 D20 -2.04092 -0.00001 0.00000 -0.00039 -0.00039 -2.04130 D21 0.00135 -0.00001 -0.00006 -0.00030 -0.00036 0.00099 D22 2.11972 -0.00001 0.00011 -0.00044 -0.00033 2.11939 D23 2.12328 0.00000 0.00006 -0.00024 -0.00019 2.12309 D24 -2.11764 0.00000 -0.00001 -0.00015 -0.00016 -2.11780 D25 0.00073 0.00000 0.00017 -0.00030 -0.00013 0.00060 D26 1.07030 0.00001 -0.00013 0.00034 0.00021 1.07050 D27 3.08523 0.00000 -0.00005 0.00028 0.00022 3.08546 D28 -1.08545 0.00001 -0.00006 0.00049 0.00043 -1.08502 D29 -0.95155 0.00000 -0.00016 0.00032 0.00016 -0.95139 D30 1.06338 -0.00001 -0.00008 0.00026 0.00018 1.06356 D31 -3.10730 0.00001 -0.00009 0.00048 0.00038 -3.10691 D32 -3.08861 0.00001 -0.00011 0.00041 0.00029 -3.08832 D33 -1.07368 0.00000 -0.00004 0.00035 0.00031 -1.07337 D34 1.03883 0.00001 -0.00005 0.00056 0.00052 1.03935 D35 -1.07156 -0.00001 -0.00005 0.00019 0.00014 -1.07142 D36 -3.08646 0.00000 -0.00004 0.00022 0.00018 -3.08628 D37 1.08403 0.00000 -0.00010 0.00027 0.00017 1.08420 D38 0.95042 0.00000 -0.00009 0.00022 0.00013 0.95054 D39 -1.06448 0.00000 -0.00008 0.00025 0.00017 -1.06431 D40 3.10601 0.00000 -0.00014 0.00030 0.00016 3.10617 D41 3.08713 0.00000 -0.00001 0.00014 0.00013 3.08726 D42 1.07224 0.00000 0.00000 0.00017 0.00017 1.07240 D43 -1.04046 0.00000 -0.00005 0.00021 0.00016 -1.04030 D44 0.00002 0.00001 0.00005 0.00011 0.00016 0.00018 D45 -3.13590 0.00001 0.00005 0.00050 0.00056 -3.13534 D46 3.13563 0.00000 -0.00007 0.00005 -0.00003 3.13561 D47 -0.00028 0.00000 -0.00007 0.00044 0.00037 0.00009 D48 -0.99928 -0.00002 -0.00003 -0.00011 -0.00014 -0.99942 D49 1.00618 0.00000 0.00008 -0.00013 -0.00005 1.00613 D50 -3.13503 -0.00001 0.00007 -0.00017 -0.00010 -3.13513 D51 2.14787 -0.00001 0.00008 -0.00004 0.00004 2.14791 D52 -2.12986 0.00001 0.00020 -0.00007 0.00013 -2.12973 D53 0.01212 0.00000 0.00019 -0.00011 0.00008 0.01220 D54 0.99945 0.00001 0.00006 -0.00015 -0.00009 0.99935 D55 -1.00617 0.00000 0.00003 -0.00011 -0.00008 -1.00626 D56 3.13498 0.00000 0.00004 -0.00015 -0.00010 3.13488 D57 -2.14743 0.00001 0.00005 -0.00051 -0.00046 -2.14789 D58 2.13013 -0.00001 0.00002 -0.00047 -0.00045 2.12968 D59 -0.01190 0.00000 0.00004 -0.00051 -0.00047 -0.01237 D60 -1.06866 -0.00002 -0.00030 -0.00007 -0.00037 -1.06903 D61 1.05271 -0.00002 -0.00038 -0.00018 -0.00056 1.05214 D62 3.10258 0.00000 -0.00034 0.00005 -0.00029 3.10229 D63 0.96087 -0.00001 -0.00028 0.00003 -0.00025 0.96062 D64 3.08224 -0.00001 -0.00037 -0.00007 -0.00044 3.08179 D65 -1.15107 0.00001 -0.00033 0.00015 -0.00017 -1.15124 D66 3.11300 -0.00002 -0.00032 -0.00019 -0.00051 3.11249 D67 -1.04882 -0.00002 -0.00041 -0.00029 -0.00070 -1.04952 D68 1.00106 0.00000 -0.00036 -0.00007 -0.00043 1.00063 D69 0.00009 0.00000 0.00041 -0.00007 0.00034 0.00043 D70 2.11153 0.00001 0.00052 -0.00014 0.00038 2.11191 D71 -2.09746 0.00000 0.00055 -0.00026 0.00029 -2.09716 D72 -2.11137 -0.00001 0.00048 -0.00011 0.00037 -2.11100 D73 0.00007 0.00000 0.00059 -0.00018 0.00041 0.00048 D74 2.07427 -0.00001 0.00062 -0.00031 0.00032 2.07459 D75 2.09778 0.00000 0.00054 -0.00025 0.00029 2.09807 D76 -2.07396 0.00000 0.00064 -0.00032 0.00032 -2.07364 D77 0.00024 -0.00001 0.00068 -0.00044 0.00023 0.00047 D78 1.06883 0.00001 -0.00029 0.00003 -0.00026 1.06857 D79 -0.96094 0.00000 -0.00033 0.00005 -0.00028 -0.96122 D80 -3.11265 0.00000 -0.00031 0.00003 -0.00028 -3.11293 D81 -1.05233 0.00001 -0.00036 0.00010 -0.00026 -1.05259 D82 -3.08210 0.00000 -0.00040 0.00012 -0.00028 -3.08238 D83 1.04938 0.00000 -0.00038 0.00010 -0.00028 1.04910 D84 -3.10243 0.00000 -0.00043 0.00006 -0.00036 -3.10280 D85 1.15098 -0.00001 -0.00046 0.00008 -0.00038 1.15060 D86 -1.00073 -0.00001 -0.00044 0.00006 -0.00038 -1.00111 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001085 0.001800 YES RMS Displacement 0.000228 0.001200 YES Predicted change in Energy=-1.255218D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3979 -DE/DX = 0.0001 ! ! R2 R(1,5) 1.5112 -DE/DX = 0.0 ! ! R3 R(1,6) 1.2198 -DE/DX = 0.0001 ! ! R4 R(2,3) 1.3981 -DE/DX = 0.0 ! ! R5 R(3,4) 1.5112 -DE/DX = 0.0 ! ! R6 R(3,7) 1.2198 -DE/DX = 0.0 ! ! R7 R(4,5) 1.5485 -DE/DX = 0.0001 ! ! R8 R(4,8) 1.1213 -DE/DX = 0.0 ! ! R9 R(4,12) 1.5358 -DE/DX = 0.0 ! ! R10 R(5,9) 1.1213 -DE/DX = 0.0 ! ! R11 R(5,15) 1.5358 -DE/DX = 0.0 ! ! R12 R(6,19) 3.0745 -DE/DX = 0.0 ! ! R13 R(10,11) 1.344 -DE/DX = -0.0001 ! ! R14 R(10,15) 1.5027 -DE/DX = 0.0 ! ! R15 R(10,21) 1.0937 -DE/DX = 0.0 ! ! R16 R(11,12) 1.5026 -DE/DX = 0.0 ! ! R17 R(11,20) 1.0937 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5369 -DE/DX = 0.0 ! ! R19 R(12,16) 1.1181 -DE/DX = 0.0 ! ! R20 R(13,14) 1.5264 -DE/DX = -0.0001 ! ! R21 R(13,17) 1.1193 -DE/DX = 0.0 ! ! R22 R(13,23) 1.1193 -DE/DX = 0.0 ! ! R23 R(14,15) 1.5369 -DE/DX = 0.0 ! ! R24 R(14,18) 1.1193 -DE/DX = 0.0 ! ! R25 R(14,22) 1.1193 -DE/DX = 0.0 ! ! R26 R(15,19) 1.1181 -DE/DX = 0.0 ! ! A1 A(2,1,5) 111.0717 -DE/DX = 0.0 ! ! A2 A(2,1,6) 115.8005 -DE/DX = 0.0 ! ! A3 A(5,1,6) 133.1127 -DE/DX = 0.0 ! ! A4 A(1,2,3) 109.6217 -DE/DX = 0.0 ! ! A5 A(2,3,4) 111.0664 -DE/DX = 0.0 ! ! A6 A(2,3,7) 115.8005 -DE/DX = 0.0 ! ! A7 A(4,3,7) 133.1172 -DE/DX = 0.0 ! ! A8 A(3,4,5) 104.1051 -DE/DX = 0.0 ! ! A9 A(3,4,8) 108.7559 -DE/DX = 0.0 ! ! A10 A(3,4,12) 113.3783 -DE/DX = 0.0 ! ! A11 A(5,4,8) 111.3183 -DE/DX = 0.0 ! ! A12 A(5,4,12) 109.6153 -DE/DX = 0.0 ! ! A13 A(8,4,12) 109.5889 -DE/DX = 0.0 ! ! A14 A(1,5,4) 104.1055 -DE/DX = 0.0 ! ! A15 A(1,5,9) 108.769 -DE/DX = 0.0 ! ! A16 A(1,5,15) 113.3978 -DE/DX = 0.0 ! ! A17 A(4,5,9) 111.3191 -DE/DX = 0.0 ! ! A18 A(4,5,15) 109.6076 -DE/DX = 0.0 ! ! A19 A(9,5,15) 109.5645 -DE/DX = 0.0 ! ! A20 A(11,10,15) 114.2752 -DE/DX = 0.0 ! ! A21 A(11,10,21) 126.0454 -DE/DX = 0.0 ! ! A22 A(15,10,21) 119.6785 -DE/DX = 0.0 ! ! A23 A(10,11,12) 114.2705 -DE/DX = 0.0 ! ! A24 A(10,11,20) 126.0382 -DE/DX = 0.0 ! ! A25 A(12,11,20) 119.6905 -DE/DX = 0.0 ! ! A26 A(4,12,11) 108.6442 -DE/DX = 0.0 ! ! A27 A(4,12,13) 106.5764 -DE/DX = 0.0 ! ! A28 A(4,12,16) 110.3649 -DE/DX = 0.0 ! ! A29 A(11,12,13) 107.3979 -DE/DX = 0.0 ! ! A30 A(11,12,16) 112.2857 -DE/DX = 0.0 ! ! A31 A(13,12,16) 111.3464 -DE/DX = 0.0 ! ! A32 A(12,13,14) 110.0348 -DE/DX = 0.0 ! ! A33 A(12,13,17) 109.4837 -DE/DX = 0.0 ! ! A34 A(12,13,23) 108.9273 -DE/DX = 0.0 ! ! A35 A(14,13,17) 110.4322 -DE/DX = 0.0 ! ! A36 A(14,13,23) 110.2829 -DE/DX = 0.0 ! ! A37 A(17,13,23) 107.6307 -DE/DX = 0.0 ! ! A38 A(13,14,15) 110.0334 -DE/DX = 0.0 ! ! A39 A(13,14,18) 110.4203 -DE/DX = 0.0 ! ! A40 A(13,14,22) 110.2865 -DE/DX = 0.0 ! ! A41 A(15,14,18) 109.4897 -DE/DX = 0.0 ! ! A42 A(15,14,22) 108.9193 -DE/DX = 0.0 ! ! A43 A(18,14,22) 107.6427 -DE/DX = 0.0 ! ! A44 A(5,15,10) 108.6642 -DE/DX = 0.0 ! ! A45 A(5,15,14) 106.5614 -DE/DX = 0.0 ! ! A46 A(5,15,19) 110.3756 -DE/DX = 0.0 ! ! A47 A(10,15,14) 107.3941 -DE/DX = 0.0 ! ! A48 A(10,15,19) 112.2626 -DE/DX = 0.0 ! ! A49 A(14,15,19) 111.3579 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -1.7303 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) 179.4973 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) 0.9876 -DE/DX = 0.0 ! ! D4 D(2,1,5,9) -117.7835 -DE/DX = 0.0 ! ! D5 D(2,1,5,15) 120.0486 -DE/DX = 0.0 ! ! D6 D(6,1,5,4) 179.4735 -DE/DX = 0.0 ! ! D7 D(6,1,5,9) 60.7024 -DE/DX = 0.0 ! ! D8 D(6,1,5,15) -61.4655 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.7734 -DE/DX = 0.0 ! ! D10 D(1,2,3,7) -179.486 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -1.0941 -DE/DX = 0.0 ! ! D12 D(2,3,4,8) 117.6696 -DE/DX = 0.0 ! ! D13 D(2,3,4,12) -120.1538 -DE/DX = 0.0 ! ! D14 D(7,3,4,5) -179.5407 -DE/DX = 0.0 ! ! D15 D(7,3,4,8) -60.777 -DE/DX = 0.0 ! ! D16 D(7,3,4,12) 61.3996 -DE/DX = 0.0 ! ! D17 D(3,4,5,1) 0.0612 -DE/DX = 0.0 ! ! D18 D(3,4,5,9) 117.0744 -DE/DX = 0.0 ! ! D19 D(3,4,5,15) -121.5518 -DE/DX = 0.0 ! ! D20 D(8,4,5,1) -116.9358 -DE/DX = 0.0 ! ! D21 D(8,4,5,9) 0.0773 -DE/DX = 0.0 ! ! D22 D(8,4,5,15) 121.4511 -DE/DX = 0.0 ! ! D23 D(12,4,5,1) 121.655 -DE/DX = 0.0 ! ! D24 D(12,4,5,9) -121.3319 -DE/DX = 0.0 ! ! D25 D(12,4,5,15) 0.042 -DE/DX = 0.0 ! ! D26 D(3,4,12,11) 61.3235 -DE/DX = 0.0 ! ! D27 D(3,4,12,13) 176.7708 -DE/DX = 0.0 ! ! D28 D(3,4,12,16) -62.1914 -DE/DX = 0.0 ! ! D29 D(5,4,12,11) -54.52 -DE/DX = 0.0 ! ! D30 D(5,4,12,13) 60.9273 -DE/DX = 0.0 ! ! D31 D(5,4,12,16) -178.0349 -DE/DX = 0.0 ! ! D32 D(8,4,12,11) -176.9645 -DE/DX = 0.0 ! ! D33 D(8,4,12,13) -61.5172 -DE/DX = 0.0 ! ! D34 D(8,4,12,16) 59.5206 -DE/DX = 0.0 ! ! D35 D(1,5,15,10) -61.3959 -DE/DX = 0.0 ! ! D36 D(1,5,15,14) -176.8409 -DE/DX = 0.0 ! ! D37 D(1,5,15,19) 62.1105 -DE/DX = 0.0 ! ! D38 D(4,5,15,10) 54.4549 -DE/DX = 0.0 ! ! D39 D(4,5,15,14) -60.9901 -DE/DX = 0.0 ! ! D40 D(4,5,15,19) 177.9613 -DE/DX = 0.0 ! ! D41 D(9,5,15,10) 176.8795 -DE/DX = 0.0 ! ! D42 D(9,5,15,14) 61.4346 -DE/DX = 0.0 ! ! D43 D(9,5,15,19) -59.614 -DE/DX = 0.0 ! ! D44 D(15,10,11,12) 0.0009 -DE/DX = 0.0 ! ! D45 D(15,10,11,20) -179.6737 -DE/DX = 0.0 ! ! D46 D(21,10,11,12) 179.6586 -DE/DX = 0.0 ! ! D47 D(21,10,11,20) -0.016 -DE/DX = 0.0 ! ! D48 D(11,10,15,5) -57.2545 -DE/DX = 0.0 ! ! D49 D(11,10,15,14) 57.6496 -DE/DX = 0.0 ! ! D50 D(11,10,15,19) -179.6241 -DE/DX = 0.0 ! ! D51 D(21,10,15,5) 123.0641 -DE/DX = 0.0 ! ! D52 D(21,10,15,14) -122.0319 -DE/DX = 0.0 ! ! D53 D(21,10,15,19) 0.6944 -DE/DX = 0.0 ! ! D54 D(10,11,12,4) 57.264 -DE/DX = 0.0 ! ! D55 D(10,11,12,13) -57.6495 -DE/DX = 0.0 ! ! D56 D(10,11,12,16) 179.6213 -DE/DX = 0.0 ! ! D57 D(20,11,12,4) -123.0389 -DE/DX = 0.0 ! ! D58 D(20,11,12,13) 122.0476 -DE/DX = 0.0 ! ! D59 D(20,11,12,16) -0.6816 -DE/DX = 0.0 ! ! D60 D(4,12,13,14) -61.2295 -DE/DX = 0.0 ! ! D61 D(4,12,13,17) 60.3157 -DE/DX = 0.0 ! ! D62 D(4,12,13,23) 177.765 -DE/DX = 0.0 ! ! D63 D(11,12,13,14) 55.0541 -DE/DX = 0.0 ! ! D64 D(11,12,13,17) 176.5993 -DE/DX = 0.0 ! ! D65 D(11,12,13,23) -65.9514 -DE/DX = 0.0 ! ! D66 D(16,12,13,14) 178.3618 -DE/DX = 0.0 ! ! D67 D(16,12,13,17) -60.093 -DE/DX = 0.0 ! ! D68 D(16,12,13,23) 57.3564 -DE/DX = 0.0 ! ! D69 D(12,13,14,15) 0.0051 -DE/DX = 0.0 ! ! D70 D(12,13,14,18) 120.9818 -DE/DX = 0.0 ! ! D71 D(12,13,14,22) -120.1753 -DE/DX = 0.0 ! ! D72 D(17,13,14,15) -120.9728 -DE/DX = 0.0 ! ! D73 D(17,13,14,18) 0.004 -DE/DX = 0.0 ! ! D74 D(17,13,14,22) 118.8468 -DE/DX = 0.0 ! ! D75 D(23,13,14,15) 120.194 -DE/DX = 0.0 ! ! D76 D(23,13,14,18) -118.8292 -DE/DX = 0.0 ! ! D77 D(23,13,14,22) 0.0136 -DE/DX = 0.0 ! ! D78 D(13,14,15,5) 61.2396 -DE/DX = 0.0 ! ! D79 D(13,14,15,10) -55.0578 -DE/DX = 0.0 ! ! D80 D(13,14,15,19) -178.3415 -DE/DX = 0.0 ! ! D81 D(18,14,15,5) -60.2938 -DE/DX = 0.0 ! ! D82 D(18,14,15,10) -176.5913 -DE/DX = 0.0 ! ! D83 D(18,14,15,19) 60.125 -DE/DX = 0.0 ! ! D84 D(22,14,15,5) -177.7564 -DE/DX = 0.0 ! ! D85 D(22,14,15,10) 65.9462 -DE/DX = 0.0 ! ! D86 D(22,14,15,19) -57.3376 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.441173 -1.383642 1.477236 2 8 0 -2.021544 -0.256785 2.066803 3 6 0 -1.385700 0.897433 1.599833 4 6 0 -0.317457 0.556974 0.586589 5 6 0 -0.354343 -0.988872 0.504301 6 8 0 -1.907208 -2.459034 1.815103 7 8 0 -1.799859 1.951733 2.052376 8 1 0 -0.590176 1.024111 -0.395624 9 1 0 -0.645128 -1.335684 -0.521624 10 6 0 1.428598 -1.019215 2.211355 11 6 0 1.460754 0.322514 2.282241 12 6 0 1.087023 1.017718 1.003583 13 6 0 2.051819 0.524797 -0.086442 14 6 0 2.015372 -0.999078 -0.166903 15 6 0 1.025331 -1.557380 0.867538 16 1 0 1.118183 2.131119 1.101526 17 1 0 1.765026 0.974989 -1.070225 18 1 0 1.709973 -1.328818 -1.191953 19 1 0 1.003222 -2.675109 0.848112 20 1 0 1.731779 0.914091 3.161267 21 1 0 1.669043 -1.712439 3.022344 22 1 0 3.031013 -1.422872 0.037238 23 1 0 3.086097 0.875801 0.158377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.397936 0.000000 3 C 2.285040 1.398063 0.000000 4 C 2.412878 2.399407 1.511198 0.000000 5 C 1.511174 2.399359 2.412890 1.548475 0.000000 6 O 1.219759 2.219532 3.403554 3.623929 2.508180 7 O 3.403552 2.219663 1.219783 2.508267 3.623978 8 H 3.166871 3.122988 2.151919 1.121309 2.217563 9 H 2.152076 3.123860 3.167940 2.217580 1.121319 10 C 2.984515 3.536337 3.459447 2.858836 2.468570 11 C 3.461240 3.536722 2.983037 2.468246 2.859263 12 C 3.518899 3.523916 2.546437 1.535816 2.520560 13 C 4.276473 4.673288 3.846936 2.463225 2.903410 14 C 3.846919 4.673022 4.276143 2.903642 2.462959 15 C 2.546677 3.523242 3.517874 2.520418 1.535788 16 H 4.364059 4.061002 2.835440 2.191838 3.501337 17 H 4.725718 5.069154 4.130653 2.693789 3.290533 18 H 4.130049 5.068823 4.725829 3.290881 2.693370 19 H 2.835270 4.059891 4.362923 3.501279 2.191936 20 H 4.264172 4.081206 3.486693 3.309965 3.877196 21 H 3.488397 4.080738 4.262209 3.876767 3.310315 22 H 4.698466 5.568413 5.228085 3.928591 3.444871 23 H 5.228828 5.568917 4.698428 3.445169 3.928523 6 7 8 9 10 6 O 0.000000 7 O 4.418448 0.000000 8 H 4.330610 2.883838 0.000000 9 H 2.883584 4.331974 2.363796 0.000000 10 C 3.654819 4.390301 3.879042 3.445239 0.000000 11 C 4.392994 3.652230 3.445215 3.878920 1.343985 12 C 4.659591 3.210364 2.184220 3.296226 2.392589 13 C 5.309710 4.630995 2.706482 3.305192 2.837648 14 C 4.631032 5.309282 3.306733 2.705067 2.449657 15 C 3.211020 4.658263 3.296898 2.183885 1.502695 16 H 5.543617 3.074291 2.526938 4.214571 3.354502 17 H 5.796804 4.838705 2.450402 3.383639 3.854711 18 H 4.837745 5.797121 3.385425 2.448650 3.428926 19 H 3.074470 5.542128 4.215451 2.527310 2.186633 20 H 5.141241 3.844322 4.249124 4.926953 2.175298 21 H 3.847650 5.138120 4.926995 4.249358 1.093653 22 H 5.349810 6.227846 4.391822 3.719400 2.730835 23 H 6.228881 5.349526 3.720738 4.390342 3.248554 11 12 13 14 15 11 C 0.000000 12 C 1.502647 0.000000 13 C 2.449681 1.536866 0.000000 14 C 2.837695 2.509848 1.526432 0.000000 15 C 2.392693 2.579428 2.509824 1.536864 0.000000 16 H 2.186892 1.118135 2.205270 3.494566 3.697080 17 H 3.428897 2.182245 1.119264 2.185316 3.273372 18 H 3.854742 3.273329 2.185155 1.119252 2.182311 19 H 3.354371 3.697049 3.494617 2.205399 1.118116 20 H 1.093666 2.254340 3.286577 3.849332 3.445059 21 H 2.175355 3.444982 3.849193 3.286354 2.254240 22 H 3.248404 3.266405 2.183468 1.119287 2.174914 23 H 2.731056 2.175043 1.119316 2.183444 3.266502 16 17 18 19 20 16 H 0.000000 17 H 2.543923 0.000000 18 H 4.193021 2.307678 0.000000 19 H 4.814278 4.193278 2.544379 0.000000 20 H 2.469857 4.232061 4.897106 4.331725 0.000000 21 H 4.331966 4.896999 4.231919 2.469279 2.630950 22 H 4.174025 2.928982 1.806904 2.517449 4.112051 23 H 2.517546 1.806800 2.928728 4.174094 3.294388 21 22 23 21 H 0.000000 22 H 3.293883 0.000000 23 H 4.112096 2.302522 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.454324 -1.142268 -0.182618 2 8 0 -2.205102 0.000586 0.107971 3 6 0 -1.453101 1.142772 -0.182693 4 6 0 -0.102703 0.773733 -0.751864 5 6 0 -0.103137 -0.774741 -0.750828 6 8 0 -2.003068 -2.208680 0.039773 7 8 0 -2.000698 2.209768 0.039858 8 1 0 -0.027265 1.180666 -1.794000 9 1 0 -0.026521 -1.183129 -1.792320 10 6 0 0.993610 -0.670674 1.458279 11 6 0 0.994300 0.673310 1.456923 12 6 0 1.074564 1.289544 0.088799 13 6 0 2.354389 0.761711 -0.578582 14 6 0 2.353658 -0.764720 -0.576972 15 6 0 1.073260 -1.289882 0.091411 16 1 0 1.066051 2.407030 0.125922 17 1 0 2.417193 1.151310 -1.625970 18 1 0 2.416163 -1.156366 -1.623601 19 1 0 1.063617 -2.407244 0.131332 20 1 0 0.948032 1.317656 2.339410 21 1 0 0.946933 -1.313292 2.341986 22 1 0 3.241177 -1.152627 -0.016043 23 1 0 3.242457 1.149893 -0.018654 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3074515 0.8808505 0.6588614 ********************************************************************** 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 -- -1.59081 -1.48410 -1.45153 -1.37194 -1.21485 Alpha occ. eigenvalues -- -1.21127 -1.18012 -0.97680 -0.89918 -0.86082 Alpha occ. eigenvalues -- -0.84863 -0.79907 -0.69273 -0.68467 -0.66532 Alpha occ. eigenvalues -- -0.64924 -0.62799 -0.60255 -0.58587 -0.56477 Alpha occ. eigenvalues -- -0.55563 -0.54857 -0.53322 -0.51258 -0.51240 Alpha occ. eigenvalues -- -0.51030 -0.48049 -0.46136 -0.45791 -0.44362 Alpha occ. eigenvalues -- -0.42682 -0.42466 -0.42097 -0.38707 Alpha virt. eigenvalues -- 0.01078 0.01955 0.03643 0.05674 0.07829 Alpha virt. eigenvalues -- 0.09021 0.09331 0.09995 0.11506 0.11968 Alpha virt. eigenvalues -- 0.12369 0.12456 0.12554 0.12975 0.13514 Alpha virt. eigenvalues -- 0.13808 0.14448 0.14623 0.15557 0.15687 Alpha virt. eigenvalues -- 0.16056 0.16385 0.16518 0.18179 0.18995 Alpha virt. eigenvalues -- 0.19507 0.22194 0.22605 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.692935 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.245460 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.692945 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137586 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137615 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.254984 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.254951 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859783 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.859783 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.167233 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.167218 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.067331 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.155995 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.155981 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.067360 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.876658 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.913113 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.913106 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.876656 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.849062 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.849077 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.902582 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.902586 Mulliken atomic charges: 1 1 C 0.307065 2 O -0.245460 3 C 0.307055 4 C -0.137586 5 C -0.137615 6 O -0.254984 7 O -0.254951 8 H 0.140217 9 H 0.140217 10 C -0.167233 11 C -0.167218 12 C -0.067331 13 C -0.155995 14 C -0.155981 15 C -0.067360 16 H 0.123342 17 H 0.086887 18 H 0.086894 19 H 0.123344 20 H 0.150938 21 H 0.150923 22 H 0.097418 23 H 0.097414 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.307065 2 O -0.245460 3 C 0.307055 4 C 0.002631 5 C 0.002602 6 O -0.254984 7 O -0.254951 10 C -0.016310 11 C -0.016280 12 C 0.056012 13 C 0.028306 14 C 0.028331 15 C 0.055983 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2977 Y= -0.0019 Z= -1.7628 Tot= 5.5833 N-N= 4.731021757077D+02 E-N=-8.478885633346D+02 KE=-4.736034416539D+01 1|1|UNPC-CHWS-272|FOpt|RAM1|ZDO|C10H10O3|MW1409|10-Nov-2011|0||# opt f req ram1 scrf=check geom=connectivity||endo prod opt||0,1|C,-1.4411733 577,-1.3836415916,1.4772361044|O,-2.0215444337,-0.256785197,2.06680267 13|C,-1.385699649,0.8974332109,1.5998332359|C,-0.3174566836,0.55697432 ,0.5865890432|C,-0.3543430482,-0.9888724783,0.5043005184|O,-1.90720835 04,-2.4590336447,1.8151033051|O,-1.7998590694,1.951732952,2.0523764427 |H,-0.5901755685,1.0241112317,-0.3956235628|H,-0.6451276018,-1.3356843 176,-0.5216242153|C,1.4285983963,-1.0192147096,2.2113554303|C,1.460753 6057,0.3225141476,2.2822410855|C,1.0870228852,1.0177182251,1.003583191 9|C,2.0518194601,0.5247966139,-0.0864417941|C,2.0153717335,-0.99907787 7,-0.1669028646|C,1.0253312211,-1.5573803946,0.8675380422|H,1.11818338 07,2.1311192867,1.1015258176|H,1.7650255602,0.9749891201,-1.0702246504 |H,1.709973423,-1.3288180944,-1.1919531489|H,1.0032222668,-2.675109338 5,0.8481121479|H,1.7317794498,0.914091275,3.1612671792|H,1.6690433181, -1.7124387983,3.0223440042|H,3.031013013,-1.4228722186,0.0372381116|H, 3.086096559,0.8758008472,0.1583766051||Version=IA32W-G09RevB.01|State= 1-A|HF=-0.1601707|RMSD=4.925e-009|RMSF=3.544e-005|Dipole=1.725002,0.03 15136,-1.3596092|PG=C01 [X(C10H10O3)]||@ THE LENGTH OF A MEETING IS PROPORTIONAL TO THE SQUARE OF THE PARTICIPANTS. Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 10 13:17:04 2011. