Entering Link 1 = C:\G09W\l1.exe PID= 3360. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 01-Dec-2012 ****************************************** %chk=\\ic.ac.uk\homes\sl2010\Desktop\Module 3\DielsAlder\INTERMEDIATE_ENDO_FREEZ E_SL2010.chk ---------------------------------------- # opt=modredundant am1 geom=connectivity ---------------------------------------- 1/14=-1,18=120,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.12172 -1.38532 -0.10905 C -1.21086 -0.73743 -0.10868 C -1.21085 0.78421 -0.10923 C 0.12174 1.43209 -0.10889 C 1.27586 0.74724 -0.10883 C 1.27585 -0.70048 -0.10907 H 0.10883 -2.48634 -0.10923 H -1.77779 -1.10438 -1.0091 H -1.77692 1.15055 -1.01045 H 0.10886 2.53311 -0.10876 H 2.25172 1.25481 -0.10861 H 2.25171 -1.20807 -0.10929 H -1.7769 -1.10375 0.79257 H -1.77774 1.15117 0.79122 C 1.61603 1.22449 1.88647 C 0.18576 0.78096 1.88659 C 0.16813 -0.56762 1.88651 C 1.58633 -1.04836 1.88646 O 2.43432 0.07717 1.88641 H -0.63572 1.49815 1.88668 H -0.6718 -1.26311 1.88652 O 2.11888 -2.14205 1.88638 O 2.17703 2.30398 1.88649 The following ModRedundant input section has been read: B 1 17 F B 4 16 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4817 estimate D2E/DX2 ! ! R2 R(1,6) 1.342 estimate D2E/DX2 ! ! R3 R(1,7) 1.1011 estimate D2E/DX2 ! ! R4 R(1,17) 2.1571 Frozen ! ! R5 R(2,3) 1.5216 estimate D2E/DX2 ! ! R6 R(2,8) 1.1255 estimate D2E/DX2 ! ! R7 R(2,13) 1.1255 estimate D2E/DX2 ! ! R8 R(3,4) 1.4817 estimate D2E/DX2 ! ! R9 R(3,9) 1.1255 estimate D2E/DX2 ! ! R10 R(3,14) 1.1255 estimate D2E/DX2 ! ! R11 R(4,5) 1.342 estimate D2E/DX2 ! ! R12 R(4,10) 1.1011 estimate D2E/DX2 ! ! R13 R(4,16) 2.1 Frozen ! ! R14 R(5,6) 1.4477 estimate D2E/DX2 ! ! R15 R(5,11) 1.1 estimate D2E/DX2 ! ! R16 R(6,12) 1.1 estimate D2E/DX2 ! ! R17 R(13,21) 1.5631 estimate D2E/DX2 ! ! R18 R(14,20) 1.6201 estimate D2E/DX2 ! ! R19 R(15,16) 1.4975 estimate D2E/DX2 ! ! R20 R(15,19) 1.4092 estimate D2E/DX2 ! ! R21 R(15,23) 1.2166 estimate D2E/DX2 ! ! R22 R(16,17) 1.3487 estimate D2E/DX2 ! ! R23 R(16,20) 1.0905 estimate D2E/DX2 ! ! R24 R(17,18) 1.4975 estimate D2E/DX2 ! ! R25 R(17,21) 1.0905 estimate D2E/DX2 ! ! R26 R(18,19) 1.4092 estimate D2E/DX2 ! ! R27 R(18,22) 1.2165 estimate D2E/DX2 ! ! A1 A(2,1,6) 123.3875 estimate D2E/DX2 ! ! A2 A(2,1,7) 115.2578 estimate D2E/DX2 ! ! A3 A(6,1,7) 121.3546 estimate D2E/DX2 ! ! A4 A(1,2,3) 115.9283 estimate D2E/DX2 ! ! A5 A(1,2,8) 108.0736 estimate D2E/DX2 ! ! A6 A(1,2,13) 108.0698 estimate D2E/DX2 ! ! A7 A(3,2,8) 109.0105 estimate D2E/DX2 ! ! A8 A(3,2,13) 109.0118 estimate D2E/DX2 ! ! A9 A(8,2,13) 106.3286 estimate D2E/DX2 ! ! A10 A(2,3,4) 115.9283 estimate D2E/DX2 ! ! A11 A(2,3,9) 109.0121 estimate D2E/DX2 ! ! A12 A(2,3,14) 109.0099 estimate D2E/DX2 ! ! A13 A(4,3,9) 108.0703 estimate D2E/DX2 ! ! A14 A(4,3,14) 108.0731 estimate D2E/DX2 ! ! A15 A(9,3,14) 106.3289 estimate D2E/DX2 ! ! A16 A(3,4,5) 123.3875 estimate D2E/DX2 ! ! A17 A(3,4,10) 115.2577 estimate D2E/DX2 ! ! A18 A(5,4,10) 121.3548 estimate D2E/DX2 ! ! A19 A(4,5,6) 120.6841 estimate D2E/DX2 ! ! A20 A(4,5,11) 121.8352 estimate D2E/DX2 ! ! A21 A(6,5,11) 117.4806 estimate D2E/DX2 ! ! A22 A(1,6,5) 120.6842 estimate D2E/DX2 ! ! A23 A(1,6,12) 121.8352 estimate D2E/DX2 ! ! A24 A(5,6,12) 117.4806 estimate D2E/DX2 ! ! A25 A(2,13,21) 103.7696 estimate D2E/DX2 ! ! A26 A(3,14,20) 104.8176 estimate D2E/DX2 ! ! A27 A(16,15,19) 108.2683 estimate D2E/DX2 ! ! A28 A(16,15,23) 134.6893 estimate D2E/DX2 ! ! A29 A(19,15,23) 117.0424 estimate D2E/DX2 ! ! A30 A(15,16,17) 107.9775 estimate D2E/DX2 ! ! A31 A(15,16,20) 121.6488 estimate D2E/DX2 ! ! A32 A(17,16,20) 130.3737 estimate D2E/DX2 ! ! A33 A(16,17,18) 107.9768 estimate D2E/DX2 ! ! A34 A(16,17,21) 130.3743 estimate D2E/DX2 ! ! A35 A(18,17,21) 121.6489 estimate D2E/DX2 ! ! A36 A(17,18,19) 108.2695 estimate D2E/DX2 ! ! A37 A(17,18,22) 134.6883 estimate D2E/DX2 ! ! A38 A(19,18,22) 117.0422 estimate D2E/DX2 ! ! A39 A(15,19,18) 107.5079 estimate D2E/DX2 ! ! A40 A(14,20,16) 112.9611 estimate D2E/DX2 ! ! A41 A(13,21,17) 118.6535 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0387 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 122.6992 estimate D2E/DX2 ! ! D3 D(6,1,2,13) -122.6205 estimate D2E/DX2 ! ! D4 D(7,1,2,3) -179.9661 estimate D2E/DX2 ! ! D5 D(7,1,2,8) -57.3056 estimate D2E/DX2 ! ! D6 D(7,1,2,13) 57.3747 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -0.005 estimate D2E/DX2 ! ! D8 D(2,1,6,12) 179.9958 estimate D2E/DX2 ! ! D9 D(7,1,6,5) -179.9999 estimate D2E/DX2 ! ! D10 D(7,1,6,12) 0.0009 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -0.0512 estimate D2E/DX2 ! ! D12 D(1,2,3,9) 122.1112 estimate D2E/DX2 ! ! D13 D(1,2,3,14) -122.2157 estimate D2E/DX2 ! ! D14 D(8,2,3,4) -122.2168 estimate D2E/DX2 ! ! D15 D(8,2,3,9) -0.0544 estimate D2E/DX2 ! ! D16 D(8,2,3,14) 115.6188 estimate D2E/DX2 ! ! D17 D(13,2,3,4) 122.1103 estimate D2E/DX2 ! ! D18 D(13,2,3,9) -115.7272 estimate D2E/DX2 ! ! D19 D(13,2,3,14) -0.0541 estimate D2E/DX2 ! ! D20 D(1,2,13,21) 35.2513 estimate D2E/DX2 ! ! D21 D(3,2,13,21) -91.5387 estimate D2E/DX2 ! ! D22 D(8,2,13,21) 151.0769 estimate D2E/DX2 ! ! D23 D(2,3,4,5) 0.0357 estimate D2E/DX2 ! ! D24 D(2,3,4,10) -179.969 estimate D2E/DX2 ! ! D25 D(9,3,4,5) -122.6243 estimate D2E/DX2 ! ! D26 D(9,3,4,10) 57.371 estimate D2E/DX2 ! ! D27 D(14,3,4,5) 122.695 estimate D2E/DX2 ! ! D28 D(14,3,4,10) -57.3097 estimate D2E/DX2 ! ! D29 D(2,3,14,20) 98.2167 estimate D2E/DX2 ! ! D30 D(4,3,14,20) -28.5743 estimate D2E/DX2 ! ! D31 D(9,3,14,20) -144.3977 estimate D2E/DX2 ! ! D32 D(3,4,5,6) -0.0018 estimate D2E/DX2 ! ! D33 D(3,4,5,11) 179.9975 estimate D2E/DX2 ! ! D34 D(10,4,5,6) -179.9969 estimate D2E/DX2 ! ! D35 D(10,4,5,11) 0.0025 estimate D2E/DX2 ! ! D36 D(4,5,6,1) -0.0152 estimate D2E/DX2 ! ! D37 D(4,5,6,12) 179.984 estimate D2E/DX2 ! ! D38 D(11,5,6,1) 179.9853 estimate D2E/DX2 ! ! D39 D(11,5,6,12) -0.0155 estimate D2E/DX2 ! ! D40 D(2,13,21,17) 33.7026 estimate D2E/DX2 ! ! D41 D(3,14,20,16) -38.8065 estimate D2E/DX2 ! ! D42 D(19,15,16,17) -0.0039 estimate D2E/DX2 ! ! D43 D(19,15,16,20) 179.9985 estimate D2E/DX2 ! ! D44 D(23,15,16,17) -179.9992 estimate D2E/DX2 ! ! D45 D(23,15,16,20) 0.0031 estimate D2E/DX2 ! ! D46 D(16,15,19,18) 0.0013 estimate D2E/DX2 ! ! D47 D(23,15,19,18) 179.9976 estimate D2E/DX2 ! ! D48 D(15,16,17,18) 0.0047 estimate D2E/DX2 ! ! D49 D(15,16,17,21) -179.9978 estimate D2E/DX2 ! ! D50 D(20,16,17,18) -179.9979 estimate D2E/DX2 ! ! D51 D(20,16,17,21) -0.0004 estimate D2E/DX2 ! ! D52 D(15,16,20,14) 132.741 estimate D2E/DX2 ! ! D53 D(17,16,20,14) -47.2561 estimate D2E/DX2 ! ! D54 D(16,17,18,19) -0.004 estimate D2E/DX2 ! ! D55 D(16,17,18,22) -179.9999 estimate D2E/DX2 ! ! D56 D(21,17,18,19) 179.9982 estimate D2E/DX2 ! ! D57 D(21,17,18,22) 0.0023 estimate D2E/DX2 ! ! D58 D(16,17,21,13) 52.899 estimate D2E/DX2 ! ! D59 D(18,17,21,13) -127.1038 estimate D2E/DX2 ! ! D60 D(17,18,19,15) 0.0015 estimate D2E/DX2 ! ! D61 D(22,18,19,15) 179.9982 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 0.121720 -1.385316 -0.109051 2 6 0 -1.210858 -0.737426 -0.108677 3 6 0 -1.210848 0.784214 -0.109232 4 6 0 0.121739 1.432087 -0.108887 5 6 0 1.275864 0.747239 -0.108831 6 6 0 1.275854 -0.700483 -0.109073 7 1 0 0.108828 -2.486343 -0.109232 8 1 0 -1.777790 -1.104383 -1.009097 9 1 0 -1.776917 1.150553 -1.010452 10 1 0 0.108859 2.533114 -0.108756 11 1 0 2.251723 1.254811 -0.108612 12 1 0 2.251706 -1.208068 -0.109287 13 1 0 -1.776900 -1.103752 0.792567 14 1 0 -1.777740 1.151169 0.791216 15 6 0 1.616033 1.224494 1.886473 16 6 0 0.185757 0.780962 1.886592 17 6 0 0.168135 -0.567622 1.886512 18 6 0 1.586333 -1.048358 1.886455 19 8 0 2.434324 0.077169 1.886411 20 1 0 -0.635721 1.498150 1.886681 21 1 0 -0.671797 -1.263106 1.886523 22 8 0 2.118884 -2.142048 1.886378 23 8 0 2.177031 2.303976 1.886493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481731 0.000000 3 C 2.546095 1.521640 0.000000 4 C 2.817403 2.546095 1.481731 0.000000 5 C 2.424838 2.896207 2.486987 1.342021 0.000000 6 C 1.342021 2.486986 2.896206 2.424837 1.447722 7 H 1.101102 2.190955 3.526767 3.918451 3.437736 8 H 2.120647 1.125533 2.167482 3.294278 3.682905 9 H 3.293627 2.167507 1.125538 2.120607 3.208591 10 H 3.918451 3.526767 2.190954 1.101102 2.133366 11 H 3.392224 3.994806 3.494404 2.137349 1.099968 12 H 2.137348 3.494403 3.994805 3.392223 2.185290 13 H 2.120602 1.125539 2.167504 3.293619 3.682126 14 H 3.294265 2.167476 1.125535 2.120642 3.209009 15 C 3.609182 3.977570 3.488257 2.501494 2.079598 16 C 2.946091 2.870041 2.435946 2.100000 2.274024 17 C 2.157093 2.431303 2.777057 2.825351 2.633879 18 C 2.498135 3.449857 3.894267 3.504146 2.702171 19 O 3.386572 4.234535 4.215422 3.341417 2.402502 20 H 3.587623 3.051235 2.196394 2.135510 2.863581 21 H 2.151028 2.132546 2.909490 3.446074 3.437486 22 O 2.922849 4.128001 4.861336 4.554571 3.611028 23 O 4.670907 4.970776 4.215485 2.994321 2.686419 6 7 8 9 10 6 C 0.000000 7 H 2.133365 0.000000 8 H 3.209037 2.505773 0.000000 9 H 3.682150 4.194669 2.254937 0.000000 10 H 3.437736 5.019457 4.195407 2.506129 0.000000 11 H 2.185291 4.311407 4.755381 4.129664 2.495180 12 H 1.099968 2.495178 4.130042 4.754471 4.311408 13 H 3.208565 2.506146 1.801664 2.886654 4.194671 14 H 3.682875 4.195407 2.885939 1.801668 2.505789 15 C 2.793468 4.474909 5.032497 4.462034 2.822233 16 C 2.713977 3.829428 3.974300 3.518743 2.656570 17 C 2.286276 2.769116 3.529772 3.889441 3.687705 18 C 2.049280 2.869423 4.438996 4.953659 4.357837 19 O 2.434903 3.995262 5.246135 5.222884 3.926849 20 H 3.531450 4.518208 4.057466 3.133135 2.367979 21 H 2.844696 2.467534 3.103712 3.929314 4.359111 22 O 2.602045 2.853301 4.964332 5.866013 5.466068 23 O 3.717684 5.586370 5.970088 5.035512 2.882856 11 12 13 14 15 11 H 0.000000 12 H 2.462879 0.000000 13 H 4.754445 4.129635 0.000000 14 H 4.130013 4.755349 2.254922 0.000000 15 C 2.094132 3.210062 4.257857 3.566883 0.000000 16 C 2.910943 3.493983 2.932757 2.278645 1.497467 17 C 3.412202 2.955445 2.295062 2.817861 2.303928 18 C 3.118915 2.109791 3.537089 4.165868 2.273046 19 O 2.323855 2.380755 4.508378 4.482679 1.409239 20 H 3.518202 4.432239 3.044547 1.620076 2.268322 21 H 4.343667 3.540220 1.563133 2.872548 3.379692 22 O 3.941609 2.207406 4.177513 5.218078 3.403889 23 O 2.255387 4.040194 5.333184 4.262488 1.216553 16 17 18 19 20 16 C 0.000000 17 C 1.348699 0.000000 18 C 2.303916 1.497463 0.000000 19 O 2.356136 2.356134 1.409220 0.000000 20 H 1.090498 2.216663 3.379679 3.382952 0.000000 21 H 2.216667 1.090497 2.268319 3.382946 2.761491 22 O 3.504421 2.506839 1.216457 2.241523 4.564963 23 O 2.506938 3.504531 3.403978 2.241622 2.925907 21 22 23 21 H 0.000000 22 O 2.925823 0.000000 23 O 4.565073 4.446404 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 -1.285488 1.318647 0.509439 2 6 0 -2.321536 0.550121 -0.219599 3 6 0 -2.159710 -0.962836 -0.206917 4 6 0 -0.985203 -1.482617 0.531926 5 6 0 -0.100871 -0.693976 1.162024 6 6 0 -0.255259 0.745445 1.150601 7 1 0 -1.413589 2.412159 0.493652 8 1 0 -3.324613 0.815225 0.216729 9 1 0 -3.084380 -1.426792 0.236440 10 1 0 -0.878505 -2.578536 0.533560 11 1 0 0.762737 -1.107558 1.703376 12 1 0 0.499946 1.341186 1.684162 13 1 0 -2.335860 0.908408 -1.286494 14 1 0 -2.097048 -1.333753 -1.267730 15 6 0 1.326255 -1.032950 -0.312131 16 6 0 0.092749 -0.725434 -1.103523 17 6 0 -0.065597 0.613781 -1.123987 18 6 0 1.059452 1.224118 -0.346716 19 8 0 1.882697 0.184171 0.129391 20 1 0 -0.512151 -1.515177 -1.550276 21 1 0 -0.836357 1.226896 -1.592176 22 8 0 1.384597 2.361244 -0.062124 23 8 0 1.906589 -2.053896 0.005490 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3129017 1.1115794 0.7590572 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 489.7116530917 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = 0.988484960242E-01 A.U. after 16 cycles Convg = 0.5370D-08 -V/T = 1.0021 ********************************************************************** 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 -- -1.64227 -1.45491 -1.45192 -1.36781 -1.23574 Alpha occ. eigenvalues -- -1.21939 -1.20532 -0.96605 -0.91864 -0.87565 Alpha occ. eigenvalues -- -0.82843 -0.81948 -0.70983 -0.66645 -0.64900 Alpha occ. eigenvalues -- -0.64623 -0.63431 -0.60219 -0.59769 -0.58468 Alpha occ. eigenvalues -- -0.56506 -0.55265 -0.53120 -0.52742 -0.52061 Alpha occ. eigenvalues -- -0.47280 -0.46226 -0.46000 -0.45792 -0.44540 Alpha occ. eigenvalues -- -0.42561 -0.41863 -0.36700 -0.35554 Alpha virt. eigenvalues -- -0.02731 -0.01764 0.01691 0.05865 0.07058 Alpha virt. eigenvalues -- 0.07256 0.08802 0.10040 0.10554 0.10577 Alpha virt. eigenvalues -- 0.11200 0.12328 0.12558 0.13199 0.13696 Alpha virt. eigenvalues -- 0.13911 0.14383 0.14599 0.14839 0.15611 Alpha virt. eigenvalues -- 0.15666 0.15887 0.17496 0.17617 0.18598 Alpha virt. eigenvalues -- 0.19801 0.23131 0.23387 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.073225 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.147578 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.147437 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.081623 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.190471 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.191011 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.849427 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.900356 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.900245 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850711 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.817676 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.816361 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.904668 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.905642 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.654399 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.211513 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.232619 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.649794 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.266457 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.810312 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.809190 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.297617 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.291668 Mulliken atomic charges: 1 1 C -0.073225 2 C -0.147578 3 C -0.147437 4 C -0.081623 5 C -0.190471 6 C -0.191011 7 H 0.150573 8 H 0.099644 9 H 0.099755 10 H 0.149289 11 H 0.182324 12 H 0.183639 13 H 0.095332 14 H 0.094358 15 C 0.345601 16 C -0.211513 17 C -0.232619 18 C 0.350206 19 O -0.266457 20 H 0.189688 21 H 0.190810 22 O -0.297617 23 O -0.291668 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.077347 2 C 0.047398 3 C 0.046676 4 C 0.067666 5 C -0.008147 6 C -0.007372 15 C 0.345601 16 C -0.021825 17 C -0.041810 18 C 0.350206 19 O -0.266457 22 O -0.297617 23 O -0.291668 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.0921 Y= -0.6772 Z= -1.2340 Tot= 6.2526 N-N= 4.897116530917D+02 E-N=-8.803092747685D+02 KE=-4.764016429149D+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 -0.023644812 -0.020239644 -0.039121398 2 6 -0.018533719 0.002378134 -0.031011536 3 6 -0.019210701 -0.003400998 -0.029699189 4 6 -0.023901889 0.020553334 -0.041290763 5 6 0.021529523 -0.021460557 -0.098129023 6 6 0.019537330 0.020734282 -0.092970506 7 1 0.000917449 -0.002601705 0.000072164 8 1 -0.000363327 0.000278263 -0.001157441 9 1 -0.000383435 -0.000356651 -0.001098750 10 1 0.000896206 0.003038137 -0.001467768 11 1 0.008232308 0.001367962 -0.019045708 12 1 0.008393865 -0.001446955 -0.019135729 13 1 -0.015718559 -0.001006727 -0.010898054 14 1 -0.014594836 -0.000610916 -0.009746134 15 6 0.003784327 0.003276004 0.060646319 16 6 0.001297868 0.020276622 0.074884194 17 6 0.001441535 -0.019489065 0.078561254 18 6 0.000767724 -0.000016036 0.062290031 19 8 0.018118243 0.000220790 0.030515710 20 1 0.005010989 0.006699553 0.029878388 21 1 0.006591720 -0.004807822 0.032346669 22 8 0.010830820 -0.021159813 0.014949324 23 8 0.009001371 0.017773807 0.010627945 ------------------------------------------------------------------- Cartesian Forces: Max 0.098129023 RMS 0.028011518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.252067369 RMS 0.044142557 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 --- 0.00500 0.00868 0.00951 0.00982 0.01234 Eigenvalues --- 0.01326 0.01440 0.01523 0.01577 0.01670 Eigenvalues --- 0.01798 0.02121 0.02124 0.02445 0.03196 Eigenvalues --- 0.03834 0.04255 0.05313 0.05605 0.06343 Eigenvalues --- 0.06975 0.07570 0.07776 0.08329 0.09652 Eigenvalues --- 0.15325 0.15483 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16904 0.21154 0.22000 0.22546 Eigenvalues --- 0.24580 0.25000 0.25000 0.27781 0.28740 Eigenvalues --- 0.30334 0.31009 0.31009 0.31090 0.32240 Eigenvalues --- 0.32428 0.32977 0.33200 0.33560 0.33561 Eigenvalues --- 0.33686 0.33686 0.34050 0.37449 0.41348 Eigenvalues --- 0.42991 0.50566 0.53817 0.55636 0.96927 Eigenvalues --- 0.969711000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.15141784D-01 EMin= 5.00474798D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.828 Iteration 1 RMS(Cart)= 0.18553839 RMS(Int)= 0.01340327 Iteration 2 RMS(Cart)= 0.02531521 RMS(Int)= 0.00202183 Iteration 3 RMS(Cart)= 0.00069785 RMS(Int)= 0.00199853 Iteration 4 RMS(Cart)= 0.00000117 RMS(Int)= 0.00199853 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00199853 Iteration 1 RMS(Cart)= 0.00041661 RMS(Int)= 0.00015761 Iteration 2 RMS(Cart)= 0.00013104 RMS(Int)= 0.00017405 Iteration 3 RMS(Cart)= 0.00004308 RMS(Int)= 0.00018567 Iteration 4 RMS(Cart)= 0.00001420 RMS(Int)= 0.00019002 Iteration 5 RMS(Cart)= 0.00000468 RMS(Int)= 0.00019151 Iteration 6 RMS(Cart)= 0.00000154 RMS(Int)= 0.00019200 Iteration 7 RMS(Cart)= 0.00000051 RMS(Int)= 0.00019217 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80007 -0.00525 0.00000 -0.00837 -0.00844 2.79162 R2 2.53605 0.00901 0.00000 0.00739 0.00779 2.54384 R3 2.08078 0.00259 0.00000 0.00330 0.00330 2.08408 R4 4.07632 0.23988 0.00000 0.00000 0.00000 4.07632 R5 2.87548 -0.01466 0.00000 -0.02832 -0.02992 2.84557 R6 2.12695 0.00102 0.00000 0.00135 0.00135 2.12830 R7 2.12696 -0.02444 0.00000 -0.05027 -0.05178 2.07518 R8 2.80007 0.00142 0.00000 0.00043 0.00028 2.80035 R9 2.12696 0.00096 0.00000 0.00127 0.00127 2.12823 R10 2.12695 -0.04039 0.00000 -0.07485 -0.07507 2.05188 R11 2.53605 0.00851 0.00000 0.00647 0.00610 2.54216 R12 2.08078 0.00303 0.00000 0.00385 0.00385 2.08463 R13 3.96842 0.25207 0.00000 0.00000 0.00000 3.96842 R14 2.73580 -0.05113 0.00000 -0.06359 -0.06355 2.67225 R15 2.07864 0.00793 0.00000 0.01007 0.01007 2.08871 R16 2.07864 0.00812 0.00000 0.01031 0.01031 2.08894 R17 2.95389 -0.00016 0.00000 -0.03038 -0.03222 2.92167 R18 3.06150 -0.00931 0.00000 -0.05025 -0.04960 3.01190 R19 2.82980 0.01862 0.00000 0.02550 0.02619 2.85599 R20 2.66308 0.02719 0.00000 0.02700 0.02558 2.68866 R21 2.29895 0.01992 0.00000 0.01284 0.01284 2.31179 R22 2.54867 0.08568 0.00000 0.09348 0.09682 2.64549 R23 2.06074 0.00865 0.00000 0.01418 0.01621 2.07695 R24 2.82980 0.01795 0.00000 0.02425 0.02468 2.85447 R25 2.06074 -0.00003 0.00000 -0.00016 -0.00048 2.06026 R26 2.66304 0.02763 0.00000 0.02729 0.02570 2.68874 R27 2.29877 0.02376 0.00000 0.01531 0.01531 2.31408 A1 2.15352 0.04857 0.00000 0.07877 0.07470 2.22822 A2 2.01163 -0.02330 0.00000 -0.03766 -0.03915 1.97248 A3 2.11804 -0.02527 0.00000 -0.04110 -0.04257 2.07547 A4 2.02333 -0.02791 0.00000 -0.04517 -0.04762 1.97571 A5 1.88624 -0.00096 0.00000 0.01061 0.01265 1.89889 A6 1.88617 0.02332 0.00000 0.01545 0.01555 1.90172 A7 1.90259 0.02204 0.00000 0.03321 0.03370 1.93629 A8 1.90261 0.00336 0.00000 0.01853 0.02021 1.92283 A9 1.85578 -0.01994 0.00000 -0.03299 -0.03402 1.82177 A10 2.02333 -0.02045 0.00000 -0.02905 -0.02996 1.99337 A11 1.90262 0.02139 0.00000 0.03264 0.03371 1.93633 A12 1.90258 0.00646 0.00000 0.02368 0.02226 1.92484 A13 1.88618 -0.00265 0.00000 0.00727 0.00703 1.89321 A14 1.88623 0.01474 0.00000 -0.00476 -0.00336 1.88287 A15 1.85579 -0.02024 0.00000 -0.03131 -0.03097 1.82482 A16 2.15352 0.04378 0.00000 0.06983 0.06484 2.21836 A17 2.01163 -0.02092 0.00000 -0.03323 -0.03467 1.97696 A18 2.11804 -0.02286 0.00000 -0.03661 -0.03791 2.08013 A19 2.10634 -0.02330 0.00000 -0.03960 -0.04211 2.06423 A20 2.12643 0.01434 0.00000 0.02448 0.02558 2.15201 A21 2.05042 0.00896 0.00000 0.01512 0.01624 2.06666 A22 2.10634 -0.02068 0.00000 -0.03477 -0.03650 2.06983 A23 2.12643 0.01303 0.00000 0.02207 0.02281 2.14923 A24 2.05042 0.00765 0.00000 0.01270 0.01342 2.06384 A25 1.81112 0.06434 0.00000 0.01941 0.01716 1.82828 A26 1.82941 0.04611 0.00000 -0.02518 -0.02677 1.80265 A27 1.88964 -0.00372 0.00000 -0.00347 -0.00225 1.88739 A28 2.35077 0.00162 0.00000 0.00138 -0.00047 2.35030 A29 2.04277 0.00210 0.00000 0.00208 0.00009 2.04286 A30 1.88456 -0.00549 0.00000 -0.00795 -0.00933 1.87523 A31 2.12317 0.03450 0.00000 0.04177 0.03211 2.15529 A32 2.27545 -0.02901 0.00000 -0.03381 -0.03761 2.23784 A33 1.88455 -0.00383 0.00000 -0.00406 -0.00483 1.87972 A34 2.27546 -0.03567 0.00000 -0.04882 -0.05194 2.22352 A35 2.12317 0.03950 0.00000 0.05288 0.04361 2.16678 A36 1.88966 -0.00453 0.00000 -0.00530 -0.00436 1.88530 A37 2.35075 0.00281 0.00000 0.00345 0.00197 2.35272 A38 2.04277 0.00172 0.00000 0.00185 0.00017 2.04294 A39 1.87637 0.01757 0.00000 0.02078 0.02072 1.89709 A40 1.97154 0.06037 0.00000 0.10375 0.10572 2.07726 A41 2.07089 0.04972 0.00000 0.07907 0.08195 2.15284 D1 0.00067 -0.05447 0.00000 -0.13671 -0.13754 -0.13686 D2 2.14150 -0.04579 0.00000 -0.11633 -0.11721 2.02430 D3 -2.14013 -0.05771 0.00000 -0.14162 -0.14261 -2.28275 D4 -3.14100 -0.00272 0.00000 -0.00769 -0.00761 3.13458 D5 -1.00017 0.00595 0.00000 0.01269 0.01272 -0.98745 D6 1.00138 -0.00597 0.00000 -0.01260 -0.01269 0.98869 D7 -0.00009 0.05843 0.00000 0.14640 0.14631 0.14622 D8 3.14152 0.04871 0.00000 0.12039 0.12070 -3.02096 D9 -3.14159 0.00363 0.00000 0.00976 0.00965 -3.13194 D10 0.00002 -0.00609 0.00000 -0.01625 -0.01596 -0.01594 D11 -0.00089 -0.00244 0.00000 -0.00599 -0.00509 -0.00599 D12 2.13124 -0.00359 0.00000 0.00872 0.00887 2.14012 D13 -2.13307 -0.01244 0.00000 0.00228 0.00344 -2.12962 D14 -2.13309 0.00129 0.00000 -0.01407 -0.01343 -2.14652 D15 -0.00095 0.00014 0.00000 0.00064 0.00054 -0.00041 D16 2.01793 -0.00871 0.00000 -0.00581 -0.00490 2.01303 D17 2.13123 0.01113 0.00000 -0.00312 -0.00305 2.12817 D18 -2.01982 0.00998 0.00000 0.01159 0.01091 -2.00891 D19 -0.00094 0.00113 0.00000 0.00514 0.00548 0.00454 D20 0.61525 -0.00055 0.00000 -0.02793 -0.03050 0.58476 D21 -1.59765 0.01637 0.00000 0.00577 0.00516 -1.59249 D22 2.63679 -0.00044 0.00000 -0.02481 -0.02583 2.61096 D23 0.00062 0.05831 0.00000 0.14629 0.14604 0.14667 D24 -3.14105 0.00339 0.00000 0.01023 0.01043 -3.13062 D25 -2.14020 0.04660 0.00000 0.11802 0.11753 -2.02267 D26 1.00131 -0.00832 0.00000 -0.01804 -0.01808 0.98323 D27 2.14143 0.06410 0.00000 0.15333 0.15181 2.29324 D28 -1.00024 0.00918 0.00000 0.01728 0.01620 -0.98405 D29 1.71421 -0.01914 0.00000 -0.01347 -0.01545 1.69876 D30 -0.49872 -0.00783 0.00000 0.01029 0.00960 -0.48912 D31 -2.52022 -0.00168 0.00000 0.01997 0.01831 -2.50190 D32 -0.00003 -0.05951 0.00000 -0.14954 -0.14898 -0.14902 D33 3.14155 -0.05020 0.00000 -0.12389 -0.12278 3.01877 D34 -3.14154 -0.00134 0.00000 -0.00545 -0.00624 3.13540 D35 0.00004 0.00796 0.00000 0.02020 0.01996 0.02000 D36 -0.00027 -0.00024 0.00000 -0.00025 0.00083 0.00056 D37 3.14131 0.00907 0.00000 0.02467 0.02517 -3.11671 D38 3.14134 -0.00915 0.00000 -0.02481 -0.02407 3.11726 D39 -0.00027 0.00016 0.00000 0.00011 0.00027 0.00000 D40 0.58822 -0.01432 0.00000 -0.04465 -0.04361 0.54462 D41 -0.67730 -0.02574 0.00000 -0.03798 -0.03897 -0.71627 D42 -0.00007 -0.00190 0.00000 -0.00409 -0.00348 -0.00355 D43 3.14157 -0.06415 0.00000 -0.17182 -0.17435 2.96722 D44 -3.14158 0.02982 0.00000 0.07874 0.07971 -3.06187 D45 0.00005 -0.03244 0.00000 -0.08899 -0.09116 -0.09110 D46 0.00002 0.00028 0.00000 -0.00087 -0.00193 -0.00190 D47 3.14155 -0.02504 0.00000 -0.06698 -0.06833 3.07322 D48 0.00008 0.00261 0.00000 0.00702 0.00713 0.00722 D49 -3.14155 -0.06191 0.00000 -0.16800 -0.16230 2.97933 D50 -3.14156 0.07218 0.00000 0.19445 0.18863 -2.95293 D51 -0.00001 0.00765 0.00000 0.01943 0.01919 0.01919 D52 2.31677 0.12007 0.00000 0.28555 0.28332 2.60009 D53 -0.82477 0.04234 0.00000 0.07613 0.07535 -0.74943 D54 -0.00007 -0.00251 0.00000 -0.00776 -0.00849 -0.00856 D55 -3.14159 -0.03139 0.00000 -0.08301 -0.08508 3.05651 D56 3.14156 0.05524 0.00000 0.14887 0.15410 -2.98753 D57 0.00004 0.02636 0.00000 0.07362 0.07751 0.07755 D58 0.92326 -0.04303 0.00000 -0.07288 -0.07144 0.85182 D59 -2.21838 -0.11514 0.00000 -0.26844 -0.26680 -2.48517 D60 0.00003 0.00127 0.00000 0.00504 0.00625 0.00628 D61 3.14156 0.02432 0.00000 0.06510 0.06725 -3.07437 Item Value Threshold Converged? Maximum Force 0.115479 0.000450 NO RMS Force 0.030932 0.000300 NO Maximum Displacement 1.034326 0.001800 NO RMS Displacement 0.203594 0.001200 NO Predicted change in Energy=-2.461064D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.099893 -1.298742 -0.182347 2 6 0 -1.261062 -0.728344 -0.113416 3 6 0 -1.274058 0.777405 -0.117071 4 6 0 0.070759 1.396613 -0.180481 5 6 0 1.243203 0.770980 -0.389435 6 6 0 1.257097 -0.643046 -0.389813 7 1 0 0.106229 -2.401525 -0.172373 8 1 0 -1.870048 -1.138223 -0.967563 9 1 0 -1.889611 1.172590 -0.973381 10 1 0 0.043694 2.499382 -0.171224 11 1 0 2.198911 1.306331 -0.536743 12 1 0 2.224686 -1.156733 -0.537645 13 1 0 -1.762383 -1.109144 0.786346 14 1 0 -1.771827 1.151724 0.772361 15 6 0 1.700468 1.205390 2.116044 16 6 0 0.282601 0.777475 1.814961 17 6 0 0.247833 -0.621292 1.860257 18 6 0 1.637993 -1.104469 2.200357 19 8 0 2.478339 0.035220 2.339450 20 1 0 -0.563098 1.477207 1.758929 21 1 0 -0.633021 -1.263061 1.830958 22 8 0 2.138631 -2.197376 2.433720 23 8 0 2.258994 2.282676 2.271224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477262 0.000000 3 C 2.490459 1.505809 0.000000 4 C 2.695513 2.508722 1.481882 0.000000 5 C 2.373561 2.931808 2.531961 1.345252 0.000000 6 C 1.346143 2.534718 2.915272 2.368845 1.414094 7 H 1.102846 2.161595 3.466099 3.798312 3.377071 8 H 2.126734 1.126247 2.179030 3.288104 3.697515 9 H 3.269762 2.179029 1.126208 2.126483 3.211978 10 H 3.798556 3.481946 2.169011 1.103140 2.115139 11 H 3.364206 4.036152 3.537995 2.159654 1.105296 12 H 2.158969 3.537502 4.019823 3.359545 2.168260 13 H 2.107697 1.098136 2.147950 3.251766 3.735087 14 H 3.227938 2.140126 1.085808 2.088780 3.253481 15 C 3.757009 4.180966 3.744032 2.822507 2.583646 16 C 2.886745 2.892926 2.481115 2.100000 2.404612 17 C 2.157094 2.486686 2.860477 2.875397 2.826711 18 C 2.842670 3.728208 4.170367 3.792100 3.221830 19 O 3.714286 4.536816 4.545967 3.741642 3.084432 20 H 3.451667 2.976119 2.124750 2.041956 2.894296 21 H 2.142856 2.112096 2.892965 3.408088 3.547912 22 O 3.436248 4.494871 5.196374 4.901724 4.193225 23 O 4.848533 5.209946 4.522416 3.403577 3.224308 6 7 8 9 10 6 C 0.000000 7 H 2.112824 0.000000 8 H 3.218390 2.476678 0.000000 9 H 3.679519 4.171246 2.310903 0.000000 10 H 3.375645 4.901306 4.186733 2.478205 0.000000 11 H 2.169947 4.273205 4.766328 4.113946 2.490369 12 H 1.105422 2.484107 4.117283 4.747952 4.272958 13 H 3.273814 2.465989 1.757450 2.884291 4.147326 14 H 3.707590 4.128583 2.877644 1.749836 2.450032 15 C 3.145252 4.559417 5.267802 4.736485 3.106592 16 C 2.797954 3.753218 4.005775 3.556610 2.639503 17 C 2.466150 2.705709 3.570602 3.976957 3.729236 18 C 2.658378 3.107813 4.726861 5.263232 4.599340 19 O 3.066000 4.227752 5.587645 5.598880 4.278210 20 H 3.525007 4.384346 3.997793 3.052532 2.266833 21 H 2.981407 2.419902 3.062277 3.921191 4.315398 22 O 3.341464 3.311201 5.362839 6.260331 5.764897 23 O 4.079799 5.705024 6.264285 5.382441 3.304552 11 12 13 14 15 11 H 0.000000 12 H 2.463199 0.000000 13 H 4.824618 4.201421 0.000000 14 H 4.183829 4.797625 2.260930 0.000000 15 C 2.701095 3.591169 4.372242 3.723600 0.000000 16 C 3.079358 3.612148 2.966368 2.334042 1.511327 17 C 3.642533 3.153502 2.330720 2.899333 2.347838 18 C 3.690298 2.800642 3.682664 4.330872 2.312241 19 O 3.156943 3.124543 4.658909 4.665433 1.422776 20 H 3.595554 4.470306 3.012211 1.593827 2.307628 21 H 4.497513 3.713229 1.546081 2.872054 3.408767 22 O 4.593827 3.149501 4.372185 5.410015 3.445536 23 O 2.973472 4.440772 5.466331 4.446702 1.223347 16 17 18 19 20 16 C 0.000000 17 C 1.399932 0.000000 18 C 2.351028 1.510521 0.000000 19 O 2.376404 2.373982 1.422820 0.000000 20 H 1.099077 2.252016 3.421215 3.415651 0.000000 21 H 2.236606 1.090243 2.306320 3.409495 2.742106 22 O 3.560541 2.527452 1.224558 2.260260 4.610558 23 O 2.525853 3.556218 3.444330 2.259164 2.979165 21 22 23 21 H 0.000000 22 O 2.986355 0.000000 23 O 4.596719 4.484613 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 -1.328069 1.333276 0.513051 2 6 0 -2.305526 0.808524 -0.462405 3 6 0 -2.323908 -0.695506 -0.533246 4 6 0 -1.359813 -1.358567 0.376063 5 6 0 -0.616125 -0.776817 1.334290 6 6 0 -0.600116 0.635428 1.404787 7 1 0 -1.312166 2.435117 0.557362 8 1 0 -3.325533 1.211968 -0.206963 9 1 0 -3.353594 -1.096225 -0.315269 10 1 0 -1.378542 -2.459168 0.303646 11 1 0 0.000997 -1.346274 2.053010 12 1 0 0.029900 1.113631 2.177029 13 1 0 -2.084799 1.231502 -1.451482 14 1 0 -2.110466 -1.027355 -1.544828 15 6 0 1.382251 -1.151016 -0.259980 16 6 0 0.121489 -0.687562 -0.952655 17 6 0 0.131150 0.712333 -0.949196 18 6 0 1.400701 1.161146 -0.264741 19 8 0 2.118245 0.000061 0.137042 20 1 0 -0.552723 -1.361535 -1.499618 21 1 0 -0.546207 1.380503 -1.481516 22 8 0 1.935040 2.244102 -0.061683 23 8 0 1.899332 -2.240363 -0.053757 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2758711 0.9194036 0.6740296 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.8347849039 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = 0.739533390515E-02 A.U. after 16 cycles Convg = 0.3014D-08 -V/T = 1.0002 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 -0.008262081 -0.036969305 -0.018095586 2 6 -0.009267650 0.003306394 -0.038940209 3 6 -0.007466645 -0.002664086 -0.043998440 4 6 -0.014102696 0.034646386 -0.024337399 5 6 0.028503481 -0.003988130 -0.031856978 6 6 0.024462062 0.001098587 -0.027275049 7 1 0.000949105 -0.004207602 0.001275671 8 1 0.001101374 0.002269705 -0.003795767 9 1 0.000959393 -0.002476333 -0.004170809 10 1 0.000593299 0.004219074 0.000151859 11 1 -0.002933932 0.001329808 0.001297192 12 1 -0.003134147 -0.001350204 0.001502298 13 1 -0.022649460 -0.006181281 0.006641147 14 1 -0.027100331 0.007072829 0.015398490 15 6 -0.008105765 -0.013063758 0.012644969 16 6 0.023381391 -0.020585477 0.049821618 17 6 0.028305119 0.023851555 0.041946810 18 6 -0.009133574 0.012241082 0.008712677 19 8 -0.011262037 0.000714117 -0.004145564 20 1 0.012386502 0.004124543 0.034092063 21 1 0.009938444 -0.006062338 0.031645801 22 8 -0.003913007 0.013916144 -0.004915743 23 8 -0.003248845 -0.011241707 -0.003599051 ------------------------------------------------------------------- Cartesian Forces: Max 0.049821618 RMS 0.018083553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.070324407 RMS 0.012217225 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= -9.15D-02 DEPred=-2.46D-01 R= 3.72D-01 Trust test= 3.72D-01 RLast= 7.72D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00489 0.00921 0.00967 0.00995 0.01269 Eigenvalues --- 0.01312 0.01503 0.01521 0.01662 0.01691 Eigenvalues --- 0.02119 0.02151 0.02387 0.03211 0.03808 Eigenvalues --- 0.04132 0.04664 0.05535 0.05996 0.06273 Eigenvalues --- 0.06942 0.07579 0.08269 0.08596 0.10266 Eigenvalues --- 0.15465 0.15846 0.15875 0.15984 0.15994 Eigenvalues --- 0.16559 0.17244 0.21836 0.22364 0.24421 Eigenvalues --- 0.24702 0.24921 0.24962 0.28451 0.28818 Eigenvalues --- 0.31005 0.31009 0.31122 0.31896 0.32096 Eigenvalues --- 0.32744 0.33101 0.33544 0.33560 0.33636 Eigenvalues --- 0.33686 0.33986 0.35833 0.40467 0.43050 Eigenvalues --- 0.44924 0.50683 0.53328 0.61388 0.96929 Eigenvalues --- 0.970321000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.45104130D-02 EMin= 4.89240176D-03 Quartic linear search produced a step of 0.15727. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.677 Iteration 1 RMS(Cart)= 0.06885399 RMS(Int)= 0.00228432 Iteration 2 RMS(Cart)= 0.00251293 RMS(Int)= 0.00098982 Iteration 3 RMS(Cart)= 0.00000804 RMS(Int)= 0.00098981 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00098981 Iteration 1 RMS(Cart)= 0.00021153 RMS(Int)= 0.00007914 Iteration 2 RMS(Cart)= 0.00006661 RMS(Int)= 0.00008729 Iteration 3 RMS(Cart)= 0.00002118 RMS(Int)= 0.00009284 Iteration 4 RMS(Cart)= 0.00000673 RMS(Int)= 0.00009484 Iteration 5 RMS(Cart)= 0.00000214 RMS(Int)= 0.00009550 Iteration 6 RMS(Cart)= 0.00000068 RMS(Int)= 0.00009571 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79162 0.01920 -0.00133 0.03723 0.03582 2.82744 R2 2.54384 0.02720 0.00122 0.02852 0.03006 2.57390 R3 2.08408 0.00422 0.00052 0.00661 0.00713 2.09120 R4 4.07632 0.06588 0.00000 0.00000 0.00000 4.07632 R5 2.84557 0.01047 -0.00470 0.03214 0.02675 2.87232 R6 2.12830 0.00146 0.00021 0.00239 0.00260 2.13090 R7 2.07518 0.02507 -0.00814 0.06580 0.05743 2.13260 R8 2.80035 0.01937 0.00004 0.03543 0.03543 2.83578 R9 2.12823 0.00178 0.00020 0.00307 0.00327 2.13149 R10 2.05188 0.03992 -0.01181 0.10668 0.09458 2.14646 R11 2.54216 0.03383 0.00096 0.03851 0.03922 2.58138 R12 2.08463 0.00420 0.00061 0.00634 0.00695 2.09158 R13 3.96842 0.07032 0.00000 0.00000 0.00000 3.96842 R14 2.67225 0.01111 -0.00999 0.04632 0.03639 2.70864 R15 2.08871 -0.00207 0.00158 -0.00804 -0.00646 2.08225 R16 2.08894 -0.00232 0.00162 -0.00861 -0.00699 2.08195 R17 2.92167 0.02135 -0.00507 0.13435 0.12853 3.05020 R18 3.01190 0.02324 -0.00780 0.13867 0.13122 3.14311 R19 2.85599 -0.01671 0.00412 -0.04240 -0.03803 2.81797 R20 2.68866 -0.01755 0.00402 -0.03908 -0.03578 2.65287 R21 2.31179 -0.01184 0.00202 -0.01480 -0.01278 2.29901 R22 2.64549 -0.00724 0.01523 -0.05025 -0.03353 2.61196 R23 2.07695 -0.00045 0.00255 -0.01142 -0.00786 2.06910 R24 2.85447 -0.01979 0.00388 -0.04736 -0.04320 2.81127 R25 2.06026 0.00631 -0.00008 0.01281 0.01232 2.07258 R26 2.68874 -0.01658 0.00404 -0.03753 -0.03419 2.65455 R27 2.31408 -0.01496 0.00241 -0.01825 -0.01584 2.29824 A1 2.22822 -0.00137 0.01175 -0.03737 -0.02921 2.19901 A2 1.97248 0.00112 -0.00616 0.01700 0.01000 1.98248 A3 2.07547 -0.00072 -0.00670 0.01174 0.00407 2.07953 A4 1.97571 0.00418 -0.00749 0.02492 0.01465 1.99036 A5 1.89889 -0.00231 0.00199 0.00116 0.00413 1.90302 A6 1.90172 -0.00172 0.00244 -0.03144 -0.02833 1.87339 A7 1.93629 0.00262 0.00530 0.00362 0.00943 1.94572 A8 1.92283 -0.00504 0.00318 -0.02408 -0.01989 1.90294 A9 1.82177 0.00202 -0.00535 0.02522 0.01931 1.84108 A10 1.99337 -0.00153 -0.00471 -0.00230 -0.00831 1.98506 A11 1.93633 0.00294 0.00530 0.00096 0.00700 1.94333 A12 1.92484 -0.00724 0.00350 -0.02907 -0.02629 1.89855 A13 1.89321 -0.00078 0.00111 0.00843 0.00950 1.90271 A14 1.88287 0.00489 -0.00053 0.00547 0.00567 1.88854 A15 1.82482 0.00216 -0.00487 0.01889 0.01435 1.83917 A16 2.21836 -0.00078 0.01020 -0.02848 -0.02235 2.19601 A17 1.97696 0.00051 -0.00545 0.01156 0.00508 1.98204 A18 2.08013 -0.00069 -0.00596 0.00746 0.00079 2.08092 A19 2.06423 -0.00139 -0.00662 0.01241 0.00293 2.06716 A20 2.15201 -0.00211 0.00402 -0.01758 -0.01299 2.13902 A21 2.06666 0.00334 0.00255 0.00384 0.00686 2.07352 A22 2.06983 -0.00192 -0.00574 0.00594 -0.00189 2.06795 A23 2.14923 -0.00190 0.00359 -0.01447 -0.01048 2.13876 A24 2.06384 0.00371 0.00211 0.00747 0.01001 2.07386 A25 1.82828 0.00473 0.00270 -0.02980 -0.02738 1.80090 A26 1.80265 0.01150 -0.00421 0.01939 0.01437 1.81702 A27 1.88739 0.00445 -0.00035 0.01208 0.01230 1.89969 A28 2.35030 0.00014 -0.00007 0.00008 -0.00050 2.34980 A29 2.04286 -0.00444 0.00001 -0.01113 -0.01159 2.03128 A30 1.87523 -0.00320 -0.00147 -0.00222 -0.00432 1.87091 A31 2.15529 -0.00034 0.00505 -0.02140 -0.02036 2.13493 A32 2.23784 0.00257 -0.00592 0.01211 0.00407 2.24191 A33 1.87972 -0.00250 -0.00076 -0.00413 -0.00550 1.87422 A34 2.22352 0.00176 -0.00817 0.02045 0.00932 2.23284 A35 2.16678 -0.00048 0.00686 -0.02875 -0.02575 2.14102 A36 1.88530 0.00510 -0.00068 0.01495 0.01489 1.90019 A37 2.35272 -0.00019 0.00031 -0.00220 -0.00241 2.35031 A38 2.04294 -0.00489 0.00003 -0.01276 -0.01322 2.02972 A39 1.89709 -0.00385 0.00326 -0.02072 -0.01774 1.87935 A40 2.07726 -0.00537 0.01663 -0.06147 -0.04429 2.03297 A41 2.15284 -0.00132 0.01289 -0.03458 -0.02102 2.13182 D1 -0.13686 -0.01314 -0.02163 -0.10953 -0.13146 -0.26832 D2 2.02430 -0.00855 -0.01843 -0.08662 -0.10546 1.91884 D3 -2.28275 -0.00827 -0.02243 -0.07261 -0.09536 -2.37811 D4 3.13458 -0.00415 -0.00120 -0.03167 -0.03304 3.10153 D5 -0.98745 0.00044 0.00200 -0.00876 -0.00704 -0.99450 D6 0.98869 0.00072 -0.00200 0.00525 0.00305 0.99174 D7 0.14622 0.01158 0.02301 0.10338 0.12579 0.27201 D8 -3.02096 0.00667 0.01898 0.05386 0.07262 -2.94834 D9 -3.13194 0.00224 0.00152 0.02153 0.02262 -3.10932 D10 -0.01594 -0.00267 -0.00251 -0.02799 -0.03054 -0.04648 D11 -0.00599 0.00169 -0.00080 0.00939 0.00913 0.00314 D12 2.14012 0.00182 0.00140 0.01961 0.02099 2.16111 D13 -2.12962 0.00187 0.00054 0.02587 0.02679 -2.10283 D14 -2.14652 -0.00031 -0.00211 -0.01303 -0.01470 -2.16122 D15 -0.00041 -0.00019 0.00008 -0.00281 -0.00284 -0.00325 D16 2.01303 -0.00014 -0.00077 0.00346 0.00296 2.01599 D17 2.12817 -0.00131 -0.00048 -0.03159 -0.03178 2.09639 D18 -2.00891 -0.00118 0.00172 -0.02138 -0.01992 -2.02883 D19 0.00454 -0.00114 0.00086 -0.01511 -0.01412 -0.00958 D20 0.58476 0.00498 -0.00480 -0.00049 -0.00646 0.57830 D21 -1.59249 0.00429 0.00081 0.00586 0.00669 -1.58580 D22 2.61096 0.00258 -0.00406 -0.00061 -0.00512 2.60584 D23 0.14667 0.01094 0.02297 0.09899 0.12154 0.26821 D24 -3.13062 0.00249 0.00164 0.01750 0.01903 -3.11159 D25 -2.02267 0.00879 0.01848 0.09287 0.11100 -1.91167 D26 0.98323 0.00034 -0.00284 0.01137 0.00848 0.99172 D27 2.29324 0.00423 0.02388 0.06406 0.08655 2.37979 D28 -0.98405 -0.00423 0.00255 -0.01744 -0.01596 -1.00001 D29 1.69876 -0.00290 -0.00243 0.01437 0.01053 1.70929 D30 -0.48912 0.00045 0.00151 0.03265 0.03398 -0.45514 D31 -2.50190 -0.00185 0.00288 0.01158 0.01344 -2.48846 D32 -0.14902 -0.01311 -0.02343 -0.11405 -0.13754 -0.28655 D33 3.01877 -0.00623 -0.01931 -0.05348 -0.07300 2.94577 D34 3.13540 -0.00429 -0.00098 -0.02833 -0.02991 3.10549 D35 0.02000 0.00259 0.00314 0.03224 0.03463 0.05463 D36 0.00056 0.00157 0.00013 0.01013 0.01020 0.01076 D37 -3.11671 0.00632 0.00396 0.05753 0.06164 -3.05506 D38 3.11726 -0.00504 -0.00379 -0.04776 -0.05218 3.06508 D39 0.00000 -0.00029 0.00004 -0.00037 -0.00073 -0.00073 D40 0.54462 0.01019 -0.00686 0.03940 0.03310 0.57772 D41 -0.71627 0.00351 -0.00613 0.05713 0.05197 -0.66430 D42 -0.00355 0.00225 -0.00055 0.02062 0.02001 0.01646 D43 2.96722 -0.00307 -0.02742 -0.04333 -0.07022 2.89700 D44 -3.06187 0.00013 0.01254 0.00460 0.01693 -3.04494 D45 -0.09110 -0.00519 -0.01434 -0.05936 -0.07330 -0.16440 D46 -0.00190 -0.00280 -0.00030 -0.02478 -0.02487 -0.02677 D47 3.07322 -0.00095 -0.01075 -0.01162 -0.02207 3.05114 D48 0.00722 -0.00082 0.00112 -0.00841 -0.00708 0.00014 D49 2.97933 -0.00870 -0.02553 -0.09114 -0.11708 2.86224 D50 -2.95293 0.00524 0.02967 0.06395 0.09371 -2.85921 D51 0.01919 -0.00263 0.00302 -0.01878 -0.01629 0.00289 D52 2.60009 0.00013 0.04456 0.00891 0.05331 2.65340 D53 -0.74943 -0.00701 0.01185 -0.07146 -0.05906 -0.80849 D54 -0.00856 -0.00090 -0.00134 -0.00662 -0.00812 -0.01668 D55 3.05651 -0.00073 -0.01338 -0.00706 -0.02039 3.03612 D56 -2.98753 0.00637 0.02424 0.06694 0.09070 -2.89683 D57 0.07755 0.00655 0.01219 0.06650 0.07843 0.15598 D58 0.85182 0.00684 -0.01124 0.06164 0.05101 0.90283 D59 -2.48517 -0.00236 -0.04196 -0.03045 -0.07167 -2.55684 D60 0.00628 0.00233 0.00098 0.01969 0.02059 0.02687 D61 -3.07437 0.00205 0.01058 0.01978 0.03005 -3.04432 Item Value Threshold Converged? Maximum Force 0.036497 0.000450 NO RMS Force 0.008560 0.000300 NO Maximum Displacement 0.339192 0.001800 NO RMS Displacement 0.069352 0.001200 NO Predicted change in Energy=-2.723405D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.088210 -1.345665 -0.176481 2 6 0 -1.276722 -0.733480 -0.147191 3 6 0 -1.273569 0.786459 -0.138622 4 6 0 0.101045 1.387798 -0.165522 5 6 0 1.254679 0.731348 -0.488294 6 6 0 1.247715 -0.701986 -0.486965 7 1 0 0.078293 -2.451699 -0.141949 8 1 0 -1.880810 -1.140319 -1.008059 9 1 0 -1.873882 1.203095 -0.997855 10 1 0 0.100853 2.494004 -0.128793 11 1 0 2.206258 1.257470 -0.666696 12 1 0 2.193695 -1.237903 -0.665020 13 1 0 -1.792276 -1.105648 0.785153 14 1 0 -1.800723 1.147920 0.800329 15 6 0 1.669583 1.229313 2.216608 16 6 0 0.293131 0.796351 1.840292 17 6 0 0.287334 -0.585805 1.832503 18 6 0 1.655343 -1.038141 2.202744 19 8 0 2.467489 0.089881 2.405840 20 1 0 -0.561349 1.480734 1.858455 21 1 0 -0.580462 -1.256441 1.840654 22 8 0 2.166124 -2.117937 2.431266 23 8 0 2.194263 2.301686 2.450716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496218 0.000000 3 C 2.530184 1.519967 0.000000 4 C 2.733515 2.529505 1.500631 0.000000 5 C 2.402470 2.944497 2.552909 1.366009 0.000000 6 C 1.362048 2.547395 2.948505 2.405280 1.433351 7 H 1.106618 2.188234 3.509018 3.839637 3.411104 8 H 2.147261 1.127623 2.199350 3.320993 3.688440 9 H 3.319735 2.197852 1.127938 2.151100 3.204699 10 H 3.839986 3.509232 2.191995 1.106816 2.137174 11 H 3.391570 4.045357 3.551043 2.167967 1.101877 12 H 2.164104 3.544909 4.049328 3.394553 2.188821 13 H 2.125694 1.128526 2.168522 3.271959 3.778909 14 H 3.277224 2.170723 1.135858 2.146422 3.342089 15 C 3.854623 4.256855 3.795440 2.856566 2.781475 16 C 2.949170 2.958870 2.524034 2.099999 2.520141 17 C 2.157094 2.527305 2.864413 2.814590 2.838441 18 C 2.865517 3.769884 4.170094 3.729572 3.245506 19 O 3.793434 4.605976 4.577666 3.727808 3.202874 20 H 3.542799 3.071989 2.231051 2.131638 3.060517 21 H 2.126950 2.170206 2.927690 3.388390 3.569740 22 O 3.422641 4.518667 5.183756 4.826804 4.180070 23 O 4.963949 5.292362 4.585460 3.472961 3.462161 6 7 8 9 10 6 C 0.000000 7 H 2.132624 0.000000 8 H 3.201772 2.511563 0.000000 9 H 3.692521 4.230967 2.343447 0.000000 10 H 3.414371 4.945773 4.231832 2.514219 0.000000 11 H 2.188738 4.308310 4.750794 4.093918 2.500217 12 H 1.101721 2.494360 4.090084 4.755464 4.312153 13 H 3.320056 2.484028 1.795731 2.918231 4.168540 14 H 3.791075 4.168435 2.917657 1.800517 2.508226 15 C 3.349207 4.652402 5.349666 4.784308 3.092129 16 C 2.927861 3.811203 4.073060 3.593949 2.606970 17 C 2.513117 2.724650 3.616232 3.985216 3.656048 18 C 2.741112 3.159560 4.777456 5.265207 4.508720 19 O 3.237780 4.319620 5.663551 5.627779 4.219614 20 H 3.679398 4.458115 4.102170 3.155682 2.326882 21 H 3.011222 2.406930 3.133617 3.972327 4.290542 22 O 3.371122 3.330446 5.400219 6.253781 5.664738 23 O 4.306735 5.813253 6.357417 5.445122 3.327645 11 12 13 14 15 11 H 0.000000 12 H 2.495406 0.000000 13 H 4.866257 4.243637 0.000000 14 H 4.268496 4.877989 2.253635 0.000000 15 C 2.932959 3.829573 4.414246 3.749065 0.000000 16 C 3.187110 3.745253 3.013278 2.364180 1.491203 17 C 3.650469 3.208904 2.385782 2.903648 2.313612 18 C 3.715780 2.924688 3.728297 4.323196 2.267540 19 O 3.297269 3.356808 4.711848 4.681319 1.403840 20 H 3.753115 4.620517 3.058845 1.663263 2.273443 21 H 4.513575 3.738273 1.614098 2.890028 3.373872 22 O 4.581741 3.219038 4.404923 5.390886 3.390680 23 O 3.287672 4.715560 5.502410 4.473798 1.216586 16 17 18 19 20 16 C 0.000000 17 C 1.382191 0.000000 18 C 2.313515 1.487661 0.000000 19 O 2.355160 2.353368 1.404728 0.000000 20 H 1.094918 2.234172 3.372979 3.377567 0.000000 21 H 2.230946 1.096763 2.275432 3.379649 2.737300 22 O 3.514318 2.497157 1.216174 2.228437 4.551665 23 O 2.500590 3.515134 3.392103 2.229068 2.935665 21 22 23 21 H 0.000000 22 O 2.938492 0.000000 23 O 4.553190 4.419755 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 -1.444564 1.326137 0.383075 2 6 0 -2.375256 0.640587 -0.566927 3 6 0 -2.273318 -0.875835 -0.547686 4 6 0 -1.259109 -1.400745 0.425835 5 6 0 -0.685734 -0.691897 1.443065 6 6 0 -0.778291 0.738194 1.415344 7 1 0 -1.496265 2.430466 0.334228 8 1 0 -3.429081 0.986236 -0.363177 9 1 0 -3.272485 -1.351736 -0.329907 10 1 0 -1.165779 -2.503575 0.415986 11 1 0 -0.086600 -1.169890 2.234705 12 1 0 -0.248493 1.319795 2.186605 13 1 0 -2.131320 1.012660 -1.604052 14 1 0 -1.987988 -1.236343 -1.586337 15 6 0 1.503093 -1.081236 -0.228477 16 6 0 0.221030 -0.737085 -0.907860 17 6 0 0.126213 0.641711 -0.927373 18 6 0 1.343375 1.180410 -0.262951 19 8 0 2.140652 0.105961 0.165033 20 1 0 -0.343146 -1.466793 -1.497842 21 1 0 -0.538077 1.263232 -1.540006 22 8 0 1.803639 2.293436 -0.094400 23 8 0 2.110034 -2.115083 -0.021442 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2751573 0.8870681 0.6642560 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.4301145156 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.163615094041E-01 A.U. after 15 cycles Convg = 0.9672D-08 -V/T = 0.9997 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 -0.008614211 -0.013969212 -0.022577364 2 6 -0.002883554 0.000699464 -0.016275521 3 6 -0.002687561 -0.000081170 -0.013295338 4 6 -0.008735145 0.013704108 -0.022621329 5 6 0.003179981 -0.018671073 -0.015951661 6 6 0.005244525 0.021276361 -0.015329639 7 1 0.000693878 0.000543845 0.003080743 8 1 0.003161963 0.003683447 -0.000307060 9 1 0.003481485 -0.003572194 0.000152023 10 1 0.000645630 -0.000450185 0.000874141 11 1 -0.002136389 0.000430026 0.000640078 12 1 -0.001676640 -0.000372046 0.000993726 13 1 -0.012285968 0.000220163 -0.008813669 14 1 -0.007832782 -0.002130287 -0.011783007 15 6 -0.005079703 -0.000188815 0.005309106 16 6 0.006712640 0.002859989 0.027754065 17 6 0.003139237 -0.005205709 0.033861618 18 6 -0.005853348 0.000563263 0.006569061 19 8 0.005918291 0.000472461 0.000035124 20 1 0.006928188 0.003723822 0.023711104 21 1 0.009683340 -0.002096346 0.026040939 22 8 0.004996490 -0.009298329 -0.000993759 23 8 0.003999652 0.007858417 -0.001073379 ------------------------------------------------------------------- Cartesian Forces: Max 0.033861618 RMS 0.010501533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.048530736 RMS 0.007552617 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.38D-02 DEPred=-2.72D-02 R= 8.72D-01 SS= 1.41D+00 RLast= 5.24D-01 DXNew= 5.0454D-01 1.5712D+00 Trust test= 8.72D-01 RLast= 5.24D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00491 0.00963 0.00963 0.00995 0.01272 Eigenvalues --- 0.01375 0.01506 0.01558 0.01700 0.01754 Eigenvalues --- 0.02129 0.02169 0.02426 0.03077 0.03657 Eigenvalues --- 0.04063 0.04743 0.05516 0.06158 0.06887 Eigenvalues --- 0.06978 0.07551 0.08401 0.09324 0.10556 Eigenvalues --- 0.14969 0.15433 0.15580 0.15891 0.15939 Eigenvalues --- 0.16402 0.17281 0.21409 0.22050 0.22188 Eigenvalues --- 0.24565 0.24912 0.24942 0.28122 0.29102 Eigenvalues --- 0.31009 0.31060 0.31070 0.31880 0.32052 Eigenvalues --- 0.32637 0.32759 0.33553 0.33560 0.33648 Eigenvalues --- 0.33686 0.33933 0.36226 0.39564 0.42993 Eigenvalues --- 0.45127 0.49307 0.53047 0.78011 0.96944 Eigenvalues --- 1.071051000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.07888048D-02 EMin= 4.91423114D-03 Quartic linear search produced a step of 0.49214. Iteration 1 RMS(Cart)= 0.08965885 RMS(Int)= 0.01537971 Iteration 2 RMS(Cart)= 0.02181949 RMS(Int)= 0.00209963 Iteration 3 RMS(Cart)= 0.00024297 RMS(Int)= 0.00209441 Iteration 4 RMS(Cart)= 0.00000041 RMS(Int)= 0.00209441 Iteration 1 RMS(Cart)= 0.00011761 RMS(Int)= 0.00004213 Iteration 2 RMS(Cart)= 0.00003551 RMS(Int)= 0.00004642 Iteration 3 RMS(Cart)= 0.00001105 RMS(Int)= 0.00004927 Iteration 4 RMS(Cart)= 0.00000345 RMS(Int)= 0.00005028 Iteration 5 RMS(Cart)= 0.00000107 RMS(Int)= 0.00005060 Iteration 6 RMS(Cart)= 0.00000034 RMS(Int)= 0.00005070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82744 -0.00201 0.01763 -0.00483 0.01272 2.84016 R2 2.57390 0.00819 0.01479 0.02133 0.03592 2.60982 R3 2.09120 -0.00045 0.00351 -0.00051 0.00300 2.09420 R4 4.07632 0.04443 0.00000 0.00000 0.00000 4.07631 R5 2.87232 -0.00428 0.01317 -0.01891 -0.00507 2.86725 R6 2.13090 -0.00279 0.00128 -0.00988 -0.00860 2.12230 R7 2.13260 0.01088 0.02826 0.03244 0.05984 2.19244 R8 2.83578 -0.00340 0.01744 -0.01010 0.00734 2.84312 R9 2.13149 -0.00329 0.00161 -0.01170 -0.01009 2.12141 R10 2.14646 0.00077 0.04655 -0.01731 0.03077 2.17723 R11 2.58138 0.00424 0.01930 0.01145 0.03106 2.61245 R12 2.09158 -0.00042 0.00342 -0.00030 0.00312 2.09469 R13 3.96842 0.04853 0.00000 0.00000 0.00000 3.96843 R14 2.70864 -0.01785 0.01791 -0.06630 -0.04828 2.66037 R15 2.08225 -0.00174 -0.00318 -0.00440 -0.00758 2.07467 R16 2.08195 -0.00142 -0.00344 -0.00328 -0.00672 2.07523 R17 3.05020 0.02153 0.06326 0.27912 0.34200 3.39220 R18 3.14311 0.01749 0.06458 0.24679 0.31199 3.45510 R19 2.81797 0.00273 -0.01871 0.01332 -0.00528 2.81269 R20 2.65287 0.00762 -0.01761 0.02327 0.00587 2.65874 R21 2.29901 0.00845 -0.00629 0.01236 0.00607 2.30508 R22 2.61196 0.01815 -0.01650 0.05803 0.04075 2.65272 R23 2.06910 0.00398 -0.00387 0.01821 0.01324 2.08233 R24 2.81127 0.00372 -0.02126 0.01449 -0.00696 2.80431 R25 2.07258 -0.00088 0.00606 -0.00704 -0.00080 2.07178 R26 2.65455 0.00816 -0.01683 0.02403 0.00720 2.66175 R27 2.29824 0.01017 -0.00780 0.01480 0.00700 2.30524 A1 2.19901 -0.00163 -0.01437 0.00335 -0.01772 2.18129 A2 1.98248 0.00079 0.00492 -0.00486 -0.00077 1.98171 A3 2.07953 0.00003 0.00200 -0.01082 -0.00912 2.07041 A4 1.99036 -0.00292 0.00721 -0.03185 -0.02932 1.96104 A5 1.90302 0.00087 0.00203 0.01158 0.01430 1.91732 A6 1.87339 0.00325 -0.01394 0.02124 0.00847 1.88185 A7 1.94572 0.00074 0.00464 0.00793 0.01461 1.96033 A8 1.90294 -0.00184 -0.00979 -0.00862 -0.01804 1.88490 A9 1.84108 0.00023 0.00950 0.00276 0.01212 1.85320 A10 1.98506 0.00213 -0.00409 0.00296 -0.00730 1.97776 A11 1.94333 0.00079 0.00344 0.01764 0.02264 1.96597 A12 1.89855 -0.00213 -0.01294 -0.01194 -0.02274 1.87581 A13 1.90271 -0.00165 0.00468 0.00462 0.01089 1.91360 A14 1.88854 -0.00040 0.00279 -0.03838 -0.03535 1.85320 A15 1.83917 0.00115 0.00706 0.02498 0.03124 1.87041 A16 2.19601 -0.00219 -0.01100 -0.00787 -0.02672 2.16929 A17 1.98204 0.00119 0.00250 -0.00122 -0.00074 1.98130 A18 2.08092 -0.00016 0.00039 -0.00989 -0.01144 2.06948 A19 2.06716 0.00024 0.00144 -0.01611 -0.02051 2.04665 A20 2.13902 -0.00162 -0.00639 -0.00313 -0.00917 2.12984 A21 2.07352 0.00113 0.00338 0.01396 0.01756 2.09109 A22 2.06795 0.00128 -0.00093 -0.00552 -0.01257 2.05538 A23 2.13876 -0.00189 -0.00516 -0.00665 -0.01090 2.12785 A24 2.07386 0.00039 0.00493 0.00755 0.01312 2.08698 A25 1.80090 0.01483 -0.01347 0.06584 0.04963 1.85053 A26 1.81702 0.00802 0.00707 -0.02651 -0.01955 1.79747 A27 1.89969 -0.00116 0.00605 -0.00459 0.00101 1.90070 A28 2.34980 0.00028 -0.00024 0.00263 0.00194 2.35174 A29 2.03128 0.00097 -0.00570 0.00547 -0.00069 2.03059 A30 1.87091 -0.00027 -0.00213 -0.00444 -0.00740 1.86351 A31 2.13493 0.00109 -0.01002 0.01044 0.00040 2.13533 A32 2.24191 -0.00193 0.00200 -0.02240 -0.02745 2.21446 A33 1.87422 -0.00042 -0.00271 0.00264 0.00098 1.87520 A34 2.23284 -0.00204 0.00459 -0.03440 -0.03418 2.19866 A35 2.14102 0.00208 -0.01267 0.03505 0.02261 2.16364 A36 1.90019 -0.00168 0.00733 -0.00969 -0.00369 1.89650 A37 2.35031 0.00094 -0.00119 0.00830 0.00643 2.35674 A38 2.02972 0.00088 -0.00651 0.00741 0.00021 2.02994 A39 1.87935 0.00348 -0.00873 0.01483 0.00595 1.88529 A40 2.03297 -0.00087 -0.02180 -0.01075 -0.03974 1.99322 A41 2.13182 -0.00703 -0.01035 -0.08245 -0.09758 2.03424 D1 -0.26832 -0.00584 -0.06470 -0.10861 -0.17258 -0.44090 D2 1.91884 -0.00634 -0.05190 -0.11251 -0.16392 1.75492 D3 -2.37811 -0.00398 -0.04693 -0.09264 -0.13785 -2.51596 D4 3.10153 -0.00180 -0.01626 -0.04449 -0.06053 3.04100 D5 -0.99450 -0.00230 -0.00347 -0.04839 -0.05187 -1.04636 D6 0.99174 0.00006 0.00150 -0.02852 -0.02580 0.96594 D7 0.27201 0.00677 0.06190 0.11992 0.18133 0.45334 D8 -2.94834 0.00344 0.03574 0.05098 0.08684 -2.86150 D9 -3.10932 0.00260 0.01113 0.05340 0.06498 -3.04434 D10 -0.04648 -0.00072 -0.01503 -0.01554 -0.02950 -0.07599 D11 0.00314 -0.00064 0.00449 -0.01330 -0.00883 -0.00569 D12 2.16111 -0.00059 0.01033 0.00901 0.01829 2.17939 D13 -2.10283 -0.00001 0.01319 0.04216 0.05528 -2.04755 D14 -2.16122 -0.00013 -0.00724 -0.01050 -0.01673 -2.17795 D15 -0.00325 -0.00008 -0.00140 0.01181 0.01039 0.00714 D16 2.01599 0.00050 0.00146 0.04497 0.04739 2.06338 D17 2.09639 0.00028 -0.01564 -0.01321 -0.02881 2.06758 D18 -2.02883 0.00033 -0.00980 0.00910 -0.00169 -2.03052 D19 -0.00958 0.00091 -0.00695 0.04226 0.03530 0.02572 D20 0.57830 -0.00381 -0.00318 -0.04950 -0.05191 0.52638 D21 -1.58580 -0.00117 0.00329 -0.01868 -0.01084 -1.59664 D22 2.60584 -0.00121 -0.00252 -0.02509 -0.02531 2.58054 D23 0.26821 0.00719 0.05982 0.13299 0.19178 0.45998 D24 -3.11159 0.00164 0.00936 0.03990 0.04856 -3.06303 D25 -1.91167 0.00588 0.05463 0.10410 0.15869 -1.75298 D26 0.99172 0.00034 0.00418 0.01101 0.01547 1.00719 D27 2.37979 0.00558 0.04259 0.09249 0.13527 2.51506 D28 -1.00001 0.00004 -0.00786 -0.00060 -0.00795 -1.00796 D29 1.70929 -0.00194 0.00518 -0.04481 -0.04261 1.66669 D30 -0.45514 -0.00297 0.01672 -0.01671 0.00014 -0.45500 D31 -2.48846 -0.00146 0.00662 -0.01656 -0.01077 -2.49923 D32 -0.28655 -0.00717 -0.06769 -0.13248 -0.19888 -0.48544 D33 2.94577 -0.00397 -0.03592 -0.06453 -0.10018 2.84560 D34 3.10549 -0.00148 -0.01472 -0.03568 -0.05017 3.05532 D35 0.05463 0.00172 0.01704 0.03227 0.04854 0.10317 D36 0.01076 0.00026 0.00502 0.00546 0.01060 0.02136 D37 -3.05506 0.00356 0.03034 0.07242 0.10387 -2.95119 D38 3.06508 -0.00297 -0.02568 -0.06072 -0.08717 2.97791 D39 -0.00073 0.00034 -0.00036 0.00623 0.00609 0.00536 D40 0.57772 -0.00613 0.01629 -0.16681 -0.15327 0.42445 D41 -0.66430 -0.00557 0.02558 0.00797 0.03129 -0.63300 D42 0.01646 0.00108 0.00985 0.02425 0.03450 0.05096 D43 2.89700 -0.00329 -0.03456 -0.03873 -0.07323 2.82377 D44 -3.04494 -0.00026 0.00833 -0.03385 -0.02540 -3.07034 D45 -0.16440 -0.00463 -0.03607 -0.09683 -0.13313 -0.29753 D46 -0.02677 -0.00166 -0.01224 -0.04007 -0.05258 -0.07935 D47 3.05114 -0.00061 -0.01086 0.00601 -0.00499 3.04615 D48 0.00014 -0.00014 -0.00348 0.00051 -0.00352 -0.00338 D49 2.86224 -0.00120 -0.05762 0.02046 -0.03614 2.82610 D50 -2.85921 0.00396 0.04612 0.06180 0.10483 -2.75439 D51 0.00289 0.00290 -0.00802 0.08175 0.07221 0.07510 D52 2.65340 -0.00019 0.02624 -0.07587 -0.05063 2.60277 D53 -0.80849 -0.00513 -0.02907 -0.14863 -0.17648 -0.98496 D54 -0.01668 -0.00083 -0.00400 -0.02507 -0.02844 -0.04513 D55 3.03612 0.00144 -0.01003 0.06528 0.05557 3.09169 D56 -2.89683 0.00093 0.04464 -0.03048 0.01442 -2.88241 D57 0.15598 0.00321 0.03860 0.05988 0.09843 0.25440 D58 0.90283 0.00188 0.02510 0.10054 0.11950 1.02233 D59 -2.55684 0.00018 -0.03527 0.11629 0.07657 -2.48028 D60 0.02687 0.00157 0.01013 0.04032 0.05018 0.07705 D61 -3.04432 -0.00027 0.01479 -0.03158 -0.01645 -3.06078 Item Value Threshold Converged? Maximum Force 0.019735 0.000450 NO RMS Force 0.004641 0.000300 NO Maximum Displacement 0.378812 0.001800 NO RMS Displacement 0.095939 0.001200 NO Predicted change in Energy=-2.344989D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.120526 -1.273833 -0.118625 2 6 0 -1.277703 -0.728867 -0.201239 3 6 0 -1.306137 0.788097 -0.213959 4 6 0 0.061453 1.410053 -0.133747 5 6 0 1.222654 0.796514 -0.565418 6 6 0 1.255082 -0.610745 -0.543381 7 1 0 0.160285 -2.375594 -0.006122 8 1 0 -1.808473 -1.172822 -1.085820 9 1 0 -1.857824 1.202585 -1.099437 10 1 0 0.040950 2.516074 -0.063088 11 1 0 2.146654 1.360960 -0.746890 12 1 0 2.207502 -1.133529 -0.703243 13 1 0 -1.855748 -1.090358 0.737500 14 1 0 -1.870861 1.131498 0.729752 15 6 0 1.722204 1.156153 2.165840 16 6 0 0.325977 0.753702 1.843431 17 6 0 0.275471 -0.645872 1.939215 18 6 0 1.632353 -1.115279 2.314341 19 8 0 2.492224 -0.001630 2.380551 20 1 0 -0.522086 1.452930 1.921554 21 1 0 -0.632333 -1.252069 2.041112 22 8 0 2.131286 -2.199333 2.567319 23 8 0 2.300764 2.222401 2.293467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502950 0.000000 3 C 2.509186 1.517284 0.000000 4 C 2.684579 2.524455 1.504515 0.000000 5 C 2.387602 2.951474 2.553111 1.382447 0.000000 6 C 1.381057 2.558518 2.936856 2.382473 1.407805 7 H 1.108203 2.194901 3.493212 3.789087 3.391711 8 H 2.160256 1.123075 2.204016 3.327808 3.651963 9 H 3.317907 2.207670 1.122600 2.158523 3.152683 10 H 3.791149 3.505363 2.196203 1.108465 2.146077 11 H 3.382610 4.048621 3.540333 2.174033 1.097866 12 H 2.171850 3.544349 4.034564 3.376339 2.171172 13 H 2.161544 1.160190 2.176222 3.269065 3.838546 14 H 3.235890 2.163224 1.152140 2.134727 3.370387 15 C 3.699863 4.260963 3.869077 2.847923 2.799761 16 C 2.828917 2.991734 2.626372 2.100000 2.570683 17 C 2.157093 2.645898 3.032146 2.927423 3.041516 18 C 2.868813 3.865990 4.318549 3.852034 3.480778 19 O 3.672783 4.626755 4.667194 3.771365 3.305689 20 H 3.465620 3.136470 2.370054 2.136965 3.108059 21 H 2.287299 2.391313 3.114745 3.506886 3.798903 22 O 3.480517 4.631240 5.336303 4.960609 4.428854 23 O 4.774441 5.266780 4.621055 3.400852 3.371751 6 7 8 9 10 6 C 0.000000 7 H 2.145208 0.000000 8 H 3.161572 2.547237 0.000000 9 H 3.645208 4.251054 2.375958 0.000000 10 H 3.388480 4.893455 4.251388 2.530734 0.000000 11 H 2.173463 4.296072 4.709348 4.023085 2.497171 12 H 1.098163 2.493953 4.034348 4.705451 4.292243 13 H 3.398227 2.503835 1.825796 2.938015 4.152681 14 H 3.798394 4.119072 2.934294 1.830616 2.490113 15 C 3.268029 4.430603 5.335082 4.845698 3.105499 16 C 2.902037 3.638789 4.104617 3.692012 2.611897 17 C 2.669112 2.605674 3.710975 4.147427 3.749949 18 C 2.926340 3.023231 4.837736 5.404416 4.622927 19 O 3.232789 4.095101 5.646541 5.699418 4.280064 20 H 3.673281 4.340410 4.194480 3.312591 2.320795 21 H 3.263929 2.466114 3.341750 4.170157 4.368051 22 O 3.601083 3.246307 5.469996 6.397745 5.789957 23 O 4.143414 5.568781 6.311335 5.463120 3.278164 11 12 13 14 15 11 H 0.000000 12 H 2.495613 0.000000 13 H 4.922560 4.311334 0.000000 14 H 4.286438 4.880253 2.221922 0.000000 15 C 2.950610 3.702674 4.459676 3.869506 0.000000 16 C 3.223878 3.686098 3.063260 2.491808 1.488410 17 C 3.839774 3.309553 2.486720 3.037859 2.322002 18 C 3.970818 3.071961 3.828041 4.453250 2.278053 19 O 3.428842 3.297279 4.773867 4.800587 1.406944 20 H 3.775080 4.585846 3.106277 1.828361 2.276970 21 H 4.724791 3.950974 1.795077 2.989149 3.370302 22 O 4.864145 3.440686 4.524876 5.521619 3.404088 23 O 3.163795 4.500137 5.538231 4.586691 1.219798 16 17 18 19 20 16 C 0.000000 17 C 1.403757 0.000000 18 C 2.328404 1.483978 0.000000 19 O 2.356194 2.350282 1.408537 0.000000 20 H 1.101923 2.245302 3.375143 3.378238 0.000000 21 H 2.231715 1.096341 2.285206 3.382555 2.709884 22 O 3.536039 2.500361 1.219880 2.234963 4.560310 23 O 2.501879 3.529065 3.404015 2.233955 2.949388 21 22 23 21 H 0.000000 22 O 2.968466 0.000000 23 O 4.553975 4.433447 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 -1.231026 1.346772 0.483070 2 6 0 -2.322578 0.938141 -0.465821 3 6 0 -2.431784 -0.568748 -0.605497 4 6 0 -1.425429 -1.318254 0.224596 5 6 0 -0.857033 -0.831273 1.386893 6 6 0 -0.744281 0.566309 1.513253 7 1 0 -1.066426 2.441946 0.523240 8 1 0 -3.293754 1.409214 -0.155651 9 1 0 -3.463864 -0.949790 -0.382230 10 1 0 -1.449508 -2.414950 0.065309 11 1 0 -0.347970 -1.487071 2.105289 12 1 0 -0.142510 0.990053 2.328284 13 1 0 -2.068887 1.377398 -1.509246 14 1 0 -2.202216 -0.832004 -1.703413 15 6 0 1.375527 -1.169195 -0.268446 16 6 0 0.169211 -0.641374 -0.962399 17 6 0 0.273005 0.758455 -0.946902 18 6 0 1.533494 1.103240 -0.243708 19 8 0 2.139089 -0.086574 0.205261 20 1 0 -0.423435 -1.252846 -1.661762 21 1 0 -0.277339 1.452230 -1.593248 22 8 0 2.124718 2.139763 0.009629 23 8 0 1.823853 -2.283016 -0.053242 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2666799 0.8635227 0.6542374 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.0203245234 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.351349519375E-01 A.U. after 16 cycles Convg = 0.5167D-08 -V/T = 0.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008709476 -0.015825617 -0.009292684 2 6 0.002047139 -0.003612590 0.010250285 3 6 0.001444380 0.004930921 0.010971431 4 6 -0.008924167 0.009681296 -0.019227215 5 6 -0.001229696 -0.010487322 -0.003230971 6 6 -0.003502276 0.007080345 -0.005260375 7 1 0.000515674 0.001888842 0.001397445 8 1 0.002885943 0.002866062 -0.000022864 9 1 0.002442694 -0.003152640 0.000267926 10 1 0.000870119 -0.001928457 0.002890936 11 1 0.000090195 0.002116317 -0.001320238 12 1 -0.000079108 -0.002145540 -0.001363059 13 1 0.003640879 0.003907798 -0.020962580 14 1 -0.001087675 -0.002492291 -0.017388848 15 6 -0.000147381 0.001506245 0.001027189 16 6 -0.004026414 0.003624860 0.017803173 17 6 -0.003005935 0.004842338 0.000802457 18 6 -0.001446367 -0.001325144 -0.001196905 19 8 0.002486425 0.000392724 0.003704234 20 1 0.007082419 -0.001585480 0.017675967 21 1 0.007137226 -0.000943371 0.013260577 22 8 0.000425636 -0.000701634 -0.000186458 23 8 0.001089768 0.001362338 -0.000599424 ------------------------------------------------------------------- Cartesian Forces: Max 0.020962580 RMS 0.006898200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.019346028 RMS 0.004782635 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= -1.88D-02 DEPred=-2.34D-02 R= 8.01D-01 SS= 1.41D+00 RLast= 8.30D-01 DXNew= 8.4853D-01 2.4886D+00 Trust test= 8.01D-01 RLast= 8.30D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00454 0.00968 0.00980 0.01021 0.01325 Eigenvalues --- 0.01497 0.01585 0.01642 0.01784 0.01902 Eigenvalues --- 0.02157 0.02235 0.02453 0.02546 0.03701 Eigenvalues --- 0.04214 0.04829 0.05592 0.06342 0.07004 Eigenvalues --- 0.07152 0.07444 0.08667 0.09456 0.13212 Eigenvalues --- 0.14519 0.15042 0.15139 0.15691 0.15754 Eigenvalues --- 0.16566 0.17406 0.20446 0.22002 0.23406 Eigenvalues --- 0.24662 0.24998 0.25044 0.28155 0.30205 Eigenvalues --- 0.31009 0.31034 0.31051 0.31664 0.31984 Eigenvalues --- 0.32878 0.33509 0.33560 0.33624 0.33684 Eigenvalues --- 0.33851 0.34191 0.37893 0.39533 0.42986 Eigenvalues --- 0.44847 0.48385 0.52308 0.77784 0.96945 Eigenvalues --- 1.064661000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.21610810D-02 EMin= 4.53862839D-03 Quartic linear search produced a step of 0.23147. Iteration 1 RMS(Cart)= 0.12867387 RMS(Int)= 0.00996206 Iteration 2 RMS(Cart)= 0.02113144 RMS(Int)= 0.00289642 Iteration 3 RMS(Cart)= 0.00033342 RMS(Int)= 0.00289133 Iteration 4 RMS(Cart)= 0.00000371 RMS(Int)= 0.00289133 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00289133 Iteration 1 RMS(Cart)= 0.00026095 RMS(Int)= 0.00009754 Iteration 2 RMS(Cart)= 0.00008060 RMS(Int)= 0.00010748 Iteration 3 RMS(Cart)= 0.00002513 RMS(Int)= 0.00011411 Iteration 4 RMS(Cart)= 0.00000783 RMS(Int)= 0.00011645 Iteration 5 RMS(Cart)= 0.00000244 RMS(Int)= 0.00011720 Iteration 6 RMS(Cart)= 0.00000076 RMS(Int)= 0.00011744 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84016 -0.00839 0.00294 -0.03129 -0.02831 2.81185 R2 2.60982 -0.00055 0.00831 0.00444 0.01268 2.62250 R3 2.09420 -0.00172 0.00069 -0.00629 -0.00560 2.08860 R4 4.07631 0.01877 0.00000 0.00000 0.00000 4.07632 R5 2.86725 0.00052 -0.00117 -0.01202 -0.01248 2.85477 R6 2.12230 -0.00248 -0.00199 -0.01324 -0.01522 2.10708 R7 2.19244 -0.01935 0.01385 -0.05375 -0.03875 2.15369 R8 2.84312 -0.00680 0.00170 -0.02712 -0.02499 2.81813 R9 2.12141 -0.00258 -0.00233 -0.01461 -0.01694 2.10446 R10 2.17723 -0.00365 0.00712 -0.02014 -0.01410 2.16313 R11 2.61245 0.00367 0.00719 0.00925 0.01592 2.62836 R12 2.09469 -0.00176 0.00072 -0.00631 -0.00559 2.08910 R13 3.96843 0.01873 0.00000 0.00000 0.00000 3.96842 R14 2.66037 -0.00270 -0.01117 -0.04048 -0.05228 2.60808 R15 2.07467 0.00138 -0.00175 0.00114 -0.00061 2.07405 R16 2.07523 0.00115 -0.00156 0.00119 -0.00037 2.07486 R17 3.39220 0.00508 0.07916 0.17799 0.25840 3.65061 R18 3.45510 0.01093 0.07222 0.19344 0.26409 3.71920 R19 2.81269 0.00257 -0.00122 0.01568 0.01383 2.82652 R20 2.65874 0.00218 0.00136 0.01788 0.01979 2.67853 R21 2.30508 0.00165 0.00141 0.00875 0.01016 2.31524 R22 2.65272 0.00365 0.00943 0.03417 0.04261 2.69533 R23 2.08233 -0.00747 0.00306 -0.01869 -0.01555 2.06678 R24 2.80431 0.00062 -0.00161 0.01533 0.01377 2.81809 R25 2.07178 -0.00016 -0.00018 0.00291 0.00224 2.07403 R26 2.66175 0.00258 0.00167 0.02060 0.02329 2.68504 R27 2.30524 0.00076 0.00162 0.00936 0.01098 2.31622 A1 2.18129 -0.00899 -0.00410 -0.04986 -0.05823 2.12306 A2 1.98171 0.00469 -0.00018 0.01797 0.01678 1.99849 A3 2.07041 0.00307 -0.00211 0.01089 0.00789 2.07830 A4 1.96104 0.00790 -0.00679 0.02021 0.00883 1.96988 A5 1.91732 -0.00453 0.00331 -0.01136 -0.00687 1.91045 A6 1.88185 -0.00250 0.00196 -0.02750 -0.02592 1.85593 A7 1.96033 -0.00104 0.00338 -0.00297 0.00247 1.96280 A8 1.88490 -0.00103 -0.00418 -0.00266 -0.00474 1.88016 A9 1.85320 0.00079 0.00281 0.02346 0.02582 1.87902 A10 1.97776 -0.00114 -0.00169 -0.01182 -0.01756 1.96020 A11 1.96597 -0.00146 0.00524 -0.02052 -0.01215 1.95381 A12 1.87581 -0.00198 -0.00526 0.00310 -0.00360 1.87221 A13 1.91360 -0.00054 0.00252 -0.01383 -0.01246 1.90114 A14 1.85320 0.00613 -0.00818 0.06533 0.05879 1.91198 A15 1.87041 -0.00053 0.00723 -0.01670 -0.00896 1.86145 A16 2.16929 -0.00629 -0.00618 -0.03661 -0.04649 2.12280 A17 1.98130 0.00318 -0.00017 0.01376 0.01166 1.99296 A18 2.06948 0.00256 -0.00265 0.00414 0.00084 2.07032 A19 2.04665 0.00361 -0.00475 0.00983 0.00048 2.04713 A20 2.12984 -0.00315 -0.00212 -0.01707 -0.01758 2.11227 A21 2.09109 -0.00047 0.00407 0.00457 0.00974 2.10083 A22 2.05538 0.00228 -0.00291 -0.00050 -0.00762 2.04776 A23 2.12785 -0.00275 -0.00252 -0.01254 -0.01400 2.11385 A24 2.08698 0.00054 0.00304 0.00921 0.01331 2.10030 A25 1.85053 -0.00142 0.01149 -0.05022 -0.04178 1.80876 A26 1.79747 0.01398 -0.00453 0.07975 0.06803 1.86550 A27 1.90070 -0.00002 0.00023 -0.00632 -0.00749 1.89321 A28 2.35174 0.00017 0.00045 0.00222 0.00316 2.35490 A29 2.03059 -0.00015 -0.00016 0.00415 0.00448 2.03507 A30 1.86351 -0.00028 -0.00171 0.00528 0.00522 1.86873 A31 2.13533 -0.00010 0.00009 0.01083 0.01304 2.14837 A32 2.21446 0.00060 -0.00635 -0.02186 -0.03334 2.18113 A33 1.87520 -0.00008 0.00023 -0.00502 -0.00529 1.86991 A34 2.19866 0.00082 -0.00791 -0.00634 -0.02209 2.17657 A35 2.16364 -0.00217 0.00523 -0.01871 -0.01071 2.15292 A36 1.89650 0.00060 -0.00085 -0.00062 -0.00196 1.89454 A37 2.35674 -0.00026 0.00149 -0.00019 0.00121 2.35795 A38 2.02994 -0.00035 0.00005 0.00069 0.00065 2.03059 A39 1.88529 -0.00015 0.00138 0.00826 0.01001 1.89530 A40 1.99322 -0.01123 -0.00920 -0.10587 -0.12842 1.86480 A41 2.03424 0.00067 -0.02259 -0.03518 -0.06807 1.96616 D1 -0.44090 -0.00405 -0.03995 -0.09732 -0.13710 -0.57800 D2 1.75492 -0.00303 -0.03794 -0.09494 -0.13260 1.62232 D3 -2.51596 -0.00586 -0.03191 -0.08825 -0.11978 -2.63574 D4 3.04100 -0.00091 -0.01401 -0.03165 -0.04574 2.99526 D5 -1.04636 0.00011 -0.01201 -0.02926 -0.04124 -1.08761 D6 0.96594 -0.00272 -0.00597 -0.02258 -0.02842 0.93752 D7 0.45334 0.00222 0.04197 0.09310 0.13467 0.58801 D8 -2.86150 0.00269 0.02010 0.06867 0.08842 -2.77308 D9 -3.04434 -0.00094 0.01504 0.02481 0.04004 -3.00429 D10 -0.07599 -0.00046 -0.00683 0.00039 -0.00620 -0.08219 D11 -0.00569 0.00237 -0.00204 0.01766 0.01593 0.01024 D12 2.17939 -0.00050 0.00423 -0.02762 -0.02394 2.15546 D13 -2.04755 -0.00325 0.01280 -0.05796 -0.04394 -2.09149 D14 -2.17795 0.00306 -0.00387 0.01935 0.01624 -2.16171 D15 0.00714 0.00019 0.00241 -0.02593 -0.02362 -0.01649 D16 2.06338 -0.00256 0.01097 -0.05626 -0.04363 2.01975 D17 2.06758 0.00333 -0.00667 -0.00596 -0.01386 2.05372 D18 -2.03052 0.00046 -0.00039 -0.05125 -0.05373 -2.08425 D19 0.02572 -0.00229 0.00817 -0.08158 -0.07373 -0.04801 D20 0.52638 0.00938 -0.01202 0.03985 0.02919 0.55557 D21 -1.59664 0.00194 -0.00251 0.03308 0.03598 -1.56066 D22 2.58054 0.00328 -0.00586 0.02509 0.02121 2.60174 D23 0.45998 0.00010 0.04439 0.06457 0.10901 0.56900 D24 -3.06303 -0.00069 0.01124 0.01254 0.02435 -3.03868 D25 -1.75298 0.00336 0.03673 0.11212 0.14738 -1.60560 D26 1.00719 0.00257 0.00358 0.06009 0.06272 1.06991 D27 2.51506 0.00098 0.03131 0.10360 0.13251 2.64757 D28 -1.00796 0.00019 -0.00184 0.05157 0.04784 -0.96011 D29 1.66669 0.00401 -0.00986 0.02662 0.00729 1.67397 D30 -0.45500 0.00305 0.00003 0.00307 -0.00310 -0.45810 D31 -2.49923 0.00089 -0.00249 -0.00528 -0.01386 -2.51309 D32 -0.48544 -0.00233 -0.04604 -0.07784 -0.12446 -0.60990 D33 2.84560 -0.00227 -0.02319 -0.06248 -0.08610 2.75949 D34 3.05532 -0.00148 -0.01161 -0.02469 -0.03773 3.01759 D35 0.10317 -0.00143 0.01123 -0.00933 0.00063 0.10380 D36 0.02136 -0.00004 0.00245 -0.00642 -0.00441 0.01695 D37 -2.95119 -0.00016 0.02404 0.01963 0.04425 -2.90694 D38 2.97791 -0.00042 -0.02018 -0.02390 -0.04559 2.93232 D39 0.00536 -0.00053 0.00141 0.00214 0.00306 0.00842 D40 0.42445 0.01408 -0.03548 0.07798 0.04523 0.46967 D41 -0.63300 0.01282 0.00724 0.23327 0.24082 -0.39219 D42 0.05096 -0.00052 0.00799 -0.01042 -0.00323 0.04772 D43 2.82377 0.00016 -0.01695 -0.03016 -0.04786 2.77591 D44 -3.07034 -0.00065 -0.00588 -0.01358 -0.01959 -3.08992 D45 -0.29753 0.00003 -0.03082 -0.03332 -0.06421 -0.36174 D46 -0.07935 0.00080 -0.01217 0.01718 0.00530 -0.07405 D47 3.04615 0.00091 -0.00115 0.01968 0.01827 3.06442 D48 -0.00338 0.00006 -0.00081 -0.00050 -0.00042 -0.00380 D49 2.82610 -0.00512 -0.00837 -0.10348 -0.10739 2.71872 D50 -2.75439 -0.00045 0.02426 0.01095 0.03223 -2.72215 D51 0.07510 -0.00564 0.01671 -0.09202 -0.07473 0.00037 D52 2.60277 -0.00273 -0.01172 -0.10330 -0.10718 2.49559 D53 -0.98496 -0.00215 -0.04085 -0.11913 -0.14879 -1.13376 D54 -0.04513 0.00041 -0.00658 0.01117 0.00386 -0.04126 D55 3.09169 -0.00158 0.01286 -0.02093 -0.00817 3.08351 D56 -2.88241 0.00482 0.00334 0.10889 0.11158 -2.77083 D57 0.25440 0.00283 0.02278 0.07679 0.09955 0.35395 D58 1.02233 0.00521 0.02766 0.11774 0.14139 1.16372 D59 -2.48028 -0.00031 0.01772 0.00140 0.01818 -2.46209 D60 0.07705 -0.00073 0.01162 -0.01714 -0.00527 0.07177 D61 -3.06078 0.00084 -0.00381 0.00817 0.00421 -3.05657 Item Value Threshold Converged? Maximum Force 0.020140 0.000450 NO RMS Force 0.004166 0.000300 NO Maximum Displacement 0.487367 0.001800 NO RMS Displacement 0.141627 0.001200 NO Predicted change in Energy=-1.527940D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.056996 -1.338460 -0.103068 2 6 0 -1.289358 -0.719427 -0.237904 3 6 0 -1.246535 0.790418 -0.211655 4 6 0 0.142233 1.315035 -0.070077 5 6 0 1.233388 0.647112 -0.615769 6 6 0 1.192288 -0.732398 -0.622395 7 1 0 0.045978 -2.435909 0.027485 8 1 0 -1.790517 -1.115542 -1.151796 9 1 0 -1.709961 1.235791 -1.121084 10 1 0 0.201508 2.411751 0.055792 11 1 0 2.171918 1.175296 -0.827386 12 1 0 2.100196 -1.313280 -0.831709 13 1 0 -1.893030 -1.065171 0.664825 14 1 0 -1.878036 1.132849 0.679545 15 6 0 1.639542 1.299173 2.304615 16 6 0 0.257480 0.834625 1.970982 17 6 0 0.298913 -0.589567 1.905337 18 6 0 1.703000 -1.002029 2.192206 19 8 0 2.490339 0.167363 2.369617 20 1 0 -0.638129 1.426728 2.179458 21 1 0 -0.566277 -1.247586 2.057080 22 8 0 2.285181 -2.073577 2.315374 23 8 0 2.157106 2.387842 2.523641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487969 0.000000 3 C 2.498621 1.510681 0.000000 4 C 2.655069 2.493322 1.491289 0.000000 5 C 2.364161 2.893865 2.516716 1.390870 0.000000 6 C 1.387768 2.511288 2.904399 2.366358 1.380138 7 H 1.105242 2.190859 3.483815 3.753447 3.365819 8 H 2.136078 1.115018 2.193733 3.288365 3.540943 9 H 3.284092 2.186273 1.113634 2.131084 3.043877 10 H 3.756355 3.480404 2.190223 1.105506 2.151679 11 H 3.364001 3.989724 3.494721 2.170867 1.097543 12 H 2.169382 3.492040 4.001327 3.364779 2.154326 13 H 2.113515 1.139684 2.151601 3.216793 3.787654 14 H 3.234842 2.149228 1.144679 2.162548 3.405105 15 C 3.906213 4.372368 3.862627 2.807374 3.019733 16 C 3.010677 3.112389 2.651023 2.099999 2.771072 17 C 2.157094 2.670758 2.962165 2.748511 2.959492 18 C 2.844433 3.865166 4.206088 3.594816 3.290125 19 O 3.781908 4.676715 4.584254 3.575311 3.274539 20 H 3.652312 3.297532 2.548032 2.383662 3.453067 21 H 2.250103 2.463483 3.124640 3.404968 3.738020 22 O 3.369580 4.596769 5.202054 4.665329 4.135216 23 O 5.019501 5.399941 4.649557 3.455141 3.706655 6 7 8 9 10 6 C 0.000000 7 H 2.153676 0.000000 8 H 3.053554 2.550840 0.000000 9 H 3.541963 4.228937 2.352912 0.000000 10 H 3.365598 4.850237 4.227082 2.534094 0.000000 11 H 2.154296 4.276825 4.588472 3.893444 2.488240 12 H 1.097968 2.493656 3.908862 4.593342 4.274170 13 H 3.359592 2.458633 1.820209 2.918460 4.104510 14 H 3.821136 4.106464 2.901160 1.811383 2.519754 15 C 3.590920 4.655707 5.435341 4.791513 2.891882 16 C 3.170967 3.810290 4.212978 3.686818 2.481615 17 C 2.684762 2.645616 3.740111 4.065307 3.526785 18 C 2.873240 3.080220 4.837344 5.256808 4.297980 19 O 3.383288 4.270539 5.689632 5.564984 3.953455 20 H 3.982792 4.474255 4.346077 3.475464 2.487010 21 H 3.246160 2.430272 3.437016 4.192362 4.240919 22 O 3.409349 3.221762 5.436030 6.222726 5.437424 23 O 4.534789 5.827198 6.431661 5.437411 3.148843 11 12 13 14 15 11 H 0.000000 12 H 2.489613 0.000000 13 H 4.875468 4.271653 0.000000 14 H 4.321432 4.908540 2.198121 0.000000 15 C 3.179340 4.107753 4.556105 3.878386 0.000000 16 C 3.407638 3.982986 3.152771 2.513399 1.495731 17 C 3.753754 3.355563 2.563139 3.034532 2.350329 18 C 3.752142 3.065731 3.907468 4.435050 2.304819 19 O 3.367217 3.548661 4.862034 4.782385 1.417418 20 H 4.123190 4.906444 3.174657 1.968114 2.284671 21 H 4.657061 3.931856 1.931818 3.047095 3.378297 22 O 4.521609 3.242900 4.604198 5.503588 3.434008 23 O 3.563688 4.995990 5.637561 4.610647 1.225172 16 17 18 19 20 16 C 0.000000 17 C 1.426306 0.000000 18 C 2.347715 1.491268 0.000000 19 O 2.364277 2.364497 1.420864 0.000000 20 H 1.093693 2.240231 3.373412 3.377791 0.000000 21 H 2.240891 1.097529 2.286520 3.382700 2.678077 22 O 3.561997 2.513102 1.225692 2.250965 4.562494 23 O 2.515252 3.563726 3.436173 2.250621 2.975826 21 22 23 21 H 0.000000 22 O 2.979898 0.000000 23 O 4.566271 4.468114 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 -1.510862 1.250858 0.177063 2 6 0 -2.470542 0.429801 -0.609660 3 6 0 -2.228536 -1.054442 -0.466089 4 6 0 -1.087758 -1.356480 0.445691 5 6 0 -0.790432 -0.544976 1.535451 6 6 0 -1.000764 0.811320 1.390531 7 1 0 -1.567767 2.336913 -0.019927 8 1 0 -3.513549 0.719199 -0.341986 9 1 0 -3.134064 -1.590423 -0.101503 10 1 0 -0.817340 -2.427336 0.493475 11 1 0 -0.212648 -0.929140 2.385853 12 1 0 -0.585031 1.518141 2.120671 13 1 0 -2.305547 0.704059 -1.703478 14 1 0 -2.002922 -1.464577 -1.510684 15 6 0 1.625300 -1.046191 -0.205759 16 6 0 0.362296 -0.807784 -0.970739 17 6 0 0.162763 0.603634 -1.020074 18 6 0 1.296003 1.233662 -0.283385 19 8 0 2.122634 0.203732 0.240810 20 1 0 -0.043958 -1.523832 -1.690737 21 1 0 -0.422187 1.125611 -1.788151 22 8 0 1.653394 2.384604 -0.059947 23 8 0 2.281497 -2.036465 0.093923 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2543260 0.8555757 0.6524524 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8745656572 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.414470127000E-01 A.U. after 16 cycles Convg = 0.7851D-08 -V/T = 0.9991 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 -0.004356364 -0.011884403 -0.003859516 2 6 -0.003943217 -0.006350233 0.013104188 3 6 -0.004959997 0.003249104 0.010968349 4 6 -0.008591757 0.023969781 0.003411860 5 6 0.006521521 0.009526519 0.001256376 6 6 0.007272458 -0.008298992 0.000312012 7 1 0.001429912 0.000806298 0.003771693 8 1 -0.001269017 0.000762618 -0.003985084 9 1 -0.001688168 0.000231816 -0.005444249 10 1 0.000699169 0.000837094 -0.000057136 11 1 0.000882002 0.002633769 -0.002945016 12 1 0.000919357 -0.002606851 -0.002851427 13 1 -0.003201702 -0.000006944 -0.010545781 14 1 0.003710660 0.000598232 -0.011793038 15 6 0.000728508 -0.004342311 -0.000114811 16 6 0.010584217 -0.016575941 -0.013394434 17 6 0.002086298 0.003069485 0.005693598 18 6 0.001884458 0.003473333 0.003150208 19 8 -0.008388517 -0.001050231 0.001296645 20 1 0.004052358 0.001379160 0.005425869 21 1 0.006027395 0.000398770 0.011537818 22 8 -0.005391085 0.012820695 -0.002002950 23 8 -0.005008492 -0.012640768 -0.002935173 ------------------------------------------------------------------- Cartesian Forces: Max 0.023969781 RMS 0.006798600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.021002012 RMS 0.006053065 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= -6.31D-03 DEPred=-1.53D-02 R= 4.13D-01 Trust test= 4.13D-01 RLast= 7.33D-01 DXMaxT set to 8.49D-01 ITU= 0 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00447 0.00974 0.00979 0.01118 0.01418 Eigenvalues --- 0.01572 0.01637 0.01774 0.01879 0.02108 Eigenvalues --- 0.02189 0.02313 0.02359 0.02738 0.03800 Eigenvalues --- 0.04511 0.05058 0.05666 0.06272 0.07201 Eigenvalues --- 0.07270 0.07380 0.08614 0.10060 0.13228 Eigenvalues --- 0.13940 0.14464 0.15521 0.15629 0.15911 Eigenvalues --- 0.16912 0.19653 0.20845 0.21285 0.23978 Eigenvalues --- 0.24514 0.24986 0.25007 0.28180 0.30848 Eigenvalues --- 0.31008 0.31055 0.31122 0.31624 0.32789 Eigenvalues --- 0.33004 0.33552 0.33564 0.33634 0.33685 Eigenvalues --- 0.33994 0.36073 0.38923 0.42744 0.43113 Eigenvalues --- 0.44830 0.48231 0.52185 0.78081 0.96973 Eigenvalues --- 1.091611000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.19374927D-02 EMin= 4.46844757D-03 Quartic linear search produced a step of -0.29444. Iteration 1 RMS(Cart)= 0.09014701 RMS(Int)= 0.00301427 Iteration 2 RMS(Cart)= 0.00415564 RMS(Int)= 0.00105382 Iteration 3 RMS(Cart)= 0.00000937 RMS(Int)= 0.00105380 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00105380 Iteration 1 RMS(Cart)= 0.00054696 RMS(Int)= 0.00019906 Iteration 2 RMS(Cart)= 0.00016491 RMS(Int)= 0.00021906 Iteration 3 RMS(Cart)= 0.00004997 RMS(Int)= 0.00023199 Iteration 4 RMS(Cart)= 0.00001514 RMS(Int)= 0.00023641 Iteration 5 RMS(Cart)= 0.00000459 RMS(Int)= 0.00023779 Iteration 6 RMS(Cart)= 0.00000139 RMS(Int)= 0.00023822 Iteration 7 RMS(Cart)= 0.00000042 RMS(Int)= 0.00023835 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81185 0.00703 0.00834 -0.01014 -0.00187 2.80998 R2 2.62250 0.01280 -0.00373 0.01847 0.01402 2.63652 R3 2.08860 -0.00037 0.00165 -0.00606 -0.00442 2.08419 R4 4.07632 -0.00273 0.00000 0.00000 0.00000 4.07631 R5 2.85477 0.01235 0.00367 0.02495 0.02835 2.88312 R6 2.10708 0.00357 0.00448 -0.00393 0.00056 2.10764 R7 2.15369 0.00162 0.01141 -0.02889 -0.01786 2.13583 R8 2.81813 0.00332 0.00736 -0.01380 -0.00615 2.81198 R9 2.10446 0.00524 0.00499 -0.00163 0.00336 2.10782 R10 2.16313 -0.01606 0.00415 -0.02969 -0.02569 2.13744 R11 2.62836 0.00987 -0.00469 0.02116 0.01706 2.64542 R12 2.08910 0.00086 0.00165 -0.00413 -0.00249 2.08662 R13 3.96842 0.00142 0.00000 0.00000 0.00000 3.96843 R14 2.60808 0.02083 0.01539 0.02499 0.04025 2.64833 R15 2.07405 0.00259 0.00018 0.00371 0.00389 2.07795 R16 2.07486 0.00268 0.00011 0.00354 0.00365 2.07851 R17 3.65061 0.00912 -0.07609 0.19013 0.11434 3.76495 R18 3.71920 0.00168 -0.07776 0.17069 0.09228 3.81148 R19 2.82652 -0.00999 -0.00407 -0.01399 -0.01761 2.80891 R20 2.67853 -0.01218 -0.00583 -0.01412 -0.02011 2.65842 R21 2.31524 -0.01387 -0.00299 -0.00717 -0.01016 2.30508 R22 2.69533 -0.01297 -0.01255 -0.01645 -0.02804 2.66729 R23 2.06678 0.00641 0.00458 -0.00811 -0.00411 2.06267 R24 2.81809 -0.00774 -0.00406 -0.01455 -0.01879 2.79930 R25 2.07403 -0.00596 -0.00066 -0.01198 -0.01158 2.06244 R26 2.68504 -0.01282 -0.00686 -0.01373 -0.02116 2.66388 R27 2.31622 -0.01397 -0.00323 -0.00814 -0.01137 2.30485 A1 2.12306 -0.00390 0.01715 -0.07385 -0.05495 2.06811 A2 1.99849 0.00281 -0.00494 0.03585 0.03077 2.02926 A3 2.07830 0.00177 -0.00232 0.02509 0.02303 2.10133 A4 1.96988 -0.00140 -0.00260 0.02686 0.02577 1.99565 A5 1.91045 0.00108 0.00202 -0.02573 -0.02542 1.88503 A6 1.85593 0.00476 0.00763 0.02649 0.03413 1.89006 A7 1.96280 -0.00267 -0.00073 -0.03704 -0.03712 1.92567 A8 1.88016 -0.00084 0.00139 0.01156 0.00917 1.88933 A9 1.87902 -0.00050 -0.00760 0.00143 -0.00480 1.87422 A10 1.96020 0.01026 0.00517 0.02289 0.02823 1.98844 A11 1.95381 -0.00157 0.00358 -0.03024 -0.02749 1.92632 A12 1.87221 0.00029 0.00106 0.01041 0.01338 1.88559 A13 1.90114 -0.00455 0.00367 -0.01713 -0.01171 1.88943 A14 1.91198 -0.00750 -0.01731 0.00055 -0.01877 1.89322 A15 1.86145 0.00257 0.00264 0.01415 0.01614 1.87760 A16 2.12280 -0.00813 0.01369 -0.07211 -0.05745 2.06535 A17 1.99296 0.00480 -0.00343 0.03233 0.02927 2.02222 A18 2.07032 0.00264 -0.00025 0.02175 0.02115 2.09147 A19 2.04713 0.00151 -0.00014 0.02491 0.02607 2.07319 A20 2.11227 -0.00191 0.00518 -0.02361 -0.01959 2.09268 A21 2.10083 0.00102 -0.00287 0.00638 0.00250 2.10334 A22 2.04776 0.00199 0.00224 0.01881 0.02117 2.06893 A23 2.11385 -0.00173 0.00412 -0.02172 -0.01791 2.09594 A24 2.10030 0.00017 -0.00392 0.00783 0.00364 2.10394 A25 1.80876 0.01061 0.01230 0.00494 0.01598 1.82474 A26 1.86550 -0.01224 -0.02003 -0.02117 -0.04125 1.82425 A27 1.89321 0.00363 0.00221 0.01013 0.01269 1.90590 A28 2.35490 -0.00086 -0.00093 -0.00265 -0.00441 2.35049 A29 2.03507 -0.00278 -0.00132 -0.00764 -0.00978 2.02529 A30 1.86873 -0.00090 -0.00154 -0.00222 -0.00506 1.86367 A31 2.14837 -0.00231 -0.00384 -0.03458 -0.04017 2.10820 A32 2.18113 0.00109 0.00982 -0.01093 -0.00415 2.17698 A33 1.86991 -0.00226 0.00156 -0.00369 -0.00159 1.86832 A34 2.17657 0.00466 0.00650 0.00497 0.01249 2.18906 A35 2.15292 -0.00160 0.00315 -0.03306 -0.03062 2.12231 A36 1.89454 0.00368 0.00058 0.01114 0.01131 1.90585 A37 2.35795 -0.00039 -0.00036 -0.00240 -0.00293 2.35502 A38 2.03059 -0.00328 -0.00019 -0.00936 -0.00971 2.02088 A39 1.89530 -0.00410 -0.00295 -0.01160 -0.01478 1.88052 A40 1.86480 0.00884 0.03781 -0.07449 -0.03412 1.83068 A41 1.96616 -0.01103 0.02004 -0.10359 -0.08359 1.88257 D1 -0.57800 0.00315 0.04037 -0.03917 0.00142 -0.57658 D2 1.62232 -0.00057 0.03904 -0.08797 -0.04807 1.57425 D3 -2.63574 0.00194 0.03527 -0.08492 -0.04865 -2.68439 D4 2.99526 0.00092 0.01347 -0.01586 -0.00259 2.99267 D5 -1.08761 -0.00279 0.01214 -0.06466 -0.05208 -1.13968 D6 0.93752 -0.00029 0.00837 -0.06161 -0.05266 0.88486 D7 0.58801 -0.00128 -0.03965 0.04389 0.00456 0.59256 D8 -2.77308 0.00091 -0.02604 0.07006 0.04372 -2.72936 D9 -3.00429 0.00120 -0.01179 0.02056 0.00946 -2.99483 D10 -0.08219 0.00339 0.00183 0.04672 0.04862 -0.03357 D11 0.01024 -0.00289 -0.00469 0.00128 -0.00467 0.00557 D12 2.15546 -0.00239 0.00705 -0.02683 -0.02007 2.13539 D13 -2.09149 0.00003 0.01294 -0.02003 -0.00784 -2.09933 D14 -2.16171 -0.00111 -0.00478 0.04404 0.03854 -2.12317 D15 -0.01649 -0.00061 0.00696 0.01593 0.02314 0.00665 D16 2.01975 0.00180 0.01285 0.02273 0.03537 2.05512 D17 2.05372 0.00161 0.00408 0.05661 0.06007 2.11379 D18 -2.08425 0.00211 0.01582 0.02851 0.04467 -2.03958 D19 -0.04801 0.00453 0.02171 0.03531 0.05690 0.00889 D20 0.55557 -0.00489 -0.00859 0.05080 0.04579 0.60136 D21 -1.56066 -0.00542 -0.01059 -0.00170 -0.01057 -1.57124 D22 2.60174 -0.00146 -0.00624 0.03514 0.03117 2.63291 D23 0.56900 0.00078 -0.03210 0.03257 0.00126 0.57025 D24 -3.03868 0.00019 -0.00717 0.00009 -0.00710 -3.04579 D25 -1.60560 -0.00103 -0.04340 0.06809 0.02582 -1.57978 D26 1.06991 -0.00162 -0.01847 0.03561 0.01746 1.08737 D27 2.64757 0.00265 -0.03902 0.06050 0.02331 2.67088 D28 -0.96011 0.00206 -0.01409 0.02802 0.01495 -0.94516 D29 1.67397 -0.00656 -0.00215 -0.03865 -0.03751 1.63646 D30 -0.45810 -0.01476 0.00091 -0.07317 -0.06884 -0.52694 D31 -2.51309 -0.00688 0.00408 -0.06108 -0.05400 -2.56709 D32 -0.60990 0.00243 0.03665 -0.03320 0.00347 -0.60643 D33 2.75949 -0.00074 0.02535 -0.07179 -0.04644 2.71305 D34 3.01759 0.00268 0.01111 -0.00050 0.01126 3.02885 D35 0.10380 -0.00050 -0.00019 -0.03909 -0.03865 0.06515 D36 0.01695 0.00020 0.00130 -0.00681 -0.00595 0.01100 D37 -2.90694 -0.00172 -0.01303 -0.02885 -0.04247 -2.94941 D38 2.93232 0.00296 0.01342 0.02737 0.04127 2.97358 D39 0.00842 0.00104 -0.00090 0.00534 0.00475 0.01317 D40 0.46967 -0.01746 -0.01332 -0.10273 -0.11596 0.35371 D41 -0.39219 -0.02100 -0.07091 0.04221 -0.02978 -0.42197 D42 0.04772 0.00007 0.00095 -0.02630 -0.02518 0.02254 D43 2.77591 -0.00445 0.01409 -0.13709 -0.12247 2.65344 D44 -3.08992 0.00153 0.00577 0.02886 0.03449 -3.05543 D45 -0.36174 -0.00300 0.01891 -0.08192 -0.06279 -0.42453 D46 -0.07405 0.00051 -0.00156 0.04453 0.04284 -0.03120 D47 3.06442 -0.00064 -0.00538 0.00085 -0.00437 3.06005 D48 -0.00380 -0.00042 0.00012 -0.00083 -0.00126 -0.00506 D49 2.71872 0.00076 0.03162 -0.08455 -0.05422 2.66450 D50 -2.72215 0.00525 -0.00949 0.11964 0.11175 -2.61041 D51 0.00037 0.00642 0.02200 0.03591 0.05879 0.05915 D52 2.49559 0.00116 0.03156 0.00756 0.03615 2.53174 D53 -1.13376 -0.00486 0.04381 -0.12272 -0.08190 -1.21566 D54 -0.04126 0.00064 -0.00114 0.02767 0.02732 -0.01395 D55 3.08351 0.00160 0.00241 -0.02123 -0.01820 3.06531 D56 -2.77083 -0.00238 -0.03286 0.09880 0.06536 -2.70547 D57 0.35395 -0.00142 -0.02931 0.04990 0.01984 0.37379 D58 1.16372 -0.00154 -0.04163 0.09958 0.05707 1.22079 D59 -2.46209 0.00004 -0.00535 0.01156 0.00564 -2.45645 D60 0.07177 -0.00078 0.00155 -0.04507 -0.04374 0.02804 D61 -3.05657 -0.00155 -0.00124 -0.00658 -0.00799 -3.06456 Item Value Threshold Converged? Maximum Force 0.021002 0.000450 NO RMS Force 0.006092 0.000300 NO Maximum Displacement 0.366553 0.001800 NO RMS Displacement 0.089318 0.001200 NO Predicted change in Energy=-8.961921D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.110760 -1.333517 -0.080548 2 6 0 -1.241018 -0.727943 -0.211229 3 6 0 -1.249531 0.797713 -0.208933 4 6 0 0.101498 1.408629 -0.083442 5 6 0 1.189898 0.737015 -0.652676 6 6 0 1.197241 -0.664379 -0.644783 7 1 0 0.143984 -2.425882 0.067893 8 1 0 -1.703748 -1.116665 -1.148618 9 1 0 -1.722742 1.184738 -1.141899 10 1 0 0.125638 2.508026 0.016445 11 1 0 2.090019 1.298410 -0.942058 12 1 0 2.106830 -1.220174 -0.915927 13 1 0 -1.875486 -1.086747 0.652563 14 1 0 -1.881465 1.143087 0.663264 15 6 0 1.675465 1.206867 2.236441 16 6 0 0.286499 0.787129 1.913935 17 6 0 0.268326 -0.623752 1.950328 18 6 0 1.641153 -1.067196 2.286516 19 8 0 2.471174 0.063082 2.430383 20 1 0 -0.562428 1.426608 2.162540 21 1 0 -0.603465 -1.239499 2.178335 22 8 0 2.168160 -2.144331 2.509345 23 8 0 2.227462 2.279819 2.415240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486977 0.000000 3 C 2.531604 1.525682 0.000000 4 C 2.742164 2.526583 1.488035 0.000000 5 C 2.403950 2.872339 2.480203 1.399896 0.000000 6 C 1.395187 2.477320 2.883465 2.411041 1.401436 7 H 1.102905 2.208876 3.522794 3.837732 3.408384 8 H 2.116657 1.115313 2.180404 3.281863 3.472071 9 H 3.290867 2.180953 1.115411 2.120923 2.987184 10 H 3.842797 3.520097 2.206141 1.104189 2.171832 11 H 3.403926 3.966866 3.455541 2.168775 1.099602 12 H 2.166795 3.456440 3.979556 3.409545 2.177305 13 H 2.131553 1.130232 2.164528 3.267578 3.798201 14 H 3.264321 2.162329 1.131085 2.135468 3.365987 15 C 3.777604 4.270884 3.834432 2.810682 2.967075 16 C 2.916502 3.024082 2.620319 2.100000 2.721421 17 C 2.157093 2.638428 2.997809 2.880038 3.078411 18 C 2.831258 3.828934 4.249848 3.757253 3.478169 19 O 3.718443 4.624306 4.620533 3.707449 3.406040 20 H 3.619795 3.276790 2.547843 2.342126 3.386979 21 H 2.370972 2.525506 3.204167 3.553194 3.890679 22 O 3.405563 4.585866 5.265479 4.859749 4.388341 23 O 4.874995 5.289171 4.601348 3.394422 3.587323 6 7 8 9 10 6 C 0.000000 7 H 2.172591 0.000000 8 H 2.978951 2.570615 0.000000 9 H 3.491799 4.240854 2.301491 0.000000 10 H 3.413167 4.934211 4.224028 2.551345 0.000000 11 H 2.176688 4.321737 4.501991 3.819687 2.498138 12 H 1.099900 2.504875 3.819078 4.527724 4.323646 13 H 3.362015 2.492665 1.809597 2.898804 4.163116 14 H 3.802151 4.146620 2.901893 1.812607 2.511950 15 C 3.468676 4.499434 5.317566 4.791815 3.003891 16 C 3.079507 3.708318 4.118828 3.678759 2.566677 17 C 2.756653 2.608965 3.706144 4.098397 3.683517 18 C 2.991962 3.001639 4.794889 5.304812 4.498024 19 O 3.407162 4.146338 5.624147 5.622122 4.160095 20 H 3.917872 4.441649 4.328350 3.510577 2.499725 21 H 3.397543 2.533802 3.506327 4.260712 4.387403 22 O 3.616831 3.183905 5.424801 6.289150 5.659583 23 O 4.369599 5.656372 6.300127 5.427390 3.197493 11 12 13 14 15 11 H 0.000000 12 H 2.518776 0.000000 13 H 4.894591 4.282149 0.000000 14 H 4.286476 4.897484 2.229868 0.000000 15 C 3.206726 4.001754 4.514265 3.889821 0.000000 16 C 3.416254 3.918034 3.126763 2.528034 1.486411 17 C 3.921629 3.457056 2.548428 3.065919 2.326600 18 C 4.027563 3.239738 3.877749 4.464207 2.274873 19 O 3.611742 3.602400 4.834895 4.820228 1.406773 20 H 4.085394 4.858740 3.212647 2.016946 2.249870 21 H 4.840733 4.113457 1.992323 3.099265 3.343891 22 O 4.875527 3.548284 4.573532 5.533046 3.398199 23 O 3.500500 4.833340 5.592403 4.609215 1.219793 16 17 18 19 20 16 C 0.000000 17 C 1.411467 0.000000 18 C 2.326462 1.481324 0.000000 19 O 2.358764 2.356849 1.409667 0.000000 20 H 1.091520 2.222422 3.330195 3.336718 0.000000 21 H 2.229162 1.091399 2.253820 3.348679 2.666470 22 O 3.533924 2.496804 1.219676 2.229512 4.508657 23 O 2.499354 3.533423 3.400417 2.230145 2.928364 21 22 23 21 H 0.000000 22 O 2.934313 0.000000 23 O 4.522817 4.425548 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 -1.314861 1.364878 0.323134 2 6 0 -2.339150 0.762463 -0.570751 3 6 0 -2.322616 -0.762674 -0.607978 4 6 0 -1.286002 -1.376527 0.265443 5 6 0 -0.949116 -0.723181 1.456809 6 6 0 -0.957438 0.677972 1.483719 7 1 0 -1.199867 2.460238 0.265151 8 1 0 -3.340236 1.131358 -0.245691 9 1 0 -3.317224 -1.169159 -0.308534 10 1 0 -1.182383 -2.473403 0.192230 11 1 0 -0.524767 -1.295156 2.294602 12 1 0 -0.528618 1.223256 2.337276 13 1 0 -2.162967 1.144066 -1.619924 14 1 0 -2.129029 -1.084869 -1.674781 15 6 0 1.473357 -1.127934 -0.207923 16 6 0 0.271243 -0.709615 -0.975612 17 6 0 0.265585 0.701797 -0.986662 18 6 0 1.454576 1.146808 -0.223389 19 8 0 2.149767 0.016489 0.252267 20 1 0 -0.130540 -1.339353 -1.771486 21 1 0 -0.184000 1.326557 -1.760419 22 8 0 1.966127 2.226470 0.022080 23 8 0 1.999877 -2.198892 0.044506 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2478941 0.8565774 0.6526097 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6277582414 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.481812358080E-01 A.U. after 16 cycles Convg = 0.4052D-08 -V/T = 0.9990 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 0.000341332 0.005477142 0.001406923 2 6 -0.006334102 0.001707800 0.006533889 3 6 -0.005912327 -0.003301846 0.006839614 4 6 0.002083144 -0.005309430 -0.000885093 5 6 0.003522329 -0.010245055 0.002680557 6 6 0.004393470 0.011671060 0.002859805 7 1 0.000967888 0.001246613 0.002048409 8 1 -0.002859140 -0.000468692 -0.004774120 9 1 -0.002692345 0.000390217 -0.004319360 10 1 0.001190850 -0.001494833 0.002548950 11 1 0.000747261 -0.000579360 -0.001229356 12 1 0.000527961 0.000721087 -0.001463732 13 1 -0.002482530 -0.000355899 -0.005804043 14 1 -0.002014122 0.000559930 -0.006258420 15 6 0.001527465 0.001608511 0.005224395 16 6 0.000868836 0.006308874 -0.006421485 17 6 0.000365223 -0.006861240 -0.008797907 18 6 0.001845297 -0.001179706 0.005470659 19 8 0.000519903 -0.000213046 -0.001532764 20 1 -0.000203239 0.002592079 0.004610247 21 1 0.000923126 -0.001582586 0.005056558 22 8 0.001400329 -0.003219107 -0.001770415 23 8 0.001273390 0.002527486 -0.002023310 ------------------------------------------------------------------- Cartesian Forces: Max 0.011671060 RMS 0.003911109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.014302589 RMS 0.002622462 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= -6.73D-03 DEPred=-8.96D-03 R= 7.51D-01 SS= 1.41D+00 RLast= 4.27D-01 DXNew= 1.4270D+00 1.2822D+00 Trust test= 7.51D-01 RLast= 4.27D-01 DXMaxT set to 1.28D+00 ITU= 1 0 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00444 0.00973 0.00988 0.01286 0.01445 Eigenvalues --- 0.01644 0.01672 0.01830 0.01920 0.02142 Eigenvalues --- 0.02188 0.02291 0.02326 0.02754 0.03853 Eigenvalues --- 0.04505 0.05204 0.05694 0.06284 0.07252 Eigenvalues --- 0.07325 0.07393 0.08971 0.10765 0.12516 Eigenvalues --- 0.13803 0.14293 0.15676 0.15706 0.16033 Eigenvalues --- 0.16660 0.19744 0.20909 0.22168 0.23652 Eigenvalues --- 0.24513 0.24959 0.24972 0.28090 0.30800 Eigenvalues --- 0.31008 0.31047 0.31340 0.31353 0.32985 Eigenvalues --- 0.33381 0.33558 0.33601 0.33684 0.33728 Eigenvalues --- 0.33978 0.35762 0.39111 0.42984 0.43321 Eigenvalues --- 0.44930 0.48656 0.51895 0.78866 0.96962 Eigenvalues --- 1.109701000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.66312475D-03 EMin= 4.43941212D-03 Quartic linear search produced a step of -0.11277. Iteration 1 RMS(Cart)= 0.03021655 RMS(Int)= 0.00060645 Iteration 2 RMS(Cart)= 0.00064879 RMS(Int)= 0.00032646 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00032646 Iteration 1 RMS(Cart)= 0.00004289 RMS(Int)= 0.00000961 Iteration 2 RMS(Cart)= 0.00000776 RMS(Int)= 0.00001047 Iteration 3 RMS(Cart)= 0.00000228 RMS(Int)= 0.00001101 Iteration 4 RMS(Cart)= 0.00000069 RMS(Int)= 0.00001119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80998 0.00440 0.00021 0.01579 0.01602 2.82600 R2 2.63652 0.00271 -0.00158 0.01655 0.01500 2.65153 R3 2.08419 -0.00093 0.00050 -0.00242 -0.00193 2.08226 R4 4.07631 -0.00511 0.00000 0.00000 0.00000 4.07632 R5 2.88312 -0.00295 -0.00320 0.00458 0.00158 2.88470 R6 2.10764 0.00536 -0.00006 0.01667 0.01661 2.12424 R7 2.13583 -0.00207 0.00201 -0.01957 -0.01758 2.11825 R8 2.81198 0.00525 0.00069 0.01702 0.01767 2.82965 R9 2.10782 0.00489 -0.00038 0.01700 0.01662 2.12444 R10 2.13744 -0.00235 0.00290 -0.02287 -0.01995 2.11750 R11 2.64542 0.00070 -0.00192 0.01543 0.01352 2.65894 R12 2.08662 -0.00123 0.00028 -0.00209 -0.00181 2.08481 R13 3.96843 -0.00390 0.00000 0.00000 0.00000 3.96842 R14 2.64833 -0.01430 -0.00454 -0.02138 -0.02587 2.62246 R15 2.07795 0.00064 -0.00044 0.00533 0.00489 2.08284 R16 2.07851 0.00043 -0.00041 0.00465 0.00423 2.08274 R17 3.76495 0.00642 -0.01289 0.14627 0.13321 3.89816 R18 3.81148 0.00615 -0.01041 0.13973 0.12933 3.94081 R19 2.80891 0.00378 0.00199 0.00066 0.00265 2.81155 R20 2.65842 0.00289 0.00227 -0.00444 -0.00217 2.65625 R21 2.30508 0.00250 0.00115 -0.00178 -0.00063 2.30445 R22 2.66729 0.00692 0.00316 0.01574 0.01866 2.68594 R23 2.06267 0.00430 0.00046 0.01179 0.01214 2.07482 R24 2.79930 0.00411 0.00212 0.00061 0.00273 2.80202 R25 2.06244 0.00359 0.00131 0.00583 0.00696 2.06941 R26 2.66388 0.00250 0.00239 -0.00524 -0.00285 2.66103 R27 2.30485 0.00312 0.00128 -0.00164 -0.00035 2.30450 A1 2.06811 0.00646 0.00620 0.02185 0.02769 2.09580 A2 2.02926 -0.00219 -0.00347 0.00309 -0.00075 2.02851 A3 2.10133 -0.00329 -0.00260 -0.00554 -0.00869 2.09264 A4 1.99565 -0.00440 -0.00291 -0.01147 -0.01429 1.98136 A5 1.88503 0.00284 0.00287 0.00762 0.01066 1.89569 A6 1.89006 -0.00036 -0.00385 -0.00123 -0.00515 1.88491 A7 1.92567 -0.00048 0.00419 -0.01239 -0.00848 1.91720 A8 1.88933 0.00308 -0.00103 0.01702 0.01642 1.90575 A9 1.87422 -0.00052 0.00054 0.00121 0.00162 1.87584 A10 1.98844 -0.00355 -0.00318 -0.00518 -0.00822 1.98022 A11 1.92632 -0.00052 0.00310 -0.01091 -0.00801 1.91831 A12 1.88559 0.00290 -0.00151 0.02302 0.02160 1.90719 A13 1.88943 0.00244 0.00132 0.00765 0.00898 1.89841 A14 1.89322 -0.00050 0.00212 -0.01630 -0.01421 1.87901 A15 1.87760 -0.00068 -0.00182 0.00185 0.00006 1.87765 A16 2.06535 0.00665 0.00648 0.01710 0.02321 2.08856 A17 2.02222 -0.00193 -0.00330 0.00664 0.00311 2.02533 A18 2.09147 -0.00351 -0.00239 -0.00476 -0.00761 2.08386 A19 2.07319 -0.00176 -0.00294 -0.00476 -0.00755 2.06564 A20 2.09268 0.00211 0.00221 0.00617 0.00821 2.10089 A21 2.10334 -0.00032 -0.00028 0.00379 0.00336 2.10669 A22 2.06893 -0.00114 -0.00239 -0.00332 -0.00557 2.06336 A23 2.09594 0.00190 0.00202 0.00597 0.00780 2.10374 A24 2.10394 -0.00070 -0.00041 0.00255 0.00195 2.10589 A25 1.82474 -0.00055 -0.00180 -0.00690 -0.00846 1.81628 A26 1.82425 0.00043 0.00465 -0.02120 -0.01669 1.80756 A27 1.90590 -0.00099 -0.00143 0.00411 0.00185 1.90775 A28 2.35049 0.00004 0.00050 0.00060 -0.00028 2.35021 A29 2.02529 0.00106 0.00110 -0.00028 -0.00054 2.02474 A30 1.86367 -0.00041 0.00057 -0.00526 -0.00437 1.85930 A31 2.10820 0.00064 0.00453 -0.00789 -0.00352 2.10468 A32 2.17698 0.00003 0.00047 -0.00946 -0.00898 2.16800 A33 1.86832 0.00013 0.00018 -0.00347 -0.00319 1.86513 A34 2.18906 -0.00039 -0.00141 -0.00767 -0.00936 2.17969 A35 2.12231 0.00029 0.00345 -0.00831 -0.00533 2.11698 A36 1.90585 -0.00137 -0.00128 0.00328 0.00132 1.90717 A37 2.35502 0.00014 0.00033 0.00112 0.00022 2.35524 A38 2.02088 0.00133 0.00110 -0.00032 -0.00045 2.02043 A39 1.88052 0.00262 0.00167 0.00032 0.00253 1.88305 A40 1.83068 0.00114 0.00385 0.00810 0.01190 1.84259 A41 1.88257 0.00179 0.00943 -0.01332 -0.00359 1.87898 D1 -0.57658 0.00141 -0.00016 0.01881 0.01878 -0.55779 D2 1.57425 -0.00008 0.00542 0.00066 0.00605 1.58030 D3 -2.68439 0.00061 0.00549 0.00546 0.01085 -2.67354 D4 2.99267 -0.00007 0.00029 -0.02599 -0.02574 2.96693 D5 -1.13968 -0.00156 0.00587 -0.04414 -0.03848 -1.17816 D6 0.88486 -0.00086 0.00594 -0.03935 -0.03367 0.85119 D7 0.59256 -0.00061 -0.00051 -0.00854 -0.00923 0.58333 D8 -2.72936 -0.00031 -0.00493 0.02406 0.01917 -2.71019 D9 -2.99483 0.00134 -0.00107 0.04072 0.03937 -2.95546 D10 -0.03357 0.00163 -0.00548 0.07332 0.06778 0.03421 D11 0.00557 0.00007 0.00053 -0.01273 -0.01204 -0.00647 D12 2.13539 0.00033 0.00226 -0.01468 -0.01215 2.12323 D13 -2.09933 0.00092 0.00088 -0.00504 -0.00392 -2.10325 D14 -2.12317 -0.00013 -0.00435 -0.00501 -0.00947 -2.13263 D15 0.00665 0.00013 -0.00261 -0.00696 -0.00958 -0.00293 D16 2.05512 0.00072 -0.00399 0.00268 -0.00134 2.05377 D17 2.11379 -0.00104 -0.00677 -0.00949 -0.01623 2.09756 D18 -2.03958 -0.00078 -0.00504 -0.01144 -0.01634 -2.05592 D19 0.00889 -0.00019 -0.00642 -0.00180 -0.00811 0.00078 D20 0.60136 -0.00302 -0.00516 -0.00088 -0.00671 0.59465 D21 -1.57124 0.00067 0.00119 0.00327 0.00380 -1.56744 D22 2.63291 -0.00015 -0.00352 0.00806 0.00398 2.63689 D23 0.57025 -0.00112 -0.00014 -0.00146 -0.00171 0.56855 D24 -3.04579 0.00040 0.00080 0.03735 0.03821 -3.00757 D25 -1.57978 0.00017 -0.00291 0.01046 0.00758 -1.57219 D26 1.08737 0.00169 -0.00197 0.04927 0.04750 1.13487 D27 2.67088 -0.00008 -0.00263 0.01288 0.01037 2.68125 D28 -0.94516 0.00144 -0.00169 0.05169 0.05029 -0.89487 D29 1.63646 -0.00028 0.00423 -0.02847 -0.02371 1.61275 D30 -0.52694 0.00256 0.00776 -0.02639 -0.01814 -0.54508 D31 -2.56709 0.00031 0.00609 -0.02784 -0.02129 -2.58838 D32 -0.60643 0.00072 -0.00039 0.01077 0.01056 -0.59587 D33 2.71305 0.00056 0.00524 -0.02244 -0.01724 2.69581 D34 3.02885 -0.00146 -0.00127 -0.03310 -0.03406 2.99480 D35 0.06515 -0.00162 0.00436 -0.06631 -0.06186 0.00329 D36 0.01100 0.00005 0.00067 -0.00437 -0.00370 0.00730 D37 -2.94941 -0.00052 0.00479 -0.03749 -0.03276 -2.98217 D38 2.97358 0.00046 -0.00465 0.02929 0.02471 2.99829 D39 0.01317 -0.00011 -0.00054 -0.00383 -0.00436 0.00882 D40 0.35371 -0.00229 0.01308 -0.04030 -0.02765 0.32606 D41 -0.42197 0.00287 0.00336 0.04274 0.04650 -0.37547 D42 0.02254 0.00041 0.00284 0.01841 0.02124 0.04378 D43 2.65344 0.00082 0.01381 -0.02343 -0.00977 2.64368 D44 -3.05543 -0.00179 -0.00389 -0.07444 -0.07828 -3.13371 D45 -0.42453 -0.00138 0.00708 -0.11628 -0.10929 -0.53382 D46 -0.03120 -0.00084 -0.00483 -0.02952 -0.03441 -0.06562 D47 3.06005 0.00087 0.00049 0.04395 0.04434 3.10439 D48 -0.00506 0.00011 0.00014 -0.00036 -0.00022 -0.00528 D49 2.66450 0.00026 0.00611 -0.04371 -0.03754 2.62696 D50 -2.61041 -0.00054 -0.01260 0.04292 0.03011 -2.58030 D51 0.05915 -0.00039 -0.00663 -0.00043 -0.00721 0.05194 D52 2.53174 0.00111 -0.00408 0.01449 0.01015 2.54189 D53 -1.21566 0.00152 0.00924 -0.03380 -0.02473 -1.24039 D54 -0.01395 -0.00060 -0.00308 -0.01774 -0.02080 -0.03475 D55 3.06531 0.00154 0.00205 0.07027 0.07228 3.13760 D56 -2.70547 -0.00052 -0.00737 0.02345 0.01624 -2.68923 D57 0.37379 0.00162 -0.00224 0.11146 0.10933 0.48312 D58 1.22079 -0.00134 -0.00644 0.01818 0.01177 1.23256 D59 -2.45645 -0.00124 -0.00064 -0.02981 -0.03027 -2.48673 D60 0.02804 0.00090 0.00493 0.02926 0.03423 0.06227 D61 -3.06456 -0.00075 0.00090 -0.03995 -0.03893 -3.10349 Item Value Threshold Converged? Maximum Force 0.014286 0.000450 NO RMS Force 0.002576 0.000300 NO Maximum Displacement 0.093074 0.001800 NO RMS Displacement 0.030387 0.001200 NO Predicted change in Energy=-2.759609D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.088329 -1.319146 -0.085939 2 6 0 -1.278115 -0.728856 -0.230091 3 6 0 -1.284919 0.797638 -0.235449 4 6 0 0.077695 1.400322 -0.086394 5 6 0 1.195719 0.735503 -0.622892 6 6 0 1.202245 -0.652220 -0.618073 7 1 0 0.133002 -2.405203 0.094720 8 1 0 -1.737797 -1.115892 -1.180091 9 1 0 -1.745078 1.175111 -1.189181 10 1 0 0.111212 2.494915 0.047271 11 1 0 2.098532 1.301572 -0.904531 12 1 0 2.113168 -1.210890 -0.887928 13 1 0 -1.906166 -1.097144 0.622203 14 1 0 -1.915051 1.167691 0.614011 15 6 0 1.697011 1.203111 2.259312 16 6 0 0.312902 0.785653 1.907812 17 6 0 0.296176 -0.634985 1.949197 18 6 0 1.665057 -1.070768 2.316429 19 8 0 2.493778 0.060294 2.446164 20 1 0 -0.544713 1.420966 2.165415 21 1 0 -0.579919 -1.244157 2.195309 22 8 0 2.207349 -2.148418 2.494588 23 8 0 2.263803 2.275939 2.381252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495457 0.000000 3 C 2.527635 1.526519 0.000000 4 C 2.719488 2.528293 1.497385 0.000000 5 C 2.395039 2.901464 2.511482 1.407051 0.000000 6 C 1.403127 2.511691 2.904217 2.400047 1.387746 7 H 1.101886 2.215151 3.518196 3.810233 3.392398 8 H 2.138508 1.124101 2.181524 3.289911 3.513353 9 H 3.286311 2.182429 1.124205 2.142279 3.026917 10 H 3.816454 3.521343 2.215820 1.103233 2.172741 11 H 3.402818 3.997406 3.485594 2.182403 1.102192 12 H 2.180568 3.487966 4.000864 3.406470 2.168041 13 H 2.128088 1.120932 2.170648 3.267284 3.811895 14 H 3.269223 2.171425 1.120530 2.125022 3.375442 15 C 3.801294 4.333705 3.908983 2.857168 2.962608 16 C 2.907861 3.065242 2.673340 2.099999 2.680736 17 C 2.157094 2.690075 3.053678 2.886839 3.050091 18 C 2.884291 3.906908 4.324972 3.794675 3.481738 19 O 3.755075 4.691725 4.691832 3.747931 3.399995 20 H 3.602437 3.301222 2.588550 2.336335 3.357621 21 H 2.378292 2.575963 3.251852 3.554138 3.874816 22 O 3.440503 4.646235 5.322433 4.877545 4.365670 23 O 4.872818 5.328517 4.650369 3.411019 3.540992 6 7 8 9 10 6 C 0.000000 7 H 2.173547 0.000000 8 H 3.028977 2.605255 0.000000 9 H 3.514544 4.241961 2.291033 0.000000 10 H 3.396689 4.900396 4.238299 2.591622 0.000000 11 H 2.168569 4.313002 4.542850 3.856211 2.505880 12 H 1.102141 2.512576 3.863200 4.546408 4.314559 13 H 3.376161 2.479408 1.810238 2.910361 4.159717 14 H 3.814138 4.150874 2.909463 1.811200 2.487661 15 C 3.459247 4.489044 5.385645 4.872459 3.012746 16 C 3.039492 3.674402 4.166100 3.738760 2.534535 17 C 2.722523 2.568926 3.763079 4.158435 3.667125 18 C 3.000114 3.010632 4.879252 5.381663 4.503066 19 O 3.400777 4.145025 5.695557 5.694423 4.166376 20 H 3.885586 4.403027 4.364804 3.571363 2.463765 21 H 3.382547 2.503749 3.570779 4.320328 4.367195 22 O 3.596874 3.182487 5.489404 6.343318 5.651875 23 O 4.324000 5.628644 6.340385 5.480049 3.182620 11 12 13 14 15 11 H 0.000000 12 H 2.512560 0.000000 13 H 4.911452 4.295169 0.000000 14 H 4.293337 4.913249 2.264867 0.000000 15 C 3.190739 3.988196 4.577574 3.969289 0.000000 16 C 3.371042 3.878570 3.181506 2.604544 1.487811 17 C 3.891337 3.417953 2.612435 3.149903 2.331761 18 C 4.023739 3.238571 3.952813 4.552592 2.274820 19 O 3.595017 3.588446 4.901633 4.901111 1.405626 20 H 4.052847 4.828448 3.252067 2.085384 2.254241 21 H 4.823261 4.093919 2.062816 3.178065 3.343296 22 O 4.844407 3.511302 4.640260 5.614920 3.398315 23 O 3.431191 4.782072 5.644518 4.670564 1.219460 16 17 18 19 20 16 C 0.000000 17 C 1.421340 0.000000 18 C 2.332721 1.482767 0.000000 19 O 2.360549 2.357932 1.408158 0.000000 20 H 1.097946 2.231767 3.333861 3.341060 0.000000 21 H 2.236049 1.095082 2.254917 3.348452 2.665524 22 O 3.541470 2.498102 1.219488 2.227733 4.519149 23 O 2.500222 3.540015 3.400463 2.228495 2.943693 21 22 23 21 H 0.000000 22 O 2.945525 0.000000 23 O 4.529062 4.426169 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 -1.324711 1.357323 0.331811 2 6 0 -2.386312 0.781666 -0.550241 3 6 0 -2.385349 -0.744374 -0.588436 4 6 0 -1.315500 -1.361159 0.258417 5 6 0 -0.912302 -0.722500 1.445573 6 6 0 -0.912974 0.664804 1.480574 7 1 0 -1.171867 2.446363 0.262656 8 1 0 -3.386640 1.153977 -0.197636 9 1 0 -3.383875 -1.136406 -0.252143 10 1 0 -1.190202 -2.452952 0.161394 11 1 0 -0.472274 -1.306073 2.270585 12 1 0 -0.465914 1.205767 2.330404 13 1 0 -2.226630 1.176310 -1.587183 14 1 0 -2.224522 -1.087873 -1.642823 15 6 0 1.488570 -1.134176 -0.240660 16 6 0 0.261117 -0.706652 -0.964651 17 6 0 0.269792 0.714646 -0.971101 18 6 0 1.492331 1.140629 -0.248234 19 8 0 2.175509 0.002077 0.220675 20 1 0 -0.156585 -1.325182 -1.769903 21 1 0 -0.176878 1.340198 -1.751086 22 8 0 1.994163 2.214817 0.037136 23 8 0 1.981253 -2.211316 0.049367 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2568367 0.8435558 0.6440796 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.7255256259 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.504238694859E-01 A.U. after 15 cycles Convg = 0.2974D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001306226 0.006538599 0.008666432 2 6 0.004719954 0.001927398 -0.000088749 3 6 0.005134940 -0.001475935 0.000226905 4 6 0.002899970 -0.007272530 0.005825499 5 6 -0.001456925 0.000422846 -0.000884414 6 6 -0.001236475 0.000353367 -0.000209357 7 1 0.000100690 0.000069333 -0.000379554 8 1 0.000616313 0.000474270 0.000208104 9 1 0.000843378 -0.000617062 0.000480186 10 1 0.000033289 -0.000656250 0.000250327 11 1 -0.001115353 -0.000437986 0.000402775 12 1 -0.001187908 0.000347601 0.000230383 13 1 -0.004481224 -0.000938056 -0.001313869 14 1 -0.004944535 0.000684184 -0.001143637 15 6 0.000888683 0.000949468 -0.005616996 16 6 -0.005807490 0.004610763 -0.005850069 17 6 -0.004494614 -0.003557260 -0.009847781 18 6 0.001083396 -0.001084186 -0.004708429 19 8 0.000098050 0.000141194 0.003732316 20 1 0.002790699 -0.000437823 0.003616840 21 1 0.002500526 0.000163473 0.003524927 22 8 0.000826590 -0.003719257 0.001411269 23 8 0.000881821 0.003513847 0.001466892 ------------------------------------------------------------------- Cartesian Forces: Max 0.009847781 RMS 0.003165061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008546599 RMS 0.001776331 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= -2.24D-03 DEPred=-2.76D-03 R= 8.13D-01 SS= 1.41D+00 RLast= 3.43D-01 DXNew= 2.1563D+00 1.0297D+00 Trust test= 8.13D-01 