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------- endo prod opt ------------- Redundant internal coordinates taken from checkpoint file: \\icfs16.cc.ic.ac.uk\mw1409\Computational Lab\Module3\Diels Alder\2diels_alder_product_endo_opt4.chk Charge = 0 Multiplicity = 1 C,0,-1.4411733577,-1.3836415916,1.4772361044 O,0,-2.0215444337,-0.256785197,2.0668026713 C,0,-1.385699649,0.8974332109,1.5998332359 C,0,-0.3174566836,0.55697432,0.5865890432 C,0,-0.3543430482,-0.9888724783,0.5043005184 O,0,-1.9072083504,-2.4590336447,1.8151033051 O,0,-1.7998590694,1.951732952,2.0523764427 H,0,-0.5901755685,1.0241112317,-0.3956235628 H,0,-0.6451276018,-1.3356843176,-0.5216242153 C,0,1.4285983963,-1.0192147096,2.2113554303 C,0,1.4607536057,0.3225141476,2.2822410855 C,0,1.0870228852,1.0177182251,1.0035831919 C,0,2.0518194601,0.5247966139,-0.0864417941 C,0,2.0153717335,-0.999077877,-0.1669028646 C,0,1.0253312211,-1.5573803946,0.8675380422 H,0,1.1181833807,2.1311192867,1.1015258176 H,0,1.7650255602,0.9749891201,-1.0702246504 H,0,1.709973423,-1.3288180944,-1.1919531489 H,0,1.0032222668,-2.6751093385,0.8481121479 H,0,1.7317794498,0.914091275,3.1612671792 H,0,1.6690433181,-1.7124387983,3.0223440042 H,0,3.031013013,-1.4228722186,0.0372381116 H,0,3.086096559,0.8758008472,0.1583766051 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3979 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.5112 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.2198 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3981 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.5112 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.2198 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.5485 calculate D2E/DX2 analytically ! ! R8 R(4,8) 1.1213 calculate D2E/DX2 analytically ! ! R9 R(4,12) 1.5358 calculate D2E/DX2 analytically ! ! R10 R(5,9) 1.1213 calculate D2E/DX2 analytically ! ! R11 R(5,15) 1.5358 calculate D2E/DX2 analytically ! ! R12 R(6,19) 3.0745 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.344 calculate D2E/DX2 analytically ! ! R14 R(10,15) 1.5027 calculate D2E/DX2 analytically ! ! R15 R(10,21) 1.0937 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.5026 calculate D2E/DX2 analytically ! ! R17 R(11,20) 1.0937 calculate D2E/DX2 analytically ! ! R18 R(12,13) 1.5369 calculate D2E/DX2 analytically ! ! R19 R(12,16) 1.1181 calculate D2E/DX2 analytically ! ! R20 R(13,14) 1.5264 calculate D2E/DX2 analytically ! ! R21 R(13,17) 1.1193 calculate D2E/DX2 analytically ! ! R22 R(13,23) 1.1193 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.5369 calculate D2E/DX2 analytically ! ! R24 R(14,18) 1.1193 calculate D2E/DX2 analytically ! ! R25 R(14,22) 1.1193 calculate D2E/DX2 analytically ! ! R26 R(15,19) 1.1181 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 111.0717 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 115.8005 calculate D2E/DX2 analytically ! ! A3 A(5,1,6) 133.1127 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 109.6217 calculate D2E/DX2 analytically ! ! A5 A(2,3,4) 111.0664 calculate D2E/DX2 analytically ! ! A6 A(2,3,7) 115.8005 calculate D2E/DX2 analytically ! ! A7 A(4,3,7) 133.1172 calculate D2E/DX2 analytically ! ! A8 A(3,4,5) 104.1051 calculate D2E/DX2 analytically ! ! A9 A(3,4,8) 108.7559 calculate D2E/DX2 analytically ! ! A10 A(3,4,12) 113.3783 calculate D2E/DX2 analytically ! ! A11 A(5,4,8) 111.3183 calculate D2E/DX2 analytically ! ! A12 A(5,4,12) 109.6153 calculate D2E/DX2 analytically ! ! A13 A(8,4,12) 109.5889 calculate D2E/DX2 analytically ! ! A14 A(1,5,4) 104.1055 calculate D2E/DX2 analytically ! ! A15 A(1,5,9) 108.769 calculate D2E/DX2 analytically ! ! A16 A(1,5,15) 113.3978 calculate D2E/DX2 analytically ! ! A17 A(4,5,9) 111.3191 calculate D2E/DX2 analytically ! ! A18 A(4,5,15) 109.6076 calculate D2E/DX2 analytically ! ! A19 A(9,5,15) 109.5645 calculate D2E/DX2 analytically ! ! A20 A(11,10,15) 114.2752 calculate D2E/DX2 analytically ! ! A21 A(11,10,21) 126.0454 calculate D2E/DX2 analytically ! ! A22 A(15,10,21) 119.6785 calculate D2E/DX2 analytically ! ! A23 A(10,11,12) 114.2705 calculate D2E/DX2 analytically ! ! A24 A(10,11,20) 126.0382 calculate D2E/DX2 analytically ! ! A25 A(12,11,20) 119.6905 calculate D2E/DX2 analytically ! ! A26 A(4,12,11) 108.6442 calculate D2E/DX2 analytically ! ! A27 A(4,12,13) 106.5764 calculate D2E/DX2 analytically ! ! A28 A(4,12,16) 110.3649 calculate D2E/DX2 analytically ! ! A29 A(11,12,13) 107.3979 calculate D2E/DX2 analytically ! ! A30 A(11,12,16) 112.2857 calculate D2E/DX2 analytically ! ! A31 A(13,12,16) 111.3464 calculate D2E/DX2 analytically ! ! A32 A(12,13,14) 110.0348 calculate D2E/DX2 analytically ! ! A33 A(12,13,17) 109.4837 calculate D2E/DX2 analytically ! ! A34 A(12,13,23) 108.9273 calculate D2E/DX2 analytically ! ! A35 A(14,13,17) 110.4322 calculate D2E/DX2 analytically ! ! A36 A(14,13,23) 110.2829 calculate D2E/DX2 analytically ! ! A37 A(17,13,23) 107.6307 calculate D2E/DX2 analytically ! ! A38 A(13,14,15) 110.0334 calculate D2E/DX2 analytically ! ! A39 A(13,14,18) 110.4203 calculate D2E/DX2 analytically ! ! A40 A(13,14,22) 110.2865 calculate D2E/DX2 analytically ! ! A41 A(15,14,18) 109.4897 calculate D2E/DX2 analytically ! ! A42 A(15,14,22) 108.9193 calculate D2E/DX2 analytically ! ! A43 A(18,14,22) 107.6427 calculate D2E/DX2 analytically ! ! A44 A(5,15,10) 108.6642 calculate D2E/DX2 analytically ! ! A45 A(5,15,14) 106.5614 calculate D2E/DX2 analytically ! ! A46 A(5,15,19) 110.3756 calculate D2E/DX2 analytically ! ! A47 A(10,15,14) 107.3941 calculate D2E/DX2 analytically ! ! A48 A(10,15,19) 112.2626 calculate D2E/DX2 analytically ! ! A49 A(14,15,19) 111.3579 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -1.7303 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,3) 179.4973 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,4) 0.9876 calculate D2E/DX2 analytically ! ! D4 D(2,1,5,9) -117.7835 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,15) 120.0486 calculate D2E/DX2 analytically ! ! D6 D(6,1,5,4) 179.4735 calculate D2E/DX2 analytically ! ! D7 D(6,1,5,9) 60.7024 calculate D2E/DX2 analytically ! ! D8 D(6,1,5,15) -61.4655 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 1.7734 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,7) -179.486 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) -1.0941 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,8) 117.6696 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,12) -120.1538 calculate D2E/DX2 analytically ! ! D14 D(7,3,4,5) -179.5407 calculate D2E/DX2 analytically ! ! D15 D(7,3,4,8) -60.777 calculate D2E/DX2 analytically ! ! D16 D(7,3,4,12) 61.3996 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,1) 0.0612 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,9) 117.0744 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,15) -121.5518 calculate D2E/DX2 analytically ! ! D20 D(8,4,5,1) -116.9358 calculate D2E/DX2 analytically ! ! D21 D(8,4,5,9) 0.0773 calculate D2E/DX2 analytically ! ! D22 D(8,4,5,15) 121.4511 calculate D2E/DX2 analytically ! ! D23 D(12,4,5,1) 121.655 calculate D2E/DX2 analytically ! ! D24 D(12,4,5,9) -121.3319 calculate D2E/DX2 analytically ! ! D25 D(12,4,5,15) 0.042 calculate D2E/DX2 analytically ! ! D26 D(3,4,12,11) 61.3235 calculate D2E/DX2 analytically ! ! D27 D(3,4,12,13) 176.7708 calculate D2E/DX2 analytically ! ! D28 D(3,4,12,16) -62.1914 calculate D2E/DX2 analytically ! ! D29 D(5,4,12,11) -54.52 calculate D2E/DX2 analytically ! ! D30 D(5,4,12,13) 60.9273 calculate D2E/DX2 analytically ! ! D31 D(5,4,12,16) -178.0349 calculate D2E/DX2 analytically ! ! D32 D(8,4,12,11) -176.9645 calculate D2E/DX2 analytically ! ! D33 D(8,4,12,13) -61.5172 calculate D2E/DX2 analytically ! ! D34 D(8,4,12,16) 59.5206 calculate D2E/DX2 analytically ! ! D35 D(1,5,15,10) -61.3959 calculate D2E/DX2 analytically ! ! D36 D(1,5,15,14) -176.8409 calculate D2E/DX2 analytically ! ! D37 D(1,5,15,19) 62.1105 calculate D2E/DX2 analytically ! ! D38 D(4,5,15,10) 54.4549 calculate D2E/DX2 analytically ! ! D39 D(4,5,15,14) -60.9901 calculate D2E/DX2 analytically ! ! D40 D(4,5,15,19) 177.9613 calculate D2E/DX2 analytically ! ! D41 D(9,5,15,10) 176.8795 calculate D2E/DX2 analytically ! ! D42 D(9,5,15,14) 61.4346 calculate D2E/DX2 analytically ! ! D43 D(9,5,15,19) -59.614 calculate D2E/DX2 analytically ! ! D44 D(15,10,11,12) 0.0009 calculate D2E/DX2 analytically ! ! D45 D(15,10,11,20) -179.6737 calculate D2E/DX2 analytically ! ! D46 D(21,10,11,12) 179.6586 calculate D2E/DX2 analytically ! ! D47 D(21,10,11,20) -0.016 calculate D2E/DX2 analytically ! ! D48 D(11,10,15,5) -57.2545 calculate D2E/DX2 analytically ! ! D49 D(11,10,15,14) 57.6496 calculate D2E/DX2 analytically ! ! D50 D(11,10,15,19) -179.6241 calculate D2E/DX2 analytically ! ! D51 D(21,10,15,5) 123.0641 calculate D2E/DX2 analytically ! ! D52 D(21,10,15,14) -122.0319 calculate D2E/DX2 analytically ! ! D53 D(21,10,15,19) 0.6944 calculate D2E/DX2 analytically ! ! D54 D(10,11,12,4) 57.264 calculate D2E/DX2 analytically ! ! D55 D(10,11,12,13) -57.6495 calculate D2E/DX2 analytically ! ! D56 D(10,11,12,16) 179.6213 calculate D2E/DX2 analytically ! ! D57 D(20,11,12,4) -123.0389 calculate D2E/DX2 analytically ! ! D58 D(20,11,12,13) 122.0476 calculate D2E/DX2 analytically ! ! D59 D(20,11,12,16) -0.6816 calculate D2E/DX2 analytically ! ! D60 D(4,12,13,14) -61.2295 calculate D2E/DX2 analytically ! ! D61 D(4,12,13,17) 60.3157 calculate D2E/DX2 analytically ! ! D62 D(4,12,13,23) 177.765 calculate D2E/DX2 analytically ! ! D63 D(11,12,13,14) 55.0541 calculate D2E/DX2 analytically ! ! D64 D(11,12,13,17) 176.5993 calculate D2E/DX2 analytically ! ! D65 D(11,12,13,23) -65.9514 calculate D2E/DX2 analytically ! ! D66 D(16,12,13,14) 178.3618 calculate D2E/DX2 analytically ! ! D67 D(16,12,13,17) -60.093 calculate D2E/DX2 analytically ! ! D68 D(16,12,13,23) 57.3564 calculate D2E/DX2 analytically ! ! D69 D(12,13,14,15) 0.0051 calculate D2E/DX2 analytically ! ! D70 D(12,13,14,18) 120.9818 calculate D2E/DX2 analytically ! ! D71 D(12,13,14,22) -120.1753 calculate D2E/DX2 analytically ! ! D72 D(17,13,14,15) -120.9728 calculate D2E/DX2 analytically ! ! D73 D(17,13,14,18) 0.004 calculate D2E/DX2 analytically ! ! D74 D(17,13,14,22) 118.8468 calculate D2E/DX2 analytically ! ! D75 D(23,13,14,15) 120.194 calculate D2E/DX2 analytically ! ! D76 D(23,13,14,18) -118.8292 calculate D2E/DX2 analytically ! ! D77 D(23,13,14,22) 0.0136 calculate D2E/DX2 analytically ! ! D78 D(13,14,15,5) 61.2396 calculate D2E/DX2 analytically ! ! D79 D(13,14,15,10) -55.0578 calculate D2E/DX2 analytically ! ! D80 D(13,14,15,19) -178.3415 calculate D2E/DX2 analytically ! ! D81 D(18,14,15,5) -60.2938 calculate D2E/DX2 analytically ! ! D82 D(18,14,15,10) -176.5913 calculate D2E/DX2 analytically ! ! D83 D(18,14,15,19) 60.125 calculate D2E/DX2 analytically ! ! D84 D(22,14,15,5) -177.7564 calculate D2E/DX2 analytically ! ! D85 D(22,14,15,10) 65.9462 calculate D2E/DX2 analytically ! ! D86 D(22,14,15,19) -57.3376 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.441173 -1.383642 1.477236 2 8 0 -2.021544 -0.256785 2.066803 3 6 0 -1.385700 0.897433 1.599833 4 6 0 -0.317457 0.556974 0.586589 5 6 0 -0.354343 -0.988872 0.504301 6 8 0 -1.907208 -2.459034 1.815103 7 8 0 -1.799859 1.951733 2.052376 8 1 0 -0.590176 1.024111 -0.395624 9 1 0 -0.645128 -1.335684 -0.521624 10 6 0 1.428598 -1.019215 2.211355 11 6 0 1.460754 0.322514 2.282241 12 6 0 1.087023 1.017718 1.003583 13 6 0 2.051819 0.524797 -0.086442 14 6 0 2.015372 -0.999078 -0.166903 15 6 0 1.025331 -1.557380 0.867538 16 1 0 1.118183 2.131119 1.101526 17 1 0 1.765026 0.974989 -1.070225 18 1 0 1.709973 -1.328818 -1.191953 19 1 0 1.003222 -2.675109 0.848112 20 1 0 1.731779 0.914091 3.161267 21 1 0 1.669043 -1.712439 3.022344 22 1 0 3.031013 -1.422872 0.037238 23 1 0 3.086097 0.875801 0.158377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.397936 0.000000 3 C 2.285040 1.398063 0.000000 4 C 2.412878 2.399407 1.511198 0.000000 5 C 1.511174 2.399359 2.412890 1.548475 0.000000 6 O 1.219759 2.219532 3.403554 3.623929 2.508180 7 O 3.403552 2.219663 1.219783 2.508267 3.623978 8 H 3.166871 3.122988 2.151919 1.121309 2.217563 9 H 2.152076 3.123860 3.167940 2.217580 1.121319 10 C 2.984515 3.536337 3.459447 2.858836 2.468570 11 C 3.461240 3.536722 2.983037 2.468246 2.859263 12 C 3.518899 3.523916 2.546437 1.535816 2.520560 13 C 4.276473 4.673288 3.846936 2.463225 2.903410 14 C 3.846919 4.673022 4.276143 2.903642 2.462959 15 C 2.546677 3.523242 3.517874 2.520418 1.535788 16 H 4.364059 4.061002 2.835440 2.191838 3.501337 17 H 4.725718 5.069154 4.130653 2.693789 3.290533 18 H 4.130049 5.068823 4.725829 3.290881 2.693370 19 H 2.835270 4.059891 4.362923 3.501279 2.191936 20 H 4.264172 4.081206 3.486693 3.309965 3.877196 21 H 3.488397 4.080738 4.262209 3.876767 3.310315 22 H 4.698466 5.568413 5.228085 3.928591 3.444871 23 H 5.228828 5.568917 4.698428 3.445169 3.928523 6 7 8 9 10 6 O 0.000000 7 O 4.418448 0.000000 8 H 4.330610 2.883838 0.000000 9 H 2.883584 4.331974 2.363796 0.000000 10 C 3.654819 4.390301 3.879042 3.445239 0.000000 11 C 4.392994 3.652230 3.445215 3.878920 1.343985 12 C 4.659591 3.210364 2.184220 3.296226 2.392589 13 C 5.309710 4.630995 2.706482 3.305192 2.837648 14 C 4.631032 5.309282 3.306733 2.705067 2.449657 15 C 3.211020 4.658263 3.296898 2.183885 1.502695 16 H 5.543617 3.074291 2.526938 4.214571 3.354502 17 H 5.796804 4.838705 2.450402 3.383639 3.854711 18 H 4.837745 5.797121 3.385425 2.448650 3.428926 19 H 3.074470 5.542128 4.215451 2.527310 2.186633 20 H 5.141241 3.844322 4.249124 4.926953 2.175298 21 H 3.847650 5.138120 4.926995 4.249358 1.093653 22 H 5.349810 6.227846 4.391822 3.719400 2.730835 23 H 6.228881 5.349526 3.720738 4.390342 3.248554 11 12 13 14 15 11 C 0.000000 12 C 1.502647 0.000000 13 C 2.449681 1.536866 0.000000 14 C 2.837695 2.509848 1.526432 0.000000 15 C 2.392693 2.579428 2.509824 1.536864 0.000000 16 H 2.186892 1.118135 2.205270 3.494566 3.697080 17 H 3.428897 2.182245 1.119264 2.185316 3.273372 18 H 3.854742 3.273329 2.185155 1.119252 2.182311 19 H 3.354371 3.697049 3.494617 2.205399 1.118116 20 H 1.093666 2.254340 3.286577 3.849332 3.445059 21 H 2.175355 3.444982 3.849193 3.286354 2.254240 22 H 3.248404 3.266405 2.183468 1.119287 2.174914 23 H 2.731056 2.175043 1.119316 2.183444 3.266502 16 17 18 19 20 16 H 0.000000 17 H 2.543923 0.000000 18 H 4.193021 2.307678 0.000000 19 H 4.814278 4.193278 2.544379 0.000000 20 H 2.469857 4.232061 4.897106 4.331725 0.000000 21 H 4.331966 4.896999 4.231919 2.469279 2.630950 22 H 4.174025 2.928982 1.806904 2.517449 4.112051 23 H 2.517546 1.806800 2.928728 4.174094 3.294388 21 22 23 21 H 0.000000 22 H 3.293883 0.000000 23 H 4.112096 2.302522 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.454324 -1.142268 -0.182618 2 8 0 -2.205102 0.000586 0.107971 3 6 0 -1.453101 1.142772 -0.182693 4 6 0 -0.102703 0.773733 -0.751864 5 6 0 -0.103137 -0.774741 -0.750828 6 8 0 -2.003068 -2.208680 0.039773 7 8 0 -2.000698 2.209768 0.039858 8 1 0 -0.027265 1.180666 -1.794000 9 1 0 -0.026521 -1.183129 -1.792320 10 6 0 0.993610 -0.670674 1.458279 11 6 0 0.994300 0.673310 1.456923 12 6 0 1.074564 1.289544 0.088799 13 6 0 2.354389 0.761711 -0.578582 14 6 0 2.353658 -0.764720 -0.576972 15 6 0 1.073260 -1.289882 0.091411 16 1 0 1.066051 2.407030 0.125922 17 1 0 2.417193 1.151310 -1.625970 18 1 0 2.416163 -1.156366 -1.623601 19 1 0 1.063617 -2.407244 0.131332 20 1 0 0.948032 1.317656 2.339410 21 1 0 0.946933 -1.313292 2.341986 22 1 0 3.241177 -1.152627 -0.016043 23 1 0 3.242457 1.149893 -0.018654 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3074515 0.8808505 0.6588614 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.1021757077 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the checkpoint file: \\icfs16.cc.ic.ac.uk\mw1409\Computational Lab\Module3\Diels Alder\2diels_alder_product_endo_opt4.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.160170683236 A.U. after 2 cycles Convg = 0.6960D-09 -V/T = 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=3.06D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.03D-02 Max=1.70D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.08D-03 Max=2.68D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.06D-04 Max=4.20D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.28D-04 Max=1.91D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.76D-05 Max=3.45D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.37D-06 Max=5.22D-05 LinEq1: Iter= 7 NonCon= 44 RMS=7.02D-07 Max=5.95D-06 LinEq1: Iter= 8 NonCon= 5 RMS=8.90D-08 Max=5.32D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.12D-08 Max=8.53D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.58D-09 Max=9.38D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.99 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.59081 -1.48410 -1.45153 -1.37194 -1.21485 Alpha occ. eigenvalues -- -1.21127 -1.18012 -0.97680 -0.89918 -0.86082 Alpha occ. eigenvalues -- -0.84863 -0.79907 -0.69273 -0.68467 -0.66532 Alpha occ. eigenvalues -- -0.64924 -0.62799 -0.60255 -0.58587 -0.56477 Alpha occ. eigenvalues -- -0.55563 -0.54857 -0.53322 -0.51258 -0.51240 Alpha occ. eigenvalues -- -0.51030 -0.48049 -0.46136 -0.45791 -0.44362 Alpha occ. eigenvalues -- -0.42682 -0.42466 -0.42097 -0.38707 Alpha virt. eigenvalues -- 0.01078 0.01955 0.03643 0.05674 0.07829 Alpha virt. eigenvalues -- 0.09021 0.09331 0.09995 0.11506 0.11968 Alpha virt. eigenvalues -- 0.12369 0.12456 0.12554 0.12975 0.13514 Alpha virt. eigenvalues -- 0.13808 0.14448 0.14623 0.15557 0.15687 Alpha virt. eigenvalues -- 0.16056 0.16385 0.16518 0.18179 0.18995 Alpha virt. eigenvalues -- 0.19507 0.22194 0.22605 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.692935 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.245460 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.692945 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137586 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137615 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.254984 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.254951 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859783 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.859783 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.167233 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.167218 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.067331 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.155995 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.155981 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.067360 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.876658 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.913113 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.913106 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.876656 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.849062 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.849077 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.902582 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.902586 Mulliken atomic charges: 1 1 C 0.307065 2 O -0.245460 3 C 0.307055 4 C -0.137586 5 C -0.137615 6 O -0.254984 7 O -0.254951 8 H 0.140217 9 H 0.140217 10 C -0.167233 11 C -0.167218 12 C -0.067331 13 C -0.155995 14 C -0.155981 15 C -0.067360 16 H 0.123342 17 H 0.086887 18 H 0.086894 19 H 0.123344 20 H 0.150938 21 H 0.150923 22 H 0.097418 23 H 0.097414 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.307065 2 O -0.245460 3 C 0.307055 4 C 0.002631 5 C 0.002602 6 O -0.254984 7 O -0.254951 10 C -0.016310 11 C -0.016280 12 C 0.056012 13 C 0.028306 14 C 0.028331 15 C 0.055983 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 1.132644 2 O -0.909255 3 C 1.132503 4 C -0.161922 5 C -0.162000 6 O -0.714875 7 O -0.714772 8 H 0.089718 9 H 0.089744 10 C -0.149904 11 C -0.149923 12 C 0.035379 13 C -0.049196 14 C -0.049204 15 C 0.035346 16 H 0.066099 17 H 0.030804 18 H 0.030812 19 H 0.066105 20 H 0.134501 21 H 0.134482 22 H 0.041461 23 H 0.041465 Sum of APT charges= 0.00001 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.132644 2 O -0.909255 3 C 1.132503 4 C -0.072204 5 C -0.072257 6 O -0.714875 7 O -0.714772 8 H 0.000000 9 H 0.000000 10 C -0.015423 11 C -0.015422 12 C 0.101479 13 C 0.023073 14 C 0.023069 15 C 0.101451 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00001 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2977 Y= -0.0019 Z= -1.7628 Tot= 5.5833 N-N= 4.731021757077D+02 E-N=-8.478885633392D+02 KE=-4.736034416469D+01 Exact polarizability: 74.673 0.021 110.202 -6.207 -0.010 64.089 Approx polarizability: 49.485 0.024 94.299 -5.572 -0.011 45.024 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.5367 -1.9965 -1.3776 -0.0034 0.1063 0.2878 Low frequencies --- 72.3062 148.0923 167.3268 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 72.3054 148.0922 167.3268 Red. masses -- 5.1690 9.0938 7.5704 Frc consts -- 0.0159 0.1175 0.1249 IR Inten -- 0.1401 4.9274 0.9239 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 0.09 0.04 0.00 -0.05 0.07 0.00 0.04 2 8 0.00 0.05 0.00 -0.05 0.00 -0.27 0.23 0.00 0.46 3 6 -0.02 0.04 -0.09 0.04 0.00 -0.05 0.07 0.00 0.04 4 6 0.02 0.02 0.02 0.00 0.00 -0.15 0.00 0.00 -0.15 5 6 -0.02 0.02 -0.02 0.00 0.00 -0.15 0.00 0.00 -0.15 6 8 0.07 0.05 0.26 0.21 0.00 0.35 0.04 -0.01 -0.08 7 8 -0.07 0.05 -0.25 0.21 0.00 0.35 0.04 0.01 -0.08 8 1 0.12 0.05 0.04 0.00 0.02 -0.13 -0.03 0.03 -0.13 9 1 -0.12 0.05 -0.04 0.00 -0.02 -0.13 -0.03 -0.03 -0.13 10 6 0.04 -0.18 -0.07 -0.22 0.00 -0.08 -0.24 0.00 -0.09 11 6 -0.04 -0.18 0.07 -0.22 0.00 -0.08 -0.24 0.00 -0.09 12 6 -0.04 -0.04 0.13 -0.05 0.00 -0.07 -0.04 0.00 -0.08 13 6 0.00 0.07 0.12 0.01 0.00 0.06 0.03 0.00 