RLast= 3.43D-01 DXMaxT set to 1.28D+00 ITU= 1 1 0 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00437 0.00949 0.00982 0.01198 0.01492 Eigenvalues --- 0.01637 0.01691 0.01811 0.01916 0.02152 Eigenvalues --- 0.02232 0.02309 0.02509 0.02779 0.03862 Eigenvalues --- 0.04497 0.05241 0.05701 0.06099 0.07249 Eigenvalues --- 0.07393 0.07415 0.10346 0.11252 0.12201 Eigenvalues --- 0.14195 0.14648 0.15630 0.15762 0.16064 Eigenvalues --- 0.16203 0.19751 0.20925 0.21973 0.23563 Eigenvalues --- 0.24486 0.24983 0.24995 0.28256 0.30852 Eigenvalues --- 0.31010 0.31042 0.31178 0.32361 0.33082 Eigenvalues --- 0.33457 0.33557 0.33619 0.33684 0.33877 Eigenvalues --- 0.35472 0.35932 0.39260 0.40952 0.42985 Eigenvalues --- 0.45041 0.48816 0.51965 0.78345 0.96966 Eigenvalues --- 1.090761000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.84332929D-03 EMin= 4.36807204D-03 Quartic linear search produced a step of -0.08034. Iteration 1 RMS(Cart)= 0.02830696 RMS(Int)= 0.00087710 Iteration 2 RMS(Cart)= 0.00132116 RMS(Int)= 0.00044485 Iteration 3 RMS(Cart)= 0.00000110 RMS(Int)= 0.00044485 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044485 Iteration 1 RMS(Cart)= 0.00002662 RMS(Int)= 0.00000319 Iteration 2 RMS(Cart)= 0.00000189 RMS(Int)= 0.00000332 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000337 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82600 -0.00229 -0.00129 0.00469 0.00345 2.82946 R2 2.65153 -0.00271 -0.00121 0.01134 0.01006 2.66159 R3 2.08226 -0.00013 0.00015 -0.00182 -0.00167 2.08060 R4 4.07632 -0.00855 0.00000 0.00000 0.00000 4.07631 R5 2.88470 -0.00338 -0.00013 -0.00619 -0.00580 2.87890 R6 2.12424 -0.00059 -0.00133 0.00728 0.00595 2.13019 R7 2.11825 0.00243 0.00141 0.00264 0.00425 2.12250 R8 2.82965 -0.00178 -0.00142 0.00613 0.00476 2.83441 R9 2.12444 -0.00096 -0.00133 0.00616 0.00482 2.12926 R10 2.11750 0.00399 0.00160 0.00249 0.00426 2.12175 R11 2.65894 -0.00353 -0.00109 0.00840 0.00724 2.66618 R12 2.08481 -0.00062 0.00015 -0.00289 -0.00275 2.08206 R13 3.96842 -0.00802 0.00000 0.00000 0.00000 3.96843 R14 2.62246 -0.00293 0.00208 -0.02907 -0.02714 2.59532 R15 2.08284 -0.00124 -0.00039 -0.00107 -0.00146 2.08138 R16 2.08274 -0.00121 -0.00034 -0.00129 -0.00163 2.08111 R17 3.89816 0.00121 -0.01070 0.16691 0.15637 4.05453 R18 3.94081 0.00173 -0.01039 0.15631 0.14598 4.08678 R19 2.81155 0.00170 -0.00021 0.00399 0.00374 2.81529 R20 2.65625 0.00266 0.00017 0.00527 0.00556 2.66181 R21 2.30445 0.00365 0.00005 0.00353 0.00358 2.30803 R22 2.68594 0.00270 -0.00150 0.01850 0.01649 2.70243 R23 2.07482 -0.00246 -0.00098 0.00087 -0.00033 2.07448 R24 2.80202 0.00189 -0.00022 0.00520 0.00494 2.80696 R25 2.06941 -0.00108 -0.00056 0.00079 0.00005 2.06945 R26 2.66103 0.00256 0.00023 0.00521 0.00556 2.66660 R27 2.30450 0.00386 0.00003 0.00401 0.00404 2.30854 A1 2.09580 0.00015 -0.00222 0.00386 0.00167 2.09748 A2 2.02851 0.00005 0.00006 0.00078 0.00078 2.02929 A3 2.09264 -0.00052 0.00070 -0.00963 -0.00895 2.08369 A4 1.98136 -0.00018 0.00115 -0.01340 -0.01255 1.96881 A5 1.89569 -0.00026 -0.00086 -0.00216 -0.00321 1.89248 A6 1.88491 0.00085 0.00041 0.01346 0.01364 1.89855 A7 1.91720 -0.00014 0.00068 -0.01200 -0.01139 1.90581 A8 1.90575 0.00017 -0.00132 0.01600 0.01523 1.92097 A9 1.87584 -0.00045 -0.00013 -0.00099 -0.00115 1.87469 A10 1.98022 -0.00071 0.00066 -0.01063 -0.01036 1.96986 A11 1.91831 -0.00013 0.00064 -0.01202 -0.01139 1.90692 A12 1.90719 -0.00074 -0.00174 0.01315 0.01192 1.91912 A13 1.89841 -0.00028 -0.00072 -0.00398 -0.00486 1.89355 A14 1.87901 0.00239 0.00114 0.01839 0.01932 1.89833 A15 1.87765 -0.00048 0.00000 -0.00413 -0.00420 1.87345 A16 2.08856 0.00083 -0.00186 0.00377 0.00191 2.09048 A17 2.02533 -0.00042 -0.00025 0.00112 0.00085 2.02618 A18 2.08386 -0.00057 0.00061 -0.00883 -0.00822 2.07564 A19 2.06564 -0.00061 0.00061 -0.01162 -0.01121 2.05443 A20 2.10089 0.00007 -0.00066 0.00331 0.00276 2.10365 A21 2.10669 0.00050 -0.00027 0.00848 0.00832 2.11502 A22 2.06336 0.00001 0.00045 -0.00741 -0.00718 2.05618 A23 2.10374 -0.00031 -0.00063 0.00201 0.00149 2.10523 A24 2.10589 0.00031 -0.00016 0.00688 0.00683 2.11273 A25 1.81628 -0.00286 0.00068 -0.01483 -0.01419 1.80209 A26 1.80756 -0.00062 0.00134 -0.01020 -0.00894 1.79861 A27 1.90775 -0.00088 -0.00015 -0.00158 -0.00373 1.90402 A28 2.35021 -0.00020 0.00002 0.00011 -0.00089 2.34932 A29 2.02474 0.00113 0.00004 0.00415 0.00317 2.02791 A30 1.85930 0.00029 0.00035 0.00046 0.00079 1.86009 A31 2.10468 -0.00061 0.00028 0.00227 0.00345 2.10812 A32 2.16800 0.00061 0.00072 -0.01238 -0.01255 2.15545 A33 1.86513 0.00063 0.00026 0.00044 0.00052 1.86565 A34 2.17969 -0.00005 0.00075 -0.01520 -0.01543 2.16426 A35 2.11698 -0.00082 0.00043 -0.00169 -0.00047 2.11651 A36 1.90717 -0.00116 -0.00011 -0.00248 -0.00419 1.90298 A37 2.35524 -0.00024 -0.00002 -0.00001 -0.00064 2.35460 A38 2.02043 0.00145 0.00004 0.00441 0.00382 2.02425 A39 1.88305 0.00125 -0.00020 0.00960 0.00864 1.89168 A40 1.84259 -0.00472 -0.00096 -0.04794 -0.05034 1.79224 A41 1.87898 -0.00276 0.00029 -0.04936 -0.05033 1.82865 D1 -0.55779 -0.00070 -0.00151 -0.03269 -0.03411 -0.59190 D2 1.58030 -0.00119 -0.00049 -0.05874 -0.05915 1.52114 D3 -2.67354 -0.00141 -0.00087 -0.05383 -0.05489 -2.72843 D4 2.96693 0.00032 0.00207 -0.01673 -0.01454 2.95240 D5 -1.17816 -0.00018 0.00309 -0.04277 -0.03958 -1.21774 D6 0.85119 -0.00039 0.00271 -0.03787 -0.03532 0.81587 D7 0.58333 0.00050 0.00074 0.03466 0.03538 0.61871 D8 -2.71019 0.00055 -0.00154 0.04625 0.04465 -2.66554 D9 -2.95546 -0.00042 -0.00316 0.02053 0.01742 -2.93804 D10 0.03421 -0.00037 -0.00544 0.03211 0.02669 0.06090 D11 -0.00647 0.00049 0.00097 -0.00064 0.00034 -0.00613 D12 2.12323 -0.00047 0.00098 -0.02208 -0.02110 2.10213 D13 -2.10325 -0.00157 0.00031 -0.02633 -0.02589 -2.12914 D14 -2.13263 0.00105 0.00076 0.02030 0.02105 -2.11158 D15 -0.00293 0.00010 0.00077 -0.00115 -0.00039 -0.00332 D16 2.05377 -0.00101 0.00011 -0.00539 -0.00518 2.04859 D17 2.09756 0.00158 0.00130 0.01905 0.02021 2.11778 D18 -2.05592 0.00063 0.00131 -0.00240 -0.00123 -2.05715 D19 0.00078 -0.00048 0.00065 -0.00665 -0.00602 -0.00524 D20 0.59465 -0.00028 0.00054 0.01762 0.01873 0.61338 D21 -1.56744 -0.00071 -0.00031 0.01551 0.01562 -1.55181 D22 2.63689 -0.00038 -0.00032 0.02156 0.02147 2.65836 D23 0.56855 0.00041 0.00014 0.03595 0.03603 0.60457 D24 -3.00757 -0.00014 -0.00307 0.02422 0.02104 -2.98654 D25 -1.57219 0.00127 -0.00061 0.06156 0.06090 -1.51130 D26 1.13487 0.00072 -0.00382 0.04983 0.04591 1.18078 D27 2.68125 0.00070 -0.00083 0.05864 0.05804 2.73929 D28 -0.89487 0.00015 -0.00404 0.04691 0.04305 -0.85182 D29 1.61275 0.00171 0.00190 -0.01396 -0.01249 1.60026 D30 -0.54508 0.00152 0.00146 -0.02065 -0.01981 -0.56489 D31 -2.58838 0.00086 0.00171 -0.02338 -0.02195 -2.61034 D32 -0.59587 -0.00072 -0.00085 -0.03818 -0.03902 -0.63489 D33 2.69581 -0.00041 0.00139 -0.04019 -0.03879 2.65702 D34 2.99480 -0.00020 0.00274 -0.02867 -0.02596 2.96884 D35 0.00329 0.00010 0.00497 -0.03067 -0.02572 -0.02243 D36 0.00730 0.00013 0.00030 0.00237 0.00265 0.00996 D37 -2.98217 0.00014 0.00263 -0.00879 -0.00617 -2.98834 D38 2.99829 -0.00021 -0.00198 0.00391 0.00191 3.00020 D39 0.00882 -0.00021 0.00035 -0.00725 -0.00691 0.00191 D40 0.32606 0.00143 0.00222 -0.05035 -0.04735 0.27872 D41 -0.37547 0.00238 -0.00374 0.06572 0.06122 -0.31426 D42 0.04378 -0.00124 -0.00171 -0.06077 -0.06222 -0.01843 D43 2.64368 -0.00054 0.00078 -0.08053 -0.07980 2.56388 D44 -3.13371 0.00075 0.00629 0.03905 0.04546 -3.08825 D45 -0.53382 0.00144 0.00878 0.01928 0.02788 -0.50594 D46 -0.06562 0.00171 0.00276 0.08887 0.09172 0.02611 D47 3.10439 0.00016 -0.00356 0.00994 0.00638 3.11077 D48 -0.00528 0.00024 0.00002 0.00906 0.00909 0.00381 D49 2.62696 -0.00044 0.00302 -0.02225 -0.01866 2.60830 D50 -2.58030 -0.00001 -0.00242 0.02375 0.02081 -2.55949 D51 0.05194 -0.00069 0.00058 -0.00757 -0.00694 0.04500 D52 2.54189 -0.00272 -0.00082 -0.04988 -0.04984 2.49204 D53 -1.24039 -0.00210 0.00199 -0.06799 -0.06499 -1.30538 D54 -0.03475 0.00082 0.00167 0.04528 0.04672 0.01197 D55 3.13760 -0.00106 -0.00581 -0.03864 -0.04458 3.09301 D56 -2.68923 0.00122 -0.00130 0.08005 0.07887 -2.61036 D57 0.48312 -0.00066 -0.00878 -0.00386 -0.01244 0.47068 D58 1.23256 0.00264 -0.00095 0.06726 0.06536 1.29792 D59 -2.48673 0.00229 0.00243 0.03146 0.03319 -2.45354 D60 0.06227 -0.00156 -0.00275 -0.08315 -0.08595 -0.02369 D61 -3.10349 -0.00010 0.00313 -0.01727 -0.01409 -3.11758 Item Value Threshold Converged? Maximum Force 0.004313 0.000450 NO RMS Force 0.001434 0.000300 NO Maximum Displacement 0.145628 0.001800 NO RMS Displacement 0.028651 0.001200 NO Predicted change in Energy=-1.651200D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.091894 -1.306509 -0.075853 2 6 0 -1.279786 -0.726755 -0.231552 3 6 0 -1.280059 0.796690 -0.234757 4 6 0 0.092228 1.380077 -0.072888 5 6 0 1.204330 0.722947 -0.640339 6 6 0 1.205523 -0.650427 -0.635428 7 1 0 0.144230 -2.388843 0.119149 8 1 0 -1.716238 -1.099495 -1.201741 9 1 0 -1.713064 1.166209 -1.207148 10 1 0 0.140165 2.469514 0.084431 11 1 0 2.097601 1.292912 -0.940890 12 1 0 2.101472 -1.218736 -0.930577 13 1 0 -1.930944 -1.110445 0.599295 14 1 0 -1.935904 1.181540 0.591317 15 6 0 1.691394 1.214564 2.230026 16 6 0 0.294173 0.791579 1.932826 17 6 0 0.284938 -0.638071 1.965954 18 6 0 1.669005 -1.071346 2.286859 19 8 0 2.480763 0.070269 2.457082 20 1 0 -0.558112 1.410305 2.242478 21 1 0 -0.581715 -1.238200 2.262635 22 8 0 2.213051 -2.148242 2.478388 23 8 0 2.249275 2.291500 2.373847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497285 0.000000 3 C 2.516138 1.523448 0.000000 4 C 2.686587 2.519194 1.499904 0.000000 5 C 2.382194 2.905095 2.518357 1.410883 0.000000 6 C 1.408452 2.519067 2.903928 2.383028 1.373383 7 H 1.101005 2.216607 3.507344 3.774167 3.373999 8 H 2.140052 1.127250 2.172746 3.270036 3.488006 9 H 3.263745 2.173207 1.126758 2.142747 3.004820 10 H 3.779731 3.511729 2.217489 1.101780 2.169847 11 H 3.395311 3.998619 3.486179 2.186903 1.101419 12 H 2.185557 3.487633 3.997606 3.395073 2.158526 13 H 2.141527 1.123179 2.180930 3.278376 3.837702 14 H 3.278333 2.179265 1.122782 2.143340 3.404167 15 C 3.772438 4.319259 3.883209 2.808584 2.952611 16 C 2.911646 3.076884 2.678927 2.100000 2.730251 17 C 2.157093 2.699121 3.057921 2.875228 3.080652 18 C 2.850437 3.893136 4.306400 3.750215 3.464664 19 O 3.744058 4.691026 4.681609 3.717720 3.413104 20 H 3.630185 3.347935 2.652249 2.405156 3.448086 21 H 2.434531 2.640047 3.296275 3.572708 3.932341 22 O 3.425196 4.643739 5.313718 4.843133 4.357488 23 O 4.858085 5.324682 4.636320 3.386747 3.554938 6 7 8 9 10 6 C 0.000000 7 H 2.172054 0.000000 8 H 3.009827 2.620784 0.000000 9 H 3.484993 4.224570 2.265712 0.000000 10 H 3.374495 4.858482 4.223540 2.607918 0.000000 11 H 2.160018 4.300542 4.509658 3.822056 2.503443 12 H 1.101278 2.510352 3.829185 4.507231 4.298855 13 H 3.401996 2.484188 1.813822 2.914422 4.167815 14 H 3.837912 4.159030 2.909713 1.812283 2.495170 15 C 3.453272 4.453545 5.361330 4.838062 2.929982 16 C 3.083159 3.664286 4.176533 3.745502 2.501150 17 C 2.759496 2.548664 3.775170 4.161251 3.635681 18 C 2.988604 2.959680 4.861173 5.352862 4.441366 19 O 3.421879 4.119775 5.689477 5.675901 4.106610 20 H 3.954664 4.408553 4.416220 3.646014 2.503334 21 H 3.455208 2.538801 3.648052 4.370415 4.360370 22 O 3.599224 3.147049 5.484755 6.323222 5.599246 23 O 4.335907 5.605398 6.325264 5.458016 3.117926 11 12 13 14 15 11 H 0.000000 12 H 2.511672 0.000000 13 H 4.937354 4.314233 0.000000 14 H 4.316158 4.937397 2.292004 0.000000 15 C 3.197789 4.009803 4.602856 3.980421 0.000000 16 C 3.429567 3.937864 3.216698 2.631532 1.489789 17 C 3.932453 3.467976 2.645945 3.183198 2.340964 18 C 4.023901 3.249715 3.976058 4.576651 2.286726 19 O 3.631512 3.644396 4.930376 4.921681 1.408569 20 H 4.147339 4.904439 3.307401 2.162632 2.258041 21 H 4.883424 4.170908 2.145563 3.237634 3.344269 22 O 4.852457 3.535177 4.666980 5.644671 3.412077 23 O 3.465207 4.823154 5.674195 4.682430 1.221354 16 17 18 19 20 16 C 0.000000 17 C 1.430064 0.000000 18 C 2.342219 1.485379 0.000000 19 O 2.361420 2.358941 1.411102 0.000000 20 H 1.097769 2.232273 3.334758 3.328139 0.000000 21 H 2.235163 1.095107 2.257026 3.335966 2.648687 22 O 3.552784 2.502164 1.221628 2.234706 4.516442 23 O 2.503335 3.550688 3.413651 2.234812 2.945366 21 22 23 21 H 0.000000 22 O 2.947107 0.000000 23 O 4.526108 4.441120 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 -1.321298 1.340277 0.315214 2 6 0 -2.388779 0.763671 -0.562209 3 6 0 -2.372273 -0.759453 -0.588962 4 6 0 -1.285487 -1.345556 0.262562 5 6 0 -0.915783 -0.706392 1.464801 6 6 0 -0.928560 0.666733 1.488172 7 1 0 -1.159292 2.426407 0.235924 8 1 0 -3.390261 1.116874 -0.184090 9 1 0 -3.363652 -1.148383 -0.220881 10 1 0 -1.126323 -2.431454 0.165544 11 1 0 -0.494725 -1.287068 2.300654 12 1 0 -0.515957 1.224146 2.343661 13 1 0 -2.260159 1.168728 -1.601880 14 1 0 -2.240768 -1.122822 -1.643149 15 6 0 1.474391 -1.136587 -0.214458 16 6 0 0.275816 -0.713727 -0.991682 17 6 0 0.275081 0.716334 -0.994489 18 6 0 1.470608 1.150101 -0.227082 19 8 0 2.176377 0.008734 0.209245 20 1 0 -0.095158 -1.321428 -1.827250 21 1 0 -0.130400 1.326955 -1.808115 22 8 0 1.975761 2.228406 0.045776 23 8 0 1.982162 -2.212684 0.061027 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2492456 0.8448664 0.6469888 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.5023831798 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.511453694840E-01 A.U. after 14 cycles Convg = 0.8094D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002004350 0.003443203 0.015914482 2 6 0.005489012 -0.000697449 -0.001267221 3 6 0.005429033 0.001127239 -0.001150924 4 6 -0.003097019 -0.002503727 0.014676973 5 6 -0.001270969 0.010158172 0.000686733 6 6 -0.001647121 -0.010522396 0.000344295 7 1 -0.000292504 -0.000868980 -0.000719765 8 1 0.000911235 -0.000036347 0.001951651 9 1 0.001002639 -0.000049828 0.001736401 10 1 -0.000551298 0.000922675 -0.000753658 11 1 -0.000919384 0.000406472 0.000200553 12 1 -0.000808236 -0.000624691 0.000322811 13 1 -0.001696571 0.000226636 -0.002065058 14 1 -0.001682982 -0.000103958 -0.001768252 15 6 -0.002182335 -0.000903961 0.007735073 16 6 -0.000716006 0.000109562 -0.016778607 17 6 -0.000746577 -0.000885249 -0.017586734 18 6 -0.001321504 0.001136604 0.005999499 19 8 0.000637343 -0.000261261 -0.004197724 20 1 0.003195400 0.000034168 0.000599365 21 1 0.002672554 -0.000390167 0.001035457 22 8 -0.000403894 0.001707226 -0.002331268 23 8 0.000003535 -0.001423942 -0.002584080 ------------------------------------------------------------------- Cartesian Forces: Max 0.017586734 RMS 0.004757937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.015760188 RMS 0.002641629 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -7.21D-04 DEPred=-1.65D-03 R= 4.37D-01 Trust test= 4.37D-01 RLast= 3.87D-01 DXMaxT set to 1.28D+00 ITU= 0 1 1 0 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00426 0.00817 0.00989 0.01332 0.01641 Eigenvalues --- 0.01704 0.01767 0.01924 0.01938 0.02152 Eigenvalues --- 0.02270 0.02332 0.02695 0.03299 0.03903 Eigenvalues --- 0.04460 0.05385 0.05665 0.05972 0.07154 Eigenvalues --- 0.07351 0.07450 0.10711 0.11957 0.12255 Eigenvalues --- 0.14122 0.14567 0.15750 0.15773 0.16086 Eigenvalues --- 0.16432 0.19508 0.20875 0.22548 0.23509 Eigenvalues --- 0.24422 0.24922 0.24953 0.28142 0.30885 Eigenvalues --- 0.31011 0.31054 0.31116 0.31635 0.33206 Eigenvalues --- 0.33441 0.33559 0.33610 0.33685 0.34328 Eigenvalues --- 0.34618 0.36197 0.39158 0.43008 0.44954 Eigenvalues --- 0.45443 0.49889 0.51668 0.78767 0.96962 Eigenvalues --- 1.106471000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.29815244D-03 EMin= 4.25587989D-03 Quartic linear search produced a step of -0.33365. Iteration 1 RMS(Cart)= 0.01690173 RMS(Int)= 0.00033367 Iteration 2 RMS(Cart)= 0.00029846 RMS(Int)= 0.00020151 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00020151 Iteration 1 RMS(Cart)= 0.00002099 RMS(Int)= 0.00000648 Iteration 2 RMS(Cart)= 0.00000539 RMS(Int)= 0.00000711 Iteration 3 RMS(Cart)= 0.00000163 RMS(Int)= 0.00000752 Iteration 4 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000767 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82946 -0.00519 -0.00115 -0.01459 -0.01573 2.81373 R2 2.66159 -0.00185 -0.00336 0.00145 -0.00187 2.65971 R3 2.08060 0.00071 0.00056 -0.00076 -0.00020 2.08039 R4 4.07631 -0.01576 0.00000 0.00000 0.00000 4.07632 R5 2.87890 0.00186 0.00194 -0.00422 -0.00247 2.87643 R6 2.13019 -0.00202 -0.00199 -0.00359 -0.00558 2.12462 R7 2.12250 -0.00140 -0.00142 -0.00086 -0.00235 2.12015 R8 2.83441 -0.00610 -0.00159 -0.01555 -0.01717 2.81724 R9 2.12926 -0.00190 -0.00161 -0.00428 -0.00589 2.12337 R10 2.12175 -0.00114 -0.00142 0.00093 -0.00058 2.12117 R11 2.66618 -0.00117 -0.00242 0.00045 -0.00198 2.66420 R12 2.08206 0.00078 0.00092 -0.00150 -0.00059 2.08148 R13 3.96843 -0.01484 0.00000 0.00000 0.00000 3.96842 R14 2.59532 0.01222 0.00906 0.00569 0.01476 2.61008 R15 2.08138 -0.00059 0.00049 -0.00320 -0.00271 2.07867 R16 2.08111 -0.00042 0.00054 -0.00288 -0.00234 2.07878 R17 4.05453 0.00145 -0.05217 0.12228 0.06998 4.12451 R18 4.08678 0.00183 -0.04871 0.11943 0.07075 4.15753 R19 2.81529 -0.00119 -0.00125 0.00203 0.00087 2.81616 R20 2.66181 -0.00167 -0.00186 0.00242 0.00055 2.66236 R21 2.30803 -0.00156 -0.00119 0.00198 0.00079 2.30882 R22 2.70243 -0.00441 -0.00550 0.00327 -0.00200 2.70043 R23 2.07448 -0.00080 0.00011 -0.00512 -0.00487 2.06961 R24 2.80696 -0.00124 -0.00165 0.00309 0.00140 2.80836 R25 2.06945 -0.00031 -0.00002 -0.00188 -0.00186 2.06760 R26 2.66660 -0.00186 -0.00186 0.00225 0.00030 2.66690 R27 2.30854 -0.00205 -0.00135 0.00196 0.00061 2.30916 A1 2.09748 -0.00329 -0.00056 -0.02211 -0.02285 2.07463 A2 2.02929 0.00141 -0.00026 0.00636 0.00595 2.03524 A3 2.08369 0.00164 0.00299 0.00132 0.00410 2.08779 A4 1.96881 0.00284 0.00419 0.00502 0.00927 1.97808 A5 1.89248 -0.00054 0.00107 -0.00956 -0.00834 1.88414 A6 1.89855 -0.00222 -0.00455 0.00817 0.00365 1.90220 A7 1.90581 -0.00059 0.00380 -0.00796 -0.00411 1.90170 A8 1.92097 -0.00007 -0.00508 0.00448 -0.00082 1.92015 A9 1.87469 0.00049 0.00038 -0.00059 -0.00022 1.87447 A10 1.96986 0.00281 0.00346 0.00326 0.00689 1.97675 A11 1.90692 -0.00060 0.00380 -0.00853 -0.00466 1.90226 A12 1.91912 -0.00009 -0.00398 0.00236 -0.00197 1.91715 A13 1.89355 -0.00067 0.00162 -0.00946 -0.00783 1.88572 A14 1.89833 -0.00229 -0.00645 0.01328 0.00692 1.90525 A15 1.87345 0.00074 0.00140 -0.00123 0.00025 1.87370 A16 2.09048 -0.00324 -0.00064 -0.01915 -0.01995 2.07053 A17 2.02618 0.00109 -0.00028 0.00383 0.00346 2.02964 A18 2.07564 0.00191 0.00274 0.00230 0.00491 2.08056 A19 2.05443 0.00040 0.00374 -0.00073 0.00301 2.05744 A20 2.10365 -0.00105 -0.00092 -0.00545 -0.00640 2.09725 A21 2.11502 0.00075 -0.00278 0.00768 0.00488 2.11989 A22 2.05618 0.00020 0.00240 0.00034 0.00279 2.05897 A23 2.10523 -0.00113 -0.00050 -0.00655 -0.00710 2.09813 A24 2.11273 0.00100 -0.00228 0.00801 0.00569 2.11842 A25 1.80209 -0.00461 0.00473 -0.02172 -0.01700 1.78510 A26 1.79861 -0.00471 0.00298 -0.01375 -0.01083 1.78778 A27 1.90402 0.00077 0.00125 0.00027 0.00137 1.90538 A28 2.34932 -0.00003 0.00030 0.00011 -0.00049 2.34883 A29 2.02791 -0.00056 -0.00106 0.00281 0.00085 2.02876 A30 1.86009 -0.00002 -0.00026 -0.00007 -0.00023 1.85986 A31 2.10812 -0.00080 -0.00115 -0.01282 -0.01448 2.09364 A32 2.15545 0.00066 0.00419 -0.00448 -0.00022 2.15523 A33 1.86565 -0.00002 -0.00017 -0.00003 -0.00013 1.86552 A34 2.16426 0.00056 0.00515 -0.00424 0.00098 2.16524 A35 2.11651 -0.00063 0.00016 -0.01463 -0.01487 2.10164 A36 1.90298 0.00083 0.00140 -0.00022 0.00110 1.90408 A37 2.35460 -0.00025 0.00021 -0.00082 -0.00115 2.35344 A38 2.02425 -0.00047 -0.00127 0.00314 0.00131 2.02556 A39 1.89168 -0.00151 -0.00288 0.00043 -0.00193 1.88975 A40 1.79224 0.00029 0.01680 -0.03885 -0.02147 1.77077 A41 1.82865 0.00009 0.01679 -0.03442 -0.01720 1.81144 D1 -0.59190 -0.00010 0.01138 -0.02945 -0.01813 -0.61003 D2 1.52114 0.00060 0.01974 -0.04287 -0.02317 1.49797 D3 -2.72843 -0.00032 0.01832 -0.04436 -0.02602 -2.75446 D4 2.95240 0.00010 0.00485 0.00797 0.01275 2.96514 D5 -1.21774 0.00080 0.01321 -0.00545 0.00770 -1.21004 D6 0.81587 -0.00012 0.01178 -0.00693 0.00485 0.82072 D7 0.61871 -0.00076 -0.01181 0.02733 0.01547 0.63418 D8 -2.66554 -0.00007 -0.01490 0.04217 0.02722 -2.63832 D9 -2.93804 -0.00107 -0.00581 -0.01033 -0.01618 -2.95422 D10 0.06090 -0.00038 -0.00891 0.00450 -0.00443 0.05647 D11 -0.00613 0.00005 -0.00011 0.00426 0.00421 -0.00192 D12 2.10213 0.00063 0.00704 -0.01156 -0.00447 2.09766 D13 -2.12914 0.00113 0.00864 -0.01672 -0.00805 -2.13719 D14 -2.11158 -0.00071 -0.00702 0.01861 0.01161 -2.09997 D15 -0.00332 -0.00013 0.00013 0.00279 0.00293 -0.00039 D16 2.04859 0.00037 0.00173 -0.00237 -0.00065 2.04795 D17 2.11778 -0.00090 -0.00674 0.02145 0.01478 2.13256 D18 -2.05715 -0.00032 0.00041 0.00563 0.00610 -2.05105 D19 -0.00524 0.00017 0.00201 0.00046 0.00252 -0.00271 D20 0.61338 0.00058 -0.00625 0.01989 0.01338 0.62676 D21 -1.55181 -0.00143 -0.00521 0.00518 -0.00019 -1.55200 D22 2.65836 -0.00097 -0.00716 0.01260 0.00533 2.66369 D23 0.60457 -0.00014 -0.01202 0.02352 0.01155 0.61613 D24 -2.98654 -0.00019 -0.00702 -0.00589 -0.01281 -2.99934 D25 -1.51130 -0.00073 -0.02032 0.03877 0.01846 -1.49283 D26 1.18078 -0.00078 -0.01532 0.00936 -0.00590 1.17488 D27 2.73929 0.00000 -0.01937 0.03819 0.01872 2.75801 D28 -0.85182 -0.00005 -0.01436 0.00878 -0.00564 -0.85746 D29 1.60026 0.00095 0.00417 0.00436 0.00861 1.60887 D30 -0.56489 -0.00098 0.00661 -0.01012 -0.00339 -0.56828 D31 -2.61034 0.00061 0.00732 -0.00528 0.00208 -2.60826 D32 -0.63489 0.00077 0.01302 -0.02629 -0.01324 -0.64814 D33 2.65702 0.00000 0.01294 -0.03807 -0.02509 2.63193 D34 2.96884 0.00108 0.00866 0.00378 0.01247 2.98131 D35 -0.02243 0.00032 0.00858 -0.00800 0.00062 -0.02181 D36 0.00996 -0.00004 -0.00089 0.00012 -0.00076 0.00919 D37 -2.98834 -0.00055 0.00206 -0.01353 -0.01155 -2.99989 D38 3.00020 0.00057 -0.00064 0.01078 0.01022 3.01042 D39 0.00191 0.00006 0.00231 -0.00287 -0.00057 0.00134 D40 0.27872 0.00057 0.01580 -0.02053 -0.00494 0.27378 D41 -0.31426 -0.00040 -0.02043 0.02353 0.00339 -0.31086 D42 -0.01843 0.00145 0.02076 0.00900 0.02970 0.01126 D43 2.56388 0.00148 0.02663 -0.01905 0.00772 2.57159 D44 -3.08825 -0.00185 -0.01517 -0.05040 -0.06562 3.12932 D45 -0.50594 -0.00183 -0.00930 -0.07846 -0.08760 -0.59354 D46 0.02611 -0.00207 -0.03060 -0.01353 -0.04415 -0.01805 D47 3.11077 0.00057 -0.00213 0.03348 0.03147 -3.14095 D48 0.00381 -0.00032 -0.00303 -0.00112 -0.00414 -0.00033 D49 2.60830 -0.00069 0.00623 -0.03931 -0.03344 2.57486 D50 -2.55949 0.00025 -0.00694 0.03119 0.02456 -2.53493 D51 0.04500 -0.00013 0.00232 -0.00701 -0.00474 0.04025 D52 2.49204 0.00019 0.01663 0.00218 0.01841 2.51046 D53 -1.30538 -0.00012 0.02168 -0.03004 -0.00864 -1.31402 D54 0.01197 -0.00092 -0.01559 -0.00710 -0.02266 -0.01068 D55 3.09301 0.00167 0.01487 0.03954 0.05443 -3.13574 D56 -2.61036 -0.00099 -0.02631 0.02611 -0.00033 -2.61069 D57 0.47068 0.00160 0.00415 0.07275 0.07676 0.54744 D58 1.29792 0.00028 -0.02181 0.04400 0.02256 1.32048 D59 -2.45354 0.00009 -0.01107 0.00539 -0.00534 -2.45888 D60 -0.02369 0.00187 0.02868 0.01283 0.04152 0.01783 D61 -3.11758 -0.00017 0.00470 -0.02378 -0.01923 -3.13681 Item Value Threshold Converged? Maximum Force 0.012255 0.000450 NO RMS Force 0.001781 0.000300 NO Maximum Displacement 0.063926 0.001800 NO RMS Displacement 0.016954 0.001200 NO Predicted change in Energy=-9.351944D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.089211 -1.317120 -0.064272 2 6 0 -1.267285 -0.727306 -0.234681 3 6 0 -1.267251 0.794837 -0.234834 4 6 0 0.091413 1.383543 -0.061627 5 6 0 1.193148 0.722433 -0.641928 6 6 0 1.193326 -0.658754 -0.637359 7 1 0 0.136069 -2.402168 0.115857 8 1 0 -1.683642 -1.092678 -1.213046 9 1 0 -1.682887 1.160410 -1.212673 10 1 0 0.135395 2.474322 0.085008 11 1 0 2.075750 1.295591 -0.962040 12 1 0 2.077342 -1.232433 -0.952795 13 1 0 -1.937171 -1.111241 0.579310 14 1 0 -1.940385 1.175983 0.578537 15 6 0 1.686115 1.219301 2.263855 16 6 0 0.292752 0.797778 1.944947 17 6 0 0.283214 -0.630947 1.971553 18 6 0 1.664759 -1.065733 2.304493 19 8 0 2.482839 0.073825 2.458801 20 1 0 -0.552722 1.413828 2.269140 21 1 0 -0.576614 -1.232316 2.281649 22 8 0 2.216407 -2.146253 2.450535 23 8 0 2.254439 2.296134 2.364684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488960 0.000000 3 C 2.515838 1.522142 0.000000 4 C 2.700664 2.516285 1.490820 0.000000 5 C 2.390008 2.884671 2.494901 1.409835 0.000000 6 C 1.407460 2.494285 2.886069 2.390953 1.381195 7 H 1.100897 2.213018 3.509007 3.790132 3.384492 8 H 2.124397 1.124299 2.166331 3.257032 3.449163 9 H 3.255351 2.166256 1.123640 2.126696 2.964651 10 H 3.794661 3.510005 2.211422 1.101470 2.171726 11 H 3.402731 3.974550 3.457635 2.180842 1.099985 12 H 2.179291 3.457943 3.976379 3.403149 2.167934 13 H 2.136073 1.121933 2.178246 3.278704 3.827882 14 H 3.278418 2.176441 1.122477 2.140349 3.393268 15 C 3.795222 4.330650 3.891784 2.824520 2.988891 16 C 2.924241 3.083890 2.680497 2.100000 2.740130 17 C 2.157094 2.698296 3.050400 2.868584 3.080568 18 C 2.855975 3.893433 4.301927 3.751385 3.478699 19 O 3.745674 4.686159 4.673189 3.713063 3.420309 20 H 3.648967 3.371078 2.676487 2.418326 3.464160 21 H 2.440053 2.657814 3.304393 3.574901 3.937055 22 O 3.396569 4.621678 5.291228 4.825558 4.340477 23 O 4.862473 5.319815 4.627493 3.376165 3.555642 6 7 8 9 10 6 C 0.000000 7 H 2.173619 0.000000 8 H 2.965915 2.606165 0.000000 9 H 3.451514 4.214922 2.253089 0.000000 10 H 3.384849 4.876588 4.209196 2.591619 0.000000 11 H 2.168768 4.312499 4.460926 3.769409 2.500139 12 H 1.100041 2.505761 3.772567 4.464589 4.311407 13 H 3.388958 2.485881 1.810293 2.904525 4.170867 14 H 3.829466 4.162800 2.902156 1.809691 2.497623 15 C 3.490984 4.486822 5.365570 4.841476 2.954181 16 C 3.098520 3.689143 4.177665 3.742355 2.508971 17 C 2.763240 2.569530 3.771390 4.148953 3.636427 18 C 3.007053 2.985477 4.856500 5.341620 4.449389 19 O 3.433034 4.138508 5.674746 5.658061 4.111906 20 H 3.973917 4.435413 4.437022 3.669402 2.523606 21 H 3.461541 2.562640 3.668501 4.377129 4.367077 22 O 3.576931 3.137518 5.453644 6.289484 5.592499 23 O 4.343914 5.623056 6.308144 5.439659 3.117535 11 12 13 14 15 11 H 0.000000 12 H 2.528041 0.000000 13 H 4.926676 4.298644 0.000000 14 H 4.303141 4.928242 2.287226 0.000000 15 C 3.250236 4.063360 4.625723 3.999208 0.000000 16 C 3.446371 3.962755 3.237573 2.645187 1.490249 17 C 3.940901 3.483172 2.664420 3.185887 2.340297 18 C 4.051543 3.287543 3.994023 4.582714 2.285495 19 O 3.655214 3.675558 4.947055 4.931029 1.408861 20 H 4.166938 4.929584 3.338891 2.200071 2.247278 21 H 4.893554 4.183910 2.182597 3.249671 3.336268 22 O 4.848891 3.526622 4.671717 5.640970 3.412186 23 O 3.478521 4.846423 5.689232 4.694848 1.221772 16 17 18 19 20 16 C 0.000000 17 C 1.429005 0.000000 18 C 2.341869 1.486120 0.000000 19 O 2.363182 2.360606 1.411261 0.000000 20 H 1.095192 2.229002 3.326664 3.323584 0.000000 21 H 2.233932 1.094125 2.247671 3.331312 2.646281 22 O 3.552941 2.502561 1.221952 2.236023 4.513885 23 O 2.503889 3.550786 3.413722 2.235997 2.944104 21 22 23 21 H 0.000000 22 O 2.943599 0.000000 23 O 4.524568 4.443379 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 -1.328778 1.342792 0.294512 2 6 0 -2.388019 0.741963 -0.562234 3 6 0 -2.356325 -0.779718 -0.582150 4 6 0 -1.268963 -1.356972 0.258663 5 6 0 -0.925280 -0.704312 1.460142 6 6 0 -0.950732 0.676565 1.475261 7 1 0 -1.190087 2.432101 0.216125 8 1 0 -3.385324 1.081446 -0.169574 9 1 0 -3.337489 -1.170943 -0.198971 10 1 0 -1.110759 -2.443652 0.173018 11 1 0 -0.523634 -1.280410 2.306758 12 1 0 -0.568703 1.247074 2.334717 13 1 0 -2.284348 1.141923 -1.605315 14 1 0 -2.239396 -1.144639 -1.637193 15 6 0 1.503705 -1.128348 -0.229146 16 6 0 0.291572 -0.721923 -0.994909 17 6 0 0.274047 0.706959 -1.001530 18 6 0 1.470038 1.156859 -0.242750 19 8 0 2.176842 0.025643 0.218159 20 1 0 -0.056335 -1.334377 -1.833542 21 1 0 -0.119387 1.311138 -1.824504 22 8 0 1.938009 2.243453 0.063002 23 8 0 1.996134 -2.199453 0.091754 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2477944 0.8464133 0.6470668 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.4826085438 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.518478288147E-01 A.U. after 15 cycles Convg = 0.3593D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001985682 0.004814175 0.016451112 2 6 -0.000969186 -0.000491277 0.000128429 3 6 -0.001185992 0.000073173 0.000382413 4 6 0.001247199 -0.002267277 0.016364207 5 6 0.001641444 -0.000143521 0.000391211 6 6 0.001445329 -0.000243119 0.000050978 7 1 0.000099762 -0.000517123 0.000568740 8 1 -0.000809198 -0.000834895 -0.000111517 9 1 -0.000768889 0.000848197 -0.000352569 10 1 -0.000008556 0.000989012 0.000012828 11 1 0.000402304 -0.000225307 0.000149670 12 1 0.000491089 0.000164090 0.000324885 13 1 -0.002231155 0.000006942 -0.001028330 14 1 -0.001681119 0.000102771 -0.001175909 15 6 0.001127433 -0.000443926 -0.002479510 16 6 0.000064225 0.001810905 -0.014854517 17 6 -0.000329551 -0.004590631 -0.014567303 18 6 0.001146051 0.000505941 -0.001834630 19 8 -0.001212922 -0.000089036 0.000637902 20 1 0.000786341 0.000846405 -0.000297858 21 1 0.001061533 -0.000498101 0.000106748 22 8 -0.001155371 0.002553436 0.000354748 23 8 -0.001146452 -0.002370836 0.000778272 ------------------------------------------------------------------- Cartesian Forces: Max 0.016451112 RMS 0.003966080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.018086374 RMS 0.002407999 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 9 DE= -7.02D-04 DEPred=-9.35D-04 R= 7.51D-01 SS= 1.41D+00 RLast= 2.24D-01 DXNew= 2.1563D+00 6.7166D-01 Trust test= 7.51D-01 RLast= 2.24D-01 DXMaxT set to 1.28D+00 ITU= 1 0 1 1 0 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00431 0.00739 0.00982 0.01282 0.01650 Eigenvalues --- 0.01740 0.01747 0.01953 0.02160 0.02250 Eigenvalues --- 0.02334 0.02462 0.02689 0.03575 0.03916 Eigenvalues --- 0.04447 0.05395 0.05649 0.05791 0.07176 Eigenvalues --- 0.07286 0.07512 0.10952 0.11759 0.12807 Eigenvalues --- 0.13923 0.14339 0.15777 0.15798 0.16083 Eigenvalues --- 0.16426 0.19458 0.20930 0.22832 0.23823 Eigenvalues --- 0.24602 0.25001 0.25015 0.28544 0.30849 Eigenvalues --- 0.31011 0.31049 0.31166 0.31872 0.33287 Eigenvalues --- 0.33511 0.33566 0.33608 0.33685 0.34409 Eigenvalues --- 0.34889 0.38577 0.40257 0.43003 0.44885 Eigenvalues --- 0.45226 0.48878 0.51693 0.78881 0.96970 Eigenvalues --- 1.135881000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.75595108D-04 EMin= 4.30814927D-03 Quartic linear search produced a step of -0.18263. Iteration 1 RMS(Cart)= 0.01659690 RMS(Int)= 0.00015051 Iteration 2 RMS(Cart)= 0.00017805 RMS(Int)= 0.00002950 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002950 Iteration 1 RMS(Cart)= 0.00001798 RMS(Int)= 0.00000636 Iteration 2 RMS(Cart)= 0.00000541 RMS(Int)= 0.00000699 Iteration 3 RMS(Cart)= 0.00000164 RMS(Int)= 0.00000741 Iteration 4 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000755 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81373 0.00245 0.00287 -0.00425 -0.00140 2.81233 R2 2.65971 0.00184 0.00034 0.00187 0.00219 2.66191 R3 2.08039 0.00061 0.00004 0.00101 0.00104 2.08144 R4 4.07632 -0.01809 0.00000 0.00000 0.00000 4.07631 R5 2.87643 0.00234 0.00045 0.00135 0.00179 2.87822 R6 2.12462 0.00067 0.00102 -0.00050 0.00052 2.12514 R7 2.12015 0.00029 0.00043 -0.00188 -0.00145 2.11869 R8 2.81724 0.00224 0.00314 -0.00457 -0.00142 2.81582 R9 2.12337 0.00087 0.00108 -0.00048 0.00060 2.12397 R10 2.12117 -0.00100 0.00011 -0.00289 -0.00280 2.11838 R11 2.66420 0.00220 0.00036 0.00247 0.00285 2.66706 R12 2.08148 0.00098 0.00011 0.00138 0.00149 2.08297 R13 3.96842 -0.01657 0.00000 0.00000 0.00000 3.96843 R14 2.61008 0.00124 -0.00270 0.00516 0.00247 2.61255 R15 2.07867 0.00016 0.00049 -0.00112 -0.00062 2.07805 R16 2.07878 0.00022 0.00043 -0.00085 -0.00042 2.07836 R17 4.12451 0.00162 -0.01278 0.08837 0.07564 4.20015 R18 4.15753 0.00119 -0.01292 0.08598 0.07300 4.23053 R19 2.81616 -0.00102 -0.00016 0.00040 0.00024 2.81640 R20 2.66236 -0.00213 -0.00010 -0.00175 -0.00185 2.66051 R21 2.30882 -0.00256 -0.00014 -0.00064 -0.00079 2.30803 R22 2.70043 -0.00209 0.00037 0.00082 0.00119 2.70162 R23 2.06961 0.00142 0.00089 0.00042 0.00129 2.07090 R24 2.80836 -0.00106 -0.00026 0.00038 0.00013 2.80849 R25 2.06760 0.00022 0.00034 0.00035 0.00072 2.06832 R26 2.66690 -0.00222 -0.00005 -0.00215 -0.00221 2.66468 R27 2.30916 -0.00274 -0.00011 -0.00081 -0.00092 2.30824 A1 2.07463 0.00099 0.00417 -0.00351 0.00069 2.07532 A2 2.03524 -0.00030 -0.00109 0.00292 0.00185 2.03709 A3 2.08779 -0.00024 -0.00075 0.00153 0.00082 2.08861 A4 1.97808 -0.00070 -0.00169 0.00233 0.00068 1.97876 A5 1.88414 0.00100 0.00152 -0.00015 0.00131 1.88545 A6 1.90220 -0.00061 -0.00067 0.00029 -0.00035 1.90185 A7 1.90170 -0.00012 0.00075 0.00273 0.00349 1.90519 A8 1.92015 0.00065 0.00015 -0.00264 -0.00255 1.91760 A9 1.87447 -0.00019 0.00004 -0.00279 -0.00271 1.87176 A10 1.97675 0.00032 -0.00126 0.00325 0.00195 1.97870 A11 1.90226 -0.00013 0.00085 0.00181 0.00264 1.90490 A12 1.91715 0.00086 0.00036 -0.00052 -0.00010 1.91706 A13 1.88572 0.00052 0.00143 -0.00093 0.00054 1.88626 A14 1.90525 -0.00170 -0.00126 -0.00184 -0.00311 1.90214 A15 1.87370 0.00011 -0.00005 -0.00205 -0.00212 1.87158 A16 2.07053 0.00036 0.00364 -0.00481 -0.00115 2.06938 A17 2.02964 -0.00004 -0.00063 0.00181 0.00120 2.03084 A18 2.08056 0.00004 -0.00090 0.00191 0.00103 2.08159 A19 2.05744 0.00007 -0.00055 0.00151 0.00099 2.05843 A20 2.09725 0.00028 0.00117 -0.00181 -0.00066 2.09660 A21 2.11989 -0.00034 -0.00089 0.00126 0.00036 2.12025 A22 2.05897 -0.00003 -0.00051 0.00068 0.00015 2.05912 A23 2.09813 0.00031 0.00130 -0.00249 -0.00118 2.09696 A24 2.11842 -0.00028 -0.00104 0.00204 0.00101 2.11943 A25 1.78510 -0.00329 0.00310 -0.01511 -0.01207 1.77303 A26 1.78778 -0.00515 0.00198 -0.01807 -0.01611 1.77167 A27 1.90538 0.00078 -0.00025 0.00256 0.00223 1.90761 A28 2.34883 -0.00003 0.00009 -0.00074 -0.00071 2.34812 A29 2.02876 -0.00074 -0.00016 -0.00130 -0.00152 2.02724 A30 1.85986 -0.00033 0.00004 -0.00149 -0.00145 1.85841 A31 2.09364 0.00008 0.00265 -0.00964 -0.00700 2.08664 A32 2.15523 0.00027 0.00004 0.00173 0.00177 2.15700 A33 1.86552 -0.00048 0.00002 -0.00121 -0.00121 1.86431 A34 2.16524 0.00052 -0.00018 0.00182 0.00171 2.16695 A35 2.10164 0.00025 0.00272 -0.00795 -0.00523 2.09641 A36 1.90408 0.00092 -0.00020 0.00251 0.00222 1.90630 A37 2.35344 -0.00015 0.00021 -0.00137 -0.00122 2.35222 A38 2.02556 -0.00076 -0.00024 -0.00081 -0.00111 2.02445 A39 1.88975 -0.00087 0.00035 -0.00197 -0.00165 1.88810 A40 1.77077 0.00136 0.00392 -0.00073 0.00317 1.77394 A41 1.81144 -0.00041 0.00314 -0.00522 -0.00209 1.80936 D1 -0.61003 0.00080 0.00331 0.00233 0.00565 -0.60438 D2 1.49797 0.00091 0.00423 0.00715 0.01141 1.50938 D3 -2.75446 0.00090 0.00475 0.00391 0.00873 -2.74573 D4 2.96514 -0.00020 -0.00233 -0.00033 -0.00267 2.96247 D5 -1.21004 -0.00009 -0.00141 0.00448 0.00309 -1.20695 D6 0.82072 -0.00010 -0.00089 0.00125 0.00041 0.82112 D7 0.63418 -0.00066 -0.00283 0.00064 -0.00217 0.63201 D8 -2.63832 -0.00078 -0.00497 0.00276 -0.00221 -2.64053 D9 -2.95422 0.00037 0.00296 0.00368 0.00665 -2.94756 D10 0.05647 0.00025 0.00081 0.00580 0.00662 0.06308 D11 -0.00192 -0.00020 -0.00077 -0.00392 -0.00474 -0.00665 D12 2.09766 0.00059 0.00082 -0.00172 -0.00092 2.09674 D13 -2.13719 0.00114 0.00147 -0.00344 -0.00200 -2.13919 D14 -2.09997 -0.00093 -0.00212 -0.00715 -0.00930 -2.10926 D15 -0.00039 -0.00015 -0.00053 -0.00496 -0.00549 -0.00587 D16 2.04795 0.00041 0.00012 -0.00667 -0.00657 2.04138 D17 2.13256 -0.00100 -0.00270 -0.00386 -0.00660 2.12596 D18 -2.05105 -0.00022 -0.00111 -0.00166 -0.00279 -2.05384 D19 -0.00271 0.00034 -0.00046 -0.00337 -0.00387 -0.00658 D20 0.62676 -0.00212 -0.00244 -0.01083 -0.01318 0.61358 D21 -1.55200 -0.00126 0.00003 -0.01219 -0.01209 -1.56409 D22 2.66369 -0.00136 -0.00097 -0.01237 -0.01329 2.65040 D23 0.61613 -0.00074 -0.00211 0.00214 0.00005 0.61618 D24 -2.99934 0.00006 0.00234 0.00034 0.00267 -2.99667 D25 -1.49283 -0.00115 -0.00337 -0.00155 -0.00490 -1.49774 D26 1.17488 -0.00035 0.00108 -0.00336 -0.00228 1.17260 D27 2.75801 -0.00065 -0.00342 0.00238 -0.00101 2.75699 D28 -0.85746 0.00014 0.00103 0.00057 0.00161 -0.85585 D29 1.60887 0.00008 -0.00157 0.00048 -0.00103 1.60783 D30 -0.56828 0.00025 0.00062 -0.00202 -0.00131 -0.56959 D31 -2.60826 0.00046 -0.00038 0.00118 0.00084 -2.60741 D32 -0.64814 0.00084 0.00242 0.00176 0.00417 -0.64397 D33 2.63193 0.00084 0.00458 -0.00608 -0.00152 2.63041 D34 2.98131 0.00004 -0.00228 0.00372 0.00145 2.98276 D35 -0.02181 0.00004 -0.00011 -0.00412 -0.00424 -0.02605 D36 0.00919 0.00007 0.00014 -0.00256 -0.00243 0.00676 D37 -2.99989 0.00015 0.00211 -0.00434 -0.00222 -3.00211 D38 3.01042 0.00013 -0.00187 0.00514 0.00325 3.01367 D39 0.00134 0.00020 0.00010 0.00335 0.00346 0.00480 D40 0.27378 -0.00215 0.00090 0.01014 0.01101 0.28479 D41 -0.31086 -0.00094 -0.00062 0.00490 0.00431 -0.30656 D42 0.01126 -0.00027 -0.00542 -0.01015 -0.01559 -0.00433 D43 2.57159 -0.00016 -0.00141 -0.02291 -0.02433 2.54726 D44 3.12932 0.00065 0.01198 0.01968 0.03165 -3.12222 D45 -0.59354 0.00075 0.01600 0.00692 0.02291 -0.57063 D46 -0.01805 0.00051 0.00806 0.01849 0.02655 0.00850 D47 -3.14095 -0.00022 -0.00575 -0.00519 -0.01096 3.13127 D48 -0.00033 -0.00007 0.00076 -0.00178 -0.00103 -0.00136 D49 2.57486 0.00046 0.00611 -0.01703 -0.01090 2.56396 D50 -2.53493 -0.00009 -0.00449 0.01636 0.01189 -2.52304 D51 0.04025 0.00043 0.00087 0.00111 0.00202 0.04228 D52 2.51046 -0.00050 -0.00336 0.00820 0.00484 2.51530 D53 -1.31402 -0.00059 0.00158 -0.00889 -0.00733 -1.32136 D54 -0.01068 0.00038 0.00414 0.01313 0.01730 0.00662 D55 -3.13574 -0.00025 -0.00994 -0.01329 -0.02320 3.12425 D56 -2.61069 -0.00024 0.00006 0.02402 0.02406 -2.58664 D57 0.54744 -0.00087 -0.01402 -0.00241 -0.01644 0.53100 D58 1.32048 -0.00008 -0.00412 -0.00585 -0.00999 1.31049 D59 -2.45888 0.00031 0.00098 -0.02044 -0.01947 -2.47835 D60 0.01783 -0.00056 -0.00758 -0.01961 -0.02720 -0.00936 D61 -3.13681 -0.00006 0.00351 0.00123 0.00478 -3.13203 Item Value Threshold Converged? Maximum Force 0.002737 0.000450 NO RMS Force 0.000926 0.000300 NO Maximum Displacement 0.048864 0.001800 NO RMS Displacement 0.016637 0.001200 NO Predicted change in Energy=-2.798861D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.073190 -1.317710 -0.067412 2 6 0 -1.280494 -0.726109 -0.247261 3 6 0 -1.278739 0.796975 -0.250632 4 6 0 0.076805 1.386919 -0.064153 5 6 0 1.185510 0.723523 -0.632109 6 6 0 1.184311 -0.658976 -0.629276 7 1 0 0.118883 -2.402482 0.117982 8 1 0 -1.695321 -1.096880 -1.224561 9 1 0 -1.686779 1.163844 -1.231545 10 1 0 0.119445 2.478457 0.083163 11 1 0 2.070280 1.296379 -0.945576 12 1 0 2.070150 -1.233955 -0.936345 13 1 0 -1.954451 -1.104615 0.564851 14 1 0 -1.957173 1.179989 0.555382 15 6 0 1.702918 1.216755 2.260634 16 6 0 0.311215 0.793286 1.936510 17 6 0 0.304979 -0.636034 1.965970 18 6 0 1.687063 -1.065163 2.304266 19 8 0 2.497059 0.075393 2.481450 20 1 0 -0.532253 1.410142 2.266641 21 1 0 -0.550756 -1.240435 2.282775 22 8 0 2.235955 -2.143114 2.473729 23 8 0 2.262426 2.294846 2.388631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488220 0.000000 3 C 2.516579 1.523089 0.000000 4 C 2.704633 2.518071 1.490069 0.000000 5 C 2.392231 2.886299 2.494683 1.411346 0.000000 6 C 1.408620 2.495136 2.886135 2.394080 1.382503 7 H 1.101449 2.214020 3.510805 3.794010 3.387070 8 H 2.124945 1.124575 2.169969 3.264389 3.458910 9 H 3.257424 2.169288 1.123958 2.126686 2.967028 10 H 3.799433 3.512586 2.212175 1.102259 2.174374 11 H 3.404849 3.975650 3.456628 2.181524 1.099656 12 H 2.179428 3.458259 3.976170 3.406336 2.169531 13 H 2.134595 1.121164 2.176613 3.275574 3.825462 14 H 3.278528 2.176084 1.120996 2.136284 3.390421 15 C 3.807798 4.354883 3.920836 2.842154 2.979757 16 C 2.920387 3.100154 2.703989 2.100000 2.714233 17 C 2.157093 2.724010 3.078149 2.875031 3.061658 18 C 2.879796 3.928313 4.334864 3.770285 3.474659 19 O 3.783195 4.728443 4.716100 3.749377 3.440128 20 H 3.640815 3.382770 2.696271 2.409168 3.438736 21 H 2.432829 2.682932 3.331538 3.578392 3.920242 22 O 3.437476 4.666594 5.330980 4.854268 4.355144 23 O 4.886252 5.350363 4.663601 3.408434 3.571228 6 7 8 9 10 6 C 0.000000 7 H 2.175625 0.000000 8 H 2.972945 2.607365 0.000000 9 H 3.453774 4.219043 2.260751 0.000000 10 H 3.388952 4.881064 4.217411 2.592125 0.000000 11 H 2.169885 4.315168 4.470489 3.770257 2.502273 12 H 1.099819 2.506891 3.778971 4.466665 4.315860 13 H 3.387677 2.486537 1.808094 2.905958 4.167910 14 H 3.828071 4.163584 2.901878 1.807341 2.494265 15 C 3.484093 4.494331 5.389575 4.867049 2.973325 16 C 3.074836 3.681979 4.194196 3.763757 2.512265 17 C 2.740265 2.563208 3.793820 4.175017 3.644097 18 C 3.003900 3.004572 4.888164 5.371522 4.466315 19 O 3.455317 4.169120 5.717061 5.698733 4.144822 20 H 3.951477 4.424570 4.452682 3.692005 2.516661 21 H 3.439272 2.546586 3.692159 4.406989 4.372370 22 O 3.596841 3.177863 5.497898 6.328734 5.617237 23 O 4.358344 5.640525 6.342139 5.475496 3.152977 11 12 13 14 15 11 H 0.000000 12 H 2.530350 0.000000 13 H 4.923882 4.297409 0.000000 14 H 4.299628 4.926632 2.284624 0.000000 15 C 3.228170 4.044937 4.651966 4.038008 0.000000 16 C 3.413771 3.931520 3.258330 2.683773 1.490376 17 C 3.915049 3.449170 2.699579 3.225683 2.339635 18 C 4.035494 3.267538 4.035808 4.623826 2.282391 19 O 3.662984 3.684829 4.988157 4.976953 1.407881 20 H 4.135753 4.901313 3.353019 2.238700 2.243530 21 H 4.871089 4.151135 2.222626 3.289429 3.334265 22 O 4.852753 3.533082 4.720360 5.683784 3.408557 23 O 3.485799 4.852306 5.715292 4.733786 1.221357 16 17 18 19 20 16 C 0.000000 17 C 1.429637 0.000000 18 C 2.341375 1.486188 0.000000 19 O 2.364370 2.361580 1.410090 0.000000 20 H 1.095872 2.231188 3.324743 3.317293 0.000000 21 H 2.235825 1.094508 2.244776 3.325666 2.650691 22 O 3.551855 2.501555 1.221466 2.233833 4.509046 23 O 2.503262 3.549690 3.409960 2.233751 2.933908 21 22 23 21 H 0.000000 22 O 2.935482 0.000000 23 O 4.519227 4.438856 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 -1.342302 1.347645 0.286670 2 6 0 -2.409743 0.747634 -0.559115 3 6 0 -2.384029 -0.775160 -0.574536 4 6 0 -1.289705 -1.356269 0.253155 5 6 0 -0.928098 -0.701295 1.449877 6 6 0 -0.951324 0.680937 1.464315 7 1 0 -1.197328 2.436281 0.202731 8 1 0 -3.403502 1.096013 -0.164470 9 1 0 -3.362580 -1.164302 -0.181741 10 1 0 -1.135583 -2.444259 0.166550 11 1 0 -0.520508 -1.277630 2.293056 12 1 0 -0.558687 1.252308 2.318114 13 1 0 -2.310792 1.141042 -1.604318 14 1 0 -2.279122 -1.143238 -1.628170 15 6 0 1.504227 -1.130861 -0.216921 16 6 0 0.289422 -0.719251 -0.975898 17 6 0 0.280803 0.710341 -0.983143 18 6 0 1.483906 1.151400 -0.230305 19 8 0 2.198560 0.017711 0.208298 20 1 0 -0.056321 -1.331851 -1.816207 21 1 0 -0.104596 1.318386 -1.807580 22 8 0 1.970706 2.234626 0.055396 23 8 0 2.006995 -2.204021 0.078485 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2558587 0.8366474 0.6394997 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.9004281682 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.520707969662E-01 A.U. after 13 cycles Convg = 0.3617D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004765794 0.005318831 0.016478588 2 6 -0.000738764 0.000355304 0.000839625 3 6 -0.000812457 -0.000502209 0.000738812 4 6 0.004483361 -0.003717716 0.015822718 5 6 0.000302127 -0.001111327 -0.000454443 6 6 0.000307408 0.000936492 -0.000155238 7 1 -0.000046851 -0.000173663 0.000009170 8 1 -0.000450927 -0.000445276 -0.000074810 9 1 -0.000475656 0.000502501 -0.000326449 10 1 -0.000039525 0.000313168 -0.000089550 11 1 0.000593438 -0.000258862 0.000282926 12 1 0.000586831 0.000287470 0.000310752 13 1 -0.002347684 -0.000212560 -0.000331386 14 1 -0.002268694 0.000222995 -0.000217761 15 6 -0.000195890 0.000295216 0.001255865 16 6 -0.001681391 0.002054458 -0.015526434 17 6 -0.002162174 -0.003914689 -0.016013124 18 6 -0.000225006 -0.000047166 0.001206716 19 8 -0.000481265 -0.000100328 -0.001905271 20 1 0.000758069 0.000354372 -0.000322630 21 1 0.000991532 -0.000159866 0.000013591 22 8 -0.000430183 0.001241062 -0.000809790 23 8 -0.000432093 -0.001238208 -0.000731877 ------------------------------------------------------------------- Cartesian Forces: Max 0.016478588 RMS 0.004106072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.017562666 RMS 0.002305050 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 7 8 9 10 DE= -2.23D-04 DEPred=-2.80D-04 R= 7.97D-01 SS= 1.41D+00 RLast= 1.40D-01 DXNew= 2.1563D+00 4.1904D-01 Trust test= 7.97D-01 RLast= 1.40D-01 DXMaxT set to 1.28D+00 ITU= 1 1 0 1 1 0 1 1 0 0 Eigenvalues --- 0.00433 0.00576 0.00983 0.01241 0.01649 Eigenvalues --- 0.01751 0.01809 0.01961 0.02156 0.02257 Eigenvalues --- 0.02333 0.02474 0.03040 0.03914 0.04349 Eigenvalues --- 0.04458 0.05263 0.05505 0.05657 0.07063 Eigenvalues --- 0.07211 0.07565 0.10862 0.11682 0.13361 Eigenvalues --- 0.13968 0.14401 0.15791 0.15974 0.16092 Eigenvalues --- 0.17444 0.19486 0.20877 0.22959 0.23705 Eigenvalues --- 0.24576 0.24998 0.25023 0.28363 0.30835 Eigenvalues --- 0.31011 0.31029 0.31115 0.31813 0.33339 Eigenvalues --- 0.33490 0.33563 0.33620 0.33685 0.34723 Eigenvalues --- 0.35113 0.38939 0.40762 0.43010 0.45113 Eigenvalues --- 0.48139 0.51715 0.53008 0.78413 0.96972 Eigenvalues --- 1.104311000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-1.37508665D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.84124 0.15876 Iteration 1 RMS(Cart)= 0.00966484 RMS(Int)= 0.00007085 Iteration 2 RMS(Cart)= 0.00007675 RMS(Int)= 0.00001709 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001709 Iteration 1 RMS(Cart)= 0.00000309 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000101 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81233 0.00352 0.00022 0.00287 0.00309 2.81542 R2 2.66191 0.00076 -0.00035 0.00149 0.00113 2.66304 R3 2.08144 0.00017 -0.00017 0.00094 0.00077 2.08221 R4 4.07631 -0.01756 0.00000 0.00000 0.00000 4.07631 R5 2.87822 0.00075 -0.00028 0.00177 0.00152 2.87974 R6 2.12514 0.00038 -0.00008 0.00099 0.00090 2.12604 R7 2.11869 0.00123 0.00023 -0.00087 -0.00064 2.11805 R8 2.81582 0.00353 0.00023 0.00337 0.00361 2.81943 R9 2.12397 0.00062 -0.00010 0.00152 0.00143 2.12540 R10 2.11838 0.00085 0.00044 -0.00258 -0.00212 2.11625 R11 2.66706 0.00088 -0.00045 0.00211 0.00166 2.66871 R12 2.08297 0.00030 -0.00024 0.00141 0.00117 2.08414 R13 3.96843 -0.01637 0.00000 0.00000 0.00000 3.96843 R14 2.61255 -0.00106 -0.00039 -0.00084 -0.00125 2.61130 R15 2.07805 0.00026 0.00010 0.00010 0.00020 2.07824 R16 2.07836 0.00024 0.00007 0.00023 0.00029 2.07865 R17 4.20015 -0.00024 -0.01201 0.07229 0.06029 4.26044 R18 4.23053 -0.00039 -0.01159 0.06835 0.05676 4.28729 R19 2.81640 -0.00085 -0.00004 0.00025 0.00020 2.81661 R20 2.66051 -0.00124 0.00029 -0.00159 -0.00130 2.65921 R21 2.30803 -0.00137 0.00012 -0.00094 -0.00081 2.30722 R22 2.70162 -0.00160 -0.00019 0.00046 0.00026 2.70188 R23 2.07090 -0.00014 -0.00020 -0.00090 -0.00112 2.06978 R24 2.80849 -0.00092 -0.00002 0.00007 0.00005 2.80854 R25 2.06832 -0.00083 -0.00012 -0.00243 -0.00254 2.06578 R26 2.66468 -0.00128 0.00035 -0.00209 -0.00174 2.66295 R27 2.30824 -0.00140 0.00015 -0.00100 -0.00086 2.30738 A1 2.07532 0.00094 -0.00011 0.00175 0.00165 2.07697 A2 2.03709 -0.00042 -0.00029 -0.00073 -0.00103 2.03606 A3 2.08861 -0.00035 -0.00013 -0.00232 -0.00246 2.08615 A4 1.97876 -0.00087 -0.00011 -0.00297 -0.00308 1.97568 A5 1.88545 0.00055 -0.00021 -0.00327 -0.00347 1.88198 A6 1.90185 0.00062 0.00006 0.01530 0.01534 1.91719 A7 1.90519 -0.00009 -0.00055 0.00066 0.00008 1.90527 A8 1.91760 0.00027 0.00041 0.00104 0.00141 1.91901 A9 1.87176 -0.00045 0.00043 -0.01143 -0.01098 1.86078 A10 1.97870 -0.00043 -0.00031 -0.00133 -0.00166 1.97704 A11 1.90490 -0.00002 -0.00042 0.00010 -0.00034 1.90456 A12 1.91706 0.00021 0.00002 0.00281 0.00282 1.91988 A13 1.88626 0.00027 -0.00009 -0.00397 -0.00404 1.88222 A14 1.90214 0.00024 0.00049 0.01129 0.01176 1.91390 A15 1.87158 -0.00026 0.00034 -0.00958 -0.00923 1.86235 A16 2.06938 0.00069 0.00018 -0.00035 -0.00017 2.06921 A17 2.03084 -0.00028 -0.00019 -0.00111 -0.00131 2.02953 A18 2.08159 -0.00024 -0.00016 -0.00148 -0.00166 2.07993 A19 2.05843 0.00006 -0.00016 -0.00150 -0.00166 2.05677 A20 2.09660 0.00038 0.00010 0.00201 0.00211 2.09871 A21 2.12025 -0.00047 -0.00006 -0.00064 -0.00069 2.11956 A22 2.05912 0.00014 -0.00002 -0.00175 -0.00179 2.05733 A23 2.09696 0.00037 0.00019 0.00141 0.00160 2.09856 A24 2.11943 -0.00054 -0.00016 -0.00009 -0.00025 2.11918 A25 1.77303 -0.00310 0.00192 -0.01563 -0.01370 1.75933 A26 1.77167 -0.00402 0.00256 -0.02263 -0.02002 1.75166 A27 1.90761 0.00025 -0.00035 0.00153 0.00118 1.90879 A28 2.34812 -0.00004 0.00011 -0.00064 -0.00051 2.34761 A29 2.02724 -0.00018 0.00024 -0.00073 -0.00048 2.02677 A30 1.85841 -0.00004 0.00023 -0.00100 -0.00076 1.85765 A31 2.08664 -0.00023 0.00111 -0.00518 -0.00404 2.08260 A32 2.15700 0.00050 -0.00028 0.00369 0.00338 2.16038 A33 1.86431 -0.00017 0.00019 -0.00102 -0.00082 1.86349 A34 2.16695 0.00069 -0.00027 0.00293 0.00265 2.16960 A35 2.09641 -0.00018 0.00083 -0.00313 -0.00229 2.09412 A36 1.90630 0.00037 -0.00035 0.00176 0.00140 1.90770 A37 2.35222 -0.00011 0.00019 -0.00127 -0.00109 2.35114 A38 2.02445 -0.00024 0.00018 -0.00028 -0.00011 2.02434 A39 1.88810 -0.00040 0.00026 -0.00122 -0.00095 1.88715 A40 1.77394 -0.00140 -0.00050 -0.00593 -0.00644 1.76750 A41 1.80936 -0.00230 0.00033 -0.01352 -0.01316 1.79619 D1 -0.60438 0.00045 -0.00090 -0.00294 -0.00382 -0.60820 D2 1.50938 0.00015 -0.00181 -0.00630 -0.00810 1.50128 D3 -2.74573 0.00025 -0.00139 -0.01347 -0.01488 -2.76060 D4 2.96247 0.00012 0.00042 0.00083 0.00126 2.96374 D5 -1.20695 -0.00017 -0.00049 -0.00253 -0.00301 -1.20997 D6 0.82112 -0.00007 -0.00006 -0.00970 -0.00979 0.81134 D7 0.63201 -0.00021 0.00035 0.00592 0.00626 0.63827 D8 -2.64053 -0.00046 0.00035 0.00230 0.00265 -2.63788 D9 -2.94756 0.00012 -0.00106 0.00247 0.00141 -2.94615 D10 0.06308 -0.00014 -0.00105 -0.00114 -0.00219 0.06089 D11 -0.00665 -0.00005 0.00075 -0.00378 -0.00303 -0.00968 D12 2.09674 -0.00001 0.00015 -0.00964 -0.00949 2.08725 D13 -2.13919 -0.00022 0.00032 -0.01954 -0.01922 -2.15841 D14 -2.10926 -0.00011 0.00148 0.00187 0.00334 -2.10593 D15 -0.00587 -0.00007 0.00087 -0.00399 -0.00312 -0.00899 D16 2.04138 -0.00028 0.00104 -0.01389 -0.01285 2.02853 D17 2.12596 0.00034 0.00105 0.01471 0.01575 2.14171 D18 -2.05384 0.00038 0.00044 0.00886 0.00930 -2.04454 D19 -0.00658 0.00017 0.00061 -0.00104 -0.00044 -0.00702 D20 0.61358 -0.00173 0.00209 -0.00227 -0.00011 0.61347 D21 -1.56409 -0.00123 0.00192 -0.00962 -0.00774 -1.57183 D22 2.65040 -0.00100 0.00211 -0.00435 -0.00227 2.64813 D23 0.61618 -0.00040 -0.00001 0.00789 0.00787 0.62405 D24 -2.99667 -0.00010 -0.00042 0.00112 0.00068 -2.99599 D25 -1.49774 -0.00028 0.00078 0.01140 0.01218 -1.48556 D26 1.17260 0.00001 0.00036 0.00463 0.00499 1.17759 D27 2.75699 -0.00024 0.00016 0.01888 0.01908 2.77607 D28 -0.85585 0.00005 -0.00025 0.01211 0.01189 -0.84396 D29 1.60783 0.00059 0.00016 0.00081 0.00103 1.60886 D30 -0.56959 0.00082 0.00021 -0.00705 -0.00688 -0.57647 D31 -2.60741 0.00052 -0.00013 -0.00307 -0.00317 -2.61058 D32 -0.64397 0.00019 -0.00066 -0.00564 -0.00630 -0.65027 D33 2.63041 0.00052 0.00024 -0.00447 -0.00422 2.62618 D34 2.98276 -0.00011 -0.00023 0.00121 0.00099 2.98374 D35 -0.02605 0.00022 0.00067 0.00238 0.00306 -0.02299 D36 0.00676 0.00010 0.00039 -0.00085 -0.00046 0.00630 D37 -3.00211 0.00029 0.00035 0.00269 0.00304 -2.99907 D38 3.01367 -0.00016 -0.00052 -0.00183 -0.00234 3.01133 D39 0.00480 0.00002 -0.00055 0.00171 0.00117 0.00596 D40 0.28479 -0.00102 -0.00175 -0.00224 -0.00398 0.28081 D41 -0.30656 -0.00041 -0.00068 0.00151 0.00077 -0.30579 D42 -0.00433 0.00043 0.00247 0.00421 0.00670 0.00237 D43 2.54726 0.00096 0.00386 0.00224 0.00609 2.55335 D44 -3.12222 -0.00068 -0.00503 -0.00482 -0.00983 -3.13205 D45 -0.57063 -0.00014 -0.00364 -0.00679 -0.01043 -0.58106 D46 0.00850 -0.00064 -0.00422 -0.00615 -0.01037 -0.00186 D47 3.13127 0.00025 0.00174 0.00102 0.00276 3.13403 D48 -0.00136 -0.00006 0.00016 -0.00069 -0.00053 -0.00189 D49 2.56396 0.00038 0.00173 -0.00402 -0.00230 2.56166 D50 -2.52304 -0.00030 -0.00189 0.00526 0.00337 -2.51967 D51 0.04228 0.00014 -0.00032 0.00193 0.00160 0.04388 D52 2.51530 -0.00201 -0.00077 -0.00750 -0.00828 2.50702 D53 -1.32136 -0.00163 0.00116 -0.01224 -0.01110 -1.33246 D54 0.00662 -0.00032 -0.00275 -0.00304 -0.00578 0.00083 D55 3.12425 0.00080 0.00368 0.00930 0.01297 3.13722 D56 -2.58664 -0.00109 -0.00382 -0.00222 -0.00603 -2.59267 D57 0.53100 0.00003 0.00261 0.01011 0.01272 0.54372 D58 1.31049 0.00138 0.00159 0.00253 0.00411 1.31460 D59 -2.47835 0.00194 0.00309 -0.00021 0.00287 -2.47548 D60 -0.00936 0.00059 0.00432 0.00570 0.01002 0.00066 D61 -3.13203 -0.00029 -0.00076 -0.00401 -0.00478 -3.13682 Item Value Threshold Converged? Maximum Force 0.003450 0.000450 NO RMS Force 0.000759 0.000300 NO Maximum Displacement 0.046815 0.001800 NO RMS Displacement 0.009675 0.001200 NO Predicted change in Energy=-1.472266D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.077849 -1.311935 -0.061160 2 6 0 -1.279678 -0.725857 -0.243653 3 6 0 -1.279742 0.798022 -0.249859 4 6 0 0.077068 1.388430 -0.058857 5 6 0 1.187115 0.728224 -0.630079 6 6 0 1.187968 -0.653613 -0.626976 7 1 0 0.126960 -2.396754 0.125513 8 1 0 -1.687172 -1.099192 -1.223609 9 1 0 -1.678400 1.162448 -1.236390 10 1 0 0.118159 2.480784 0.087485 11 1 0 2.071363 1.301733 -0.944183 12 1 0 2.075151 -1.227185 -0.933353 13 1 0 -1.968406 -1.105084 0.555154 14 1 0 -1.973270 1.184248 0.540054 15 6 0 1.701970 1.210623 2.253208 16 6 0 0.307177 0.788429 1.940406 17 6 0 0.299350 -0.640857 1.976888 18 6 0 1.683689 -1.068966 2.307286 19 8 0 2.498241 0.069987 2.465574 20 1 0 -0.529543 1.410763 2.275422 21 1 0 -0.551712 -1.244236 2.303445 22 8 0 2.234440 -2.146952 2.466943 23 8 0 2.265645 2.287977 2.363857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489856 0.000000 3 C 2.516064 1.523892 0.000000 4 C 2.700367 2.518953 1.491978 0.000000 5 C 2.390897 2.889419 2.496962 1.412222 0.000000 6 C 1.409220 2.498287 2.887742 2.393074 1.381841 7 H 1.101858 2.215133 3.510884 3.790001 3.385311 8 H 2.124111 1.125052 2.171084 3.264576 3.457347 9 H 3.253943 2.170300 1.124712 2.125869 2.960969 10 H 3.795845 3.513708 2.213507 1.102878 2.174634 11 H 3.403687 3.978862 3.459149 2.183697 1.099759 12 H 2.181081 3.461487 3.977930 3.405660 2.168918 13 H 2.147042 1.120826 2.178099 3.283076 3.837070 14 H 3.286256 2.178019 1.119872 2.145756 3.400764 15 C 3.789112 4.344479 3.914868 2.831530 2.968354 16 C 2.910393 3.095366 2.704749 2.100001 2.717592 17 C 2.157093 2.726052 3.085823 2.882997 3.075514 18 C 2.871811 3.925120 4.336653 3.770764 3.479166 19 O 3.761966 4.716562 4.709221 3.738063 3.425696 20 H 3.638905 3.387269 2.704681 2.411915 3.443067 21 H 2.447915 2.699326 3.349658 3.592599 3.939502 22 O 3.426287 4.660029 5.329480 4.851066 4.353742 23 O 4.860713 5.334007 4.649865 3.386532 3.543969 6 7 8 9 10 6 C 0.000000 7 H 2.174975 0.000000 8 H 2.970007 2.606698 0.000000 9 H 3.447540 4.216874 2.261693 0.000000 10 H 3.388125 4.877694 4.218342 2.591963 0.000000 11 H 2.168959 4.313207 4.468680 3.763710 2.503898 12 H 1.099974 2.506897 3.775672 4.459968 4.315200 13 H 3.400582 2.498712 1.800867 2.904382 4.175035 14 H 3.838375 4.172096 2.899389 1.800881 2.501978 15 C 3.469155 4.474473 5.376782 4.858653 2.968522 16 C 3.073554 3.670383 4.189455 3.764895 2.516567 17 C 2.751348 2.557437 3.794670 4.181932 3.653398 18 C 3.004689 2.991080 4.881684 5.370335 4.469802 19 O 3.435735 4.145319 5.700415 5.687032 4.139087 20 H 3.954164 4.421572 4.459058 3.703290 2.520225 21 H 3.458713 2.555833 3.708155 4.426283 4.385770 22 O 3.591309 3.160089 5.486074 6.322746 5.617509 23 O 4.331215 5.615235 6.321992 5.457480 3.135402 11 12 13 14 15 11 H 0.000000 12 H 2.528943 0.000000 13 H 4.935637 4.310558 0.000000 14 H 4.309967 4.937169 2.289387 0.000000 15 C 3.219947 4.029434 4.660209 4.054994 0.000000 16 C 3.420042 3.930257 3.268424 2.705198 1.490483 17 C 3.930184 3.459299 2.716533 3.249662 2.339161 18 C 4.042593 3.268029 4.050812 4.644721 2.280304 19 O 3.650460 3.662562 4.998143 4.994358 1.407194 20 H 4.140346 4.903003 3.370332 2.268735 2.240581 21 H 4.889741 4.168640 2.254530 3.320830 3.332858 22 O 4.853431 3.526096 4.733322 5.702159 3.406247 23 O 3.457391 4.823302 5.719393 4.744773 1.220928 16 17 18 19 20 16 C 0.000000 17 C 1.429773 0.000000 18 C 2.340792 1.486216 0.000000 19 O 2.364893 2.362041 1.409172 0.000000 20 H 1.095279 2.232786 3.323924 3.316823 0.000000 21 H 2.236340 1.093166 2.242266 3.325009 2.655240 22 O 3.550781 2.500610 1.221012 2.232580 4.509282 23 O 2.502709 3.548821 3.407483 2.232471 2.930939 21 22 23 21 H 0.000000 22 O 2.933304 0.000000 23 O 4.518593 4.436237 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 -1.321908 1.349216 0.296432 2 6 0 -2.401336 0.767738 -0.549967 3 6 0 -2.390546 -0.755932 -0.573593 4 6 0 -1.293813 -1.350509 0.244730 5 6 0 -0.924590 -0.708523 1.447186 6 6 0 -0.935607 0.673069 1.470951 7 1 0 -1.165622 2.437241 0.219828 8 1 0 -3.387843 1.123816 -0.142836 9 1 0 -3.368122 -1.137639 -0.169090 10 1 0 -1.150038 -2.439941 0.150885 11 1 0 -0.519400 -1.293486 2.285702 12 1 0 -0.534337 1.235074 2.327150 13 1 0 -2.322733 1.166992 -1.594318 14 1 0 -2.313982 -1.122114 -1.629132 15 6 0 1.490206 -1.136190 -0.225234 16 6 0 0.281922 -0.712002 -0.987896 17 6 0 0.288023 0.717750 -0.992917 18 6 0 1.492939 1.144093 -0.234468 19 8 0 2.190178 0.003681 0.211719 20 1 0 -0.062996 -1.322487 -1.829309 21 1 0 -0.085259 1.332626 -1.816081 22 8 0 1.983261 2.221743 0.064070 23 8 0 1.976384 -2.214468 0.077443 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2548266 0.8397452 0.6421667 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.0922343261 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.522308074816E-01 A.U. after 14 cycles Convg = 0.5168D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002635900 0.004135563 0.017878896 2 6 0.000102129 0.000835617 -0.000359512 3 6 0.000281353 -0.000633067 -0.000797202 4 6 0.002665780 -0.003886443 0.016466886 5 6 -0.000058039 -0.001015150 0.000010029 6 6 -0.000007065 0.000920654 0.000375488 7 1 -0.000181048 -0.000020238 -0.000122295 8 1 -0.000193973 -0.000158939 -0.000368047 9 1 -0.000241658 0.000188778 -0.000421848 10 1 -0.000050373 -0.000169387 0.000134359 11 1 0.000363312 -0.000086376 0.000301469 12 1 0.000311188 0.000183391 0.000258693 13 1 -0.000863325 -0.000307875 0.000597709 14 1 -0.001370797 0.000321736 0.000940803 15 6 -0.000254579 0.000248355 -0.000196278 16 6 -0.001276278 0.003122457 -0.015148162 17 6 -0.001291737 -0.003231321 -0.017165465 18 6 -0.000397694 -0.000188658 -0.000592896 19 8 -0.000272691 -0.000008598 -0.000765022 20 1 0.000090200 0.000243767 -0.000475131 21 1 0.000066434 -0.000488586 -0.000457444 22 8 -0.000023085 0.000054980 -0.000022714 23 8 -0.000033956 -0.000060659 -0.000072317 ------------------------------------------------------------------- Cartesian Forces: Max 0.017878896 RMS 0.004163071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.018163324 RMS 0.002332454 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= -1.60D-04 DEPred=-1.47D-04 R= 1.09D+00 SS= 1.41D+00 RLast= 1.10D-01 DXNew= 2.1563D+00 3.2859D-01 Trust test= 1.09D+00 RLast= 1.10D-01 DXMaxT set to 1.28D+00 ITU= 1 1 1 0 1 1 0 1 1 0 0 Eigenvalues --- 0.00442 0.00709 0.00984 0.01180 0.01657 Eigenvalues --- 0.01751 0.01778 0.01971 0.02154 0.02195 Eigenvalues --- 0.02341 0.02384 0.03043 0.03907 0.04347 Eigenvalues --- 0.04443 0.04467 0.05454 0.05641 0.06953 Eigenvalues --- 0.07198 0.07624 0.10662 0.11698 0.13347 Eigenvalues --- 0.13945 0.14384 0.15784 0.15893 0.16140 Eigenvalues --- 0.17580 0.19449 0.20948 0.22935 0.24068 Eigenvalues --- 0.24948 0.25011 0.25421 0.28211 0.30885 Eigenvalues --- 0.31011 0.31020 0.31152 0.31821 0.33370 Eigenvalues --- 0.33540 0.33580 0.33666 0.33686 0.34680 Eigenvalues --- 0.35507 0.38502 0.42991 0.44760 0.45384 Eigenvalues --- 0.48204 0.51702 0.53034 0.75258 0.96976 Eigenvalues --- 1.069841000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-6.29149025D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.13294 -0.04283 -0.09011 Iteration 1 RMS(Cart)= 0.00695747 RMS(Int)= 0.00002364 Iteration 2 RMS(Cart)= 0.00002837 RMS(Int)= 0.00000871 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000871 Iteration 1 RMS(Cart)= 0.00000219 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81542 0.00117 0.00029 0.00110 0.00138 2.81680 R2 2.66304 0.00042 0.00035 -0.00156 -0.00121 2.66183 R3 2.08221 -0.00001 0.00020 0.00014 0.00034 2.08255 R4 4.07631 -0.01816 0.00000 0.00000 0.00000 4.07632 R5 2.87974 0.00019 0.00036 -0.00001 0.00036 2.88010 R6 2.12604 0.00044 0.00017 0.00090 0.00106 2.12710 R7 2.11805 0.00033 -0.00022 0.00145 0.00124 2.11929 R8 2.81943 0.00111 0.00035 0.00071 0.00106 2.82049 R9 2.12540 0.00052 0.00024 0.00127 0.00151 2.12691 R10 2.11625 0.00136 -0.00053 0.00186 0.00133 2.11758 R11 2.66871 0.00039 0.00048 -0.00194 -0.00146 2.66725 R12 2.08414 -0.00015 0.00029 -0.00021 0.00008 2.08422 R13 3.96843 -0.01757 0.00000 0.00000 0.00000 3.96843 R14 2.61130 -0.00034 0.00006 0.00099 0.00105 2.61235 R15 2.07824 0.00016 -0.00003 0.00058 0.00055 2.07879 R16 2.07865 0.00008 0.00000 0.00046 0.00046 2.07911 R17 4.26044 -0.00054 0.01483 0.00234 0.01718 4.27763 R18 4.28729 0.00001 0.01412 0.00667 0.02080 4.30809 R19 2.81661 -0.00043 0.00005 -0.00003 0.00002 2.81662 R20 2.65921 -0.00035 -0.00034 0.00042 0.00008 2.65929 R21 2.30722 -0.00008 -0.00018 0.00010 -0.00008 2.30714 R22 2.70188 -0.00134 0.00014 -0.00305 -0.00291 2.69897 R23 2.06978 0.00012 -0.00003 -0.00012 -0.00016 2.06962 R24 2.80854 -0.00061 0.00002 -0.00007 -0.00006 2.80848 R25 2.06578 0.00055 -0.00027 0.00012 -0.00014 2.06564 R26 2.66295 -0.00032 -0.00043 0.00032 -0.00012 2.66283 R27 2.30738 -0.00006 -0.00020 0.00022 0.00002 2.30740 A1 2.07697 -0.00018 0.00028 0.00122 0.00149 2.07847 A2 2.03606 0.00004 0.00003 -0.00193 -0.00190 2.03417 A3 2.08615 0.00028 -0.00025 0.00051 0.00026 2.08640 A4 1.97568 0.00024 -0.00035 0.00074 0.00039 1.97607 A5 1.88198 0.00057 -0.00034 -0.00028 -0.00062 1.88136 A6 1.91719 -0.00117 0.00201 0.00183 0.00385 1.92104 A7 1.90527 -0.00049 0.00032 0.00063 0.00096 1.90623 A8 1.91901 0.00058 -0.00004 -0.00060 -0.00067 1.91835 A9 1.86078 0.00027 -0.00170 -0.00253 -0.00423 1.85655 A10 1.97704 -0.00018 -0.00005 0.00000 -0.00006 1.97698 A11 1.90456 -0.00038 0.00019 0.00110 0.00130 1.90586 A12 1.91988 0.00017 0.00037 -0.00188 -0.00153 1.91835 A13 1.88222 0.00059 -0.00049 -0.00015 -0.00064 1.88158 A14 1.91390 -0.00048 0.00128 0.00264 0.00393 1.91783 A15 1.86235 0.00032 -0.00142 -0.00179 -0.00321 1.85914 A16 2.06921 0.00013 -0.00013 0.00197 0.00185 2.07106 A17 2.02953 -0.00004 -0.00007 -0.00125 -0.00132 2.02822 A18 2.07993 0.00017 -0.00013 0.00108 0.00095 2.08088 A19 2.05677 0.00021 -0.00013 0.00030 0.00017 2.05694 A20 2.09871 0.00006 0.00022 0.00127 0.00148 2.10019 A21 2.11956 -0.00028 -0.00006 -0.00228 -0.00234 2.11722 A22 2.05733 0.00031 -0.00022 0.00107 0.00084 2.05817 A23 2.09856 0.00006 0.00011 0.00145 0.00156 2.10012 A24 2.11918 -0.00037 0.00006 -0.00267 -0.00261 2.11658 A25 1.75933 -0.00406 -0.00291 -0.00630 -0.00919 1.75014 A26 1.75166 -0.00319 -0.00411 -0.00514 -0.00924 1.74242 A27 1.90879 -0.00013 0.00036 -0.00103 -0.00069 1.90810 A28 2.34761 0.00005 -0.00013 0.00018 0.00003 2.34764 A29 2.02677 0.00009 -0.00020 0.00089 0.00067 2.02744 A30 1.85765 0.00014 -0.00023 0.00088 0.00064 1.85828 A31 2.08260 -0.00004 -0.00117 0.00176 0.00057 2.08317 A32 2.16038 0.00031 0.00061 0.00383 0.00442 2.16480 A33 1.86349 0.00020 -0.00022 0.00067 0.00045 1.86393 A34 2.16960 0.00013 0.00051 0.00236 0.00286 2.17246 A35 2.09412 -0.00017 -0.00078 0.00074 -0.00005 2.09407 A36 1.90770 -0.00010 0.00039 -0.00084 -0.00047 1.90723 A37 2.35114 0.00005 -0.00025 0.00002 -0.00024 2.35090 A38 2.02434 0.00005 -0.00012 0.00082 0.00070 2.02504 A39 1.88715 -0.00011 -0.00028 0.00031 0.00003 1.88718 A40 1.76750 -0.00130 -0.00057 0.00416 0.00356 1.77106 A41 1.79619 -0.00059 -0.00194 0.00575 0.00382 1.80001 D1 -0.60820 0.00043 0.00000 0.00395 0.00395 -0.60426 D2 1.50128 0.00035 -0.00005 0.00501 0.00496 1.50624 D3 -2.76060 0.00038 -0.00119 0.00282 0.00163 -2.75897 D4 2.96374 0.00003 -0.00007 0.00432 0.00425 2.96799 D5 -1.20997 -0.00004 -0.00012 0.00539 0.00527 -1.20470 D6 0.81134 -0.00002 -0.00126 0.00320 0.00194 0.81327 D7 0.63827 -0.00052 0.00064 -0.00587 -0.00524 0.63303 D8 -2.63788 -0.00054 0.00015 -0.00731 -0.00715 -2.64503 D9 -2.94615 -0.00018 0.00079 -0.00686 -0.00607 -2.95222 D10 0.06089 -0.00020 0.00031 -0.00829 -0.00799 0.05290 D11 -0.00968 0.00019 -0.00083 0.00136 0.00053 -0.00915 D12 2.08725 0.00056 -0.00134 0.00193 0.00059 2.08784 D13 -2.15841 0.00082 -0.00274 -0.00067 -0.00340 -2.16182 D14 -2.10593 -0.00034 -0.00039 0.00080 0.00040 -2.10553 D15 -0.00899 0.00002 -0.00091 0.00137 0.00046 -0.00854 D16 2.02853 0.00028 -0.00230 -0.00123 -0.00353 2.02499 D17 2.14171 -0.00072 0.00150 0.00383 0.00533 2.14704 D18 -2.04454 -0.00035 0.00098 0.00440 0.00539 -2.03915 D19 -0.00702 -0.00009 -0.00041 0.00180 0.00139 -0.00562 D20 0.61347 -0.00098 -0.00120 0.00208 0.00090 0.61437 D21 -1.57183 -0.00088 -0.00212 0.00027 -0.00183 -1.57366 D22 2.64813 -0.00075 -0.00150 0.00129 -0.00020 2.64793 D23 0.62405 -0.00058 0.00105 -0.00466 -0.00361 0.62044 D24 -2.99599 0.00003 0.00033 -0.00053 -0.00019 -2.99618 D25 -1.48556 -0.00040 0.00118 -0.00594 -0.00476 -1.49032 D26 1.17759 0.00021 0.00046 -0.00180 -0.00135 1.17624 D27 2.77607 -0.00084 0.00245 -0.00513 -0.00268 2.77339 D28 -0.84396 -0.00024 0.00173 -0.00099 0.00073 -0.84323 D29 1.60886 0.00100 0.00004 0.00741 0.00744 1.61630 D30 -0.57647 0.00144 -0.00103 0.00687 0.00582 -0.57065 D31 -2.61058 0.00082 -0.00035 0.00668 0.00633 -2.60425 D32 -0.65027 0.00036 -0.00046 0.00295 0.00249 -0.64778 D33 2.62618 0.00054 -0.00070 0.00895 0.00825 2.63444 D34 2.98374 -0.00021 0.00026 -0.00068 -0.00042 2.98333 D35 -0.02299 -0.00003 0.00003 0.00532 0.00535 -0.01764 D36 0.00630 0.00004 -0.00028 0.00203 0.00175 0.00805 D37 -2.99907 0.00003 0.00020 0.00314 0.00335 -2.99572 D38 3.01133 -0.00011 -0.00002 -0.00375 -0.00376 3.00757 D39 0.00596 -0.00013 0.00047 -0.00264 -0.00217 0.00380 D40 0.28081 0.00025 0.00046 0.00073 0.00117 0.28198 D41 -0.30579 0.00146 0.00049 -0.01161 -0.01113 -0.31692 D42 0.00237 0.00010 -0.00051 0.00604 0.00553 0.00790 D43 2.55335 0.00081 -0.00138 0.01656 0.01518 2.56853 D44 -3.13205 -0.00033 0.00155 -0.00011 0.00144 -3.13061 D45 -0.58106 0.00038 0.00068 0.01041 0.01109 -0.56997 D46 -0.00186 -0.00015 0.00101 -0.00879 -0.00777 -0.00964 D47 3.13403 0.00019 -0.00062 -0.00391 -0.00453 3.12950 D48 -0.00189 0.00000 -0.00016 -0.00100 -0.00117 -0.00306 D49 2.56166 0.00021 -0.00129 0.00539 0.00410 2.56576 D50 -2.51967 -0.00060 0.00152 -0.01116 -0.00966 -2.52933 D51 0.04388 -0.00039 0.00039 -0.00477 -0.00439 0.03949 D52 2.50702 -0.00152 -0.00066 0.00271 0.00204 2.50906 D53 -1.33246 -0.00077 -0.00214 0.01393 0.01182 -1.32065 D54 0.00083 -0.00009 0.00079 -0.00433 -0.00354 -0.00271 D55 3.13722 0.00015 -0.00037 -0.00554 -0.00590 3.13132 D56 -2.59267 -0.00041 0.00137 -0.01103 -0.00967 -2.60234 D57 0.54372 -0.00016 0.00021 -0.01224 -0.01204 0.53168 D58 1.31460 0.00122 -0.00035 0.00107 0.00069 1.31529 D59 -2.47548 0.00158 -0.00137 0.00832 0.00693 -2.46855 D60 0.00066 0.00015 -0.00112 0.00815 0.00703 0.00769 D61 -3.13682 -0.00004 -0.00021 0.00911 0.00890 -3.12792 Item Value Threshold Converged? Maximum Force 0.001945 0.000450 NO RMS Force 0.000436 0.000300 NO Maximum Displacement 0.032864 0.001800 NO RMS Displacement 0.006952 0.001200 NO Predicted change in Energy=-5.464590D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.076337 -1.312914 -0.059407 2 6 0 -1.281779 -0.727349 -0.245103 3 6 0 -1.283357 0.796721 -0.251081 4 6 0 0.073048 1.388603 -0.057406 5 6 0 1.186241 0.729360 -0.621661 6 6 0 1.188703 -0.653025 -0.617330 7 1 0 0.123864 -2.398717 0.122955 8 1 0 -1.686760 -1.102144 -1.226188 9 1 0 -1.680718 1.162537 -1.238533 10 1 0 0.111408 2.481107 0.088884 11 1 0 2.074696 1.301611 -0.927090 12 1 0 2.080820 -1.223481 -0.915962 13 1 0 -1.976408 -1.106925 0.549335 14 1 0 -1.982659 1.180755 0.535804 15 6 0 1.707631 1.210292 2.249732 16 6 0 0.311205 0.790188 1.941388 17 6 0 0.300641 -0.637567 1.976925 18 6 0 1.685359 -1.069341 2.300771 19 8 0 2.503907 0.067691 2.451537 20 1 0 -0.523528 1.417742 2.271315 21 1 0 -0.550120 -1.242098 2.301882 22 8 0 2.232787 -2.148785 2.462080 23 8 0 2.272903 2.286773 2.360269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490587 0.000000 3 C 2.517154 1.524082 0.000000 4 C 2.701520 2.519532 1.492538 0.000000 5 C 2.391422 2.890488 2.498155 1.411447 0.000000 6 C 1.408578 2.499472 2.889114 2.392999 1.382394 7 H 1.102036 2.214672 3.511552 3.791953 3.386438 8 H 2.124691 1.125614 2.172384 3.266006 3.460346 9 H 3.256599 2.172032 1.125513 2.126467 2.964393 10 H 3.797080 3.513788 2.213166 1.102922 2.174571 11 H 3.403241 3.980918 3.462430 2.184150 1.100050 12 H 2.181659 3.464574 3.980071 3.404593 2.168058 13 H 2.150990 1.121481 2.178268 3.285737 3.839990 14 H 3.288179 2.177593 1.120577 2.149658 3.403734 15 C 3.789434 4.349164 3.920602 2.833116 2.957708 16 C 2.912281 3.101816 2.711013 2.100000 2.708986 17 C 2.157093 2.729381 3.087109 2.880220 3.066826 18 C 2.866831 3.924582 4.336751 3.768559 3.467716 19 O 3.755530 4.715440 4.709458 3.734794 3.408606 20 H 3.639860 3.392451 2.706564 2.404099 3.430231 21 H 2.444002 2.699523 3.348438 3.588198 3.930482 22 O 3.421528 4.658486 5.329213 4.850299 4.346082 23 O 4.861839 5.339350 4.656865 3.389871 3.535290 6 7 8 9 10 6 C 0.000000 7 H 2.174706 0.000000 8 H 2.973332 2.603776 0.000000 9 H 3.451918 4.218139 2.264722 0.000000 10 H 3.388523 4.879959 4.219302 2.590826 0.000000 11 H 2.168302 4.312860 4.473930 3.770871 2.505577 12 H 1.100215 2.508027 3.782277 4.466128 4.314195 13 H 3.403683 2.502333 1.798999 2.904197 4.176717 14 H 3.840573 4.173788 2.898930 1.799937 2.505148 15 C 3.458508 4.478442 5.380638 4.863249 2.971896 16 C 3.065926 3.675719 4.195989 3.770716 2.516128 17 C 2.742088 2.563221 3.798095 4.183937 3.650566 18 C 2.989197 2.991386 4.879724 5.370142 4.469390 19 O 3.415719 4.143678 5.697005 5.685630 4.138932 20 H 3.945134 4.427181 4.464914 3.704491 2.509361 21 H 3.448523 2.557293 3.709287 4.426630 4.381464 22 O 3.579130 3.159356 5.482848 6.322571 5.618559 23 O 4.322499 5.619409 6.326639 5.463186 3.141499 11 12 13 14 15 11 H 0.000000 12 H 2.525124 0.000000 13 H 4.938858 4.315296 0.000000 14 H 4.314718 4.939619 2.287729 0.000000 15 C 3.199261 4.010504 4.672579 4.068988 0.000000 16 C 3.405822 3.918016 3.281771 2.718459 1.490493 17 C 3.916756 3.446901 2.728234 3.255239 2.338510 18 C 4.023938 3.244614 4.059246 4.651064 2.280313 19 O 3.622416 3.631277 5.007127 5.003820 1.407238 20 H 4.122383 4.890544 3.383788 2.279742 2.240887 21 H 4.877127 4.156526 2.263623 3.322862 3.333822 22 O 4.839080 3.505773 4.739345 5.706694 3.406505 23 O 3.437522 4.805463 5.731781 4.760436 1.220886 16 17 18 19 20 16 C 0.000000 17 C 1.428236 0.000000 18 C 2.339936 1.486186 0.000000 19 O 2.364360 2.361573 1.409110 0.000000 20 H 1.095197 2.233880 3.326505 3.319711 0.000000 21 H 2.236519 1.093091 2.242144 3.326413 2.660148 22 O 3.549810 2.500468 1.221023 2.233020 4.511516 23 O 2.502696 3.548033 3.407675 2.232940 2.929702 21 22 23 21 H 0.000000 22 O 2.931265 0.000000 23 O 4.519491 4.436908 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 -1.321918 1.348192 0.299265 2 6 0 -2.407031 0.766299 -0.540841 3 6 0 -2.395362 -0.757521 -0.566618 4 6 0 -1.292677 -1.352610 0.244321 5 6 0 -0.911792 -0.711676 1.442784 6 6 0 -0.922418 0.670453 1.467665 7 1 0 -1.171500 2.437354 0.224540 8 1 0 -3.391212 1.122342 -0.126561 9 1 0 -3.370391 -1.142086 -0.156486 10 1 0 -1.149931 -2.441946 0.147325 11 1 0 -0.493091 -1.295188 2.276039 12 1 0 -0.509077 1.229496 2.320363 13 1 0 -2.340793 1.166528 -1.586378 14 1 0 -2.329246 -1.120853 -1.624593 15 6 0 1.492334 -1.134220 -0.227448 16 6 0 0.282195 -0.713088 -0.988882 17 6 0 0.283913 0.715136 -0.994411 18 6 0 1.487225 1.146071 -0.236068 19 8 0 2.185325 0.008015 0.214572 20 1 0 -0.067807 -1.328866 -1.824210 21 1 0 -0.094687 1.331128 -1.814206 22 8 0 1.976324 2.225672 0.057430 23 8 0 1.982217 -2.211202 0.073694 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2562301 0.8410743 0.6424300 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.2130922507 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.523043900843E-01 A.U. after 13 cycles Convg = 0.7756D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002034501 0.004327240 0.016885598 2 6 0.000123850 0.000721549 -0.000513647 3 6 0.000301804 -0.000640096 -0.000793717 4 6 0.002270491 -0.003667667 0.015507608 5 6 0.000024739 -0.000893472 -0.000027373 6 6 -0.000112104 0.000720488 -0.000026058 7 1 -0.000093229 0.000154985 0.000132209 8 1 0.000086298 0.000082828 -0.000240760 9 1 0.000071430 -0.000101476 -0.000101757 10 1 -0.000002555 -0.000169076 0.000068443 11 1 0.000093442 -0.000025110 0.000248418 12 1 0.000094405 0.000086273 0.000286347 13 1 -0.000166402 -0.000239399 0.000591688 14 1 -0.000672542 0.000320030 0.000851480 15 6 -0.000173509 0.000125244 -0.000848282 16 6 -0.001854660 0.003658505 -0.014486205 17 6 -0.001549455 -0.003973062 -0.016289441 18 6 -0.000405530 -0.000238220 -0.000386677 19 8 -0.000104759 0.000069288 -0.000312075 20 1 0.000018257 0.000026899 -0.000111089 21 1 -0.000038259 -0.000389473 -0.000364775 22 8 0.000063775 0.000129059 -0.000141301 23 8 -0.000009987 -0.000085338 0.000071367 ------------------------------------------------------------------- Cartesian Forces: Max 0.016885598 RMS 0.003964000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.017133837 RMS 0.002168310 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= -7.36D-05 DEPred=-5.46D-05 R= 1.35D+00 SS= 1.41D+00 RLast= 5.54D-02 DXNew= 2.1563D+00 1.6634D-01 Trust test= 1.35D+00 RLast= 5.54D-02 DXMaxT set to 1.28D+00 ITU= 1 1 1 1 0 1 1 0 1 1 0 0 Eigenvalues --- 0.00452 0.00718 0.00955 0.01081 0.01673 Eigenvalues --- 0.01744 0.01905 0.01934 0.01986 0.02167 Eigenvalues --- 0.02347 0.02385 0.03225 0.03788 0.04012 Eigenvalues --- 0.04437 0.04534 0.05442 0.05640 0.06882 Eigenvalues --- 0.07212 0.07718 0.09897 0.11762 0.13110 Eigenvalues --- 0.13950 0.14388 0.15775 0.15809 0.16141 Eigenvalues --- 0.18442 0.19481 0.20966 0.22953 0.24302 Eigenvalues --- 0.24901 0.25013 0.25307 0.28255 0.30701 Eigenvalues --- 0.31013 0.31043 0.31182 0.31997 0.33364 Eigenvalues --- 0.33563 0.33579 0.33608 0.33686 0.34651 Eigenvalues --- 0.35679 0.38426 0.42987 0.44588 0.45995 Eigenvalues --- 0.49151 0.50164 0.52173 0.70351 0.96983 Eigenvalues --- 1.059841000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-4.62802240D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.60610 -0.49661 -0.11983 0.01034 Iteration 1 RMS(Cart)= 0.01057009 RMS(Int)= 0.00005285 Iteration 2 RMS(Cart)= 0.00006033 RMS(Int)= 0.00001694 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001694 Iteration 1 RMS(Cart)= 0.00000350 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000085 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81680 0.00041 0.00119 -0.00090 0.00029 2.81709 R2 2.66183 0.00020 -0.00063 -0.00151 -0.00215 2.65968 R3 2.08255 -0.00013 0.00028 -0.00034 -0.00007 2.08248 R4 4.07632 -0.01713 0.00000 0.00000 0.00000 4.07631 R5 2.88010 -0.00025 0.00037 -0.00077 -0.00041 2.87968 R6 2.12710 0.00015 0.00074 0.00044 0.00118 2.12828 R7 2.11929 0.00012 0.00069 0.00061 0.00131 2.12060 R8 2.82049 0.00061 0.00105 0.00015 0.00120 2.82169 R9 2.12691 0.00003 0.00107 0.00004 0.00110 2.12801 R10 2.11758 0.00101 0.00060 0.00104 0.00165 2.11923 R11 2.66725 0.00021 -0.00074 -0.00126 -0.00199 2.66526 R12 2.08422 -0.00016 0.00016 -0.00021 -0.00005 2.08417 R13 3.96843 -0.01629 0.00000 0.00000 0.00000 3.96843 R14 2.61235 -0.00030 0.00047 0.00097 0.00144 2.61379 R15 2.07879 -0.00001 0.00036 0.00026 0.00062 2.07941 R16 2.07911 -0.00005 0.00031 0.00021 0.00053 2.07963 R17 4.27763 -0.00081 0.01623 0.00203 0.01828 4.29591 R18 4.30809 -0.00038 0.01807 -0.00196 0.01611 4.32420 R19 2.81662 -0.00034 0.00003 -0.00021 -0.00018 2.81645 R20 2.65929 -0.00030 -0.00007 0.00001 -0.00007 2.65922 R21 2.30714 -0.00007 -0.00013 -0.00015 -0.00027 2.30687 R22 2.69897 -0.00062 -0.00174 -0.00224 -0.00396 2.69501 R23 2.06962 -0.00008 -0.00023 -0.00037 -0.00060 2.06902 R24 2.80848 -0.00040 -0.00003 0.00002 0.00000 2.80848 R25 2.06564 0.00025 -0.00037 0.00003 -0.00034 2.06531 R26 2.66283 -0.00021 -0.00024 0.00012 -0.00013 2.66270 R27 2.30740 -0.00010 -0.00007 -0.00011 -0.00018 2.30722 A1 2.07847 -0.00029 0.00108 0.00076 0.00185 2.08031 A2 2.03417 0.00014 -0.00128 -0.00037 -0.00166 2.03250 A3 2.08640 0.00023 -0.00012 0.00211 0.00198 2.08839 A4 1.97607 0.00026 -0.00011 0.00048 0.00036 1.97643 A5 1.88136 0.00049 -0.00077 -0.00036 -0.00114 1.88021 A6 1.92104 -0.00109 0.00402 -0.00165 0.00239 1.92343 A7 1.90623 -0.00050 0.00055 0.00002 0.00059 1.90681 A8 1.91835 0.00054 -0.00022 0.00076 0.00050 1.91884 A9 1.85655 0.00031 -0.00374 0.00076 -0.00296 1.85359 A10 1.97698 0.00003 -0.00024 0.00023 -0.00002 1.97696 A11 1.90586 -0.00043 0.00072 -0.00036 0.00037 1.90623 A12 1.91835 0.00007 -0.00061 -0.00061 -0.00126 1.91709 A13 1.88158 0.00042 -0.00084 -0.00069 -0.00152 1.88005 A14 1.91783 -0.00044 0.00370 0.00213 0.00585 1.92368 A15 1.85914 0.00038 -0.00293 -0.00078 -0.00370 1.85544 A16 2.07106 -0.00014 0.00111 -0.00020 0.00091 2.07197 A17 2.02822 0.00011 -0.00095 -0.00044 -0.00140 2.02682 A18 2.08088 0.00019 0.00039 0.00062 0.00100 2.08189 A19 2.05694 0.00014 -0.00009 0.00047 0.00038 2.05732 A20 2.10019 -0.00008 0.00114 0.00030 0.00142 2.10161 A21 2.11722 -0.00008 -0.00150 -0.00120 -0.00271 2.11451 A22 2.05817 0.00028 0.00031 0.00000 0.00029 2.05847 A23 2.10012 -0.00010 0.00113 0.00055 0.00167 2.10179 A24 2.11658 -0.00018 -0.00162 -0.00145 -0.00308 2.11350 A25 1.75014 -0.00335 -0.00694 -0.00211 -0.00906 1.74108 A26 1.74242 -0.00275 -0.00762 -0.00161 -0.00921 1.73321 A27 1.90810 0.00004 -0.00031 -0.00016 -0.00049 1.90762 A28 2.34764 0.00004 -0.00003 0.00030 0.00025 2.34789 A29 2.02744 -0.00007 0.00037 -0.00016 0.00019 2.02764 A30 1.85828 0.00001 0.00032 0.00037 0.00067 1.85895 A31 2.08317 -0.00001 -0.00002 0.00240 0.00230 2.08547 A32 2.16480 0.00032 0.00303 0.00221 0.00520 2.17000 A33 1.86393 0.00008 0.00019 0.00037 0.00055 1.86449 A34 2.17246 0.00014 0.00201 0.00235 0.00432 2.17678 A35 2.09407 -0.00010 -0.00023 0.00273 0.00245 2.09652 A36 1.90723 -0.00001 -0.00015 -0.00031 -0.00049 1.90674 A37 2.35090 0.00011 -0.00025 0.00060 0.00032 2.35122 A38 2.02504 -0.00010 0.00042 -0.00022 0.00018 2.02522 A39 1.88718 -0.00011 -0.00007 -0.00027 -0.00036 1.88682 A40 1.77106 -0.00168 0.00142 0.00143 0.00285 1.77391 A41 1.80001 -0.00116 0.00090 0.00240 0.00326 1.80328 D1 -0.60426 0.00018 0.00191 0.00299 0.00490 -0.59936 D2 1.50624 0.00006 0.00200 0.00307 0.00508 1.51132 D3 -2.75897 0.00012 -0.00073 0.00290 0.00218 -2.75679 D4 2.96799 -0.00007 0.00274 -0.00359 -0.00085 2.96714 D5 -1.20470 -0.00019 0.00283 -0.00351 -0.00067 -1.20537 D6 0.81327 -0.00013 0.00010 -0.00368 -0.00357 0.80970 D7 0.63303 -0.00031 -0.00247 -0.00149 -0.00395 0.62908 D8 -2.64503 -0.00035 -0.00402 -0.00899 -0.01302 -2.65805 D9 -2.95222 -0.00007 -0.00359 0.00465 0.00108 -2.95114 D10 0.05290 -0.00012 -0.00515 -0.00284 -0.00799 0.04492 D11 -0.00915 0.00021 0.00004 -0.00234 -0.00231 -0.01146 D12 2.08784 0.00046 -0.00067 -0.00332 -0.00400 2.08384 D13 -2.16182 0.00071 -0.00415 -0.00482 -0.00897 -2.17078 D14 -2.10553 -0.00024 0.00070 -0.00221 -0.00150 -2.10703 D15 -0.00854 0.00001 -0.00001 -0.00319 -0.00319 -0.01173 D16 2.02499 0.00026 -0.00348 -0.00468 -0.00816 2.01683 D17 2.14704 -0.00063 0.00502 -0.00357 0.00145 2.14849 D18 -2.03915 -0.00038 0.00431 -0.00455 -0.00024 -2.03939 D19 -0.00562 -0.00012 0.00084 -0.00605 -0.00521 -0.01083 D20 0.61437 -0.00098 0.00067 -0.00691 -0.00618 0.60819 D21 -1.57366 -0.00092 -0.00183 -0.00690 -0.00868 -1.58234 D22 2.64793 -0.00079 -0.00023 -0.00776 -0.00796 2.63997 D23 0.62044 -0.00042 -0.00133 0.00009 -0.00122 0.61922 D24 -2.99618 -0.00001 -0.00007 0.00023 0.00016 -2.99602 D25 -1.49032 -0.00019 -0.00150 0.00088 -0.00062 -1.49094 D26 1.17624 0.00021 -0.00025 0.00101 0.00076 1.17701 D27 2.77339 -0.00064 0.00047 0.00106 0.00154 2.77493 D28 -0.84323 -0.00024 0.00173 0.00119 0.00292 -0.84031 D29 1.61630 0.00092 0.00463 -0.00401 0.00059 1.61688 D30 -0.57065 0.00114 0.00279 -0.00536 -0.00260 -0.57325 D31 -2.60425 0.00066 0.00348 -0.00521 -0.00174 -2.60599 D32 -0.64778 0.00026 0.00077 0.00162 0.00239 -0.64539 D33 2.63444 0.00038 0.00456 0.00508 0.00964 2.64408 D34 2.98333 -0.00013 -0.00016 0.00179 0.00162 2.98495 D35 -0.01764 -0.00001 0.00362 0.00524 0.00887 -0.00877 D36 0.00805 0.00006 0.00104 -0.00068 0.00036 0.00840 D37 -2.99572 0.00010 0.00238 0.00672 0.00909 -2.98663 D38 3.00757 -0.00007 -0.00257 -0.00404 -0.00660 3.00097 D39 0.00380 -0.00003 -0.00122 0.00336 0.00214 0.00593 D40 0.28198 0.00012 0.00016 0.01551 0.01567 0.29765 D41 -0.31692 0.00128 -0.00671 0.00898 0.00229 -0.31463 D42 0.00790 -0.00005 0.00424 -0.00313 0.00111 0.00901 D43 2.56853 0.00052 0.01012 0.00475 0.01487 2.58340 D44 -3.13061 -0.00018 -0.00053 0.00938 0.00886 -3.12175 D45 -0.56997 0.00039 0.00534 0.01727 0.02261 -0.54736 D46 -0.00964 0.00000 -0.00612 -0.00053 -0.00665 -0.01628 D47 3.12950 0.00011 -0.00233 -0.01047 -0.01280 3.11670 D48 -0.00306 0.00008 -0.00076 0.00531 0.00456 0.00150 D49 2.56576 0.00024 0.00235 0.01529 0.01767 2.58343 D50 -2.52933 -0.00038 -0.00561 -0.00308 -0.00871 -2.53804 D51 0.03949 -0.00022 -0.00250 0.00690 0.00440 0.04389 D52 2.50906 -0.00162 0.00028 -0.01835 -0.01807 2.49099 D53 -1.32065 -0.00108 0.00602 -0.00962 -0.00354 -1.32419 D54 -0.00271 -0.00008 -0.00296 -0.00586 -0.00882 -0.01153 D55 3.13132 0.00018 -0.00192 0.00671 0.00479 3.13611 D56 -2.60234 -0.00032 -0.00677 -0.01520 -0.02199 -2.62433 D57 0.53168 -0.00006 -0.00573 -0.00263 -0.00837 0.52331 D58 1.31529 0.00121 0.00097 -0.01601 -0.01508 1.30020 D59 -2.46855 0.00146 0.00472 -0.00552 -0.00080 -2.46935 D60 0.00769 0.00005 0.00564 0.00390 0.00954 0.01723 D61 -3.12792 -0.00016 0.00482 -0.00605 -0.00123 -3.12915 Item Value Threshold Converged? Maximum Force 0.001549 0.000450 NO RMS Force 0.000326 0.000300 NO Maximum Displacement 0.044894 0.001800 NO RMS Displacement 0.010561 0.001200 NO Predicted change in Energy=-4.790403D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.070776 -1.314063 -0.056754 2 6 0 -1.285375 -0.724432 -0.245137 3 6 0 -1.282892 0.799414 -0.251931 4 6 0 0.074871 1.388029 -0.052979 5 6 0 1.188688 0.726117 -0.610195 6 6 0 1.187430 -0.657034 -0.606565 7 1 0 0.112824 -2.399834 0.126928 8 1 0 -1.688985 -1.099513 -1.227391 9 1 0 -1.673755 1.166324 -1.242233 10 1 0 0.114006 2.480531 0.092914 11 1 0 2.084312 1.293777 -0.904217 12 1 0 2.084383 -1.226953 -0.892490 13 1 0 -1.985675 -1.102498 0.546013 14 1 0 -1.990452 1.184683 0.528181 15 6 0 1.704552 1.213026 2.238222 16 6 0 0.306965 0.786026 1.945452 17 6 0 0.303342 -0.639713 1.978980 18 6 0 1.692051 -1.066220 2.292547 19 8 0 2.508804 0.073964 2.427780 20 1 0 -0.528192 1.413528 2.273345 21 1 0 -0.543711 -1.252746 2.297024 22 8 0 2.246225 -2.143487 2.444383 23 8 0 2.264029 2.292109 2.351238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490738 0.000000 3 C 2.517398 1.523863 0.000000 4 C 2.702098 2.519859 1.493174 0.000000 5 C 2.391309 2.891082 2.498486 1.410393 0.000000 6 C 1.407442 2.499987 2.889549 2.393016 1.383156 7 H 1.102001 2.213676 3.510946 3.792323 3.387093 8 H 2.124425 1.126237 2.173098 3.267766 3.463359 9 H 3.255927 2.172555 1.126097 2.126304 2.964259 10 H 3.797790 3.513451 2.212780 1.102894 2.174229 11 H 3.401963 3.982757 3.465247 2.184341 1.100377 12 H 2.181893 3.467977 3.981836 3.403094 2.167127 13 H 2.153387 1.122172 2.178965 3.287456 3.841514 14 H 3.291587 2.177126 1.121450 2.155147 3.407803 15 C 3.784483 4.342865 3.911107 2.817106 2.935417 16 C 2.911184 3.100921 2.712253 2.100000 2.704138 17 C 2.157093 2.734574 3.092602 2.879722 3.058294 18 C 2.865166 3.927050 4.336501 3.760333 3.448443 19 O 3.747467 4.709322 4.699370 3.715503 3.375989 20 H 3.637015 3.389241 2.706239 2.403356 3.425642 21 H 2.433439 2.700327 3.354836 3.588712 3.920336 22 O 3.417046 4.660411 5.327798 4.839752 4.322436 23 O 4.859348 5.332819 4.645996 3.374912 3.518349 6 7 8 9 10 6 C 0.000000 7 H 2.174888 0.000000 8 H 2.975730 2.602216 0.000000 9 H 3.451823 4.217101 2.265936 0.000000 10 H 3.389074 4.880483 4.220272 2.589565 0.000000 11 H 2.167639 4.311935 4.479961 3.775390 2.506943 12 H 1.100494 2.510360 3.790343 4.469194 4.312638 13 H 3.405211 2.502480 1.798053 2.905627 4.177566 14 H 3.844282 4.175349 2.896630 1.798610 2.509467 15 C 3.443450 4.477043 5.373490 4.850639 2.956138 16 C 3.061116 3.673476 4.195951 3.772163 2.518031 17 C 2.732572 2.562112 3.802841 4.188901 3.650893 18 C 2.971014 2.993725 4.880827 5.367268 4.461845 19 O 3.389341 4.141777 5.688475 5.670629 4.120464 20 H 3.940110 4.422639 4.462955 3.705767 2.511015 21 H 3.432571 2.540898 3.708994 4.433423 4.384981 22 O 3.555118 3.160334 5.482488 6.317611 5.608681 23 O 4.313364 5.620460 6.319494 5.448538 3.123801 11 12 13 14 15 11 H 0.000000 12 H 2.520757 0.000000 13 H 4.940657 4.318582 0.000000 14 H 4.320576 4.943539 2.287256 0.000000 15 C 3.166333 3.987370 4.673649 4.071621 0.000000 16 C 3.396674 3.907073 3.283466 2.728683 1.490400 17 C 3.901675 3.429621 2.739920 3.270280 2.337357 18 C 3.992839 3.213133 4.071531 4.662658 2.279927 19 O 3.573562 3.591199 5.012529 5.008541 1.407201 20 H 4.115389 4.880595 3.382058 2.288268 2.242004 21 H 4.862020 4.132861 2.273296 3.341097 3.337390 22 O 4.801471 3.464238 4.753571 5.718214 3.406184 23 O 3.409832 4.789347 5.730810 4.759259 1.220741 16 17 18 19 20 16 C 0.000000 17 C 1.426139 0.000000 18 C 2.338751 1.486185 0.000000 19 O 2.363846 2.361105 1.409040 0.000000 20 H 1.094879 2.234704 3.328513 3.322895 0.000000 21 H 2.236928 1.092913 2.243533 3.330931 2.666425 22 O 3.548480 2.500545 1.220928 2.233005 4.514311 23 O 2.502608 3.546612 3.407195 2.232922 2.928220 21 22 23 21 H 0.000000 22 O 2.932383 0.000000 23 O 4.522427 4.436610 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 -1.322208 1.350117 0.293278 2 6 0 -2.412273 0.758860 -0.534050 3 6 0 -2.396403 -0.764842 -0.549543 4 6 0 -1.283171 -1.351418 0.254330 5 6 0 -0.890212 -0.701736 1.442903 6 6 0 -0.905691 0.681234 1.459469 7 1 0 -1.176704 2.439125 0.207866 8 1 0 -3.394139 1.115749 -0.113361 9 1 0 -3.365660 -1.149979 -0.124921 10 1 0 -1.139303 -2.441001 0.162207 11 1 0 -0.452400 -1.276102 2.273115 12 1 0 -0.475336 1.244392 2.301333 13 1 0 -2.359523 1.152850 -1.583459 14 1 0 -2.347118 -1.134248 -1.607258 15 6 0 1.483856 -1.135110 -0.228223 16 6 0 0.278383 -0.711851 -0.995672 17 6 0 0.281697 0.714273 -1.001420 18 6 0 1.484890 1.144771 -0.242643 19 8 0 2.175211 0.006252 0.218470 20 1 0 -0.077803 -1.331868 -1.824810 21 1 0 -0.105239 1.334394 -1.813940 22 8 0 1.972555 2.223973 0.054291 23 8 0 1.974737 -2.212612 0.068821 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2575285 0.8451479 0.6445133 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.5635174168 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.523453144764E-01 A.U. after 14 cycles Convg = 0.2436D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001792614 0.004011229 0.015634649 2 6 -0.000064215 0.000389659 -0.000610557 3 6 0.000064606 -0.000370527 -0.000957489 4 6 0.001028981 -0.003556636 0.014171689 5 6 0.000206822 -0.000611055 -0.000061483 6 6 0.000150257 0.000488483 0.000022220 7 1 0.000051799 0.000087682 0.000031781 8 1 0.000269135 0.000284093 -0.000041786 9 1 0.000252997 -0.000282029 0.000049074 10 1 0.000080417 -0.000162437 0.000200389 11 1 -0.000187350 0.000035821 0.000149093 12 1 -0.000195182 -0.000030657 0.000091845 13 1 0.000383310 -0.000068043 0.000505268 14 1 0.000221209 0.000319380 0.000732729 15 6 -0.000420518 0.000005712 0.000372971 16 6 -0.001395968 0.004293478 -0.014070256 17 6 -0.002202461 -0.004497000 -0.014805249 18 6 -0.000131990 -0.000280296 -0.001824487 19 8 0.000000107 0.000038279 0.000200540 20 1 -0.000092565 -0.000053745 -0.000028448 21 1 -0.000083333 -0.000231025 0.000139115 22 8 0.000036454 -0.000058742 0.000367576 23 8 0.000234875 0.000248377 -0.000269186 ------------------------------------------------------------------- Cartesian Forces: Max 0.015634649 RMS 0.003708535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.015479393 RMS 0.001948701 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= -4.09D-05 DEPred=-4.79D-05 R= 8.54D-01 SS= 1.41D+00 RLast= 7.09D-02 DXNew= 2.1563D+00 2.1280D-01 Trust test= 8.54D-01 RLast= 7.09D-02 DXMaxT set to 1.28D+00 ITU= 1 1 1 1 1 0 1 1 0 1 1 0 0 Eigenvalues --- 0.00490 0.00569 0.00886 0.01138 0.01607 Eigenvalues --- 0.01759 0.01864 0.01969 0.02168 0.02340 Eigenvalues --- 0.02370 0.02769 0.03107 0.03855 0.03953 Eigenvalues --- 0.04437 0.04565 0.05456 0.05637 0.06854 Eigenvalues --- 0.07226 0.07870 0.09342 0.11873 0.13015 Eigenvalues --- 0.13977 0.14437 0.15757 0.15802 0.16168 Eigenvalues --- 0.18421 0.19511 0.21015 0.22851 0.24236 Eigenvalues --- 0.24785 0.25011 0.25390 0.28247 0.30499 Eigenvalues --- 0.31022 0.31064 0.31400 0.31951 0.33332 Eigenvalues --- 0.33537 0.33572 0.33596 0.33687 0.34272 Eigenvalues --- 0.35747 0.38585 0.42736 0.43059 0.45539 Eigenvalues --- 0.47520 0.51373 0.54200 0.68744 0.97014 Eigenvalues --- 1.056151000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-3.22553405D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.71663 0.83081 -0.61220 -0.01886 0.08363 Iteration 1 RMS(Cart)= 0.00470141 RMS(Int)= 0.00002098 Iteration 2 RMS(Cart)= 0.00001520 RMS(Int)= 0.00001476 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001476 Iteration 1 RMS(Cart)= 0.00000810 RMS(Int)= 0.00000284 Iteration 2 RMS(Cart)= 0.00000242 RMS(Int)= 0.00000312 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000331 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81709 0.00031 0.00059 -0.00019 0.00041 2.81750 R2 2.65968 0.00010 -0.00031 -0.00065 -0.00095 2.65873 R3 2.08248 -0.00008 0.00007 -0.00030 -0.00023 2.08225 R4 4.07631 -0.01548 0.00000 0.00000 0.00000 4.07632 R5 2.87968 -0.00031 0.00007 -0.00046 -0.00040 2.87928 R6 2.12828 -0.00015 0.00015 0.00001 0.00016 2.12844 R7 2.12060 -0.00017 0.00047 0.00001 0.00047 2.12107 R8 2.82169 -0.00031 0.00012 -0.00029 -0.00017 2.82152 R9 2.12801 -0.00022 0.00037 -0.00038 -0.00001 2.12800 R10 2.11923 0.00034 0.00063 0.00031 0.00094 2.12018 R11 2.66526 0.00024 -0.00058 -0.00020 -0.00079 2.66447 R12 2.08417 -0.00013 -0.00014 -0.00009 -0.00023 2.08393 R13 3.96843 -0.01466 0.00000 0.00000 0.00000 3.96842 R14 2.61379 -0.00005 0.00004 0.00013 0.00017 2.61395 R15 2.07941 -0.00017 0.00017 -0.00008 0.00009 2.07950 R16 2.07963 -0.00017 0.00012 -0.00004 0.00008 2.07971 R17 4.29591 -0.00100 -0.00600 0.00311 -0.00291 4.29299 R18 4.32420 -0.00053 -0.00296 0.00255 -0.00038 4.32382 R19 2.81645 -0.00010 0.00003 0.00002 0.00005 2.81650 R20 2.65922 -0.00001 0.00030 -0.00002 0.00027 2.65950 R21 2.30687 0.00030 0.00015 -0.00009 0.00006 2.30693 R22 2.69501 0.00021 -0.00058 -0.00084 -0.00140 2.69361 R23 2.06902 -0.00007 0.00005 -0.00033 -0.00027 2.06875 R24 2.80848 -0.00025 -0.00004 -0.00018 -0.00022 2.80826 R25 2.06531 0.00012 0.00012 -0.00020 -0.00009 2.06521 R26 2.66270 0.00006 0.00027 0.00002 0.00028 2.66298 R27 2.30722 0.00011 0.00019 -0.00019 0.00001 2.30723 A1 2.08031 -0.00048 0.00013 -0.00022 -0.00010 2.08022 A2 2.03250 0.00033 -0.00066 0.00062 -0.00003 2.03247 A3 2.08839 0.00017 -0.00033 0.00131 0.00098 2.08937 A4 1.97643 0.00031 0.00025 0.00018 0.00041 1.97684 A5 1.88021 0.00043 0.00010 -0.00054 -0.00042 1.87979 A6 1.92343 -0.00091 0.00047 -0.00059 -0.00011 1.92331 A7 1.90681 -0.00053 0.00006 -0.00078 -0.00072 1.90609 A8 1.91884 0.00035 -0.00038 0.00068 0.00031 1.91915 A9 1.85359 0.00035 -0.00054 0.00108 0.00052 1.85411 A10 1.97696 0.00018 -0.00008 0.00005 -0.00001 1.97695 A11 1.90623 -0.00045 0.00041 -0.00079 -0.00038 1.90585 A12 1.91709 0.00029 -0.00065 0.00119 0.00050 1.91759 A13 1.88005 0.00037 0.00030 -0.00049 -0.00022 1.87984 A14 1.92368 -0.00079 -0.00001 -0.00061 -0.00060 1.92307 A15 1.85544 0.00043 0.00007 0.00065 0.00074 1.85618 A16 2.07197 -0.00026 0.00086 -0.00049 0.00037 2.07234 A17 2.02682 0.00021 -0.00034 0.00048 0.00013 2.02695 A18 2.08189 0.00013 0.00026 0.00052 0.00078 2.08267 A19 2.05732 0.00020 0.00001 0.00042 0.00040 2.05772 A20 2.10161 -0.00025 0.00033 -0.00035 -0.00003 2.10158 A21 2.11451 0.00006 -0.00050 -0.00033 -0.00083 2.11368 A22 2.05847 0.00016 0.00048 -0.00032 0.00017 2.05864 A23 2.10179 -0.00023 0.00037 -0.00009 0.00027 2.10206 A24 2.11350 0.00008 -0.00062 -0.00025 -0.00088 2.11262 A25 1.74108 -0.00269 -0.00057 0.00018 -0.00035 1.74073 A26 1.73321 -0.00232 0.00020 -0.00029 -0.00010 1.73311 A27 1.90762 -0.00004 -0.00050 0.00023 -0.00028 1.90734 A28 2.34789 0.00006 0.00004 0.00028 0.00032 2.34821 A29 2.02764 -0.00002 0.00047 -0.00047 0.00001 2.02764 A30 1.85895 0.00000 0.00033 -0.00026 0.00004 1.85899 A31 2.08547 -0.00008 0.00051 0.00113 0.00159 2.08706 A32 2.17000 0.00014 0.00058 -0.00002 0.00054 2.17054 A33 1.86449 -0.00001 0.00024 0.00045 0.00068 1.86517 A34 2.17678 0.00023 0.00003 0.00234 0.00232 2.17910 A35 2.09652 -0.00015 -0.00014 0.00287 0.00268 2.09920 A36 1.90674 0.00002 -0.00040 -0.00009 -0.00051 1.90623 A37 2.35122 0.00007 -0.00005 0.00062 0.00055 2.35177 A38 2.02522 -0.00009 0.00043 -0.00047 -0.00006 2.02516 A39 1.88682 0.00003 0.00032 -0.00024 0.00005 1.88687 A40 1.77391 -0.00152 0.00129 -0.00114 0.00013 1.77404 A41 1.80328 -0.00133 0.00219 -0.00171 0.00050 1.80378 D1 -0.59936 0.00009 0.00055 -0.00019 0.00034 -0.59901 D2 1.51132 -0.00009 0.00085 -0.00143 -0.00060 1.51072 D3 -2.75679 0.00010 0.00051 -0.00076 -0.00027 -2.75706 D4 2.96714 0.00001 0.00271 -0.00469 -0.00198 2.96516 D5 -1.20537 -0.00016 0.00301 -0.00593 -0.00292 -1.20829 D6 0.80970 0.00002 0.00267 -0.00526 -0.00259 0.80711 D7 0.62908 -0.00021 -0.00197 0.00080 -0.00116 0.62792 D8 -2.65805 -0.00014 -0.00021 -0.00429 -0.00450 -2.66255 D9 -2.95114 -0.00009 -0.00428 0.00526 0.00098 -2.95016 D10 0.04492 -0.00003 -0.00252 0.00017 -0.00236 0.04256 D11 -0.01146 0.00010 0.00154 -0.00053 0.00103 -0.01043 D12 2.08384 0.00037 0.00215 -0.00167 0.00048 2.08432 D13 -2.17078 0.00079 0.00209 -0.00067 0.00144 -2.16935 D14 -2.10703 -0.00028 0.00121 0.00058 0.00180 -2.10523 D15 -0.01173 -0.00001 0.00182 -0.00056 0.00126 -0.01047 D16 2.01683 0.00041 0.00176 0.00045 0.00221 2.01904 D17 2.14849 -0.00060 0.00204 -0.00065 0.00141 2.14990 D18 -2.03939 -0.00033 0.00265 -0.00179 0.00086 -2.03853 D19 -0.01083 0.00009 0.00259 -0.00079 0.00182 -0.00901 D20 0.60819 -0.00093 0.00336 -0.00138 0.00195 0.61014 D21 -1.58234 -0.00093 0.00297 -0.00168 0.00128 -1.58106 D22 2.63997 -0.00069 0.00340 -0.00172 0.00168 2.64165 D23 0.61922 -0.00022 -0.00214 0.00035 -0.00180 0.61742 D24 -2.99602 0.00001 -0.00042 0.00159 0.00118 -2.99484 D25 -1.49094 -0.00001 -0.00281 0.00165 -0.00117 -1.49211 D26 1.17701 0.00021 -0.00109 0.00290 0.00181 1.17882 D27 2.77493 -0.00031 -0.00305 0.00147 -0.00161 2.77332 D28 -0.84031 -0.00009 -0.00133 0.00272 0.00137 -0.83894 D29 1.61688 0.00076 0.00392 -0.00215 0.00173 1.61861 D30 -0.57325 0.00088 0.00448 -0.00262 0.00181 -0.57144 D31 -2.60599 0.00061 0.00409 -0.00210 0.00196 -2.60403 D32 -0.64539 0.00013 0.00074 0.00027 0.00101 -0.64438 D33 2.64408 0.00012 0.00219 0.00226 0.00446 2.64854 D34 2.98495 -0.00011 -0.00087 -0.00100 -0.00189 2.98306 D35 -0.00877 -0.00013 0.00057 0.00100 0.00157 -0.00720 D36 0.00840 -0.00003 0.00109 -0.00082 0.00028 0.00868 D37 -2.98663 -0.00007 -0.00076 0.00429 0.00353 -2.98310 D38 3.00097 -0.00004 -0.00031 -0.00283 -0.00313 2.99784 D39 0.00593 -0.00008 -0.00216 0.00228 0.00013 0.00606 D40 0.29765 -0.00018 -0.00446 0.00308 -0.00140 0.29626 D41 -0.31463 0.00100 -0.00715 0.00327 -0.00387 -0.31850 D42 0.00901 0.00017 0.00358 0.00314 0.00672 0.01573 D43 2.58340 0.00032 0.00574 0.00433 0.01008 2.59348 D44 -3.12175 -0.00020 -0.00373 -0.00136 -0.00509 -3.12685 D45 -0.54736 -0.00005 -0.00157 -0.00017 -0.00173 -0.54909 D46 -0.01628 0.00003 -0.00392 0.00158 -0.00234 -0.01863 D47 3.11670 0.00032 0.00189 0.00516 0.00704 3.12375 D48 0.00150 -0.00028 -0.00181 -0.00631 -0.00811 -0.00662 D49 2.58343 -0.00023 -0.00170 0.00436 0.00266 2.58609 D50 -2.53804 -0.00035 -0.00403 -0.00804 -0.01210 -2.55014 D51 0.04389 -0.00030 -0.00392 0.00263 -0.00133 0.04257 D52 2.49099 -0.00095 0.00637 -0.00583 0.00053 2.49152 D53 -1.32419 -0.00084 0.00880 -0.00438 0.00445 -1.31974 D54 -0.01153 0.00031 -0.00051 0.00754 0.00703 -0.00450 D55 3.13611 -0.00013 -0.00349 -0.00406 -0.00756 3.12855 D56 -2.62433 0.00012 -0.00069 -0.00238 -0.00306 -2.62739 D57 0.52331 -0.00033 -0.00367 -0.01398 -0.01764 0.50567 D58 1.30020 0.00122 0.00522 -0.00296 0.00224 1.30245 D59 -2.46935 0.00134 0.00547 0.00829 0.01376 -2.45560 D60 0.01723 -0.00021 0.00277 -0.00558 -0.00281 0.01442 D61 -3.12915 0.00014 0.00513 0.00360 0.00872 -3.12042 Item Value Threshold Converged? Maximum Force 0.000905 0.000450 NO RMS Force 0.000242 0.000300 YES Maximum Displacement 0.021463 0.001800 NO RMS Displacement 0.004703 0.001200 NO Predicted change in Energy=-2.808763D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.072349 -1.314279 -0.054261 2 6 0 -1.284103 -0.725424 -0.244624 3 6 0 -1.283196 0.798211 -0.251504 4 6 0 0.073796 1.388196 -0.052038 5 6 0 1.188740 0.726780 -0.606528 6 6 0 1.188940 -0.656458 -0.601963 7 1 0 0.114652 -2.399581 0.131384 8 1 0 -1.685278 -1.100247 -1.228070 9 1 0 -1.673545 1.164252 -1.242323 10 1 0 0.111785 2.480465 0.094958 11 1 0 2.085763 1.294440 -0.896433 12 1 0 2.088519 -1.224803 -0.882884 13 1 0 -1.985524 -1.104584 0.545364 14 1 0 -1.991340 1.183493 0.528791 15 6 0 1.704806 1.212556 2.237260 16 6 0 0.305906 0.788085 1.946959 17 6 0 0.299569 -0.636888 1.981069 18 6 0 1.689955 -1.067178 2.281190 19 8 0 2.508814 0.071587 2.417207 20 1 0 -0.528436 1.417674 2.272443 21 1 0 -0.547567 -1.250266 2.298053 22 8 0 2.241834 -2.145429 2.434432 23 8 0 2.267781 2.290433 2.344636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490956 0.000000 3 C 2.517741 1.523651 0.000000 4 C 2.702476 2.519597 1.493083 0.000000 5 C 2.391077 2.890471 2.498323 1.409976 0.000000 6 C 1.406940 2.499677 2.889695 2.393026 1.383245 7 H 1.101877 2.213752 3.510905 3.792436 3.387080 8 H 2.124356 1.126321 2.172439 3.266457 3.461838 9 H 3.256187 2.172083 1.126091 2.126059 2.964505 10 H 3.797882 3.513054 2.212688 1.102771 2.174242 11 H 3.401251 3.982550 3.465843 2.183989 1.100424 12 H 2.181643 3.468622 3.982423 3.402526 2.166714 13 H 2.153686 1.122423 2.179195 3.288106 3.841446 14 H 3.292055 2.177687 1.121949 2.155006 3.407411 15 C 3.781650 4.341554 3.910727 2.816368 2.930773 16 C 2.911935 3.101914 2.712672 2.099999 2.702490 17 C 2.157094 2.733050 3.090151 2.878448 3.057102 18 C 2.851673 3.916829 4.328261 3.752970 3.436338 19 O 3.736996 4.701786 4.693543 3.709440 3.363755 20 H 3.638415 3.391096 2.706235 2.401410 3.422647 21 H 2.433470 2.698731 3.352260 3.587549 3.919192 22 O 3.404565 4.650374 5.320254 4.834193 4.313470 23 O 4.854747 5.330622 4.645009 3.372187 3.509802 6 7 8 9 10 6 C 0.000000 7 H 2.174941 0.000000 8 H 2.974909 2.603100 0.000000 9 H 3.452371 4.217301 2.264575 0.000000 10 H 3.389137 4.880183 4.219163 2.590008 0.000000 11 H 2.167259 4.311320 4.479427 3.777431 2.507210 12 H 1.100535 2.510975 3.791598 4.471007 4.311922 13 H 3.405055 2.501826 1.798675 2.905301 4.177816 14 H 3.844243 4.175111 2.897534 1.799502 2.508681 15 C 3.438097 4.473347 5.371241 4.850060 2.955464 16 C 3.059976 3.673432 4.196596 3.772432 2.516295 17 C 2.731925 2.561760 3.801695 4.186590 3.648365 18 C 2.955043 2.979689 4.869106 5.357943 4.456008 19 O 3.374538 4.130819 5.679053 5.663762 4.115979 20 H 3.938733 4.423702 4.464505 3.705277 2.506162 21 H 3.431932 2.540455 3.708158 4.430800 4.382548 22 O 3.541936 3.145398 5.470697 6.308938 5.604386 23 O 4.304707 5.615218 6.315664 5.446889 3.121775 11 12 13 14 15 11 H 0.000000 12 H 2.519281 0.000000 13 H 4.940595 4.318817 0.000000 14 H 4.320456 4.943477 2.288145 0.000000 15 C 3.157826 3.977845 4.674418 4.072003 0.000000 16 C 3.392516 3.903517 3.285927 2.728532 1.490426 17 C 3.898787 3.427567 2.738912 3.266674 2.336828 18 C 3.978843 3.192971 4.064928 4.657076 2.280205 19 O 3.557324 3.570417 5.008618 5.005381 1.407345 20 H 4.109867 4.877216 3.386399 2.288068 2.242918 21 H 4.859496 4.131339 2.271754 3.337358 3.338019 22 O 4.790795 3.446105 4.745787 5.712526 3.406367 23 O 3.395535 4.775553 5.731851 4.760537 1.220774 16 17 18 19 20 16 C 0.000000 17 C 1.425395 0.000000 18 C 2.338654 1.486068 0.000000 19 O 2.363748 2.360703 1.409190 0.000000 20 H 1.094737 2.234215 3.331040 3.325326 0.000000 21 H 2.237534 1.092864 2.245064 3.332110 2.668132 22 O 3.548373 2.500726 1.220933 2.233099 4.516231 23 O 2.502828 3.546159 3.407559 2.233079 2.930145 21 22 23 21 H 0.000000 22 O 2.932690 0.000000 23 O 4.523815 4.436846 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 -1.318585 1.348692 0.294833 2 6 0 -2.411768 0.756951 -0.528419 3 6 0 -2.395484 -0.766524 -0.544911 4 6 0 -1.279711 -1.353213 0.255177 5 6 0 -0.881649 -0.703483 1.441529 6 6 0 -0.896880 0.679575 1.458417 7 1 0 -1.172913 2.437422 0.207757 8 1 0 -3.392017 1.112524 -0.102650 9 1 0 -3.363228 -1.151822 -0.117012 10 1 0 -1.134956 -2.442391 0.161152 11 1 0 -0.437183 -1.277251 2.268677 12 1 0 -0.459549 1.241768 2.297379 13 1 0 -2.363795 1.152010 -1.577924 14 1 0 -2.348834 -1.135945 -1.603269 15 6 0 1.485427 -1.133354 -0.232268 16 6 0 0.278338 -0.713916 -0.999326 17 6 0 0.278582 0.711456 -1.007488 18 6 0 1.475001 1.146810 -0.241038 19 8 0 2.169775 0.010495 0.219279 20 1 0 -0.080407 -1.336498 -1.825246 21 1 0 -0.111934 1.331439 -1.818333 22 8 0 1.961608 2.227567 0.051974 23 8 0 1.976765 -2.209216 0.070052 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2574824 0.8479553 0.6461218 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.7834845615 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.523685232500E-01 A.U. after 13 cycles Convg = 0.5900D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001199009 0.004127022 0.015088882 2 6 -0.000120163 0.000109469 -0.000639390 3 6 -0.000040336 -0.000179115 -0.000710132 4 6 0.001036937 -0.003450635 0.013645717 5 6 0.000313467 -0.000191798 -0.000002169 6 6 0.000278805 0.000171217 0.000083549 7 1 0.000084677 0.000015817 0.000007419 8 1 0.000236339 0.000238894 0.000029316 9 1 0.000204489 -0.000233005 0.000094133 10 1 0.000100521 -0.000061507 0.000108118 11 1 -0.000219130 0.000068428 0.000057941 12 1 -0.000232547 -0.000076125 -0.000003304 13 1 0.000471871 -0.000004174 0.000351027 14 1 0.000357101 0.000177611 0.000468352 15 6 -0.000060857 -0.000026607 -0.000846325 16 6 -0.001525524 0.004166517 -0.013073373 17 6 -0.001752361 -0.004759325 -0.015319793 18 6 -0.000442811 -0.000038409 0.000218007 19 8 -0.000023280 0.000075576 0.000120892 20 1 -0.000103166 -0.000012689 0.000144637 21 1 0.000027444 -0.000182218 0.000217822 22 8 0.000132209 -0.000092323 -0.000208517 23 8 0.000077306 0.000157379 0.000167194 ------------------------------------------------------------------- Cartesian Forces: Max 0.015319793 RMS 0.003611360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.014777046 RMS 0.001849774 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= -2.32D-05 DEPred=-2.81D-05 R= 8.26D-01 SS= 1.41D+00 RLast= 3.71D-02 DXNew= 2.1563D+00 1.1145D-01 Trust test= 8.26D-01 RLast= 3.71D-02 DXMaxT set to 1.28D+00 ITU= 1 1 1 1 1 1 0 1 1 0 1 1 0 0 Eigenvalues --- 0.00491 0.00665 0.00998 0.01198 0.01686 Eigenvalues --- 0.01822 0.01880 0.01985 0.02169 0.02353 Eigenvalues --- 0.02401 0.02997 0.03611 0.03863 0.04411 Eigenvalues --- 0.04458 0.04702 0.05453 0.05641 0.06755 Eigenvalues --- 0.07226 0.07913 0.08416 0.11968 0.12861 Eigenvalues --- 0.13970 0.14512 0.15748 0.15867 0.16188 Eigenvalues --- 0.17883 0.19512 0.20995 0.21325 0.24026 Eigenvalues --- 0.24775 0.25011 0.25495 0.28304 0.30198 Eigenvalues --- 0.31023 0.31076 0.31271 0.31596 0.33191 Eigenvalues --- 0.33550 0.33572 0.33609 0.33689 0.33848 Eigenvalues --- 0.35666 0.38718 0.41127 0.43005 0.45266 Eigenvalues --- 0.47093 0.51576 0.54402 0.67946 0.96993 Eigenvalues --- 1.055811000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.20867899D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.06439 0.13551 -0.33909 0.02362 0.11558 Iteration 1 RMS(Cart)= 0.00367170 RMS(Int)= 0.00000900 Iteration 2 RMS(Cart)= 0.00000927 RMS(Int)= 0.00000608 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000608 Iteration 1 RMS(Cart)= 0.00000127 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81750 -0.00002 -0.00047 0.00087 0.00040 2.81790 R2 2.65873 0.00023 -0.00045 0.00020 -0.00025 2.65849 R3 2.08225 -0.00001 -0.00016 -0.00001 -0.00017 2.08207 R4 4.07632 -0.01478 0.00000 0.00000 0.00000 4.07632 R5 2.87928 -0.00013 -0.00033 0.00034 0.00000 2.87928 R6 2.12844 -0.00019 -0.00001 -0.00032 -0.00033 2.12811 R7 2.12107 -0.00041 0.00019 -0.00001 0.00018 2.12125 R8 2.82152 -0.00017 -0.00033 -0.00003 -0.00037 2.82115 R9 2.12800 -0.00023 -0.00016 -0.00027 -0.00042 2.12758 R10 2.12018 -0.00003 0.00045 0.00037 0.00082 2.12099 R11 2.66447 0.00020 -0.00044 0.00025 -0.00018 2.66429 R12 2.08393 -0.00004 -0.00017 -0.00007 -0.00024 2.08370 R13 3.96842 -0.01393 0.00000 0.00000 0.00000 3.96842 R14 2.61395 0.00029 0.00030 -0.00003 0.00027 2.61423 R15 2.07950 -0.00016 0.00003 -0.00022 -0.00019 2.07931 R16 2.07971 -0.00015 0.00001 -0.00019 -0.00017 2.07954 R17 4.29299 -0.00087 -0.00589 0.00068 -0.00522 4.28777 R18 4.32382 -0.00055 -0.00626 0.00310 -0.00316 4.32066 R19 2.81650 -0.00011 -0.00006 -0.00015 -0.00021 2.81629 R20 2.65950 -0.00007 0.00014 0.00005 0.00019 2.65968 R21 2.30693 0.00019 0.00005 0.00015 0.00020 2.30713 R22 2.69361 0.00030 -0.00051 -0.00015 -0.00065 2.69296 R23 2.06875 0.00006 0.00001 -0.00018 -0.00016 2.06859 R24 2.80826 -0.00021 -0.00001 -0.00038 -0.00039 2.80787 R25 2.06521 0.00007 0.00024 -0.00029 -0.00005 2.06516 R26 2.66298 0.00005 0.00021 0.00031 0.00052 2.66350 R27 2.30723 0.00012 0.00006 0.00006 0.00013 2.30736 