0.08 14 6 0.00 0.07 -0.12 0.01 0.00 0.06 0.03 0.00 0.07 15 6 0.04 -0.04 -0.13 -0.05 0.00 -0.07 -0.04 0.00 -0.08 16 1 -0.07 -0.04 0.25 -0.05 0.00 -0.08 -0.04 0.00 -0.09 17 1 0.06 0.24 0.18 0.13 0.00 0.07 0.15 0.00 0.08 18 1 -0.06 0.24 -0.18 0.13 0.00 0.07 0.15 0.00 0.08 19 1 0.07 -0.04 -0.25 -0.05 0.00 -0.08 -0.04 0.00 -0.09 20 1 -0.07 -0.28 0.13 -0.35 0.00 -0.09 -0.39 0.00 -0.09 21 1 0.07 -0.28 -0.13 -0.35 0.00 -0.09 -0.39 0.00 -0.09 22 1 0.03 -0.02 -0.23 -0.04 0.00 0.16 -0.04 0.00 0.18 23 1 -0.03 -0.02 0.23 -0.04 0.00 0.16 -0.04 0.00 0.18 4 5 6 A A A Frequencies -- 196.1722 252.7369 340.6646 Red. masses -- 3.8717 2.0159 5.4321 Frc consts -- 0.0878 0.0759 0.3714 IR Inten -- 1.2760 1.3235 11.8082 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.05 0.04 0.00 0.00 0.01 0.02 0.01 -0.01 2 8 0.00 0.00 0.00 0.00 0.02 0.00 -0.02 0.00 0.03 3 6 0.05 -0.05 -0.04 0.00 0.00 -0.01 0.02 -0.01 -0.01 4 6 0.01 -0.13 -0.06 -0.01 -0.03 0.00 -0.01 -0.02 0.03 5 6 -0.01 -0.13 0.07 0.01 -0.03 0.00 -0.01 0.02 0.03 6 8 -0.21 0.01 -0.04 -0.07 0.03 0.01 0.26 -0.13 -0.09 7 8 0.21 0.01 0.04 0.07 0.03 -0.01 0.26 0.13 -0.09 8 1 0.04 -0.23 -0.10 0.00 -0.03 0.00 0.05 0.00 0.04 9 1 -0.04 -0.23 0.10 0.00 -0.03 0.00 0.05 0.00 0.04 10 6 0.08 0.03 0.01 0.00 -0.08 -0.01 -0.04 0.00 0.10 11 6 -0.08 0.03 -0.01 0.00 -0.08 0.01 -0.04 0.00 0.10 12 6 -0.09 0.01 -0.02 -0.04 -0.02 0.03 -0.07 0.00 0.10 13 6 0.01 0.13 0.10 -0.09 0.07 -0.12 -0.19 0.00 -0.10 14 6 -0.01 0.13 -0.10 0.09 0.07 0.12 -0.19 0.00 -0.10 15 6 0.09 0.01 0.02 0.04 -0.02 -0.03 -0.07 0.00 0.10 16 1 -0.22 0.01 -0.05 -0.09 -0.02 0.09 -0.09 0.00 0.13 17 1 0.19 0.28 0.17 -0.37 -0.10 -0.21 -0.42 -0.01 -0.13 18 1 -0.19 0.28 -0.17 0.37 -0.10 0.21 -0.42 0.01 -0.13 19 1 0.22 0.01 0.05 0.09 -0.02 -0.09 -0.09 0.00 0.13 20 1 -0.17 0.04 -0.02 0.00 -0.10 0.02 -0.03 0.00 0.10 21 1 0.17 0.04 0.02 0.00 -0.10 -0.02 -0.03 0.00 0.10 22 1 0.08 0.04 -0.31 0.02 0.29 0.39 -0.07 -0.01 -0.31 23 1 -0.08 0.04 0.31 -0.02 0.29 -0.39 -0.07 0.01 -0.31 7 8 9 A A A Frequencies -- 382.7729 404.2880 451.4105 Red. masses -- 3.8273 2.7590 5.0106 Frc consts -- 0.3304 0.2657 0.6016 IR Inten -- 0.0031 2.4131 12.7168 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.08 0.05 -0.06 0.01 -0.02 0.07 -0.01 -0.17 2 8 0.00 0.06 0.00 -0.08 0.00 0.05 0.21 0.00 0.03 3 6 -0.05 0.08 -0.05 -0.06 -0.01 -0.02 0.07 0.01 -0.17 4 6 -0.06 0.03 -0.08 -0.08 -0.02 -0.06 0.05 0.01 -0.15 5 6 0.06 0.03 0.08 -0.08 0.02 -0.06 0.05 -0.01 -0.15 6 8 0.08 0.05 -0.07 0.08 -0.06 -0.02 -0.07 0.11 0.08 7 8 -0.08 0.05 0.07 0.08 0.06 -0.02 -0.07 -0.11 0.08 8 1 -0.06 -0.04 -0.10 -0.09 0.01 -0.05 0.22 0.03 -0.13 9 1 0.06 -0.04 0.10 -0.09 -0.01 -0.05 0.22 -0.03 -0.13 10 6 0.23 -0.04 0.04 0.13 0.00 -0.03 0.09 0.00 0.09 11 6 -0.23 -0.04 -0.04 0.13 0.00 -0.03 0.09 0.00 0.09 12 6 -0.09 -0.05 -0.04 -0.09 0.00 -0.05 -0.11 0.00 0.08 13 6 -0.06 -0.11 0.01 0.01 0.00 0.12 -0.15 0.01 0.02 14 6 0.06 -0.11 -0.01 0.01 0.00 0.12 -0.15 -0.01 0.02 15 6 0.09 -0.05 0.04 -0.09 0.00 -0.05 -0.11 0.00 0.08 16 1 0.00 -0.05 -0.03 -0.15 0.00 -0.08 -0.17 0.00 0.12 17 1 -0.05 -0.11 0.01 0.23 0.02 0.15 -0.22 -0.01 0.01 18 1 0.05 -0.11 -0.01 0.23 -0.02 0.15 -0.22 0.01 0.01 19 1 0.00 -0.05 0.03 -0.15 0.00 -0.08 -0.17 0.00 0.12 20 1 -0.57 -0.01 -0.08 0.44 0.00 -0.02 0.39 0.00 0.10 21 1 0.57 -0.01 0.08 0.44 0.00 -0.02 0.39 0.00 0.10 22 1 0.10 -0.06 -0.04 -0.11 0.01 0.33 -0.11 -0.01 -0.05 23 1 -0.10 -0.06 0.04 -0.11 -0.01 0.33 -0.11 0.01 -0.05 10 11 12 A A A Frequencies -- 505.6727 590.8440 618.1069 Red. masses -- 4.2044 3.6150 5.5539 Frc consts -- 0.6334 0.7435 1.2502 IR Inten -- 5.0512 9.3176 1.7344 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.09 0.18 0.09 0.02 -0.17 0.18 -0.05 0.21 2 8 0.00 0.10 0.00 0.00 -0.03 0.00 0.00 -0.09 0.00 3 6 -0.01 0.09 -0.18 -0.09 0.02 0.17 -0.18 -0.05 -0.21 4 6 0.01 -0.06 -0.12 -0.13 -0.05 0.04 -0.07 0.09 -0.01 5 6 -0.01 -0.06 0.12 0.13 -0.05 -0.04 0.07 0.09 0.01 6 8 0.11 -0.02 -0.11 0.01 0.12 0.04 -0.09 0.03 -0.04 7 8 -0.11 -0.02 0.11 -0.01 0.12 -0.04 0.09 0.03 0.04 8 1 0.13 -0.24 -0.18 -0.35 -0.01 0.04 0.11 0.12 0.01 9 1 -0.13 -0.24 0.18 0.35 -0.01 -0.04 -0.11 0.12 -0.01 10 6 -0.14 -0.09 0.05 -0.08 -0.04 0.06 -0.09 0.09 -0.11 11 6 0.14 -0.09 -0.05 0.08 -0.04 -0.06 0.09 0.09 0.11 12 6 -0.02 -0.05 -0.06 -0.11 -0.07 -0.09 -0.10 0.05 0.10 13 6 0.03 0.07 -0.01 -0.05 0.00 0.02 -0.13 -0.14 0.07 14 6 -0.03 0.07 0.01 0.05 0.00 -0.02 0.13 -0.14 -0.07 15 6 0.02 -0.05 0.06 0.11 -0.07 0.09 0.10 0.05 -0.10 16 1 -0.13 -0.05 0.00 -0.17 -0.06 -0.11 0.02 0.04 0.02 17 1 0.14 0.09 0.00 0.13 0.05 0.06 -0.17 -0.10 0.09 18 1 -0.14 0.09 0.00 -0.13 0.05 -0.06 0.17 -0.10 -0.09 19 1 0.13 -0.05 0.00 0.17 -0.06 0.11 -0.02 0.05 -0.02 20 1 0.44 -0.04 -0.07 0.32 0.04 -0.10 0.38 0.00 0.18 21 1 -0.44 -0.04 0.07 -0.32 0.04 0.10 -0.38 0.00 -0.18 22 1 0.02 0.07 -0.08 0.17 0.01 -0.22 0.15 -0.13 -0.10 23 1 -0.02 0.07 0.08 -0.18 0.01 0.22 -0.15 -0.13 0.10 13 14 15 A A A Frequencies -- 653.3246 665.2098 692.3769 Red. masses -- 7.0323 5.4288 12.2480 Frc consts -- 1.7685 1.4154 3.4594 IR Inten -- 8.8553 1.8855 2.0617 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 -0.08 0.23 -0.13 0.09 -0.07 0.10 0.37 0.13 2 8 0.18 0.00 -0.20 0.00 0.14 0.00 -0.34 0.00 0.06 3 6 0.18 0.08 0.23 0.12 0.09 0.07 0.10 -0.37 0.13 4 6 0.03 0.04 0.08 0.05 -0.22 0.07 0.10 -0.06 -0.05 5 6 0.03 -0.04 0.08 -0.05 -0.22 -0.07 0.11 0.06 -0.05 6 8 -0.04 -0.03 -0.05 0.11 -0.01 -0.02 0.11 0.39 -0.08 7 8 -0.04 0.03 -0.05 -0.11 -0.01 0.02 0.11 -0.39 -0.08 8 1 -0.17 -0.08 0.02 0.12 -0.28 0.05 -0.09 0.12 0.01 9 1 -0.17 0.08 0.02 -0.12 -0.28 -0.05 -0.09 -0.12 0.01 10 6 -0.01 0.00 -0.16 -0.01 0.16 -0.15 -0.01 0.00 -0.05 11 6 -0.01 0.01 -0.16 0.01 0.16 0.15 -0.01 0.00 -0.05 12 6 -0.09 0.21 -0.04 -0.07 -0.03 0.11 -0.03 0.09 0.00 13 6 -0.17 0.02 0.07 -0.11 -0.07 0.07 -0.07 0.01 0.03 14 6 -0.17 -0.02 0.07 0.11 -0.07 -0.07 -0.07 -0.01 0.03 15 6 -0.09 -0.21 -0.04 0.07 -0.03 -0.11 -0.03 -0.09 0.00 16 1 -0.11 0.21 -0.03 -0.18 -0.02 -0.13 -0.11 0.08 0.00 17 1 0.00 -0.02 0.07 -0.29 -0.03 0.06 -0.09 -0.03 0.01 18 1 0.00 0.02 0.07 0.29 -0.03 -0.06 -0.09 0.03 0.01 19 1 -0.11 -0.21 -0.03 0.18 -0.02 0.13 -0.11 -0.08 0.00 20 1 0.23 -0.11 -0.06 0.11 0.07 0.22 0.12 -0.05 0.00 21 1 0.23 0.11 -0.06 -0.11 0.07 -0.22 0.12 0.05 0.00 22 1 -0.19 0.08 0.18 0.08 -0.01 0.03 -0.04 0.01 -0.01 23 1 -0.19 -0.08 0.18 -0.08 -0.01 -0.03 -0.04 -0.01 -0.01 16 17 18 A A A Frequencies -- 733.3382 810.9512 817.8996 Red. masses -- 5.5323 4.9578 1.2888 Frc consts -- 1.7529 1.9210 0.5080 IR Inten -- 9.3950 4.5627 5.4088 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.01 -0.22 0.21 0.02 0.09 -0.01 -0.01 0.01 2 8 -0.03 0.00 0.12 0.00 -0.07 0.00 -0.02 0.00 0.00 3 6 -0.12 -0.01 -0.22 -0.21 0.02 -0.09 -0.01 0.01 0.01 4 6 0.06 0.03 0.14 -0.03 -0.16 0.15 0.00 0.01 -0.02 5 6 0.06 -0.03 0.14 0.03 -0.16 -0.15 0.00 -0.01 -0.02 6 8 0.02 -0.01 0.05 0.02 0.12 -0.05 -0.01 -0.02 0.00 7 8 0.02 0.01 0.05 -0.02 0.12 0.05 -0.01 0.02 0.00 8 1 0.25 -0.18 0.06 0.07 -0.16 0.16 -0.03 0.02 -0.02 9 1 0.25 0.18 0.06 -0.07 -0.16 -0.16 -0.03 -0.02 -0.02 10 6 0.04 -0.01 -0.15 0.00 0.05 -0.05 -0.04 0.00 -0.03 11 6 0.04 0.01 -0.15 0.00 0.05 0.05 -0.04 0.00 -0.03 12 6 0.05 0.27 0.03 0.11 -0.06 0.03 0.01 0.02 0.00 13 6 -0.05 0.03 0.04 0.15 0.06 -0.04 0.05 0.00 0.07 14 6 -0.05 -0.02 0.04 -0.15 0.06 0.04 0.05 0.00 0.07 15 6 0.05 -0.27 0.03 -0.11 -0.06 -0.03 0.01 -0.02 0.00 16 1 0.09 0.26 0.04 -0.01 -0.06 -0.10 0.01 0.02 -0.02 17 1 -0.02 -0.06 0.01 0.06 0.04 -0.06 -0.33 -0.27 -0.08 18 1 -0.02 0.06 0.01 -0.06 0.04 0.06 -0.33 0.27 -0.08 19 1 0.09 -0.26 0.04 0.01 -0.06 0.10 0.01 -0.02 -0.02 20 1 -0.28 -0.19 -0.02 -0.37 0.02 0.05 0.28 -0.03 0.01 21 1 -0.28 0.19 -0.02 0.37 0.02 -0.05 0.28 0.03 0.01 22 1 0.02 0.06 -0.01 -0.27 -0.01 0.19 0.16 -0.27 -0.33 23 1 0.02 -0.06 -0.01 0.27 -0.01 -0.19 0.16 0.27 -0.33 19 20 21 A A A Frequencies -- 862.2552 963.0225 968.9020 Red. masses -- 1.5187 2.7959 1.7009 Frc consts -- 0.6653 1.5277 0.9408 IR Inten -- 48.6863 6.6890 0.5152 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.03 0.03 0.02 -0.07 0.02 0.00 -0.04 2 8 0.00 0.00 -0.01 0.10 0.00 -0.02 0.00 -0.04 0.00 3 6 0.01 0.00 0.03 0.03 -0.02 -0.07 -0.02 0.00 0.04 4 6 -0.02 -0.01 -0.06 -0.04 -0.09 0.18 -0.01 -0.01 -0.08 5 6 -0.02 0.01 -0.06 -0.04 0.09 0.18 0.01 -0.01 0.08 6 8 -0.01 -0.01 -0.01 0.03 0.06 0.00 0.01 0.03 0.00 7 8 -0.01 0.01 -0.01 0.03 -0.06 0.00 -0.01 0.03 0.00 8 1 -0.06 0.06 -0.03 -0.01 -0.37 0.05 -0.10 -0.18 -0.14 9 1 -0.06 -0.06 -0.03 -0.01 0.37 0.05 0.09 -0.18 0.14 10 6 0.12 0.00 0.00 0.00 0.00 -0.01 0.11 0.00 -0.02 11 6 0.12 0.00 0.00 0.00 0.00 -0.01 -0.11 0.00 0.02 12 6 -0.01 0.00 0.00 -0.06 -0.09 -0.07 0.02 0.02 0.02 13 6 -0.02 0.01 0.06 0.01 -0.01 0.02 0.07 0.00 0.05 14 6 -0.02 -0.01 0.06 0.01 0.01 0.02 -0.07 0.00 -0.05 15 6 -0.01 0.00 0.00 -0.06 0.09 -0.07 -0.02 0.02 -0.02 16 1 -0.11 0.00 -0.02 -0.22 -0.08 -0.29 0.01 0.01 0.01 17 1 -0.15 -0.15 -0.02 -0.05 -0.18 -0.05 -0.20 0.00 0.02 18 1 -0.15 0.15 -0.02 -0.05 0.18 -0.06 0.20 0.00 -0.02 19 1 -0.11 0.00 -0.02 -0.22 0.08 -0.29 -0.01 0.01 -0.01 20 1 -0.62 0.00 -0.04 -0.05 0.13 -0.11 0.47 -0.07 0.10 21 1 -0.62 0.00 -0.04 -0.05 -0.13 -0.11 -0.47 -0.07 -0.10 22 1 0.02 -0.13 -0.10 -0.09 -0.25 -0.02 -0.26 -0.07 0.23 23 1 0.02 0.13 -0.10 -0.09 0.25 -0.02 0.26 -0.07 -0.23 22 23 24 A A A Frequencies -- 997.3276 1016.9079 1030.3392 Red. masses -- 1.9246 2.2188 2.7061 Frc consts -- 1.1279 1.3519 1.6926 IR Inten -- 1.7219 0.1334 0.0306 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.05 0.00 0.00 0.01 0.01 0.00 0.02 2 8 0.00 0.03 0.00 0.00 0.01 0.00 0.00 0.01 0.00 3 6 0.01 0.00 -0.05 0.00 0.00 -0.01 -0.01 0.00 -0.02 4 6 0.02 0.01 0.10 0.01 -0.06 0.08 0.02 -0.05 0.08 5 6 -0.02 0.01 -0.10 -0.01 -0.06 -0.08 -0.01 -0.05 -0.08 6 8 -0.01 -0.02 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 7 8 0.01 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 0.01 8 1 0.13 0.28 0.20 0.04 -0.17 0.03 0.06 -0.08 0.06 9 1 -0.13 0.28 -0.21 -0.04 -0.17 -0.03 -0.06 -0.08 -0.06 10 6 0.12 0.02 0.05 0.07 -0.05 0.01 -0.04 -0.06 0.18 11 6 -0.12 0.02 -0.05 -0.07 -0.05 -0.01 0.04 -0.06 -0.17 12 6 0.00 -0.09 -0.01 -0.01 0.17 -0.01 0.01 0.12 0.01 13 6 -0.01 0.02 -0.01 -0.01 -0.03 -0.09 -0.03 -0.04 0.12 14 6 0.01 0.02 0.01 0.01 -0.03 0.09 0.03 -0.04 -0.12 15 6 0.00 -0.09 0.01 0.01 0.17 0.01 -0.01 0.12 -0.01 16 1 0.06 -0.08 -0.03 -0.04 0.15 0.02 -0.04 0.12 0.03 17 1 0.01 0.07 0.01 0.38 -0.21 -0.11 -0.42 0.04 0.11 18 1 -0.01 0.07 -0.01 -0.38 -0.21 0.11 0.42 0.04 -0.11 19 1 -0.06 -0.08 0.03 0.04 0.15 -0.02 0.04 0.12 -0.03 20 1 0.46 0.21 -0.16 0.23 -0.25 0.14 -0.07 0.15 -0.33 21 1 -0.46 0.21 0.16 -0.23 -0.25 -0.14 0.07 0.15 0.33 22 1 0.08 0.11 -0.05 0.14 -0.09 -0.17 -0.16 -0.12 0.15 23 1 -0.08 0.11 0.05 -0.14 -0.09 0.17 0.16 -0.12 -0.15 25 26 27 A A A Frequencies -- 1036.7936 1095.1743 1101.8142 Red. masses -- 1.7485 1.6847 1.8532 Frc consts -- 1.1074 1.1905 1.3255 IR Inten -- 0.4599 6.5819 9.5742 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.02 -0.03 -0.02 0.05 0.01 -0.03 0.04 2 8 0.01 0.00 0.00 0.00 0.12 0.00 -0.09 0.00 0.03 3 6 0.00 -0.01 -0.02 0.03 -0.02 -0.05 0.01 0.03 0.04 4 6 -0.02 0.05 0.01 -0.07 0.00 0.04 0.10 -0.09 -0.04 5 6 -0.02 -0.05 0.01 0.07 0.00 -0.04 0.10 0.09 -0.04 6 8 0.01 0.01 0.00 -0.01 -0.05 0.00 -0.03 -0.05 0.01 7 8 0.01 -0.01 0.00 0.01 -0.05 0.00 -0.03 0.04 0.01 8 1 -0.09 0.07 0.01 -0.44 0.28 0.10 0.41 -0.35 -0.13 9 1 -0.09 -0.07 0.01 0.43 0.28 -0.10 0.41 0.35 -0.13 10 6 0.01 -0.01 0.01 -0.01 -0.01 -0.02 0.00 -0.01 0.02 11 6 0.01 0.01 0.01 0.01 -0.01 0.02 0.00 0.01 0.02 12 6 0.05 -0.04 -0.03 -0.04 0.01 -0.02 0.02 0.00 -0.02 13 6 -0.09 -0.12 0.05 0.07 0.00 0.02 -0.05 -0.03 0.01 14 6 -0.09 0.12 0.05 -0.07 0.00 -0.02 -0.05 0.03 0.01 15 6 0.05 0.04 -0.03 0.04 0.01 0.02 0.02 0.00 -0.01 16 1 0.59 -0.03 -0.19 -0.29 0.01 -0.12 -0.08 0.00 -0.35 17 1 -0.06 -0.18 0.02 -0.03 -0.08 -0.02 -0.04 -0.02 0.01 18 1 -0.06 0.18 0.02 0.04 -0.08 0.02 -0.04 0.02 0.01 19 1 0.59 0.03 -0.19 0.29 0.01 0.13 -0.08 -0.01 -0.35 20 1 0.03 0.11 -0.07 -0.02 -0.12 0.10 0.02 0.09 -0.04 21 1 0.03 -0.11 -0.07 0.02 -0.12 -0.10 0.02 -0.09 -0.04 22 1 -0.08 0.10 0.05 -0.19 -0.10 0.14 0.02 0.13 -0.01 23 1 -0.08 -0.10 0.05 0.19 -0.10 -0.14 0.02 -0.13 -0.01 28 29 30 A A A Frequencies -- 1117.6248 1121.3807 1126.4620 Red. masses -- 1.2562 1.7506 1.1917 Frc consts -- 0.9245 1.2970 0.8909 IR Inten -- 0.0243 0.9047 2.2100 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.00 0.01 -0.01 0.00 0.00 -0.01 2 8 0.00 0.03 0.00 0.02 0.00 -0.01 0.03 0.00 -0.01 3 6 0.00 0.00 -0.03 0.00 -0.01 -0.01 0.00 0.00 -0.01 4 6 -0.03 -0.02 0.02 -0.04 -0.01 -0.03 -0.04 -0.03 0.01 5 6 0.03 -0.02 -0.02 -0.04 0.01 -0.03 -0.04 0.03 0.01 6 8 0.00 -0.01 0.00 0.01 0.01 0.00 0.01 0.01 0.00 7 8 0.00 -0.01 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 8 1 -0.33 -0.13 -0.05 -0.41 -0.25 -0.16 -0.13 -0.02 0.00 9 1 0.33 -0.12 0.04 -0.42 0.25 -0.16 -0.13 0.02 0.00 10 6 0.01 -0.01 -0.01 -0.01 -0.02 0.13 0.01 0.00 -0.04 11 6 -0.01 -0.01 0.01 -0.01 0.02 0.13 0.01 0.00 -0.04 12 6 0.06 0.01 -0.02 0.01 0.11 -0.02 0.02 -0.03 0.02 13 6 -0.05 0.02 0.02 0.03 0.00 -0.02 0.01 -0.01 0.04 14 6 0.05 0.02 -0.02 0.03 -0.01 -0.02 0.01 0.01 0.04 15 6 -0.06 0.01 0.02 0.01 -0.11 -0.02 0.02 0.03 0.02 16 1 0.51 0.02 -0.17 0.02 0.11 -0.33 -0.05 -0.02 -0.13 17 1 -0.09 0.17 0.06 0.13 -0.08 -0.05 -0.28 0.36 0.16 18 1 0.10 0.17 -0.06 0.13 0.08 -0.05 -0.28 -0.36 0.16 19 1 -0.51 0.02 0.17 0.02 -0.11 -0.33 -0.05 0.02 -0.13 20 1 0.01 -0.11 0.08 -0.01 -0.08 0.21 0.00 -0.12 0.04 21 1 -0.01 -0.11 -0.08 -0.01 0.08 0.21 0.00 0.12 0.04 22 1 0.09 0.08 -0.06 0.07 0.05 -0.05 0.25 0.36 -0.11 23 1 -0.09 0.08 0.05 0.07 -0.05 -0.05 0.25 -0.36 -0.11 31 32 33 A A A Frequencies -- 1152.1962 1156.6786 1161.9691 Red. masses -- 1.0647 1.2273 1.1220 Frc consts -- 0.8327 0.9674 0.8925 IR Inten -- 0.5032 2.7823 1.2813 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 2 8 -0.01 0.00 0.00 0.00 -0.03 0.00 0.01 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 4 6 0.00 0.02 -0.01 0.03 0.01 0.00 0.03 0.00 0.01 5 6 0.00 -0.02 -0.01 -0.03 0.01 0.00 0.03 0.00 0.01 6 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 7 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 8 1 -0.17 -0.32 -0.15 0.18 0.08 0.04 -0.06 0.40 0.16 9 1 -0.16 0.31 -0.15 -0.18 0.08 -0.04 -0.06 -0.40 0.17 10 6 0.00 0.01 0.01 0.00 -0.02 0.00 -0.01 -0.02 0.03 11 6 0.00 0.00 0.01 0.00 -0.02 0.00 -0.01 0.02 0.03 12 6 0.02 0.01 -0.02 0.00 0.01 -0.03 0.02 0.03 -0.01 13 6 -0.01 0.03 0.02 0.02 0.00 0.08 -0.01 0.02 0.01 14 6 -0.01 -0.03 0.02 -0.02 0.00 -0.08 -0.01 -0.02 0.01 15 6 0.02 -0.01 -0.02 0.00 0.01 0.03 0.02 -0.03 -0.01 16 1 0.03 0.00 0.34 -0.02 0.02 -0.43 -0.21 0.04 -0.25 17 1 -0.06 0.07 0.03 -0.03 -0.28 -0.05 0.00 0.01 0.00 18 1 -0.06 -0.07 0.03 0.03 -0.28 0.05 0.00 -0.01 0.00 19 1 0.03 0.00 0.33 0.02 0.02 0.44 -0.21 -0.04 -0.25 20 1 0.01 0.38 -0.27 -0.01 -0.15 0.09 0.04 0.36 -0.22 21 1 0.01 -0.38 -0.26 0.01 -0.16 -0.10 0.04 -0.37 -0.22 22 1 0.07 0.07 -0.04 0.09 0.37 0.02 0.06 0.08 -0.03 23 1 0.07 -0.08 -0.04 -0.08 0.37 -0.02 0.06 -0.08 -0.03 34 35 36 A A A Frequencies -- 1179.1550 1211.9286 1237.7973 Red. masses -- 1.1202 1.3320 1.6557 Frc consts -- 0.9176 1.1527 1.4946 IR Inten -- 1.4186 0.4715 0.1575 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.01 0.00 0.02 0.01 0.02 0.03 2 8 0.00 0.02 0.00 -0.01 0.00 0.00 0.02 0.00 -0.02 3 6 0.00 0.00 -0.01 0.01 0.00 0.02 0.01 -0.02 0.03 4 6 -0.01 -0.01 0.01 -0.02 0.06 0.00 -0.10 0.07 0.00 5 6 0.01 -0.01 -0.01 -0.02 -0.06 0.00 -0.10 -0.07 0.00 6 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.02 0.02 -0.01 7 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.02 -0.02 -0.01 8 1 -0.21 -0.11 -0.04 0.20 -0.05 -0.03 0.44 -0.05 0.00 9 1 0.21 -0.11 0.04 0.20 0.05 -0.03 0.44 0.05 0.00 10 6 0.00 0.01 0.00 0.01 -0.01 0.01 0.00 -0.01 0.01 11 6 0.00 0.01 0.00 0.01 0.01 0.01 0.00 0.01 0.01 12 6 0.01 0.00 0.02 -0.06 0.03 0.01 -0.06 0.04 0.01 13 6 0.03 0.00 0.05 0.05 0.06 -0.01 0.05 -0.06 -0.01 14 6 -0.03 0.00 -0.05 0.05 -0.06 -0.01 0.05 0.06 -0.01 15 6 -0.01 0.00 -0.02 -0.06 -0.03 0.01 -0.06 -0.04 0.01 16 1 0.07 -0.02 0.40 0.30 0.04 -0.26 -0.06 0.03 0.02 17 1 0.09 -0.35 -0.08 -0.19 0.37 0.09 0.17 -0.20 -0.06 18 1 -0.09 -0.35 0.08 -0.19 -0.37 0.09 0.17 0.20 -0.06 19 1 -0.07 -0.02 -0.40 0.30 -0.04 -0.26 -0.06 -0.03 0.02 20 1 0.00 0.15 -0.09 -0.04 0.13 -0.07 -0.03 0.12 -0.07 21 1 0.00 0.15 0.09 -0.04 -0.13 -0.07 -0.03 -0.12 -0.07 22 1 0.09 0.31 -0.03 -0.09 -0.26 0.03 0.25 0.30 -0.17 23 1 -0.09 0.31 0.03 -0.09 0.26 0.03 0.25 -0.30 -0.17 37 38 39 A A A Frequencies -- 1253.9696 1284.6358 1297.0762 Red. masses -- 2.1283 1.4931 3.3628 Frc consts -- 1.9718 1.4518 3.3334 IR Inten -- 92.3567 25.4561 233.9751 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.06 -0.04 -0.02 0.02 0.00 0.13 -0.12 -0.06 2 8 0.00 0.15 0.00 0.00 -0.05 0.00 0.00 0.22 0.00 3 6 -0.03 -0.06 0.04 0.02 0.02 0.00 -0.13 -0.12 0.06 4 6 -0.09 0.02 0.02 0.00 -0.10 -0.07 0.01 -0.03 -0.06 5 6 0.09 0.02 -0.02 0.00 -0.10 0.07 -0.01 -0.03 0.06 6 8 -0.01 -0.03 0.01 0.01 0.02 0.00 0.01 -0.01 0.00 7 8 0.01 -0.03 -0.01 -0.01 0.02 0.00 -0.01 -0.01 0.00 8 1 0.44 -0.19 -0.02 0.05 0.50 0.18 0.19 0.14 0.04 9 1 -0.44 -0.19 0.02 -0.05 0.50 -0.18 -0.19 0.15 -0.04 10 6 -0.02 0.00 0.01 -0.01 0.02 0.03 0.02 0.04 0.04 11 6 0.02 0.00 -0.01 0.01 0.02 -0.03 -0.02 0.04 -0.04 12 6 -0.12 -0.01 0.01 -0.04 0.02 -0.01 0.15 0.00 -0.05 13 6 0.06 0.01 -0.01 0.01 0.00 0.01 -0.06 -0.02 0.02 14 6 -0.07 0.01 0.01 -0.01 0.00 -0.01 0.06 -0.02 -0.02 15 6 0.12 -0.01 -0.01 0.04 0.02 0.01 -0.15 0.00 0.05 16 1 0.43 0.00 -0.02 0.32 0.01 0.22 -0.28 -0.01 0.25 17 1 0.06 -0.04 -0.02 0.00 -0.03 -0.01 -0.10 0.10 0.06 18 1 -0.06 -0.04 0.03 0.00 -0.03 0.01 0.10 0.10 -0.06 19 1 -0.43 0.00 0.02 -0.32 0.01 -0.22 0.29 -0.01 -0.25 20 1 -0.02 0.01 -0.01 -0.02 -0.17 0.11 0.02 -0.30 0.21 21 1 0.02 0.02 0.02 0.02 -0.17 -0.11 -0.02 -0.30 -0.21 22 1 -0.14 -0.04 0.11 -0.04 -0.02 0.03 0.14 0.12 -0.08 23 1 0.14 -0.04 -0.11 0.04 -0.02 -0.03 -0.15 0.13 0.08 40 41 42 A A A Frequencies -- 1301.3846 1314.8403 1324.0576 Red. masses -- 5.2784 1.8494 3.8330 Frc consts -- 5.2670 1.8837 3.9592 IR Inten -- 8.1170 29.5652 0.8172 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.01 0.04 -0.04 -0.02 0.03 -0.01 -0.03 2 8 0.02 0.00 -0.02 0.00 0.06 0.00 -0.08 0.00 0.04 3 6 0.02 -0.01 0.01 -0.04 -0.04 0.02 0.03 0.01 -0.03 4 6 -0.19 0.06 -0.02 0.00 -0.05 -0.09 0.12 0.29 0.06 5 6 -0.19 -0.06 -0.02 0.00 -0.05 0.09 0.12 -0.29 0.06 6 8 0.02 0.03 -0.01 0.01 0.01 0.00 0.00 -0.01 0.00 7 8 0.02 -0.03 -0.01 -0.01 0.01 0.00 0.00 0.01 0.00 8 1 0.43 -0.10 -0.03 -0.09 0.23 0.03 -0.10 -0.12 -0.11 9 1 0.43 0.10 -0.03 0.09 0.23 -0.03 -0.10 0.12 -0.11 10 6 -0.03 0.00 0.02 0.01 -0.06 -0.05 0.00 0.01 0.03 11 6 -0.03 0.00 0.02 -0.01 -0.06 0.05 0.00 -0.01 0.03 12 6 0.26 -0.04 -0.05 0.04 0.04 0.10 -0.02 -0.07 -0.11 13 6 -0.13 0.23 0.06 -0.03 0.02 -0.02 -0.01 -0.02 0.02 14 6 -0.13 -0.23 0.06 0.03 0.02 0.02 -0.01 0.02 0.02 15 6 0.26 0.04 -0.05 -0.04 0.04 -0.10 -0.02 0.07 -0.11 16 1 -0.18 -0.02 -0.13 0.05 0.05 -0.32 -0.46 -0.06 -0.14 17 1 0.08 0.00 -0.01 0.15 -0.14 -0.06 -0.17 0.04 0.03 18 1 0.08 0.00 -0.01 -0.15 -0.14 0.06 -0.17 -0.04 0.03 19 1 -0.18 0.02 -0.13 -0.05 0.05 0.32 -0.46 0.06 -0.14 20 1 0.13 -0.11 0.11 0.02 0.40 -0.29 -0.03 -0.19 0.16 21 1 0.13 0.11 0.11 -0.02 0.40 0.28 -0.03 0.19 0.16 22 1 -0.03 -0.10 0.01 0.01 -0.08 -0.03 0.04 0.11 0.00 23 1 -0.03 0.10 0.01 -0.01 -0.08 0.03 0.04 -0.11 0.00 43 44 45 A A A Frequencies -- 1357.6672 1373.1437 1380.0497 Red. masses -- 2.2181 4.4194 2.0192 Frc consts -- 2.4088 4.9096 2.2658 IR Inten -- 1.6586 59.9654 8.4304 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.11 -0.07 -0.02 0.03 -0.02 0.00 2 8 -0.01 0.00 0.01 0.00 0.07 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.00 -0.11 -0.07 0.02 -0.03 -0.02 0.00 4 6 0.06 -0.04 0.03 0.30 0.01 0.01 0.08 0.02 0.03 5 6 0.06 0.04 0.03 -0.30 0.01 -0.01 -0.08 0.01 -0.03 6 8 -0.01 -0.01 0.00 0.01 0.02 -0.01 0.00 0.00 0.00 7 8 -0.01 0.01 0.00 -0.01 0.02 0.01 0.00 0.00 0.00 8 1 0.05 0.13 0.08 -0.40 -0.01 -0.05 0.00 -0.02 0.00 9 1 0.05 -0.13 0.08 0.41 -0.01 0.05 0.00 -0.01 0.00 10 6 0.01 0.01 0.04 -0.01 -0.01 -0.02 0.00 -0.01 -0.05 11 6 0.01 -0.01 0.04 0.01 -0.01 0.02 0.00 -0.01 0.05 12 6 -0.10 -0.03 -0.11 -0.16 0.01 -0.02 -0.01 -0.03 -0.11 13 6 -0.03 0.15 0.04 0.10 -0.05 -0.06 -0.09 0.10 0.06 14 6 -0.03 -0.15 0.04 -0.10 -0.05 0.06 0.09 0.10 -0.06 15 6 -0.10 0.03 -0.11 0.16 0.01 0.02 0.01 -0.03 0.11 16 1 0.38 -0.02 0.09 0.15 0.02 -0.02 0.09 -0.03 0.07 17 1 0.18 -0.07 -0.03 -0.24 0.22 0.04 0.00 -0.40 -0.13 18 1 0.18 0.07 -0.03 0.23 0.22 -0.04 0.00 -0.40 0.13 19 1 0.38 0.02 0.09 -0.15 0.02 0.02 -0.09 -0.03 -0.07 20 1 -0.04 -0.11 0.11 -0.01 0.04 -0.03 0.00 0.02 0.02 21 1 -0.04 0.12 0.11 0.01 0.04 0.03 0.00 0.02 -0.02 22 1 0.30 0.22 -0.26 0.12 0.14 -0.11 -0.20 -0.47 0.01 23 1 0.30 -0.22 -0.26 -0.12 0.14 0.12 0.20 -0.47 -0.01 46 47 48 A A A Frequencies -- 1402.9363 1405.8661 1416.5712 Red. masses -- 1.2815 2.4204 1.3251 Frc consts -- 1.4861 2.8185 1.5666 IR Inten -- 0.9846 27.5603 20.3473 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.07 -0.05 -0.03 -0.04 0.02 0.02 2 8 0.00 0.00 0.00 -0.07 0.00 0.03 0.03 0.00 -0.01 3 6 0.01 0.00 0.00 0.07 0.04 -0.03 -0.04 -0.02 0.02 4 6 -0.03 0.00 -0.01 0.00 0.05 0.00 0.02 0.01 -0.01 5 6 0.03 0.00 0.01 0.00 -0.05 0.00 0.02 -0.01 -0.01 6 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 -0.02 -0.01 -0.26 -0.09 -0.07 -0.01 -0.05 -0.03 9 1 0.01 -0.02 0.01 -0.26 0.09 -0.07 -0.01 0.05 -0.03 10 6 0.00 0.02 0.04 0.01 0.01 -0.09 0.00 0.00 -0.01 11 6 0.00 0.02 -0.04 0.01 -0.01 -0.09 0.00 0.00 -0.01 12 6 0.01 -0.02 0.05 -0.03 -0.06 0.18 -0.01 -0.02 0.04 13 6 0.06 0.04 -0.04 -0.03 0.07 -0.01 0.04 0.08 -0.03 14 6 -0.06 0.04 0.04 -0.03 -0.07 -0.01 0.04 -0.08 -0.03 15 6 -0.01 -0.02 -0.05 -0.03 0.06 0.18 -0.01 0.02 0.04 16 1 0.00 -0.02 -0.06 0.06 -0.04 -0.32 0.06 -0.01 -0.09 17 1 -0.40 -0.22 -0.13 0.40 -0.14 -0.05 -0.32 -0.32 -0.17 18 1 0.40 -0.22 0.13 0.40 0.14 -0.05 -0.32 0.32 -0.17 19 1 0.00 -0.02 0.06 0.06 0.04 -0.32 0.06 0.01 -0.09 20 1 0.00 -0.08 0.04 0.00 0.06 -0.14 0.00 0.01 -0.02 21 1 0.00 -0.08 -0.04 0.00 -0.06 -0.14 0.00 -0.01 -0.02 22 1 0.16 -0.19 -0.43 0.12 0.01 -0.18 -0.07 0.31 0.37 23 1 -0.16 -0.19 0.43 0.12 -0.01 -0.17 -0.07 -0.31 0.37 49 50 51 A A A Frequencies -- 1419.7909 1428.4825 1814.0972 Red. masses -- 4.7567 2.5522 8.3945 Frc consts -- 5.6494 3.0684 16.2767 IR Inten -- 121.9665 11.4007 0.0517 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 -0.16 -0.11 0.01 -0.01 0.00 0.00 0.00 0.00 2 8 -0.21 0.00 0.08 0.00 0.01 0.00 0.00 0.00 0.00 3 6 0.26 0.16 -0.11 -0.01 -0.01 0.00 0.00 0.00 0.00 4 6 -0.11 -0.05 0.03 0.05 0.02 -0.01 -0.01 -0.01 0.00 5 6 -0.12 0.05 0.03 -0.05 0.02 0.01 -0.01 0.01 0.00 6 8 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 8 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.21 0.11 -0.22 -0.10 -0.07 0.02 0.01 0.01 9 1 0.00 -0.21 0.12 0.22 -0.10 0.07 0.02 -0.01 0.01 10 6 0.00 -0.01 0.04 -0.01 0.08 0.16 0.00 0.57 0.06 11 6 0.00 0.01 0.04 0.01 0.08 -0.16 0.00 -0.57 0.06 12 6 -0.01 0.05 -0.06 -0.02 -0.07 0.15 0.00 0.05 -0.01 13 6 0.05 0.00 -0.02 -0.06 0.03 0.01 0.01 -0.01 0.00 14 6 0.05 0.00 -0.02 0.06 0.03 -0.01 0.01 0.01 0.00 15 6 -0.01 -0.05 -0.06 0.02 -0.07 -0.15 0.00 -0.05 -0.01 16 1 0.06 0.03 0.16 0.02 -0.05 -0.17 0.01 0.01 -0.22 17 1 -0.35 -0.11 -0.07 0.39 -0.14 -0.02 -0.02 0.01 0.00 18 1 -0.35 0.11 -0.07 -0.39 -0.14 0.02 -0.02 -0.01 0.00 19 1 0.06 -0.03 0.16 -0.02 -0.05 0.17 0.01 -0.01 -0.22 20 1 0.00 0.01 0.04 -0.01 -0.30 0.13 0.02 -0.13 -0.31 21 1 0.00 -0.01 0.04 0.01 -0.30 -0.13 0.02 0.13 -0.31 22 1 -0.08 0.16 0.28 -0.13 -0.06 0.20 0.00 -0.01 0.01 23 1 -0.08 -0.16 0.28 0.13 -0.07 -0.19 0.00 0.01 0.01 52 53 54 A A A Frequencies -- 2096.3768 2173.4633 3027.3788 Red. masses -- 13.1937 13.0429 1.0902 Frc consts -- 34.1630 36.3018 5.8871 IR Inten -- 546.0214 105.1267 0.2572 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 0.48 -0.13 0.27 0.53 -0.11 0.00 0.00 0.00 2 8 0.00 0.02 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 3 6 -0.31 0.48 0.13 0.27 -0.53 -0.11 0.00 0.00 0.00 4 6 0.04 -0.04 -0.02 -0.06 0.00 0.02 0.00 0.00 0.00 5 6 -0.04 -0.04 0.02 -0.06 0.00 0.02 0.00 0.00 0.00 6 8 -0.18 -0.34 0.07 -0.16 -0.32 0.07 0.00 0.00 0.00 7 8 0.18 -0.34 -0.07 -0.16 0.32 0.07 0.00 0.00 0.00 8 1 0.01 0.01 0.04 0.00 -0.02 -0.01 0.00 0.00 -0.01 9 1 -0.01 0.01 -0.04 0.00 0.02 -0.01 0.00 0.00 0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 -0.05 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.05 15 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.18 0.47 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.18 -0.47 19 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.39 0.17 -0.23 23 1 0.00 0.00 0.00 0.01 0.00 0.00 0.40 0.18 0.23 55 56 57 A A A Frequencies -- 3050.0280 3053.7441 3061.6254 Red. masses -- 1.0976 1.0723 1.0727 Frc consts -- 6.0157 5.8916 5.9243 IR Inten -- 5.5859 8.8480 49.5646 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.02 -0.05 0.00 0.02 -0.05 5 6 0.00 0.00 0.00 0.00 0.02 0.05 0.00 -0.02 -0.05 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.03 -0.05 -0.25 0.65 -0.05 -0.26 0.66 9 1 0.00 0.01 0.03 0.05 -0.25 -0.66 -0.05 0.26 0.65 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.03 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.03 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.04 0.00 17 1 0.05 0.19 -0.47 0.00 0.00 0.01 0.00 -0.01 0.02 18 1 0.05 -0.19 -0.47 0.00 0.00 -0.01 0.00 0.01 0.02 19 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.04 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.39 0.18 -0.23 0.00 0.00 0.00 0.01 -0.01 0.01 23 1 -0.39 -0.18 -0.23 0.00 0.00 0.00 0.01 0.01 0.01 58 59 60 A A A Frequencies -- 3085.3748 3086.5756 3105.9825 Red. masses -- 1.0737 1.0746 1.0473 Frc consts -- 6.0223 6.0320 5.9529 IR Inten -- 35.3322 0.2634 5.2324 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 -0.02 0.00 0.01 -0.04 0.00 0.00 0.00 9 1 0.00 0.00 0.01 0.00 -0.01 -0.04 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 -0.06 0.00 0.00 -0.05 0.00 0.00 0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 -0.02 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 -0.01 15 6 0.00 -0.05 0.00 0.00 0.06 0.00 0.00 -0.01 0.00 16 1 0.00 0.74 0.03 0.00 0.66 0.02 0.00 -0.06 0.00 17 1 0.00 -0.01 0.02 0.00 -0.02 0.04 -0.01 -0.16 0.47 18 1 0.00 -0.01 -0.01 0.00 0.02 0.04 -0.01 0.16 0.45 19 1 0.00 0.67 -0.02 0.00 -0.73 0.03 0.00 0.06 0.00 20 1 0.00 -0.01 -0.01 0.00 -0.02 -0.02 0.00 0.00 0.01 21 1 0.00 0.00 0.00 0.00 0.02 -0.02 0.00 0.00 0.01 22 1 0.01 0.00 0.01 -0.03 0.02 -0.02 -0.39 0.16 -0.26 23 1 -0.01 -0.01 -0.01 -0.03 -0.02 -0.02 -0.41 -0.17 -0.27 61 62 63 A A A Frequencies -- 3108.7578 3220.2940 3232.4981 Red. masses -- 1.0510 1.0779 1.0913 Frc consts -- 5.9844 6.5859 6.7184 IR Inten -- 2.1069 48.9835 40.2301 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 -0.04 0.04 0.00 0.04 -0.05 11 6 0.00 0.00 0.00 0.00 -0.04 -0.04 0.00 -0.04 -0.05 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.03 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.03 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.02 0.00 17 1 -0.02 -0.16 0.46 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 -0.17 -0.47 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 20 1 0.00 0.00 0.00 -0.03 0.42 0.57 -0.03 0.42 0.56 21 1 0.00 0.00 0.00 0.03 0.41 -0.57 -0.03 -0.42 0.57 22 1 0.40 -0.17 0.27 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.39 -0.16 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1380.350442048.862112739.18206 X 0.99996 -0.00005 -0.00867 Y 0.00005 1.00000 -0.00001 Z 0.00867 0.00001 0.99996 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06275 0.04227 0.03162 Rotational constants (GHZ): 1.30745 0.88085 0.65886 Zero-point vibrational energy 503136.7 (Joules/Mol) 120.25256 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 104.03 213.07 240.75 282.25 363.63 (Kelvin) 490.14 550.72 581.68 649.48 727.55 850.09 889.32 939.99 957.09 996.17 1055.11 1166.78 1176.77 1240.59 1385.57 1394.03 1434.93 1463.10 1482.43 1491.71 1575.71 1585.26 1608.01 1613.41 1620.73 1657.75 1664.20 1671.81 1696.54 1743.69 1780.91 1804.18 1848.30 1866.20 1872.40 1891.76 1905.02 1953.38 1975.65 1985.58 2018.51 2022.73 2038.13 2042.76 2055.27 2610.08 3016.21 3127.13 4355.72 4388.30 4393.65 4404.99 4439.16 4440.89 4468.81 4472.80 4633.28 4650.84 Zero-point correction= 0.191635 (Hartree/Particle) Thermal correction to Energy= 0.200633 Thermal correction to Enthalpy= 0.201577 Thermal correction to Gibbs Free Energy= 0.157010 Sum of electronic and zero-point Energies= 0.031464 Sum of electronic and thermal Energies= 0.040462 Sum of electronic and thermal Enthalpies= 0.041406 Sum of electronic and thermal Free Energies= -0.003161 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 125.899 36.461 93.799 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.428 Vibrational 124.121 30.499 21.933 Vibration 1 0.598 1.967 4.090 Vibration 2 0.617 1.905 2.697 Vibration 3 0.624 1.883 2.465 Vibration 4 0.636 1.845 2.169 Vibration 5 0.664 1.758 1.711 Vibration 6 0.720 1.594 1.209 Vibration 7 0.752 1.507 1.028 Vibration 8 0.769 1.461 0.947 Vibration 9 0.810 1.358 0.792 Vibration 10 0.861 1.237 0.644 Vibration 11 0.948 1.051 0.466 Vibration 12 0.978 0.994 0.420 Q Log10(Q) Ln(Q) Total Bot 0.603443D-72 -72.219364 -166.291231 Total V=0 0.843859D+16 15.926270 36.671592 Vib (Bot) 0.648504D-86 -86.188088 -198.455406 Vib (Bot) 1 0.285148D+01 0.455070 1.047838 Vib (Bot) 2 0.136996D+01 0.136707 0.314779 Vib (Bot) 3 0.120543D+01 0.081142 0.186835 Vib (Bot) 4 0.101790D+01 0.007707 0.017746 Vib (Bot) 5 0.771227D+00 -0.112818 -0.259772 Vib (Bot) 6 0.544838D+00 -0.263733 -0.607267 Vib (Bot) 7 0.471440D+00 -0.326574 -0.751964 Vib (Bot) 8 0.439477D+00 -0.357064 -0.822170 Vib (Bot) 9 0.379457D+00 -0.420837 -0.969014 Vib (Bot) 10 0.323379D+00 -0.490288 -1.128931 Vib (Bot) 11 0.255100D+00 -0.593290 -1.366101 Vib (Bot) 12 0.237067D+00 -0.625129 -1.439412 Vib (V=0) 0.906873D+02 1.957546 4.507417 Vib (V=0) 1 0.339499D+01 0.530838 1.222300 Vib (V=0) 2 0.195835D+01 0.291890 0.672102 Vib (V=0) 3 0.180501D+01 0.256480 0.590568 Vib (V=0) 4 0.163408D+01 0.213272 0.491078 Vib (V=0) 5 0.141913D+01 0.152021 0.350041 Vib (V=0) 6 0.123949D+01 0.093244 0.214702 Vib (V=0) 7 0.118721D+01 0.074527 0.171605 Vib (V=0) 8 0.116569D+01 0.066582 0.153311 Vib (V=0) 9 0.112768D+01 0.052188 0.120166 Vib (V=0) 10 0.109546D+01 0.039597 0.091175 Vib (V=0) 11 0.106132D+01 0.025845 0.059510 Vib (V=0) 12 0.105335D+01 0.022574 0.051979 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.996341D+06 5.998408 13.811845 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000084090 -0.000041766 -0.000023535 2 8 -0.000044780 0.000083546 0.000049834 3 6 -0.000043003 0.000033905 -0.000039146 4 6 0.000009343 0.000118957 0.000029676 5 6 -0.000002398 -0.000094483 -0.000022707 6 8 -0.000029166 -0.000098776 0.000010365 7 8 0.000010745 0.000014274 0.000008851 8 1 0.000021635 0.000002626 -0.000003297 9 1 -0.000014238 0.000000802 0.000002596 10 6 -0.000015011 0.000061490 -0.000034368 11 6 -0.000002977 -0.000074052 0.000003122 12 6 -0.000023578 -0.000023002 -0.000026332 13 6 0.000032789 -0.000028551 -0.000004516 14 6 0.000035507 0.000046584 -0.000005606 15 6 -0.000000107 0.000032541 0.000037944 16 1 0.000001218 -0.000010981 0.000033008 17 1 -0.000007189 -0.000029715 -0.000006947 18 1 0.000002579 0.000005572 -0.000006416 19 1 -0.000008971 -0.000004463 -0.000002853 20 1 0.000010715 -0.000008271 -0.000009151 21 1 0.000004309 0.000015152 0.000011270 22 1 0.000000082 0.000022015 -0.000007095 23 1 -0.000021594 -0.000023405 0.000005305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118957 RMS 0.000035445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000129934 RMS 0.000020230 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00244 0.00497 0.00688 0.00906 0.01159 Eigenvalues --- 0.01467 0.01956 0.02130 0.02504 0.02647 Eigenvalues --- 0.02955 0.03270 0.03747 0.03825 0.03908 Eigenvalues --- 0.04160 0.04174 0.04498 0.04534 0.04631 Eigenvalues --- 0.04898 0.05246 0.06802 0.07110 0.07232 Eigenvalues --- 0.07379 0.08148 0.08292 0.08931 0.10200 Eigenvalues --- 0.10332 0.10603 0.11007 0.11720 0.16098 Eigenvalues --- 0.17353 0.18754 0.21151 0.25315 0.28774 Eigenvalues --- 0.29978 0.30504 0.32002 0.32040 0.32391 Eigenvalues --- 0.32467 0.33148 0.33597 0.34106 0.35111 Eigenvalues --- 0.35687 0.36481 0.37411 0.37802 0.38376 Eigenvalues --- 0.39455 0.40803 0.42229 0.51847 0.57415 Eigenvalues --- 0.70115 1.17013 1.19409 Angle between quadratic step and forces= 76.21 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00057141 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64172 0.00013 0.00000 0.00025 0.00025 2.64196 R2 2.85570 0.00001 0.00000 -0.00001 -0.00001 2.85570 R3 2.30501 0.00010 0.00000 0.00006 0.00006 2.30507 R4 2.64196 0.00004 0.00000 0.00001 0.00001 2.64197 R5 2.85575 0.00002 0.00000 -0.00005 -0.00005 2.85570 R6 2.30506 0.00001 0.00000 0.00001 0.00001 2.30507 R7 2.92619 0.00009 0.00000 0.00032 0.00032 2.92651 R8 2.11897 0.00000 0.00000 0.00000 0.00000 2.11896 R9 2.90227 -0.00001 0.00000 -0.00008 -0.00008 2.90219 R10 2.11899 0.00000 0.00000 -0.00002 -0.00002 2.11896 R11 2.90222 0.00000 0.00000 -0.00003 -0.00003 2.90219 R12 5.80991 0.00000 0.00000 -0.00029 -0.00029 5.80962 R13 2.53976 -0.00008 0.00000 -0.00011 -0.00011 2.53965 R14 2.83968 -0.00002 0.00000 -0.00008 -0.00008 2.83960 R15 2.06670 0.00000 0.00000 0.00001 0.00001 2.06671 R16 2.83959 -0.00001 0.00000 0.00001 0.00001 2.83960 R17 2.06673 -0.00001 0.00000 -0.00002 -0.00002 2.06671 R18 2.90426 0.00002 0.00000 0.00006 0.00006 2.90432 R19 2.11297 -0.00001 0.00000 -0.00001 -0.00001 2.11296 R20 2.88454 -0.00007 0.00000 -0.00013 -0.00013 2.88441 R21 2.11510 0.00000 0.00000 -0.00001 -0.00001 2.11509 R22 2.11520 -0.00003 0.00000 -0.00008 -0.00008 2.11512 R23 2.90425 0.00003 0.00000 0.00006 0.00006 2.90432 R24 2.11508 0.00000 0.00000 0.00001 0.00001 2.11509 R25 2.11515 -0.00001 0.00000 -0.00003 -0.00003 2.11512 R26 2.11293 0.00000 0.00000 0.00002 0.00002 2.11296 A1 1.93857 -0.00003 0.00000 -0.00005 -0.00005 1.93851 A2 2.02110 0.00004 0.00000 0.00005 0.00005 2.02115 A3 2.32326 -0.00001 0.00000 0.00000 0.00000 2.32325 A4 1.91326 0.00001 0.00000 0.00003 0.00003 1.91329 A5 1.93847 0.00000 0.00000 0.00004 0.00004 1.93851 A6 2.02110 0.00001 0.00000 0.00005 0.00005 2.02115 A7 2.32333 -0.00001 0.00000 -0.00008 -0.00008 2.32325 A8 1.81698 0.00001 0.00000 0.00000 0.00000 1.81697 A9 1.89815 -0.00001 0.00000 0.00017 0.00017 1.89831 A10 1.97883 0.00001 0.00000 0.00025 0.00025 1.97907 A11 1.94287 0.00001 0.00000 -0.00004 -0.00004 1.94283 A12 1.91315 -0.00002 0.00000 -0.00014 -0.00014 1.91301 A13 1.91269 0.00000 0.00000 -0.00021 -0.00021 1.91247 A14 1.81698 0.00001 0.00000 -0.00001 -0.00001 1.81697 A15 1.89838 -0.00001 0.00000 -0.00006 -0.00006 1.89831 A16 1.97916 0.00000 0.00000 -0.00009 -0.00009 1.97907 A17 1.94289 0.00000 0.00000 -0.00006 -0.00006 1.94283 A18 1.91301 -0.00002 0.00000 0.00000 0.00000 1.91301 A19 1.91226 0.00001 0.00000 0.00021 0.00021 1.91247 A20 1.99448 0.00001 0.00000 -0.00003 -0.00003 1.99444 A21 2.19991 -0.00003 0.00000 -0.00016 -0.00016 2.19975 A22 2.08878 0.00001 0.00000 0.00019 0.00019 2.08897 A23 1.99440 0.00001 0.00000 0.00005 0.00005 1.99444 A24 2.19978 -0.00001 0.00000 -0.00003 -0.00003 2.19975 A25 2.08899 0.00000 0.00000 -0.00002 -0.00002 2.08897 A26 1.89620 0.00001 0.00000 0.00026 0.00026 1.89646 A27 1.86011 0.00002 0.00000 -0.00008 -0.00008 1.86003 A28 1.92623 -0.00001 0.00000 0.00007 0.00007 1.92631 A29 1.87445 -0.00002 0.00000 -0.00009 -0.00009 1.87435 A30 1.95976 0.00000 0.00000 -0.00034 -0.00034 1.95941 A31 1.94336 0.00001 0.00000 0.00019 0.00019 1.94356 A32 1.92047 0.00001 0.00000 -0.00002 -0.00002 1.92045 A33 1.91085 0.00001 0.00000 0.00011 0.00011 1.91096 A34 1.90114 0.00000 0.00000 -0.00003 -0.00003 1.90111 A35 1.92740 -0.00001 0.00000 -0.00022 -0.00022 1.92718 A36 1.92480 -0.00002 0.00000 -0.00006 -0.00006 1.92474 A37 1.87851 0.00001 0.00000 0.00022 0.00022 1.87873 A38 1.92044 -0.00001 0.00000 0.00001 0.00001 1.92045 A39 1.92720 0.00000 0.00000 -0.00001 -0.00001 1.92718 A40 1.92486 -0.00001 0.00000 -0.00012 -0.00012 1.92474 A41 1.91096 0.00001 0.00000 0.00001 0.00001 1.91096 A42 1.90100 0.00001 0.00000 0.00011 0.00011 1.90111 A43 1.87872 0.00000 0.00000 0.00001 0.00001 1.87873 A44 1.89655 0.00000 0.00000 -0.00009 -0.00009 1.89646 A45 1.85985 0.00002 0.00000 0.00018 0.00018 1.86003 A46 1.92642 -0.00001 0.00000 -0.00011 -0.00011 1.92630 A47 1.87438 -0.00001 0.00000 -0.00003 -0.00003 1.87435 A48 1.95935 0.00001 0.00000 0.00006 0.00006 1.95941 A49 1.94356 0.00000 0.00000 -0.00001 -0.00001 1.94356 D1 -0.03020 -0.00001 0.00000 -0.00038 -0.00038 -0.03058 D2 3.13282 0.00000 0.00000 -0.00017 -0.00017 3.13265 D3 0.01724 0.00001 0.00000 0.00093 0.00093 0.01817 D4 -2.05571 0.00000 0.00000 0.00103 0.00103 -2.05468 D5 2.09524 0.00000 0.00000 0.00087 0.00087 2.09611 D6 3.13240 0.00000 0.00000 0.00067 0.00067 3.13307 D7 1.05946 -0.00001 0.00000 0.00077 0.00077 1.06023 D8 -1.07278 -0.00001 0.00000 0.00061 0.00061 -1.07217 D9 0.03095 0.00000 0.00000 -0.00037 -0.00037 0.03058 D10 -3.13262 0.00002 0.00000 -0.00003 -0.00003 -3.13265 D11 -0.01910 0.00001 0.00000 0.00093 0.00093 -0.01817 D12 2.05372 0.00002 0.00000 0.00095 0.00095 2.05468 D13 -2.09708 0.00002 0.00000 0.00097 0.00097 -2.09611 D14 -3.13358 -0.00001 0.00000 0.00050 0.00050 -3.13307 D15 -1.06076 0.00000 0.00000 0.00053 0.00053 -1.06023 D16 1.07163 0.00000 0.00000 0.00054 0.00054 1.07217 D17 0.00107 -0.00001 0.00000 -0.00107 -0.00107 0.00000 D18 2.04333 -0.00001 0.00000 -0.00118 -0.00118 2.04215 D19 -2.12148 -0.00001 0.00000 -0.00095 -0.00095 -2.12243 D20 -2.04092 -0.00001 0.00000 -0.00124 -0.00124 -2.04215 D21 0.00135 -0.00001 0.00000 -0.00135 -0.00135 0.00000 D22 2.11972 -0.00001 0.00000 -0.00112 -0.00112 2.11860 D23 2.12328 0.00000 0.00000 -0.00085 -0.00085 2.12243 D24 -2.11764 0.00000 0.00000 -0.00096 -0.00096 -2.11860 D25 0.00073 0.00000 0.00000 -0.00073 -0.00073 0.00000 D26 1.07030 0.00001 0.00000 0.00064 0.00064 1.07094 D27 3.08523 0.00000 0.00000 0.00062 0.00062 3.08585 D28 -1.08545 0.00001 0.00000 0.00085 0.00084 -1.08460 D29 -0.95155 0.00000 0.00000 0.00059 0.00059 -0.95097 D30 1.06338 -0.00001 0.00000 0.00056 0.00056 1.06394 D31 -3.10730 0.00001 0.00000 0.00079 0.00079 -3.10650 D32 -3.08861 0.00001 0.00000 0.00087 0.00087 -3.08774 D33 -1.07368 0.00000 0.00000 0.00085 0.00084 -1.07283 D34 1.03883 0.00001 0.00000 0.00107 0.00107 1.03990 D35 -1.07156 -0.00001 0.00000 0.00062 0.00062 -1.07094 D36 -3.08646 0.00000 0.00000 0.00061 0.00061 -3.08585 D37 1.08403 0.00000 0.00000 0.00057 0.00057 1.08460 D38 0.95042 0.00000 0.00000 0.00055 0.00055 0.95097 D39 -1.06448 0.00000 0.00000 0.00053 0.00053 -1.06394 D40 3.10601 0.00000 0.00000 0.00049 0.00049 3.10650 D41 3.08713 0.00000 0.00000 0.00061 0.00061 3.08774 D42 1.07224 0.00000 0.00000 0.00060 0.00060 1.07283 D43 -1.04046 0.00000 0.00000 0.00056 0.00056 -1.03990 D44 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00000 D45 -3.13590 0.00001 0.00000 0.00034 0.00034 -3.13556 D46 3.13563 0.00000 0.00000 -0.00008 -0.00008 3.13556 D47 -0.00028 0.00000 0.00000 0.00028 0.00028 0.00000 D48 -0.99928 -0.00002 0.00000 -0.00011 -0.00011 -0.99939 D49 1.00618 0.00000 0.00000 0.00004 0.00004 1.00622 D50 -3.13503 -0.00001 0.00000 0.00006 0.00006 -3.13497 D51 2.14787 -0.00001 0.00000 -0.00005 -0.00005 2.14783 D52 -2.12986 0.00001 0.00000 0.00010 0.00010 -2.12975 D53 0.01212 0.00000 0.00000 0.00012 0.00012 0.01224 D54 0.99945 0.00001 0.00000 -0.00006 -0.00006 0.99939 D55 -1.00617 0.00000 0.00000 -0.00005 -0.00005 -1.00622 D56 3.13498 0.00000 0.00000 -0.00001 -0.00001 3.13497 D57 -2.14743 0.00001 0.00000 -0.00039 -0.00039 -2.14783 D58 2.13013 -0.00001 0.00000 -0.00038 -0.00038 2.12975 D59 -0.01190 0.00000 0.00000 -0.00034 -0.00034 -0.01224 D60 -1.06866 -0.00002 0.00000 -0.00015 -0.00015 -1.06880 D61 1.05271 -0.00002 0.00000 -0.00036 -0.00036 1.05235 D62 3.10258 0.00000 0.00000 -0.00004 -0.00004 3.10254 D63 0.96087 -0.00001 0.00000 0.00007 0.00007 0.96094 D64 3.08224 -0.00001 0.00000 -0.00015 -0.00015 3.08209 D65 -1.15107 0.00001 0.00000 0.00017 0.00017 -1.15090 D66 3.11300 -0.00002 0.00000 -0.00030 -0.00030 3.11270 D67 -1.04882 -0.00002 0.00000 -0.00051 -0.00051 -1.04933 D68 1.00106 0.00000 0.00000 -0.00019 -0.00019 1.00086 D69 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D70 2.11153 0.00001 0.00000 -0.00008 -0.00008 2.11145 D71 -2.09746 0.00000 0.00000 -0.00015 -0.00015 -2.09761 D72 -2.11137 -0.00001 0.00000 -0.00007 -0.00007 -2.11145 D73 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D74 2.07427 -0.00001 0.00000 -0.00014 -0.00014 2.07413 D75 2.09778 0.00000 0.00000 -0.00017 -0.00017 2.09761 D76 -2.07396 0.00000 0.00000 -0.00017 -0.00017 -2.07413 D77 0.00024 -0.00001 0.00000 -0.00024 -0.00024 0.00000 D78 1.06883 0.00001 0.00000 -0.00003 -0.00003 1.06880 D79 -0.96094 0.00000 0.00000 0.00000 0.00000 -0.96094 D80 -3.11265 0.00000 0.00000 -0.00006 -0.00006 -3.11270 D81 -1.05233 0.00001 0.00000 -0.00002 -0.00002 -1.05235 D82 -3.08210 0.00000 0.00000 0.00001 0.00001 -3.08209 D83 1.04938 0.00000 0.00000 -0.00005 -0.00005 1.04933 D84 -3.10243 0.00000 0.00000 -0.00011 -0.00011 -3.10254 D85 1.15098 -0.00001 0.00000 -0.00008 -0.00008 1.15090 D86 -1.00073 -0.00001 0.00000 -0.00013 -0.00013 -1.00086 Item Value Threshold Converged? 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EDISON Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 38 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 10 13:17:09 2011.