A1 2.08022 -0.00039 -0.00004 -0.00112 -0.00116 2.07906 A2 2.03247 0.00029 0.00005 0.00078 0.00083 2.03330 A3 2.08937 0.00009 0.00071 -0.00026 0.00044 2.08981 A4 1.97684 0.00025 0.00040 0.00059 0.00099 1.97784 A5 1.87979 0.00045 0.00023 -0.00040 -0.00017 1.87961 A6 1.92331 -0.00096 -0.00184 -0.00018 -0.00201 1.92130 A7 1.90609 -0.00048 -0.00007 -0.00131 -0.00138 1.90472 A8 1.91915 0.00043 0.00005 0.00015 0.00021 1.91936 A9 1.85411 0.00031 0.00130 0.00116 0.00245 1.85657 A10 1.97695 0.00024 0.00020 0.00015 0.00035 1.97730 A11 1.90585 -0.00043 -0.00009 -0.00084 -0.00093 1.90492 A12 1.91759 0.00025 -0.00033 0.00125 0.00092 1.91851 A13 1.87984 0.00033 0.00024 0.00000 0.00023 1.88007 A14 1.92307 -0.00077 -0.00078 -0.00191 -0.00268 1.92039 A15 1.85618 0.00038 0.00082 0.00142 0.00224 1.85841 A16 2.07234 -0.00026 -0.00003 -0.00022 -0.00026 2.07208 A17 2.02695 0.00023 0.00006 0.00113 0.00119 2.02814 A18 2.08267 0.00009 0.00031 0.00043 0.00074 2.08340 A19 2.05772 0.00007 0.00027 0.00046 0.00073 2.05845 A20 2.10158 -0.00021 -0.00017 -0.00067 -0.00084 2.10074 A21 2.11368 0.00015 -0.00019 0.00023 0.00004 2.11372 A22 2.05864 0.00016 0.00016 0.00055 0.00071 2.05935 A23 2.10206 -0.00026 -0.00005 -0.00054 -0.00059 2.10147 A24 2.11262 0.00011 -0.00028 0.00035 0.00007 2.11269 A25 1.74073 -0.00254 0.00103 0.00087 0.00188 1.74261 A26 1.73311 -0.00227 0.00175 0.00138 0.00311 1.73622 A27 1.90734 -0.00001 -0.00016 -0.00060 -0.00074 1.90660 A28 2.34821 0.00003 0.00013 0.00039 0.00052 2.34873 A29 2.02764 -0.00002 0.00000 0.00021 0.00021 2.02785 A30 1.85899 -0.00001 0.00014 0.00070 0.00084 1.85983 A31 2.08706 -0.00005 0.00095 0.00169 0.00263 2.08969 A32 2.17054 0.00013 0.00007 0.00006 0.00011 2.17065 A33 1.86517 -0.00006 0.00019 -0.00036 -0.00017 1.86500 A34 2.17910 0.00020 0.00031 0.00042 0.00071 2.17982 A35 2.09920 -0.00025 0.00093 -0.00102 -0.00011 2.09909 A36 1.90623 0.00004 -0.00023 0.00008 -0.00014 1.90609 A37 2.35177 0.00002 0.00026 0.00013 0.00038 2.35215 A38 2.02516 -0.00006 -0.00005 -0.00016 -0.00022 2.02494 A39 1.88687 0.00003 0.00004 0.00021 0.00025 1.88712 A40 1.77404 -0.00128 0.00083 -0.00267 -0.00184 1.77220 A41 1.80378 -0.00113 0.00167 -0.00275 -0.00109 1.80269 D1 -0.59901 0.00004 0.00089 -0.00050 0.00039 -0.59862 D2 1.51072 -0.00009 0.00122 -0.00205 -0.00083 1.50989 D3 -2.75706 0.00002 0.00191 -0.00100 0.00092 -2.75614 D4 2.96516 0.00004 -0.00103 0.00103 -0.00001 2.96515 D5 -1.20829 -0.00010 -0.00071 -0.00052 -0.00123 -1.20952 D6 0.80711 0.00002 -0.00002 0.00053 0.00052 0.80763 D7 0.62792 -0.00015 -0.00086 -0.00043 -0.00128 0.62663 D8 -2.66255 -0.00001 -0.00220 0.00233 0.00013 -2.66242 D9 -2.95016 -0.00011 0.00096 -0.00176 -0.00080 -2.95096 D10 0.04256 0.00003 -0.00038 0.00100 0.00061 0.04317 D11 -0.01043 0.00012 -0.00012 0.00148 0.00136 -0.00908 D12 2.08432 0.00041 0.00025 0.00098 0.00123 2.08555 D13 -2.16935 0.00077 0.00100 0.00292 0.00391 -2.16543 D14 -2.10523 -0.00028 -0.00063 0.00252 0.00189 -2.10334 D15 -0.01047 0.00000 -0.00026 0.00202 0.00176 -0.00871 D16 2.01904 0.00036 0.00049 0.00396 0.00445 2.02349 D17 2.14990 -0.00062 -0.00218 0.00179 -0.00039 2.14951 D18 -2.03853 -0.00033 -0.00182 0.00130 -0.00052 -2.03905 D19 -0.00901 0.00002 -0.00107 0.00323 0.00216 -0.00685 D20 0.61014 -0.00092 -0.00122 0.00459 0.00335 0.61349 D21 -1.58106 -0.00086 -0.00050 0.00385 0.00336 -1.57770 D22 2.64165 -0.00070 -0.00119 0.00467 0.00348 2.64513 D23 0.61742 -0.00017 -0.00077 -0.00154 -0.00231 0.61511 D24 -2.99484 -0.00002 0.00006 0.00147 0.00153 -2.99331 D25 -1.49211 -0.00002 -0.00094 -0.00057 -0.00152 -1.49363 D26 1.17882 0.00013 -0.00012 0.00244 0.00232 1.18114 D27 2.77332 -0.00026 -0.00163 -0.00125 -0.00289 2.77044 D28 -0.83894 -0.00011 -0.00080 0.00176 0.00095 -0.83799 D29 1.61861 0.00074 -0.00092 0.00194 0.00101 1.61962 D30 -0.57144 0.00080 -0.00042 0.00221 0.00180 -0.56964 D31 -2.60403 0.00058 -0.00074 0.00240 0.00166 -2.60238 D32 -0.64438 0.00013 0.00092 0.00051 0.00143 -0.64295 D33 2.64854 0.00007 0.00155 0.00038 0.00193 2.65048 D34 2.98306 -0.00005 0.00015 -0.00278 -0.00264 2.98042 D35 -0.00720 -0.00012 0.00078 -0.00291 -0.00214 -0.00933 D36 0.00868 0.00002 -0.00010 0.00017 0.00007 0.00876 D37 -2.98310 -0.00009 0.00123 -0.00252 -0.00129 -2.98438 D38 2.99784 0.00005 -0.00073 0.00022 -0.00051 2.99733 D39 0.00606 -0.00005 0.00060 -0.00248 -0.00188 0.00419 D40 0.29626 -0.00028 0.00334 -0.00702 -0.00368 0.29258 D41 -0.31850 0.00087 0.00167 -0.00412 -0.00245 -0.32095 D42 0.01573 -0.00018 -0.00089 -0.00254 -0.00343 0.01230 D43 2.59348 -0.00002 0.00080 0.00110 0.00192 2.59540 D44 -3.12685 0.00002 0.00238 -0.00002 0.00235 -3.12450 D45 -0.54909 0.00018 0.00407 0.00362 0.00770 -0.54140 D46 -0.01863 0.00011 0.00080 0.00172 0.00253 -0.01610 D47 3.12375 -0.00005 -0.00179 -0.00027 -0.00206 3.12169 D48 -0.00662 0.00018 0.00061 0.00228 0.00289 -0.00373 D49 2.58609 -0.00012 0.00340 0.00019 0.00358 2.58968 D50 -2.55014 0.00008 -0.00156 -0.00227 -0.00383 -2.55397 D51 0.04257 -0.00022 0.00122 -0.00436 -0.00313 0.03944 D52 2.49152 -0.00089 -0.00291 -0.00005 -0.00296 2.48856 D53 -1.31974 -0.00075 -0.00078 0.00464 0.00386 -1.31588 D54 -0.00450 -0.00012 -0.00015 -0.00132 -0.00147 -0.00597 D55 3.12855 0.00008 -0.00021 0.00484 0.00463 3.13318 D56 -2.62739 -0.00001 -0.00255 0.00011 -0.00244 -2.62983 D57 0.50567 0.00019 -0.00260 0.00627 0.00367 0.50933 D58 1.30245 0.00099 -0.00344 0.00968 0.00623 1.30868 D59 -2.45560 0.00073 -0.00057 0.00761 0.00705 -2.44855 D60 0.01442 0.00001 -0.00041 -0.00027 -0.00069 0.01374 D61 -3.12042 -0.00015 -0.00037 -0.00514 -0.00551 -3.12593 Item Value Threshold Converged? Maximum Force 0.000559 0.000450 NO RMS Force 0.000173 0.000300 YES Maximum Displacement 0.017821 0.001800 NO RMS Displacement 0.003674 0.001200 NO Predicted change in Energy=-1.115434D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.073829 -1.315891 -0.052749 2 6 0 -1.282476 -0.726732 -0.244869 3 6 0 -1.282965 0.796907 -0.250883 4 6 0 0.073061 1.388421 -0.050845 5 6 0 1.188963 0.726977 -0.603128 6 6 0 1.190298 -0.656403 -0.598357 7 1 0 0.116675 -2.401190 0.132245 8 1 0 -1.681357 -1.099847 -1.229697 9 1 0 -1.673354 1.162090 -1.241749 10 1 0 0.110810 2.480278 0.098311 11 1 0 2.086063 1.295322 -0.891069 12 1 0 2.090338 -1.224065 -0.878825 13 1 0 -1.983418 -1.107240 0.545030 14 1 0 -1.989668 1.182224 0.531318 15 6 0 1.705623 1.212985 2.231762 16 6 0 0.304753 0.790422 1.948834 17 6 0 0.295724 -0.634220 1.981739 18 6 0 1.685910 -1.067180 2.277907 19 8 0 2.507544 0.070291 2.410836 20 1 0 -0.528702 1.421340 2.273732 21 1 0 -0.551571 -1.246860 2.299634 22 8 0 2.237484 -2.146518 2.425001 23 8 0 2.270657 2.289924 2.338935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491168 0.000000 3 C 2.518743 1.523652 0.000000 4 C 2.704312 2.519722 1.492887 0.000000 5 C 2.391600 2.889573 2.497878 1.409880 0.000000 6 C 1.406810 2.498902 2.889615 2.393593 1.383388 7 H 1.101786 2.214418 3.511924 3.794282 3.387625 8 H 2.124279 1.126147 2.171283 3.264836 3.459568 9 H 3.256802 2.171222 1.125867 2.125898 2.964796 10 H 3.799353 3.513394 2.213206 1.102644 2.174510 11 H 3.401515 3.981626 3.465344 2.183305 1.100325 12 H 2.181087 3.467725 3.982187 3.402945 2.166806 13 H 2.152473 1.122517 2.179424 3.288236 3.840133 14 H 3.292375 2.178693 1.122380 2.153203 3.405571 15 C 3.778486 4.338772 3.907468 2.811820 2.922284 16 C 2.914827 3.103770 2.712867 2.100000 2.701549 17 C 2.157093 2.730761 3.086258 2.876117 3.054877 18 C 2.844753 3.910450 4.322478 3.748911 3.430207 19 O 3.730109 4.695984 4.688356 3.704597 3.354679 20 H 3.642525 3.394958 2.707861 2.401429 3.421818 21 H 2.435076 2.698008 3.349188 3.586031 3.918101 22 O 3.392726 4.640486 5.312030 4.828077 4.304176 23 O 4.852639 5.329260 4.643758 3.369448 3.502656 6 7 8 9 10 6 C 0.000000 7 H 2.175023 0.000000 8 H 2.973489 2.604092 0.000000 9 H 3.452733 4.217704 2.261984 0.000000 10 H 3.389602 4.881590 4.218147 2.591644 0.000000 11 H 2.167327 4.311597 4.477160 3.778087 2.506914 12 H 1.100443 2.510623 3.790016 4.471110 4.312247 13 H 3.403389 2.501018 1.800264 2.904923 4.177994 14 H 3.843032 4.175740 2.898979 1.801174 2.506880 15 C 3.430706 4.471576 5.366799 4.846169 2.949758 16 C 3.060339 3.677195 4.197716 3.772382 2.513496 17 C 2.730869 2.564151 3.799865 4.182687 3.644392 18 C 2.947416 2.974214 4.862390 5.351848 4.451521 19 O 3.364292 4.125100 5.671824 5.658030 4.110978 20 H 3.939653 4.428794 4.467551 3.706217 2.502555 21 H 3.432360 2.544918 3.708666 4.427508 4.379056 22 O 3.529551 3.133595 5.459821 6.299729 5.598523 23 O 4.298337 5.613882 6.312218 5.445046 3.117943 11 12 13 14 15 11 H 0.000000 12 H 2.519420 0.000000 13 H 4.939166 4.317001 0.000000 14 H 4.318283 4.942184 2.289514 0.000000 15 C 3.146996 3.970260 4.673065 4.067879 0.000000 16 C 3.390139 3.904117 3.287479 2.725295 1.490317 17 C 3.896341 3.428029 2.735391 3.259786 2.337199 18 C 3.972901 3.186397 4.058132 4.649760 2.280717 19 O 3.546959 3.559674 5.003653 4.999390 1.407443 20 H 4.107170 4.878130 3.390918 2.286395 2.244412 21 H 4.858023 4.133135 2.268989 3.330992 3.339217 22 O 4.781789 3.433342 4.736074 5.703979 3.406828 23 O 3.384706 4.768082 5.732013 4.758660 1.220879 16 17 18 19 20 16 C 0.000000 17 C 1.425051 0.000000 18 C 2.338069 1.485863 0.000000 19 O 2.363117 2.360638 1.409465 0.000000 20 H 1.094652 2.233890 3.331254 3.326097 0.000000 21 H 2.237604 1.092837 2.244789 3.332482 2.668423 22 O 3.547929 2.500791 1.221000 2.233242 4.517109 23 O 2.503090 3.546628 3.408196 2.233396 2.931740 21 22 23 21 H 0.000000 22 O 2.933246 0.000000 23 O 4.524970 4.437400 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 -1.317152 1.347829 0.296452 2 6 0 -2.411741 0.753890 -0.523728 3 6 0 -2.393137 -0.769538 -0.542045 4 6 0 -1.275263 -1.355841 0.255024 5 6 0 -0.874194 -0.705476 1.439899 6 6 0 -0.890930 0.677697 1.457646 7 1 0 -1.173648 2.436814 0.210127 8 1 0 -3.391228 1.105910 -0.093734 9 1 0 -3.359556 -1.155774 -0.112589 10 1 0 -1.127374 -2.444288 0.158912 11 1 0 -0.425899 -1.279194 2.264881 12 1 0 -0.452576 1.239893 2.295951 13 1 0 -2.365942 1.150518 -1.572839 14 1 0 -2.345199 -1.138730 -1.600882 15 6 0 1.485102 -1.131292 -0.231073 16 6 0 0.279780 -0.715678 -1.002764 17 6 0 0.274686 0.709336 -1.011764 18 6 0 1.468630 1.149326 -0.244500 19 8 0 2.166005 0.015433 0.218691 20 1 0 -0.078959 -1.340137 -1.827155 21 1 0 -0.117742 1.328001 -1.822656 22 8 0 1.949240 2.231875 0.052051 23 8 0 1.980184 -2.205373 0.071895 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2571262 0.8504305 0.6474688 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.9578710946 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.523820953207E-01 A.U. after 13 cycles Convg = 0.6623D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000976051 0.004756109 0.014743142 2 6 -0.000063931 -0.000034088 -0.000426175 3 6 -0.000057680 -0.000066143 -0.000315316 4 6 0.001260072 -0.003670766 0.013437869 5 6 0.000258289 -0.000098504 0.000008079 6 6 0.000234457 0.000132357 -0.000069229 7 1 0.000069432 0.000034360 0.000103890 8 1 0.000106934 0.000077276 0.000057230 9 1 0.000076714 -0.000093471 0.000098310 10 1 0.000060642 0.000027416 -0.000076235 11 1 -0.000112833 0.000060296 0.000000180 12 1 -0.000107184 -0.000064260 0.000025448 13 1 0.000322549 0.000047753 0.000143247 14 1 0.000281544 -0.000022280 0.000125305 15 6 -0.000131249 -0.000121703 0.000062027 16 6 -0.001633027 0.004101430 -0.013537506 17 6 -0.001517708 -0.004977848 -0.014649415 18 6 0.000000266 -0.000015294 -0.000115619 19 8 -0.000018805 0.000061410 0.000041459 20 1 0.000001515 0.000060284 0.000240540 21 1 -0.000025003 -0.000145021 0.000170867 22 8 0.000032245 0.000031148 0.000012706 23 8 -0.000013289 -0.000080460 -0.000080803 ------------------------------------------------------------------- Cartesian Forces: Max 0.014743142 RMS 0.003575217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.014535116 RMS 0.001791873 Search for a local minimum. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 DE= -1.36D-05 DEPred=-1.12D-05 R= 1.22D+00 SS= 1.41D+00 RLast= 2.42D-02 DXNew= 2.1563D+00 7.2738D-02 Trust test= 1.22D+00 RLast= 2.42D-02 DXMaxT set to 1.28D+00 ITU= 1 1 1 1 1 1 1 0 1 1 0 1 1 0 0 Eigenvalues --- 0.00543 0.00720 0.01105 0.01202 0.01816 Eigenvalues --- 0.01854 0.01911 0.02056 0.02168 0.02371 Eigenvalues --- 0.02390 0.03040 0.03664 0.03979 0.04448 Eigenvalues --- 0.04578 0.04683 0.05436 0.05601 0.05768 Eigenvalues --- 0.07255 0.07353 0.08165 0.12093 0.12156 Eigenvalues --- 0.13968 0.14417 0.15749 0.15907 0.16199 Eigenvalues --- 0.16430 0.19531 0.20845 0.21232 0.23989 Eigenvalues --- 0.24835 0.25018 0.25791 0.28250 0.30177 Eigenvalues --- 0.30951 0.31028 0.31117 0.32361 0.33107 Eigenvalues --- 0.33558 0.33575 0.33597 0.33686 0.33704 Eigenvalues --- 0.35672 0.38855 0.41951 0.43001 0.45222 Eigenvalues --- 0.46485 0.51703 0.52385 0.67608 0.97055 Eigenvalues --- 1.063161000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.56636017D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.03876 0.17368 -0.10788 -0.40236 0.29780 Iteration 1 RMS(Cart)= 0.00265640 RMS(Int)= 0.00000695 Iteration 2 RMS(Cart)= 0.00000590 RMS(Int)= 0.00000561 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000561 Iteration 1 RMS(Cart)= 0.00000204 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81790 -0.00022 -0.00028 -0.00030 -0.00058 2.81732 R2 2.65849 0.00027 -0.00007 0.00050 0.00042 2.65891 R3 2.08207 -0.00001 -0.00016 0.00003 -0.00014 2.08194 R4 4.07632 -0.01454 0.00000 0.00000 0.00000 4.07631 R5 2.87928 -0.00014 -0.00024 0.00010 -0.00014 2.87915 R6 2.12811 -0.00011 -0.00017 -0.00024 -0.00041 2.12770 R7 2.12125 -0.00047 -0.00012 0.00016 0.00003 2.12128 R8 2.82115 0.00002 -0.00024 0.00023 -0.00001 2.82114 R9 2.12758 -0.00014 -0.00035 -0.00012 -0.00047 2.12711 R10 2.12099 -0.00043 0.00001 0.00002 0.00003 2.12102 R11 2.66429 0.00009 0.00005 0.00028 0.00033 2.66462 R12 2.08370 0.00002 -0.00009 -0.00001 -0.00010 2.08360 R13 3.96842 -0.01334 0.00000 0.00000 0.00000 3.96843 R14 2.61423 0.00009 -0.00011 -0.00013 -0.00025 2.61398 R15 2.07931 -0.00006 -0.00009 -0.00006 -0.00015 2.07916 R16 2.07954 -0.00006 -0.00007 -0.00009 -0.00016 2.07938 R17 4.28777 -0.00073 -0.00403 0.00357 -0.00046 4.28731 R18 4.32066 -0.00058 -0.00471 0.00158 -0.00314 4.31752 R19 2.81629 -0.00013 -0.00002 -0.00034 -0.00036 2.81593 R20 2.65968 -0.00013 0.00003 -0.00002 0.00002 2.65970 R21 2.30713 -0.00008 0.00002 0.00004 0.00006 2.30719 R22 2.69296 0.00031 0.00013 0.00018 0.00030 2.69326 R23 2.06859 0.00016 -0.00008 0.00010 0.00002 2.06861 R24 2.80787 0.00001 -0.00005 -0.00002 -0.00006 2.80781 R25 2.06516 0.00007 -0.00001 0.00012 0.00011 2.06527 R26 2.66350 -0.00010 0.00010 0.00007 0.00018 2.66368 R27 2.30736 -0.00001 -0.00002 0.00014 0.00012 2.30748 A1 2.07906 -0.00004 -0.00032 -0.00002 -0.00033 2.07873 A2 2.03330 0.00009 0.00042 0.00052 0.00093 2.03423 A3 2.08981 -0.00005 0.00036 -0.00017 0.00018 2.09000 A4 1.97784 -0.00003 0.00005 0.00022 0.00028 1.97812 A5 1.87961 0.00053 -0.00003 0.00035 0.00032 1.87993 A6 1.92130 -0.00079 -0.00100 -0.00154 -0.00255 1.91875 A7 1.90472 -0.00034 -0.00043 0.00013 -0.00031 1.90441 A8 1.91936 0.00051 0.00032 -0.00026 0.00006 1.91943 A9 1.85657 0.00014 0.00116 0.00121 0.00237 1.85894 A10 1.97730 0.00020 0.00003 0.00043 0.00045 1.97775 A11 1.90492 -0.00032 -0.00046 -0.00008 -0.00055 1.90437 A12 1.91851 0.00022 0.00046 -0.00052 -0.00005 1.91847 A13 1.88007 0.00031 0.00000 0.00045 0.00045 1.88052 A14 1.92039 -0.00067 -0.00079 -0.00083 -0.00163 1.91877 A15 1.85841 0.00026 0.00081 0.00060 0.00141 1.85982 A16 2.07208 -0.00009 -0.00039 -0.00034 -0.00073 2.07136 A17 2.02814 0.00011 0.00032 0.00051 0.00083 2.02897 A18 2.08340 -0.00001 0.00002 -0.00039 -0.00037 2.08303 A19 2.05845 -0.00009 0.00010 0.00016 0.00027 2.05873 A20 2.10074 -0.00007 -0.00033 -0.00044 -0.00077 2.09997 A21 2.11372 0.00016 0.00024 0.00046 0.00070 2.11442 A22 2.05935 0.00008 -0.00016 0.00049 0.00034 2.05969 A23 2.10147 -0.00014 -0.00025 -0.00054 -0.00079 2.10068 A24 2.11269 0.00008 0.00027 0.00031 0.00058 2.11326 A25 1.74261 -0.00235 0.00179 0.00099 0.00277 1.74537 A26 1.73622 -0.00241 0.00189 0.00104 0.00293 1.73915 A27 1.90660 0.00018 0.00007 0.00007 0.00014 1.90673 A28 2.34873 -0.00007 0.00011 -0.00011 -0.00001 2.34872 A29 2.02785 -0.00010 -0.00017 0.00005 -0.00012 2.02773 A30 1.85983 -0.00015 -0.00008 -0.00009 -0.00015 1.85968 A31 2.08969 -0.00013 0.00051 -0.00072 -0.00019 2.08951 A32 2.17065 0.00020 -0.00065 0.00014 -0.00050 2.17014 A33 1.86500 -0.00003 0.00006 0.00014 0.00020 1.86520 A34 2.17982 0.00004 0.00012 -0.00010 0.00003 2.17984 A35 2.09909 -0.00010 0.00084 -0.00051 0.00033 2.09943 A36 1.90609 0.00003 -0.00002 -0.00024 -0.00026 1.90583 A37 2.35215 0.00004 0.00024 0.00016 0.00039 2.35254 A38 2.02494 -0.00007 -0.00021 0.00008 -0.00013 2.02480 A39 1.88712 -0.00002 -0.00003 0.00011 0.00010 1.88722 A40 1.77220 -0.00094 -0.00080 -0.00120 -0.00199 1.77021 A41 1.80269 -0.00101 -0.00073 -0.00163 -0.00237 1.80033 D1 -0.59862 -0.00002 -0.00057 0.00149 0.00092 -0.59770 D2 1.50989 -0.00010 -0.00111 0.00203 0.00092 1.51081 D3 -2.75614 -0.00006 -0.00028 0.00285 0.00257 -2.75357 D4 2.96515 -0.00002 -0.00178 0.00070 -0.00107 2.96408 D5 -1.20952 -0.00010 -0.00231 0.00124 -0.00107 -1.21059 D6 0.80763 -0.00005 -0.00148 0.00206 0.00058 0.80821 D7 0.62663 -0.00004 0.00085 -0.00123 -0.00038 0.62625 D8 -2.66242 0.00003 -0.00018 0.00079 0.00061 -2.66181 D9 -2.95096 -0.00001 0.00210 -0.00025 0.00185 -2.94911 D10 0.04317 0.00006 0.00107 0.00177 0.00284 0.04601 D11 -0.00908 0.00010 -0.00013 -0.00066 -0.00079 -0.00987 D12 2.08555 0.00041 -0.00044 0.00013 -0.00032 2.08524 D13 -2.16543 0.00066 0.00053 0.00051 0.00104 -2.16439 D14 -2.10334 -0.00031 0.00018 -0.00133 -0.00116 -2.10450 D15 -0.00871 0.00000 -0.00013 -0.00055 -0.00068 -0.00939 D16 2.02349 0.00025 0.00084 -0.00017 0.00067 2.02416 D17 2.14951 -0.00057 -0.00115 -0.00272 -0.00388 2.14563 D18 -2.03905 -0.00026 -0.00147 -0.00193 -0.00340 -2.04245 D19 -0.00685 -0.00001 -0.00049 -0.00155 -0.00205 -0.00890 D20 0.61349 -0.00116 -0.00037 -0.00203 -0.00240 0.61109 D21 -1.57770 -0.00092 0.00004 -0.00103 -0.00100 -1.57870 D22 2.64513 -0.00086 -0.00028 -0.00173 -0.00202 2.64311 D23 0.61511 -0.00008 0.00047 -0.00026 0.00021 0.61532 D24 -2.99331 -0.00005 0.00038 -0.00084 -0.00046 -2.99377 D25 -1.49363 -0.00003 0.00105 -0.00074 0.00031 -1.49332 D26 1.18114 0.00001 0.00096 -0.00132 -0.00036 1.18078 D27 2.77044 -0.00015 0.00051 -0.00126 -0.00075 2.76968 D28 -0.83799 -0.00012 0.00042 -0.00184 -0.00142 -0.83941 D29 1.61962 0.00065 -0.00175 -0.00125 -0.00298 1.61664 D30 -0.56964 0.00071 -0.00155 -0.00085 -0.00238 -0.57202 D31 -2.60238 0.00054 -0.00159 -0.00128 -0.00286 -2.60523 D32 -0.64295 0.00008 -0.00022 0.00058 0.00036 -0.64259 D33 2.65048 0.00005 -0.00043 -0.00079 -0.00122 2.64926 D34 2.98042 0.00002 -0.00021 0.00094 0.00073 2.98115 D35 -0.00933 -0.00001 -0.00042 -0.00043 -0.00085 -0.01018 D36 0.00876 0.00007 -0.00042 0.00030 -0.00012 0.00863 D37 -2.98438 0.00002 0.00066 -0.00166 -0.00100 -2.98538 D38 2.99733 0.00008 -0.00025 0.00160 0.00134 2.99866 D39 0.00419 0.00003 0.00082 -0.00036 0.00046 0.00465 D40 0.29258 -0.00059 0.00085 0.00288 0.00374 0.29632 D41 -0.32095 0.00056 0.00264 0.00252 0.00515 -0.31580 D42 0.01230 0.00002 -0.00023 -0.00011 -0.00035 0.01195 D43 2.59540 -0.00004 -0.00075 -0.00105 -0.00180 2.59360 D44 -3.12450 -0.00003 -0.00049 -0.00242 -0.00291 -3.12741 D45 -0.54140 -0.00008 -0.00101 -0.00336 -0.00437 -0.54577 D46 -0.01610 -0.00002 0.00122 -0.00002 0.00120 -0.01490 D47 3.12169 0.00002 0.00143 0.00181 0.00324 3.12492 D48 -0.00373 -0.00002 -0.00079 0.00019 -0.00060 -0.00432 D49 2.58968 -0.00023 0.00133 -0.00080 0.00052 2.59020 D50 -2.55397 0.00019 -0.00075 0.00154 0.00081 -2.55317 D51 0.03944 -0.00002 0.00136 0.00055 0.00192 0.04136 D52 2.48856 -0.00056 -0.00250 -0.00211 -0.00460 2.48396 D53 -1.31588 -0.00078 -0.00279 -0.00337 -0.00618 -1.32206 D54 -0.00597 0.00001 0.00157 -0.00021 0.00136 -0.00462 D55 3.13318 -0.00006 0.00083 -0.00117 -0.00034 3.13285 D56 -2.62983 0.00015 -0.00016 0.00058 0.00041 -2.62941 D57 0.50933 0.00009 -0.00090 -0.00038 -0.00128 0.50805 D58 1.30868 0.00065 -0.00106 -0.00162 -0.00267 1.30601 D59 -2.44855 0.00045 0.00105 -0.00253 -0.00147 -2.45002 D60 0.01374 0.00000 -0.00172 0.00014 -0.00158 0.01216 D61 -3.12593 0.00006 -0.00114 0.00090 -0.00024 -3.12618 Item Value Threshold Converged? Maximum Force 0.000354 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.009146 0.001800 NO RMS Displacement 0.002658 0.001200 NO Predicted change in Energy=-4.760649D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.072254 -1.316494 -0.052638 2 6 0 -1.282855 -0.725518 -0.245261 3 6 0 -1.281555 0.798047 -0.251512 4 6 0 0.074665 1.388629 -0.050060 5 6 0 1.190215 0.725591 -0.601589 6 6 0 1.189885 -0.657660 -0.597234 7 1 0 0.114414 -2.401535 0.133589 8 1 0 -1.682156 -1.097921 -1.229942 9 1 0 -1.670847 1.162868 -1.242661 10 1 0 0.113980 2.480456 0.098519 11 1 0 2.087376 1.293562 -0.889773 12 1 0 2.088816 -1.226821 -0.877892 13 1 0 -1.982078 -1.105146 0.546606 14 1 0 -1.987286 1.184271 0.531139 15 6 0 1.702203 1.214073 2.231090 16 6 0 0.301994 0.789019 1.949638 17 6 0 0.295929 -0.635812 1.981985 18 6 0 1.687397 -1.066325 2.275517 19 8 0 2.506570 0.072942 2.409224 20 1 0 -0.532196 1.417670 2.277059 21 1 0 -0.549922 -1.250382 2.300190 22 8 0 2.241604 -2.144533 2.421533 23 8 0 2.265817 2.292053 2.335591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490864 0.000000 3 C 2.518657 1.523579 0.000000 4 C 2.705125 2.520036 1.492884 0.000000 5 C 2.391922 2.889422 2.497489 1.410055 0.000000 6 C 1.407035 2.498586 2.889052 2.393828 1.383257 7 H 1.101714 2.214705 3.512031 3.794819 3.387735 8 H 2.124093 1.125931 2.170829 3.265190 3.459846 9 H 3.256039 2.170564 1.125619 2.126047 2.964433 10 H 3.800186 3.513916 2.213716 1.102592 2.174394 11 H 3.402044 3.981273 3.464479 2.182925 1.100245 12 H 2.180736 3.466942 3.981437 3.403334 2.166965 13 H 2.150358 1.122535 2.179419 3.287114 3.838410 14 H 3.291857 2.178604 1.122394 2.152022 3.404406 15 C 3.778348 4.336462 3.903742 2.807667 2.919729 16 C 2.914631 3.102120 2.711599 2.100000 2.702170 17 C 2.157093 2.731525 3.087542 2.876895 3.054181 18 C 2.844570 3.910609 4.321624 3.746466 3.425769 19 O 3.730575 4.695058 4.685636 3.700441 3.350184 20 H 3.642595 3.393942 2.709086 2.405121 3.425244 21 H 2.434599 2.700369 3.352988 3.588615 3.918274 22 O 3.393119 4.641897 5.311930 4.825726 4.299104 23 O 4.851492 5.325374 4.637780 3.362834 3.498250 6 7 8 9 10 6 C 0.000000 7 H 2.175280 0.000000 8 H 2.973679 2.605051 0.000000 9 H 3.451766 4.217368 2.260853 0.000000 10 H 3.389604 4.882117 4.218494 2.592375 0.000000 11 H 2.167565 4.312029 4.477083 3.777017 2.505940 12 H 1.100359 2.510241 3.789562 4.469758 4.312454 13 H 3.401465 2.499298 1.801702 2.905551 4.177413 14 H 3.841921 4.175308 2.898777 1.801932 2.506507 15 C 3.430054 4.471377 5.364507 4.842213 2.945172 16 C 3.060684 3.675984 4.196084 3.771291 2.514548 17 C 2.729836 2.562674 3.800373 4.183515 3.645775 18 C 2.944014 2.974041 4.862419 5.350203 4.449114 19 O 3.362473 4.126011 5.670967 5.654645 4.106089 20 H 3.941335 4.427065 4.466504 3.708083 2.508605 21 H 3.431226 2.541782 3.710394 4.430805 4.382610 22 O 3.525601 3.134594 5.461187 6.298610 5.595865 23 O 4.296498 5.613121 6.308045 5.438407 3.109725 11 12 13 14 15 11 H 0.000000 12 H 2.520411 0.000000 13 H 4.937352 4.314647 0.000000 14 H 4.316690 4.940986 2.289475 0.000000 15 C 3.145547 3.971549 4.667996 4.062395 0.000000 16 C 3.391815 3.905287 3.282277 2.721979 1.490125 17 C 3.895993 3.426753 2.733112 3.260479 2.337035 18 C 3.968389 3.182905 4.056561 4.648799 2.280879 19 O 3.542459 3.559358 5.000520 4.995698 1.407451 20 H 4.111738 4.880241 3.385443 2.284732 2.244127 21 H 4.858277 4.130823 2.268748 3.335130 3.339219 22 O 4.775880 3.428082 4.736578 5.704213 3.406972 23 O 3.381094 4.768677 5.725910 4.751012 1.220911 16 17 18 19 20 16 C 0.000000 17 C 1.425210 0.000000 18 C 2.338341 1.485828 0.000000 19 O 2.363078 2.360466 1.409558 0.000000 20 H 1.094660 2.233752 3.331190 3.325637 0.000000 21 H 2.237812 1.092893 2.245013 3.332450 2.668211 22 O 3.548309 2.501019 1.221065 2.233284 4.517093 23 O 2.502933 3.546532 3.408355 2.233347 2.932039 21 22 23 21 H 0.000000 22 O 2.933744 0.000000 23 O 4.525316 4.437485 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 -1.317522 1.349242 0.293667 2 6 0 -2.411904 0.752280 -0.524036 3 6 0 -2.392155 -0.771099 -0.538767 4 6 0 -1.272821 -1.355275 0.257808 5 6 0 -0.871023 -0.701602 1.440824 6 6 0 -0.889269 0.681454 1.455736 7 1 0 -1.173707 2.437873 0.204364 8 1 0 -3.391408 1.104177 -0.094545 9 1 0 -3.357804 -1.156390 -0.107385 10 1 0 -1.124226 -2.443833 0.164694 11 1 0 -0.422501 -1.273762 2.266657 12 1 0 -0.451529 1.246350 2.292436 13 1 0 -2.363936 1.146574 -1.573948 14 1 0 -2.343625 -1.142697 -1.596750 15 6 0 1.482739 -1.132265 -0.232243 16 6 0 0.278550 -0.715261 -1.004583 17 6 0 0.275141 0.709920 -1.013139 18 6 0 1.468504 1.148538 -0.244253 19 8 0 2.164914 0.013540 0.217963 20 1 0 -0.079311 -1.338589 -1.830221 21 1 0 -0.116423 1.329356 -1.823935 22 8 0 1.950354 2.230375 0.053150 23 8 0 1.975110 -2.206997 0.072954 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2569958 0.8513865 0.6479922 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.0249518461 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.523873284726E-01 A.U. after 12 cycles Convg = 0.7404D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001465895 0.004980823 0.014803531 2 6 -0.000051785 -0.000055675 -0.000141155 3 6 -0.000049169 0.000039974 -0.000126986 4 6 0.001257124 -0.003987123 0.013482325 5 6 0.000161011 -0.000037880 -0.000064879 6 6 0.000145302 0.000008854 -0.000092426 7 1 0.000037776 -0.000013913 -0.000000034 8 1 -0.000009954 -0.000021038 0.000056491 9 1 0.000001787 0.000021406 0.000034532 10 1 0.000010921 0.000025073 -0.000007235 11 1 -0.000010747 0.000020951 0.000015178 12 1 -0.000010247 -0.000037929 0.000021728 13 1 0.000079911 0.000077141 -0.000017258 14 1 0.000132023 -0.000033757 0.000021831 15 6 0.000061512 -0.000068689 -0.000000546 16 6 -0.001520747 0.004049751 -0.013490915 17 6 -0.001665774 -0.005018609 -0.014874340 18 6 0.000053130 0.000027082 0.000153536 19 8 -0.000013971 -0.000017420 -0.000011779 20 1 -0.000014220 0.000077956 0.000075285 21 1 0.000025550 -0.000108650 0.000213425 22 8 -0.000055718 0.000155446 -0.000068214 23 8 -0.000029610 -0.000083776 0.000017905 ------------------------------------------------------------------- Cartesian Forces: Max 0.014874340 RMS 0.003602683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.014500297 RMS 0.001792691 Search for a local minimum. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 DE= -5.23D-06 DEPred=-4.76D-06 R= 1.10D+00 SS= 1.41D+00 RLast= 1.80D-02 DXNew= 2.1563D+00 5.3998D-02 Trust test= 1.10D+00 RLast= 1.80D-02 DXMaxT set to 1.28D+00 ITU= 1 1 1 1 1 1 1 1 0 1 1 0 1 1 0 0 Eigenvalues --- 0.00573 0.00758 0.01060 0.01230 0.01849 Eigenvalues --- 0.01851 0.01911 0.02115 0.02197 0.02376 Eigenvalues --- 0.02399 0.03201 0.03679 0.03961 0.04233 Eigenvalues --- 0.04513 0.04676 0.04908 0.05603 0.05663 Eigenvalues --- 0.07259 0.07448 0.08313 0.11482 0.12226 Eigenvalues --- 0.13960 0.14317 0.15613 0.15759 0.16222 Eigenvalues --- 0.16358 0.19535 0.21174 0.21960 0.24025 Eigenvalues --- 0.24893 0.25019 0.25871 0.28226 0.30190 Eigenvalues --- 0.30808 0.31030 0.31139 0.32524 0.33182 Eigenvalues --- 0.33571 0.33591 0.33668 0.33684 0.33897 Eigenvalues --- 0.35819 0.38382 0.42828 0.43002 0.44731 Eigenvalues --- 0.46807 0.51200 0.52318 0.67450 0.97126 Eigenvalues --- 1.072531000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.37729101D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.11887 -0.05068 -0.12448 0.00661 0.04968 Iteration 1 RMS(Cart)= 0.00062689 RMS(Int)= 0.00000184 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000179 Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81732 0.00013 -0.00008 -0.00013 -0.00021 2.81712 R2 2.65891 0.00015 0.00019 0.00026 0.00045 2.65936 R3 2.08194 0.00002 -0.00001 -0.00002 -0.00003 2.08190 R4 4.07631 -0.01450 0.00000 0.00000 0.00000 4.07632 R5 2.87915 -0.00006 0.00003 -0.00010 -0.00007 2.87908 R6 2.12770 -0.00004 -0.00014 -0.00011 -0.00025 2.12745 R7 2.12128 -0.00048 -0.00008 -0.00006 -0.00013 2.12115 R8 2.82114 -0.00002 -0.00008 -0.00032 -0.00039 2.82075 R9 2.12711 -0.00002 -0.00014 -0.00008 -0.00022 2.12689 R10 2.12102 -0.00051 -0.00008 -0.00001 -0.00009 2.12093 R11 2.66462 0.00012 0.00017 0.00039 0.00056 2.66518 R12 2.08360 0.00002 -0.00001 -0.00002 -0.00003 2.08357 R13 3.96843 -0.01341 0.00000 0.00000 0.00000 3.96842 R14 2.61398 0.00000 -0.00009 -0.00015 -0.00025 2.61373 R15 2.07916 0.00000 -0.00007 0.00001 -0.00005 2.07911 R16 2.07938 0.00001 -0.00006 0.00003 -0.00004 2.07934 R17 4.28731 -0.00073 -0.00115 0.00329 0.00213 4.28945 R18 4.31752 -0.00056 -0.00137 0.00257 0.00120 4.31872 R19 2.81593 0.00003 -0.00005 0.00010 0.00004 2.81597 R20 2.65970 -0.00013 0.00000 -0.00017 -0.00016 2.65954 R21 2.30719 -0.00009 0.00003 -0.00005 -0.00002 2.30717 R22 2.69326 0.00024 0.00027 0.00017 0.00043 2.69369 R23 2.06861 0.00021 0.00004 0.00005 0.00009 2.06870 R24 2.80781 0.00000 -0.00002 0.00000 -0.00003 2.80778 R25 2.06527 0.00006 0.00003 0.00012 0.00015 2.06541 R26 2.66368 -0.00015 0.00005 -0.00020 -0.00015 2.66353 R27 2.30748 -0.00017 0.00003 -0.00013 -0.00010 2.30737 A1 2.07873 0.00009 -0.00020 -0.00003 -0.00023 2.07849 A2 2.03423 0.00000 0.00025 0.00023 0.00048 2.03471 A3 2.09000 -0.00010 -0.00010 -0.00018 -0.00028 2.08972 A4 1.97812 -0.00012 0.00006 -0.00006 0.00000 1.97812 A5 1.87993 0.00053 0.00011 0.00023 0.00033 1.88026 A6 1.91875 -0.00060 -0.00055 -0.00007 -0.00063 1.91813 A7 1.90441 -0.00028 -0.00012 0.00044 0.00032 1.90473 A8 1.91943 0.00045 -0.00002 -0.00051 -0.00053 1.91890 A9 1.85894 0.00003 0.00057 0.00000 0.00056 1.85950 A10 1.97775 0.00009 0.00008 -0.00011 -0.00004 1.97772 A11 1.90437 -0.00024 -0.00013 0.00048 0.00036 1.90473 A12 1.91847 0.00030 0.00009 -0.00031 -0.00022 1.91825 A13 1.88052 0.00033 0.00016 0.00022 0.00037 1.88089 A14 1.91877 -0.00064 -0.00063 -0.00043 -0.00106 1.91770 A15 1.85982 0.00017 0.00046 0.00020 0.00066 1.86048 A16 2.07136 0.00008 -0.00017 -0.00003 -0.00020 2.07115 A17 2.02897 -0.00003 0.00024 0.00011 0.00035 2.02932 A18 2.08303 -0.00004 -0.00009 -0.00005 -0.00013 2.08290 A19 2.05873 -0.00009 0.00004 -0.00011 -0.00007 2.05866 A20 2.09997 0.00001 -0.00022 -0.00019 -0.00041 2.09956 A21 2.11442 0.00007 0.00027 0.00021 0.00048 2.11490 A22 2.05969 -0.00002 0.00006 -0.00026 -0.00019 2.05950 A23 2.10068 -0.00003 -0.00023 -0.00023 -0.00046 2.10022 A24 2.11326 0.00005 0.00028 0.00033 0.00061 2.11387 A25 1.74537 -0.00241 0.00093 0.00062 0.00155 1.74692 A26 1.73915 -0.00253 0.00102 0.00034 0.00136 1.74051 A27 1.90673 0.00012 0.00001 0.00024 0.00024 1.90697 A28 2.34872 -0.00004 0.00000 -0.00005 -0.00005 2.34867 A29 2.02773 -0.00008 -0.00001 -0.00019 -0.00019 2.02754 A30 1.85968 -0.00011 0.00000 -0.00018 -0.00018 1.85950 A31 2.08951 -0.00008 -0.00005 -0.00034 -0.00038 2.08912 A32 2.17014 0.00010 -0.00034 0.00009 -0.00025 2.16990 A33 1.86520 -0.00009 -0.00005 -0.00012 -0.00017 1.86503 A34 2.17984 0.00010 -0.00029 0.00043 0.00014 2.17998 A35 2.09943 -0.00014 -0.00024 -0.00046 -0.00069 2.09874 A36 1.90583 0.00012 0.00001 0.00026 0.00027 1.90610 A37 2.35254 -0.00005 0.00003 -0.00006 -0.00003 2.35251 A38 2.02480 -0.00008 -0.00004 -0.00020 -0.00023 2.02457 A39 1.88722 -0.00004 0.00004 -0.00020 -0.00016 1.88706 A40 1.77021 -0.00074 -0.00051 -0.00101 -0.00152 1.76869 A41 1.80033 -0.00092 -0.00055 -0.00179 -0.00234 1.79799 D1 -0.59770 -0.00003 -0.00013 -0.00045 -0.00058 -0.59828 D2 1.51081 -0.00009 -0.00017 0.00022 0.00006 1.51087 D3 -2.75357 -0.00007 0.00028 0.00031 0.00058 -2.75299 D4 2.96408 0.00001 0.00003 -0.00047 -0.00044 2.96364 D5 -1.21059 -0.00005 -0.00001 0.00021 0.00020 -1.21039 D6 0.80821 -0.00003 0.00043 0.00029 0.00072 0.80893 D7 0.62625 -0.00001 0.00013 0.00070 0.00082 0.62708 D8 -2.66181 0.00001 0.00098 -0.00047 0.00052 -2.66129 D9 -2.94911 -0.00003 0.00006 0.00081 0.00087 -2.94824 D10 0.04601 -0.00001 0.00091 -0.00035 0.00056 0.04657 D11 -0.00987 0.00006 0.00006 -0.00023 -0.00018 -0.01004 D12 2.08524 0.00037 0.00022 0.00030 0.00052 2.08576 D13 -2.16439 0.00061 0.00075 0.00065 0.00140 -2.16299 D14 -2.10450 -0.00034 -0.00004 -0.00079 -0.00082 -2.10532 D15 -0.00939 -0.00003 0.00013 -0.00025 -0.00013 -0.00952 D16 2.02416 0.00021 0.00066 0.00009 0.00075 2.02491 D17 2.14563 -0.00047 -0.00064 -0.00075 -0.00139 2.14424 D18 -2.04245 -0.00016 -0.00048 -0.00022 -0.00069 -2.04314 D19 -0.00890 0.00008 0.00006 0.00013 0.00019 -0.00871 D20 0.61109 -0.00120 0.00014 -0.00096 -0.00082 0.61027 D21 -1.57870 -0.00094 0.00047 -0.00048 -0.00002 -1.57871 D22 2.64311 -0.00086 0.00030 -0.00074 -0.00044 2.64268 D23 0.61532 -0.00004 0.00003 0.00062 0.00065 0.61597 D24 -2.99377 0.00000 -0.00002 0.00067 0.00065 -2.99312 D25 -1.49332 -0.00002 0.00003 -0.00006 -0.00003 -1.49335 D26 1.18078 0.00001 -0.00002 -0.00001 -0.00003 1.18074 D27 2.76968 -0.00007 -0.00027 -0.00019 -0.00046 2.76922 D28 -0.83941 -0.00003 -0.00033 -0.00014 -0.00046 -0.83987 D29 1.61664 0.00064 -0.00041 -0.00008 -0.00050 1.61614 D30 -0.57202 0.00077 -0.00013 0.00058 0.00045 -0.57158 D31 -2.60523 0.00061 -0.00025 0.00044 0.00019 -2.60505 D32 -0.64259 0.00002 -0.00003 -0.00035 -0.00039 -0.64298 D33 2.64926 0.00004 -0.00074 0.00032 -0.00042 2.64884 D34 2.98115 -0.00002 -0.00007 -0.00045 -0.00051 2.98064 D35 -0.01018 0.00000 -0.00078 0.00023 -0.00055 -0.01073 D36 0.00863 0.00003 -0.00004 -0.00032 -0.00037 0.00827 D37 -2.98538 0.00002 -0.00086 0.00090 0.00004 -2.98534 D38 2.99866 0.00001 0.00063 -0.00104 -0.00041 2.99825 D39 0.00465 0.00000 -0.00019 0.00018 -0.00001 0.00464 D40 0.29632 -0.00069 -0.00051 0.00054 0.00003 0.29636 D41 -0.31580 0.00048 0.00055 -0.00040 0.00015 -0.31565 D42 0.01195 0.00001 -0.00071 0.00080 0.00009 0.01205 D43 2.59360 -0.00010 -0.00139 0.00019 -0.00120 2.59239 D44 -3.12741 0.00005 -0.00034 0.00109 0.00076 -3.12665 D45 -0.54577 -0.00006 -0.00102 0.00048 -0.00054 -0.54631 D46 -0.01490 -0.00004 0.00078 -0.00048 0.00030 -0.01460 D47 3.12492 -0.00007 0.00048 -0.00071 -0.00023 3.12469 D48 -0.00432 0.00002 0.00036 -0.00078 -0.00042 -0.00475 D49 2.59020 -0.00027 -0.00072 -0.00124 -0.00196 2.58824 D50 -2.55317 0.00021 0.00095 0.00006 0.00100 -2.55216 D51 0.04136 -0.00007 -0.00013 -0.00041 -0.00054 0.04082 D52 2.48396 -0.00041 0.00012 0.00023 0.00035 2.48431 D53 -1.32206 -0.00063 -0.00055 -0.00063 -0.00118 -1.32324 D54 -0.00462 -0.00004 0.00010 0.00052 0.00063 -0.00399 D55 3.13285 -0.00003 0.00046 0.00141 0.00187 3.13472 D56 -2.62941 0.00014 0.00115 0.00063 0.00178 -2.62763 D57 0.50805 0.00015 0.00151 0.00152 0.00302 0.51108 D58 1.30601 0.00066 0.00073 0.00059 0.00132 1.30733 D59 -2.45002 0.00037 -0.00043 0.00021 -0.00022 -2.45023 D60 0.01216 0.00005 -0.00055 -0.00002 -0.00057 0.01159 D61 -3.12618 0.00004 -0.00083 -0.00072 -0.00155 -3.12773 Item Value Threshold Converged? Maximum Force 0.000183 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.003861 0.001800 NO RMS Displacement 0.000627 0.001200 YES Predicted change in Energy=-1.121443D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.072229 -1.316339 -0.052479 2 6 0 -1.282732 -0.725541 -0.245829 3 6 0 -1.281544 0.797986 -0.252381 4 6 0 0.074334 1.388578 -0.050207 5 6 0 1.190242 0.725565 -0.601800 6 6 0 1.189982 -0.657556 -0.597503 7 1 0 0.114882 -2.401224 0.134437 8 1 0 -1.682101 -1.098464 -1.230136 9 1 0 -1.670834 1.162924 -1.243355 10 1 0 0.113834 2.480319 0.098851 11 1 0 2.087133 1.294030 -0.889747 12 1 0 2.088631 -1.227225 -0.877958 13 1 0 -1.981422 -1.104483 0.546738 14 1 0 -1.986592 1.184067 0.530888 15 6 0 1.702106 1.213849 2.230984 16 6 0 0.301750 0.789187 1.949546 17 6 0 0.295460 -0.635864 1.982262 18 6 0 1.687027 -1.066286 2.275388 19 8 0 2.506334 0.072758 2.409333 20 1 0 -0.532047 1.417884 2.278037 21 1 0 -0.549884 -1.250352 2.302233 22 8 0 2.241551 -2.144471 2.419904 23 8 0 2.265883 2.291692 2.335911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490754 0.000000 3 C 2.518537 1.523541 0.000000 4 C 2.704919 2.519801 1.492675 0.000000 5 C 2.391877 2.889295 2.497412 1.410352 0.000000 6 C 1.407273 2.498522 2.888971 2.393923 1.383127 7 H 1.101696 2.214913 3.512062 3.794514 3.387515 8 H 2.124151 1.125800 2.170938 3.265375 3.460093 9 H 3.256255 2.170710 1.125503 2.126061 2.964563 10 H 3.799900 3.513792 2.213750 1.102577 2.174564 11 H 3.402188 3.981117 3.464142 2.182917 1.100218 12 H 2.180650 3.466607 3.981320 3.403673 2.167200 13 H 2.149751 1.122465 2.178946 3.286005 3.837664 14 H 3.291063 2.178374 1.122347 2.151026 3.403746 15 C 3.777903 4.336484 3.904127 2.807847 2.919775 16 C 2.914451 3.102364 2.712081 2.100000 2.702375 17 C 2.157093 2.731872 3.088121 2.877185 3.054750 18 C 2.844128 3.910513 4.321752 3.746402 3.425746 19 O 3.730278 4.695124 4.686010 3.700721 3.350399 20 H 3.643135 3.395246 2.710910 2.406091 3.426229 21 H 2.436401 2.702798 3.355155 3.589926 3.919910 22 O 3.391819 4.641128 5.311436 4.825009 4.298028 23 O 4.851228 5.325575 4.638389 3.363341 3.498558 6 7 8 9 10 6 C 0.000000 7 H 2.175306 0.000000 8 H 2.973799 2.605453 0.000000 9 H 3.451889 4.217848 2.261455 0.000000 10 H 3.389581 4.881673 4.218918 2.592698 0.000000 11 H 2.167712 4.312034 4.477389 3.776843 2.505697 12 H 1.100340 2.509762 3.789331 4.469889 4.312756 13 H 3.401005 2.499204 1.801918 2.905517 4.176302 14 H 3.841284 4.174648 2.898943 1.802246 2.505736 15 C 3.429980 4.470296 5.364605 4.842556 2.944918 16 C 3.060961 3.675360 4.196340 3.771656 2.514023 17 C 2.730536 2.561945 3.800558 4.184084 3.645657 18 C 2.944082 2.972772 4.862176 5.350342 4.448669 19 O 3.362618 4.124898 5.671020 5.655026 4.105938 20 H 3.942279 4.427090 4.467874 3.709722 2.508940 21 H 3.433221 2.542786 3.712494 4.433015 4.383299 22 O 3.524409 3.132412 5.460033 6.298023 5.594922 23 O 4.296574 5.612198 6.308441 5.439026 3.109877 11 12 13 14 15 11 H 0.000000 12 H 2.521283 0.000000 13 H 4.936547 4.313949 0.000000 14 H 4.315731 4.940306 2.288611 0.000000 15 C 3.145415 3.971620 4.666875 4.061737 0.000000 16 C 3.391761 3.905591 3.281270 2.721219 1.490148 17 C 3.896539 3.427248 2.732128 3.259816 2.337082 18 C 3.968533 3.182888 4.055516 4.647886 2.280617 19 O 3.542762 3.559594 4.999511 4.994992 1.407366 20 H 4.112214 4.881072 3.385324 2.285366 2.243944 21 H 4.859678 4.132301 2.269877 3.335894 3.338984 22 O 4.775031 3.426459 4.735380 5.703047 3.406612 23 O 3.381147 4.768978 5.724923 4.750630 1.220902 16 17 18 19 20 16 C 0.000000 17 C 1.425440 0.000000 18 C 2.338364 1.485815 0.000000 19 O 2.363231 2.360614 1.409477 0.000000 20 H 1.094707 2.233860 3.330975 3.325411 0.000000 21 H 2.238166 1.092970 2.244632 3.332050 2.668405 22 O 3.548297 2.500939 1.221010 2.233008 4.517007 23 O 2.502922 3.546578 3.408043 2.233131 2.931775 21 22 23 21 H 0.000000 22 O 2.933497 0.000000 23 O 4.525014 4.437025 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 -1.317370 1.349003 0.293083 2 6 0 -2.412044 0.751944 -0.523959 3 6 0 -2.392450 -0.771404 -0.538245 4 6 0 -1.272865 -1.355319 0.257779 5 6 0 -0.871003 -0.701398 1.440989 6 6 0 -0.889361 0.681530 1.455710 7 1 0 -1.172809 2.437487 0.203421 8 1 0 -3.391406 1.104368 -0.094922 9 1 0 -3.357974 -1.156807 -0.106983 10 1 0 -1.123702 -2.443785 0.164683 11 1 0 -0.422515 -1.273841 2.266607 12 1 0 -0.451801 1.247144 2.291995 13 1 0 -2.363149 1.145361 -1.574082 14 1 0 -2.342889 -1.143055 -1.596111 15 6 0 1.482905 -1.131989 -0.231970 16 6 0 0.278651 -0.715640 -1.004604 17 6 0 0.275210 0.709766 -1.013865 18 6 0 1.468264 1.148545 -0.244619 19 8 0 2.164997 0.013930 0.217806 20 1 0 -0.078065 -1.339189 -1.830634 21 1 0 -0.114748 1.328959 -1.825725 22 8 0 1.949174 2.230432 0.053897 23 8 0 1.975760 -2.206471 0.073291 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2570853 0.8513830 0.6480415 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.0295209041 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.523886823158E-01 A.U. after 11 cycles Convg = 0.6130D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001621274 0.005026268 0.014924390 2 6 -0.000064606 -0.000048654 -0.000034627 3 6 -0.000079911 0.000036464 -0.000016516 4 6 0.001577103 -0.004061983 0.013587911 5 6 0.000066929 0.000023827 -0.000008323 6 6 0.000084448 -0.000008138 -0.000000172 7 1 0.000005037 -0.000029230 -0.000026894 8 1 -0.000033808 -0.000033844 0.000013031 9 1 -0.000025483 0.000028178 0.000003321 10 1 0.000000086 0.000035714 -0.000036530 11 1 0.000011259 -0.000001871 -0.000007137 12 1 0.000011572 -0.000000910 -0.000002900 13 1 -0.000014638 0.000023107 -0.000018953 14 1 0.000007329 -0.000018108 -0.000001446 15 6 0.000029631 0.000005817 0.000051252 16 6 -0.001545659 0.004012211 -0.013591445 17 6 -0.001657987 -0.004992805 -0.014993125 18 6 0.000041339 0.000021267 0.000056135 19 8 -0.000024674 0.000000632 -0.000028161 20 1 -0.000005355 0.000060362 0.000024740 21 1 0.000028036 -0.000053485 0.000115779 22 8 -0.000011976 -0.000012136 -0.000001936 23 8 -0.000019945 -0.000012685 -0.000008396 ------------------------------------------------------------------- Cartesian Forces: Max 0.014993125 RMS 0.003631591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.014673086 RMS 0.001814103 Search for a local minimum. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 DE= -1.35D-06 DEPred=-1.12D-06 R= 1.21D+00 SS= 1.41D+00 RLast= 8.26D-03 DXNew= 2.1563D+00 2.4767D-02 Trust test= 1.21D+00 RLast= 8.26D-03 DXMaxT set to 1.28D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 1 0 1 1 0 0 Eigenvalues --- 0.00561 0.00703 0.01065 0.01252 0.01794 Eigenvalues --- 0.01900 0.01912 0.02128 0.02199 0.02386 Eigenvalues --- 0.02436 0.02851 0.03679 0.04025 0.04106 Eigenvalues --- 0.04657 0.04705 0.05113 0.05597 0.05671 Eigenvalues --- 0.07261 0.07447 0.08365 0.11031 0.12235 Eigenvalues --- 0.13973 0.14335 0.15568 0.15757 0.16209 Eigenvalues --- 0.16313 0.19535 0.21161 0.21514 0.24120 Eigenvalues --- 0.24765 0.25021 0.26050 0.28355 0.30160 Eigenvalues --- 0.30794 0.31031 0.31130 0.32736 0.33299 Eigenvalues --- 0.33579 0.33589 0.33677 0.33699 0.33926 Eigenvalues --- 0.35736 0.39646 0.41556 0.43006 0.44343 Eigenvalues --- 0.47062 0.51792 0.55137 0.66732 0.97267 Eigenvalues --- 1.061511000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.36204764D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.20547 -0.13921 -0.12453 0.02362 0.03465 Iteration 1 RMS(Cart)= 0.00051723 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000052 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81712 0.00021 -0.00012 0.00019 0.00007 2.81719 R2 2.65936 0.00012 0.00017 0.00016 0.00033 2.65969 R3 2.08190 0.00002 0.00000 0.00006 0.00006 2.08196 R4 4.07632 -0.01467 0.00000 0.00000 0.00000 4.07632 R5 2.87908 -0.00001 -0.00001 0.00018 0.00017 2.87924 R6 2.12745 0.00001 -0.00006 0.00000 -0.00006 2.12739 R7 2.12115 -0.00046 -0.00005 0.00008 0.00003 2.12118 R8 2.82075 0.00018 -0.00005 0.00019 0.00014 2.82088 R9 2.12689 0.00002 -0.00005 -0.00001 -0.00006 2.12683 R10 2.12093 -0.00046 -0.00010 0.00005 -0.00005 2.12088 R11 2.66518 0.00000 0.00018 0.00014 0.00032 2.66549 R12 2.08357 0.00003 0.00001 0.00006 0.00007 2.08364 R13 3.96842 -0.01358 0.00000 0.00000 0.00000 3.96842 R14 2.61373 -0.00002 -0.00009 0.00001 -0.00008 2.61365 R15 2.07911 0.00001 -0.00001 0.00000 -0.00002 2.07909 R16 2.07934 0.00001 -0.00001 0.00000 -0.00001 2.07933 R17 4.28945 -0.00075 0.00081 0.00203 0.00284 4.29229 R18 4.31872 -0.00057 0.00024 0.00124 0.00147 4.32019 R19 2.81597 0.00003 0.00000 0.00008 0.00007 2.81604 R20 2.65954 -0.00005 -0.00005 0.00002 -0.00003 2.65950 R21 2.30717 -0.00002 -0.00001 0.00003 0.00002 2.30719 R22 2.69369 0.00019 0.00020 0.00012 0.00032 2.69401 R23 2.06870 0.00019 0.00004 0.00009 0.00012 2.06882 R24 2.80778 0.00003 0.00002 0.00009 0.00011 2.80789 R25 2.06541 0.00005 0.00004 0.00004 0.00009 2.06550 R26 2.66353 -0.00006 -0.00006 0.00004 -0.00002 2.66351 R27 2.30737 0.00001 -0.00002 0.00005 0.00002 2.30740 A1 2.07849 0.00009 0.00000 0.00017 0.00017 2.07866 A2 2.03471 -0.00003 0.00011 -0.00009 0.00002 2.03474 A3 2.08972 -0.00007 -0.00010 -0.00025 -0.00036 2.08936 A4 1.97812 -0.00014 -0.00005 -0.00003 -0.00008 1.97804 A5 1.88026 0.00053 0.00011 0.00010 0.00021 1.88047 A6 1.91813 -0.00059 -0.00018 0.00004 -0.00013 1.91799 A7 1.90473 -0.00029 0.00015 0.00014 0.00029 1.90502 A8 1.91890 0.00048 -0.00013 -0.00010 -0.00023 1.91868 A9 1.85950 0.00002 0.00011 -0.00015 -0.00004 1.85946 A10 1.97772 0.00006 0.00000 0.00001 0.00001 1.97772 A11 1.90473 -0.00025 0.00010 0.00012 0.00022 1.90495 A12 1.91825 0.00029 -0.00012 -0.00003 -0.00015 1.91809 A13 1.88089 0.00033 0.00010 0.00006 0.00016 1.88104 A14 1.91770 -0.00057 -0.00015 -0.00008 -0.00022 1.91748 A15 1.86048 0.00015 0.00007 -0.00007 0.00000 1.86048 A16 2.07115 0.00009 -0.00009 0.00011 0.00002 2.07118 A17 2.02932 -0.00004 0.00005 -0.00008 -0.00003 2.02929 A18 2.08290 -0.00003 -0.00012 -0.00018 -0.00030 2.08260 A19 2.05866 -0.00008 -0.00005 0.00001 -0.00005 2.05861 A20 2.09956 0.00004 -0.00009 0.00001 -0.00008 2.09948 A21 2.11490 0.00003 0.00017 0.00004 0.00021 2.11511 A22 2.05950 0.00003 -0.00006 0.00005 -0.00002 2.05948 A23 2.10022 -0.00001 -0.00012 -0.00002 -0.00015 2.10007 A24 2.11387 -0.00002 0.00019 0.00005 0.00024 2.11411 A25 1.74692 -0.00253 0.00040 0.00016 0.00057 1.74749 A26 1.74051 -0.00260 0.00030 -0.00003 0.00027 1.74079 A27 1.90697 0.00007 0.00011 -0.00006 0.00005 1.90703 A28 2.34867 -0.00005 -0.00005 -0.00004 -0.00009 2.34858 A29 2.02754 -0.00002 -0.00006 0.00009 0.00003 2.02757 A30 1.85950 -0.00007 -0.00010 0.00005 -0.00004 1.85946 A31 2.08912 -0.00012 -0.00030 -0.00029 -0.00059 2.08853 A32 2.16990 0.00011 -0.00011 0.00020 0.00010 2.16999 A33 1.86503 -0.00004 -0.00004 -0.00006 -0.00010 1.86493 A34 2.17998 0.00005 -0.00009 0.00005 -0.00004 2.17994 A35 2.09874 -0.00014 -0.00021 -0.00043 -0.00064 2.09810 A36 1.90610 0.00005 0.00006 0.00000 0.00007 1.90616 A37 2.35251 -0.00004 -0.00002 -0.00009 -0.00011 2.35240 A38 2.02457 0.00000 -0.00004 0.00008 0.00004 2.02462 A39 1.88706 0.00000 -0.00004 0.00006 0.00002 1.88708 A40 1.76869 -0.00071 -0.00034 -0.00045 -0.00079 1.76790 A41 1.79799 -0.00082 -0.00059 -0.00109 -0.00168 1.79631 D1 -0.59828 -0.00001 -0.00009 0.00042 0.00033 -0.59795 D2 1.51087 -0.00009 0.00014 0.00064 0.00078 1.51165 D3 -2.75299 -0.00008 0.00025 0.00053 0.00078 -2.75221 D4 2.96364 0.00004 -0.00009 0.00091 0.00082 2.96446 D5 -1.21039 -0.00004 0.00014 0.00113 0.00127 -1.20912 D6 0.80893 -0.00003 0.00025 0.00103 0.00127 0.81020 D7 0.62708 -0.00002 0.00026 -0.00032 -0.00006 0.62701 D8 -2.66129 0.00002 0.00029 0.00022 0.00051 -2.66078 D9 -2.94824 -0.00006 0.00031 -0.00079 -0.00047 -2.94871 D10 0.04657 -0.00002 0.00035 -0.00024 0.00011 0.04668 D11 -0.01004 0.00008 -0.00020 -0.00020 -0.00041 -0.01045 D12 2.08576 0.00036 0.00000 -0.00004 -0.00005 2.08571 D13 -2.16299 0.00056 0.00008 -0.00008 0.00000 -2.16300 D14 -2.10532 -0.00031 -0.00042 -0.00040 -0.00082 -2.10614 D15 -0.00952 -0.00002 -0.00022 -0.00024 -0.00046 -0.00998 D16 2.02491 0.00018 -0.00014 -0.00028 -0.00042 2.02450 D17 2.14424 -0.00044 -0.00057 -0.00024 -0.00081 2.14343 D18 -2.04314 -0.00015 -0.00037 -0.00008 -0.00045 -2.04359 D19 -0.00871 0.00005 -0.00029 -0.00012 -0.00041 -0.00912 D20 0.61027 -0.00118 -0.00059 -0.00020 -0.00079 0.60948 D21 -1.57871 -0.00092 -0.00031 -0.00013 -0.00044 -1.57915 D22 2.64268 -0.00085 -0.00048 -0.00015 -0.00064 2.64204 D23 0.61597 -0.00006 0.00035 -0.00007 0.00027 0.61625 D24 -2.99312 -0.00003 -0.00003 -0.00045 -0.00048 -2.99360 D25 -1.49335 -0.00001 0.00014 -0.00026 -0.00012 -1.49347 D26 1.18074 0.00001 -0.00023 -0.00065 -0.00087 1.17987 D27 2.76922 -0.00007 0.00008 -0.00017 -0.00009 2.76913 D28 -0.83987 -0.00005 -0.00029 -0.00055 -0.00084 -0.84072 D29 1.61614 0.00066 -0.00042 -0.00005 -0.00047 1.61566 D30 -0.57158 0.00079 -0.00023 0.00001 -0.00022 -0.57180 D31 -2.60505 0.00060 -0.00032 0.00003 -0.00029 -2.60534 D32 -0.64298 0.00003 -0.00017 0.00017 0.00000 -0.64298 D33 2.64884 0.00003 -0.00043 -0.00021 -0.00065 2.64819 D34 2.98064 0.00000 0.00016 0.00054 0.00070 2.98134 D35 -0.01073 0.00000 -0.00010 0.00015 0.00005 -0.01068 D36 0.00827 0.00005 -0.00010 0.00004 -0.00006 0.00820 D37 -2.98534 0.00000 -0.00011 -0.00051 -0.00061 -2.98596 D38 2.99825 0.00004 0.00014 0.00042 0.00056 2.99881 D39 0.00464 0.00000 0.00013 -0.00012 0.00001 0.00465 D40 0.29636 -0.00067 0.00052 0.00003 0.00055 0.29690 D41 -0.31565 0.00054 0.00065 -0.00001 0.00064 -0.31501 D42 0.01205 0.00001 -0.00004 0.00004 0.00000 0.01205 D43 2.59239 -0.00007 -0.00083 0.00007 -0.00076 2.59164 D44 -3.12665 0.00002 0.00000 -0.00010 -0.00010 -3.12675 D45 -0.54631 -0.00006 -0.00079 -0.00007 -0.00086 -0.54716 D46 -0.01460 -0.00004 0.00008 -0.00013 -0.00006 -0.01466 D47 3.12469 -0.00004 0.00004 -0.00002 0.00002 3.12472 D48 -0.00475 0.00001 -0.00001 0.00006 0.00005 -0.00470 D49 2.58824 -0.00026 -0.00067 -0.00088 -0.00154 2.58669 D50 -2.55216 0.00020 0.00090 0.00023 0.00114 -2.55103 D51 0.04082 -0.00008 0.00025 -0.00070 -0.00045 0.04037 D52 2.48431 -0.00044 -0.00008 -0.00026 -0.00034 2.48397 D53 -1.32324 -0.00062 -0.00103 -0.00032 -0.00135 -1.32459 D54 -0.00399 -0.00004 0.00006 -0.00014 -0.00008 -0.00407 D55 3.13472 -0.00007 0.00035 -0.00046 -0.00011 3.13461 D56 -2.62763 0.00015 0.00064 0.00057 0.00121 -2.62643 D57 0.51108 0.00012 0.00093 0.00025 0.00118 0.51226 D58 1.30733 0.00065 -0.00035 0.00065 0.00030 1.30763 D59 -2.45023 0.00038 -0.00103 -0.00026 -0.00129 -2.45153 D60 0.01159 0.00005 -0.00008 0.00017 0.00008 0.01167 D61 -3.12773 0.00007 -0.00032 0.00042 0.00011 -3.12762 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.002455 0.001800 NO RMS Displacement 0.000517 0.001200 YES Predicted change in Energy=-3.777689D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.071941 -1.316298 -0.052625 2 6 0 -1.282996 -0.725374 -0.246066 3 6 0 -1.281524 0.798240 -0.252825 4 6 0 0.074441 1.388652 -0.050174 5 6 0 1.190573 0.725488 -0.601561 6 6 0 1.190087 -0.657590 -0.597388 7 1 0 0.114563 -2.401325 0.133666 8 1 0 -1.682791 -1.098650 -1.230028 9 1 0 -1.670659 1.163343 -1.243765 10 1 0 0.114085 2.480507 0.098282 11 1 0 2.087345 1.294024 -0.889703 12 1 0 2.088425 -1.227604 -0.878122 13 1 0 -1.981503 -1.103844 0.546906 14 1 0 -1.986526 1.184389 0.530414 15 6 0 1.701748 1.213878 2.230991 16 6 0 0.301486 0.788819 1.949489 17 6 0 0.295642 -0.636400 1.982257 18 6 0 1.687414 -1.066252 2.275544 19 8 0 2.506329 0.073069 2.409411 20 1 0 -0.532146 1.417407 2.278825 21 1 0 -0.549110 -1.251104 2.303532 22 8 0 2.242241 -2.144272 2.420240 23 8 0 2.265157 2.291934 2.335816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490793 0.000000 3 C 2.518576 1.523630 0.000000 4 C 2.704952 2.519943 1.492748 0.000000 5 C 2.391977 2.889622 2.497633 1.410519 0.000000 6 C 1.407448 2.498831 2.889122 2.393995 1.383084 7 H 1.101728 2.214990 3.512215 3.794645 3.387523 8 H 2.124319 1.125767 2.171206 3.265974 3.461021 9 H 3.256392 2.170929 1.125472 2.126217 2.964927 10 H 3.800037 3.513983 2.213825 1.102615 2.174557 11 H 3.402401 3.981385 3.464202 2.183012 1.100209 12 H 2.180715 3.466728 3.981407 3.403883 2.167300 13 H 2.149699 1.122478 2.178867 3.285718 3.837641 14 H 3.290997 2.178318 1.122320 2.150905 3.403809 15 C 3.777958 4.336497 3.904102 2.807559 2.919447 16 C 2.914219 3.102229 2.712231 2.100000 2.702284 17 C 2.157093 2.732296 3.088890 2.877593 3.054792 18 C 2.844758 3.911272 4.322451 3.746625 3.425626 19 O 3.730711 4.695535 4.686279 3.700594 3.350047 20 H 3.643312 3.395639 2.711861 2.406868 3.426825 21 H 2.437505 2.704706 3.357261 3.591247 3.920838 22 O 3.392758 4.642171 5.312305 4.825334 4.298000 23 O 4.851205 5.325378 4.638009 3.362752 3.498095 6 7 8 9 10 6 C 0.000000 7 H 2.175270 0.000000 8 H 2.974591 2.605207 0.000000 9 H 3.452168 4.217961 2.262067 0.000000 10 H 3.389600 4.881960 4.219423 2.592551 0.000000 11 H 2.167791 4.312164 4.478240 3.776907 2.505516 12 H 1.100336 2.509475 3.789793 4.470015 4.312942 13 H 3.401107 2.499544 1.801875 2.905729 4.176161 14 H 3.841314 4.174845 2.898910 1.802200 2.505839 15 C 3.429857 4.470752 5.364843 4.842480 2.945075 16 C 3.060767 3.675483 4.196334 3.771802 2.514735 17 C 2.730394 2.562234 3.800875 4.184810 3.646565 18 C 2.944160 2.973873 4.862959 5.351008 4.449195 19 O 3.362617 4.125795 5.671610 5.655229 4.106082 20 H 3.942626 4.427489 4.468398 3.710714 2.510491 21 H 3.434006 2.543972 3.714098 4.435171 4.384960 22 O 3.524674 3.133929 5.461104 6.298891 5.595455 23 O 4.296412 5.612593 6.308533 5.438544 3.109538 11 12 13 14 15 11 H 0.000000 12 H 2.521655 0.000000 13 H 4.936510 4.313970 0.000000 14 H 4.315689 4.940335 2.288297 0.000000 15 C 3.145447 3.972019 4.666295 4.061552 0.000000 16 C 3.391981 3.905701 3.280464 2.721259 1.490186 17 C 3.896780 3.427151 2.732055 3.260585 2.337207 18 C 3.968582 3.183152 4.055928 4.648516 2.280611 19 O 3.542659 3.560094 4.999468 4.995139 1.407349 20 H 4.112970 4.881576 3.384802 2.286146 2.243657 21 H 4.860588 4.132804 2.271380 3.337924 3.338826 22 O 4.775102 3.426826 4.736230 5.703849 3.406629 23 O 3.381037 4.769463 5.724126 4.750047 1.220910 16 17 18 19 20 16 C 0.000000 17 C 1.425608 0.000000 18 C 2.338461 1.485873 0.000000 19 O 2.363295 2.360708 1.409466 0.000000 20 H 1.094772 2.234124 3.330918 3.325151 0.000000 21 H 2.238335 1.093015 2.244324 3.331718 2.668679 22 O 3.548403 2.500950 1.221023 2.233038 4.516943 23 O 2.502920 3.546708 3.408055 2.233147 2.931373 21 22 23 21 H 0.000000 22 O 2.933088 0.000000 23 O 4.524849 4.437069 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.317396 1.349301 0.292846 2 6 0 -2.412214 0.752290 -0.524109 3 6 0 -2.392892 -0.771155 -0.537936 4 6 0 -1.273069 -1.355062 0.257893 5 6 0 -0.870806 -0.700985 1.441079 6 6 0 -0.889110 0.681902 1.455628 7 1 0 -1.173055 2.437875 0.203536 8 1 0 -3.391584 1.105319 -0.095673 9 1 0 -3.358377 -1.156478 -0.106598 10 1 0 -1.124455 -2.443694 0.165413 11 1 0 -0.422691 -1.273540 2.266811 12 1 0 -0.451881 1.247821 2.291872 13 1 0 -2.362775 1.145154 -1.574428 14 1 0 -2.343361 -1.142961 -1.595720 15 6 0 1.482417 -1.132325 -0.232080 16 6 0 0.278295 -0.715375 -1.004672 17 6 0 0.275518 0.710201 -1.013763 18 6 0 1.468908 1.148212 -0.244486 19 8 0 2.165048 0.013201 0.217827 20 1 0 -0.077817 -1.338782 -1.831155 21 1 0 -0.112944 1.329661 -1.826197 22 8 0 1.950387 2.229855 0.054048 23 8 0 1.974695 -2.207106 0.073091 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2570462 0.8513021 0.6479850 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.0169602209 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.523891128694E-01 A.U. after 11 cycles Convg = 0.4346D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001695775 0.005069802 0.015013967 2 6 -0.000004251 0.000015486 0.000019034 3 6 -0.000011819 -0.000010102 0.000009594 4 6 0.001604468 -0.004151619 0.013649841 5 6 -0.000023400 -0.000025574 -0.000013976 6 6 -0.000015798 0.000027848 -0.000000129 7 1 -0.000011632 -0.000005587 -0.000012209 8 1 -0.000019256 -0.000015458 0.000001180 9 1 -0.000015071 0.000014073 -0.000008621 10 1 -0.000008385 0.000001144 0.000000107 11 1 0.000017501 -0.000009829 0.000007244 12 1 0.000016231 0.000012036 0.000008844 13 1 -0.000011722 0.000013613 -0.000021425 14 1 -0.000013460 -0.000008507 0.000008391 15 6 0.000010393 -0.000001349 0.000031556 16 6 -0.001532328 0.004062769 -0.013645515 17 6 -0.001661198 -0.004972815 -0.015061493 18 6 0.000024853 0.000015381 0.000023570 19 8 -0.000022708 -0.000009855 -0.000022134 20 1 -0.000003055 0.000011664 -0.000026453 21 1 0.000020217 -0.000025976 0.000046604 22 8 -0.000017447 0.000018114 -0.000004235 23 8 -0.000017908 -0.000025258 -0.000003742 ------------------------------------------------------------------- Cartesian Forces: Max 0.015061493 RMS 0.003650558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.014786042 RMS 0.001829843 Search for a local minimum. Step number 18 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 15 16 17 18 DE= -4.31D-07 DEPred=-3.78D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 6.44D-03 DXMaxT set to 1.28D+00 ITU= 0 1 1 1 1 1 1 1 1 1 0 1 1 0 1 1 0 0 Eigenvalues --- 0.00559 0.00718 0.01081 0.01235 0.01738 Eigenvalues --- 0.01901 0.01912 0.02131 0.02215 0.02368 Eigenvalues --- 0.02409 0.02617 0.03580 0.04010 0.04284 Eigenvalues --- 0.04602 0.04734 0.05171 0.05616 0.05657 Eigenvalues --- 0.07260 0.07456 0.08377 0.10862 0.12292 Eigenvalues --- 0.13965 0.14489 0.15672 0.15773 0.16251 Eigenvalues --- 0.16406 0.19509 0.20346 0.21185 0.24040 Eigenvalues --- 0.24723 0.25021 0.26218 0.28304 0.30250 Eigenvalues --- 0.30829 0.31034 0.31140 0.32765 0.33435 Eigenvalues --- 0.33589 0.33659 0.33678 0.33692 0.33958 Eigenvalues --- 0.35748 0.39433 0.42448 0.43023 0.46267 Eigenvalues --- 0.47687 0.51920 0.53049 0.67394 0.97247 Eigenvalues --- 1.060581000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.37067668D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.10821 -0.03340 -0.13002 0.03050 0.02471 Iteration 1 RMS(Cart)= 0.00019656 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000041 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81719 0.00015 0.00001 -0.00001 0.00001 2.81720 R2 2.65969 0.00002 0.00005 -0.00004 0.00001 2.65970 R3 2.08196 0.00000 0.00002 0.00000 0.00002 2.08199 R4 4.07632 -0.01479 0.00000 0.00000 0.00000 4.07632 R5 2.87924 -0.00010 0.00002 -0.00009 -0.00007 2.87917 R6 2.12739 0.00001 0.00001 0.00000 0.00000 2.12740 R7 2.12118 -0.00049 -0.00001 0.00002 0.00001 2.12118 R8 2.82088 0.00010 -0.00001 0.00004 0.00004 2.82092 R9 2.12683 0.00002 0.00001 0.00001 0.00002 2.12686 R10 2.12088 -0.00044 -0.00003 0.00004 0.00001 2.12089 R11 2.66549 -0.00008 0.00006 -0.00007 -0.00001 2.66549 R12 2.08364 0.00000 0.00002 0.00000 0.00002 2.08366 R13 3.96842 -0.01372 0.00000 0.00000 0.00000 3.96842 R14 2.61365 -0.00010 -0.00002 -0.00009 -0.00011 2.61354 R15 2.07909 0.00001 0.00001 0.00000 0.00000 2.07910 R16 2.07933 0.00000 0.00001 -0.00001 0.00000 2.07933 R17 4.29229 -0.00079 0.00062 0.00033 0.00096 4.29324 R18 4.32019 -0.00058 0.00050 -0.00027 0.00023 4.32042 R19 2.81604 0.00001 0.00004 -0.00008 -0.00004 2.81600 R20 2.65950 -0.00006 -0.00002 -0.00004 -0.00006 2.65944 R21 2.30719 -0.00003 -0.00001 -0.00003 -0.00003 2.30715 R22 2.69401 0.00013 0.00007 -0.00010 -0.00003 2.69398 R23 2.06882 0.00015 0.00002 -0.00001 0.00001 2.06883 R24 2.80789 0.00000 0.00002 -0.00003 -0.00001 2.80788 R25 2.06550 0.00003 0.00002 0.00000 0.00002 2.06552 R26 2.66351 -0.00008 -0.00004 -0.00006 -0.00009 2.66341 R27 2.30740 -0.00002 -0.00001 -0.00001 -0.00003 2.30737 A1 2.07866 0.00006 0.00005 0.00009 0.00014 2.07880 A2 2.03474 -0.00003 -0.00003 -0.00009 -0.00012 2.03461 A3 2.08936 -0.00005 -0.00008 0.00003 -0.00005 2.08931 A4 1.97804 -0.00012 -0.00005 0.00001 -0.00004 1.97799 A5 1.88047 0.00052 0.00003 0.00006 0.00009 1.88056 A6 1.91799 -0.00060 0.00013 -0.00005 0.00008 1.91808 A7 1.90502 -0.00030 0.00011 0.00004 0.00015 1.90517 A8 1.91868 0.00047 -0.00007 -0.00004 -0.00011 1.91856 A9 1.85946 0.00003 -0.00015 -0.00001 -0.00017 1.85929 A10 1.97772 0.00004 -0.00004 -0.00003 -0.00006 1.97766 A11 1.90495 -0.00025 0.00010 0.00004 0.00015 1.90509 A12 1.91809 0.00028 -0.00005 -0.00010 -0.00015 1.91794 A13 1.88104 0.00034 0.00001 0.00006 0.00008 1.88112 A14 1.91748 -0.00056 0.00005 0.00003 0.00008 1.91756 A15 1.86048 0.00015 -0.00008 0.00000 -0.00008 1.86040 A16 2.07118 0.00008 0.00003 0.00006 0.00010 2.07127 A17 2.02929 -0.00004 -0.00005 -0.00004 -0.00010 2.02919 A18 2.08260 -0.00002 -0.00004 0.00002 -0.00002 2.08258 A19 2.05861 -0.00006 -0.00004 -0.00002 -0.00006 2.05855 A20 2.09948 0.00004 0.00002 0.00004 0.00007 2.09955 A21 2.11511 0.00002 0.00002 -0.00006 -0.00004 2.11506 A22 2.05948 0.00004 -0.00005 0.00002 -0.00003 2.05945 A23 2.10007 0.00000 0.00001 0.00004 0.00005 2.10012 A24 2.11411 -0.00003 0.00004 -0.00009 -0.00005 2.11406 A25 1.74749 -0.00259 -0.00002 0.00010 0.00008 1.74757 A26 1.74079 -0.00261 -0.00011 0.00004 -0.00006 1.74073 A27 1.90703 0.00007 0.00003 0.00001 0.00004 1.90707 A28 2.34858 -0.00004 -0.00003 -0.00003 -0.00005 2.34853 A29 2.02757 -0.00003 -0.00001 0.00002 0.00001 2.02758 A30 1.85946 -0.00007 -0.00003 0.00001 -0.00002 1.85944 A31 2.08853 -0.00009 -0.00015 -0.00007 -0.00021 2.08832 A32 2.16999 0.00009 0.00002 0.00017 0.00019 2.17018 A33 1.86493 -0.00003 -0.00003 0.00000 -0.00003 1.86490 A34 2.17994 0.00004 -0.00001 0.00013 0.00011 2.18005 A35 2.09810 -0.00013 -0.00014 -0.00017 -0.00030 2.09780 A36 1.90616 0.00005 0.00004 0.00000 0.00004 1.90621 A37 2.35240 -0.00003 -0.00005 -0.00002 -0.00007 2.35233 A38 2.02462 -0.00002 0.00000 0.00003 0.00003 2.02464 A39 1.88708 -0.00002 -0.00002 -0.00002 -0.00004 1.88704 A40 1.76790 -0.00071 -0.00004 0.00003 -0.00001 1.76789 A41 1.79631 -0.00078 -0.00020 -0.00031 -0.00050 1.79580 D1 -0.59795 -0.00002 -0.00007 0.00022 0.00015 -0.59780 D2 1.51165 -0.00010 0.00006 0.00031 0.00037 1.51202 D3 -2.75221 -0.00010 -0.00004 0.00030 0.00026 -2.75195 D4 2.96446 0.00003 0.00012 0.00014 0.00026 2.96471 D5 -1.20912 -0.00006 0.00024 0.00023 0.00048 -1.20864 D6 0.81020 -0.00005 0.00015 0.00022 0.00037 0.81057 D7 0.62701 -0.00001 0.00011 -0.00020 -0.00009 0.62692 D8 -2.66078 0.00001 0.00006 -0.00037 -0.00031 -2.66109 D9 -2.94871 -0.00006 -0.00007 -0.00015 -0.00022 -2.94893 D10 0.04668 -0.00003 -0.00012 -0.00032 -0.00044 0.04624 D11 -0.01045 0.00008 -0.00005 -0.00011 -0.00016 -0.01061 D12 2.08571 0.00036 0.00002 -0.00002 0.00000 2.08571 D13 -2.16300 0.00056 -0.00005 -0.00005 -0.00010 -2.16310 D14 -2.10614 -0.00030 -0.00013 -0.00021 -0.00035 -2.10649 D15 -0.00998 -0.00002 -0.00007 -0.00012 -0.00019 -0.01017 D16 2.02450 0.00018 -0.00014 -0.00015 -0.00029 2.02420 D17 2.14343 -0.00043 0.00003 -0.00020 -0.00016 2.14327 D18 -2.04359 -0.00015 0.00010 -0.00011 -0.00001 -2.04360 D19 -0.00912 0.00005 0.00003 -0.00014 -0.00011 -0.00922 D20 0.60948 -0.00117 -0.00010 -0.00025 -0.00034 0.60913 D21 -1.57915 -0.00092 -0.00008 -0.00019 -0.00027 -1.57942 D22 2.64204 -0.00084 -0.00008 -0.00021 -0.00029 2.64175 D23 0.61625 -0.00005 0.00012 0.00001 0.00014 0.61638 D24 -2.99360 -0.00001 -0.00002 0.00011 0.00009 -2.99351 D25 -1.49347 0.00000 0.00001 -0.00007 -0.00006 -1.49353 D26 1.17987 0.00004 -0.00013 0.00003 -0.00011 1.17976 D27 2.76913 -0.00007 0.00007 -0.00012 -0.00005 2.76908 D28 -0.84072 -0.00004 -0.00007 -0.00003 -0.00010 -0.84081 D29 1.61566 0.00068 0.00005 -0.00003 0.00002 1.61569 D30 -0.57180 0.00082 0.00010 0.00006 0.00015 -0.57164 D31 -2.60534 0.00062 0.00010 -0.00003 0.00007 -2.60527 D32 -0.64298 0.00001 -0.00008 0.00001 -0.00007 -0.64305 D33 2.64819 0.00004 -0.00008 0.00033 0.00025 2.64844 D34 2.98134 -0.00002 0.00006 -0.00007 0.00000 2.98133 D35 -0.01068 0.00000 0.00006 0.00025 0.00032 -0.01036 D36 0.00820 0.00004 -0.00003 0.00008 0.00005 0.00826 D37 -2.98596 0.00001 0.00002 0.00024 0.00027 -2.98569 D38 2.99881 0.00002 -0.00003 -0.00023 -0.00026 2.99855 D39 0.00465 -0.00001 0.00002 -0.00007 -0.00005 0.00461 D40 0.29690 -0.00064 -0.00005 0.00043 0.00038 0.29728 D41 -0.31501 0.00060 -0.00014 -0.00005 -0.00019 -0.31520 D42 0.01205 0.00001 0.00011 0.00013 0.00024 0.01229 D43 2.59164 -0.00007 -0.00012 0.00036 0.00024 2.59188 D44 -3.12675 0.00002 0.00015 0.00003 0.00018 -3.12657 D45 -0.54716 -0.00006 -0.00008 0.00026 0.00018 -0.54699 D46 -0.01466 -0.00004 -0.00011 -0.00019 -0.00030 -0.01496 D47 3.12472 -0.00004 -0.00014 -0.00011 -0.00025 3.12447 D48 -0.00470 0.00001 -0.00007 -0.00003 -0.00009 -0.00479 D49 2.58669 -0.00025 -0.00043 -0.00016 -0.00059 2.58610 D50 -2.55103 0.00017 0.00025 -0.00017 0.00008 -2.55095 D51 0.04037 -0.00009 -0.00012 -0.00030 -0.00042 0.03995 D52 2.48397 -0.00044 0.00032 -0.00023 0.00009 2.48406 D53 -1.32459 -0.00060 0.00001 -0.00003 -0.00002 -1.32460 D54 -0.00407 -0.00003 0.00000 -0.00009 -0.00009 -0.00416 D55 3.13461 -0.00007 0.00003 -0.00007 -0.00004 3.13458 D56 -2.62643 0.00016 0.00030 -0.00007 0.00023 -2.62620 D57 0.51226 0.00012 0.00033 -0.00005 0.00028 0.51254 D58 1.30763 0.00066 0.00012 -0.00015 -0.00003 1.30760 D59 -2.45153 0.00040 -0.00025 -0.00024 -0.00049 -2.45202 D60 0.01167 0.00004 0.00007 0.00017 0.00024 0.01192 D61 -3.12762 0.00007 0.00004 0.00016 0.00020 -3.12742 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000703 0.001800 YES RMS Displacement 0.000197 0.001200 YES Predicted change in Energy=-7.547558D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4908 -DE/DX = 0.0002 ! ! R2 R(1,6) 1.4074 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1017 -DE/DX = 0.0 ! ! R4 R(1,17) 2.1571 -DE/DX = -0.0148 ! ! R5 R(2,3) 1.5236 -DE/DX = -0.0001 ! ! R6 R(2,8) 1.1258 -DE/DX = 0.0 ! ! R7 R(2,13) 1.1225 -DE/DX = -0.0005 ! ! R8 R(3,4) 1.4927 -DE/DX = 0.0001 ! ! R9 R(3,9) 1.1255 -DE/DX = 0.0 ! ! R10 R(3,14) 1.1223 -DE/DX = -0.0004 ! ! R11 R(4,5) 1.4105 -DE/DX = -0.0001 ! ! R12 R(4,10) 1.1026 -DE/DX = 0.0 ! ! R13 R(4,16) 2.1 -DE/DX = -0.0137 ! ! R14 R(5,6) 1.3831 -DE/DX = -0.0001 ! ! R15 R(5,11) 1.1002 -DE/DX = 0.0 ! ! R16 R(6,12) 1.1003 -DE/DX = 0.0 ! ! R17 R(13,21) 2.2714 -DE/DX = -0.0008 ! ! R18 R(14,20) 2.2861 -DE/DX = -0.0006 ! ! R19 R(15,16) 1.4902 -DE/DX = 0.0 ! ! R20 R(15,19) 1.4073 -DE/DX = -0.0001 ! ! R21 R(15,23) 1.2209 -DE/DX = 0.0 ! ! R22 R(16,17) 1.4256 -DE/DX = 0.0001 ! ! R23 R(16,20) 1.0948 -DE/DX = 0.0001 ! ! R24 R(17,18) 1.4859 -DE/DX = 0.0 ! ! R25 R(17,21) 1.093 -DE/DX = 0.0 ! ! R26 R(18,19) 1.4095 -DE/DX = -0.0001 ! ! R27 R(18,22) 1.221 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.0986 -DE/DX = 0.0001 ! ! A2 A(2,1,7) 116.5818 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.7116 -DE/DX = 0.0 ! ! A4 A(1,2,3) 113.3331 -DE/DX = -0.0001 ! ! A5 A(1,2,8) 107.7431 -DE/DX = 0.0005 ! ! A6 A(1,2,13) 109.893 -DE/DX = -0.0006 ! ! A7 A(3,2,8) 109.1497 -DE/DX = -0.0003 ! ! A8 A(3,2,13) 109.932 -DE/DX = 0.0005 ! ! A9 A(8,2,13) 106.539 -DE/DX = 0.0 ! ! A10 A(2,3,4) 113.3153 -DE/DX = 0.0 ! ! A11 A(2,3,9) 109.1455 -DE/DX = -0.0003 ! ! A12 A(2,3,14) 109.8986 -DE/DX = 0.0003 ! ! A13 A(4,3,9) 107.7758 -DE/DX = 0.0003 ! ! A14 A(4,3,14) 109.8635 -DE/DX = -0.0006 ! ! A15 A(9,3,14) 106.5978 -DE/DX = 0.0002 ! ! A16 A(3,4,5) 118.6697 -DE/DX = 0.0001 ! ! A17 A(3,4,10) 116.2698 -DE/DX = 0.0 ! ! A18 A(5,4,10) 119.3242 -DE/DX = 0.0 ! ! A19 A(4,5,6) 117.9497 -DE/DX = -0.0001 ! ! A20 A(4,5,11) 120.2915 -DE/DX = 0.0 ! ! A21 A(6,5,11) 121.1866 -DE/DX = 0.0 ! ! A22 A(1,6,5) 117.9993 -DE/DX = 0.0 ! ! A23 A(1,6,12) 120.3253 -DE/DX = 0.0 ! ! A24 A(5,6,12) 121.1297 -DE/DX = 0.0 ! ! A25 A(2,13,21) 100.1238 -DE/DX = -0.0026 ! ! A26 A(3,14,20) 99.7398 -DE/DX = -0.0026 ! ! A27 A(16,15,19) 109.2647 -DE/DX = 0.0001 ! ! A28 A(16,15,23) 134.5637 -DE/DX = 0.0 ! ! A29 A(19,15,23) 116.1714 -DE/DX = 0.0 ! ! A30 A(15,16,17) 106.5392 -DE/DX = -0.0001 ! ! A31 A(15,16,20) 119.664 -DE/DX = -0.0001 ! ! A32 A(17,16,20) 124.3314 -DE/DX = 0.0001 ! ! A33 A(16,17,18) 106.8526 -DE/DX = 0.0 ! ! A34 A(16,17,21) 124.9012 -DE/DX = 0.0 ! ! A35 A(18,17,21) 120.2122 -DE/DX = -0.0001 ! ! A36 A(17,18,19) 109.2152 -DE/DX = 0.0 ! ! A37 A(17,18,22) 134.7827 -DE/DX = 0.0 ! ! A38 A(19,18,22) 116.0019 -DE/DX = 0.0 ! ! A39 A(15,19,18) 108.1219 -DE/DX = 0.0 ! ! A40 A(14,20,16) 101.2933 -DE/DX = -0.0007 ! ! A41 A(13,21,17) 102.9209 -DE/DX = -0.0008 ! ! D1 D(6,1,2,3) -34.2602 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 86.6115 -DE/DX = -0.0001 ! ! D3 D(6,1,2,13) -157.6901 -DE/DX = -0.0001 ! ! D4 D(7,1,2,3) 169.8508 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -69.2775 -DE/DX = -0.0001 ! ! D6 D(7,1,2,13) 46.421 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 35.9251 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) -152.4514 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -168.9489 -DE/DX = -0.0001 ! ! D10 D(7,1,6,12) 2.6745 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -0.5987 -DE/DX = 0.0001 ! ! D12 D(1,2,3,9) 119.5025 -DE/DX = 0.0004 ! ! D13 D(1,2,3,14) -123.9307 -DE/DX = 0.0006 ! ! D14 D(8,2,3,4) -120.673 -DE/DX = -0.0003 ! ! D15 D(8,2,3,9) -0.5717 -DE/DX = 0.0 ! ! D16 D(8,2,3,14) 115.995 -DE/DX = 0.0002 ! ! D17 D(13,2,3,4) 122.8097 -DE/DX = -0.0004 ! ! D18 D(13,2,3,9) -117.0891 -DE/DX = -0.0002 ! ! D19 D(13,2,3,14) -0.5223 -DE/DX = 0.0 ! ! D20 D(1,2,13,21) 34.9204 -DE/DX = -0.0012 ! ! D21 D(3,2,13,21) -90.4786 -DE/DX = -0.0009 ! ! D22 D(8,2,13,21) 151.3777 -DE/DX = -0.0008 ! ! D23 D(2,3,4,5) 35.3082 -DE/DX = -0.0001 ! ! D24 D(2,3,4,10) -171.5207 -DE/DX = 0.0 ! ! D25 D(9,3,4,5) -85.5696 -DE/DX = 0.0 ! ! D26 D(9,3,4,10) 67.6015 -DE/DX = 0.0 ! ! D27 D(14,3,4,5) 158.6595 -DE/DX = -0.0001 ! ! D28 D(14,3,4,10) -48.1694 -DE/DX = 0.0 ! ! D29 D(2,3,14,20) 92.5708 -DE/DX = 0.0007 ! ! D30 D(4,3,14,20) -32.7615 -DE/DX = 0.0008 ! ! D31 D(9,3,14,20) -149.2748 -DE/DX = 0.0006 ! ! D32 D(3,4,5,6) -36.8401 -DE/DX = 0.0 ! ! D33 D(3,4,5,11) 151.7301 -DE/DX = 0.0 ! ! D34 D(10,4,5,6) 170.8181 -DE/DX = 0.0 ! ! D35 D(10,4,5,11) -0.6118 -DE/DX = 0.0 ! ! D36 D(4,5,6,1) 0.4701 -DE/DX = 0.0 ! ! D37 D(4,5,6,12) -171.0827 -DE/DX = 0.0 ! ! D38 D(11,5,6,1) 171.8193 -DE/DX = 0.0 ! ! D39 D(11,5,6,12) 0.2666 -DE/DX = 0.0 ! ! D40 D(2,13,21,17) 17.0114 -DE/DX = -0.0006 ! ! D41 D(3,14,20,16) -18.0485 -DE/DX = 0.0006 ! ! D42 D(19,15,16,17) 0.6904 -DE/DX = 0.0 ! ! D43 D(19,15,16,20) 148.4899 -DE/DX = -0.0001 ! ! D44 D(23,15,16,17) -179.1497 -DE/DX = 0.0 ! ! D45 D(23,15,16,20) -31.3502 -DE/DX = -0.0001 ! ! D46 D(16,15,19,18) -0.8398 -DE/DX = 0.0 ! ! D47 D(23,15,19,18) 179.0332 -DE/DX = 0.0 ! ! D48 D(15,16,17,18) -0.2694 -DE/DX = 0.0 ! ! D49 D(15,16,17,21) 148.2065 -DE/DX = -0.0003 ! ! D50 D(20,16,17,18) -146.163 -DE/DX = 0.0002 ! ! D51 D(20,16,17,21) 2.313 -DE/DX = -0.0001 ! ! D52 D(15,16,20,14) 142.3211 -DE/DX = -0.0004 ! ! D53 D(17,16,20,14) -75.8932 -DE/DX = -0.0006 ! ! D54 D(16,17,18,19) -0.2333 -DE/DX = 0.0 ! ! D55 D(16,17,18,22) 179.6 -DE/DX = -0.0001 ! ! D56 D(21,17,18,19) -150.4832 -DE/DX = 0.0002 ! ! D57 D(21,17,18,22) 29.3501 -DE/DX = 0.0001 ! ! D58 D(16,17,21,13) 74.9219 -DE/DX = 0.0007 ! ! D59 D(18,17,21,13) -140.4623 -DE/DX = 0.0004 ! ! D60 D(17,18,19,15) 0.6688 -DE/DX = 0.0 ! ! D61 D(22,18,19,15) -179.1996 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.071941 -1.316298 -0.052625 2 6 0 -1.282996 -0.725374 -0.246066 3 6 0 -1.281524 0.798240 -0.252825 4 6 0 0.074441 1.388652 -0.050174 5 6 0 1.190573 0.725488 -0.601561 6 6 0 1.190087 -0.657590 -0.597388 7 1 0 0.114563 -2.401325 0.133666 8 1 0 -1.682791 -1.098650 -1.230028 9 1 0 -1.670659 1.163343 -1.243765 10 1 0 0.114085 2.480507 0.098282 11 1 0 2.087345 1.294024 -0.889703 12 1 0 2.088425 -1.227604 -0.878122 13 1 0 -1.981503 -1.103844 0.546906 14 1 0 -1.986526 1.184389 0.530414 15 6 0 1.701748 1.213878 2.230991 16 6 0 0.301486 0.788819 1.949489 17 6 0 0.295642 -0.636400 1.982257 18 6 0 1.687414 -1.066252 2.275544 19 8 0 2.506329 0.073069 2.409411 20 1 0 -0.532146 1.417407 2.278825 21 1 0 -0.549110 -1.251104 2.303532 22 8 0 2.242241 -2.144272 2.420240 23 8 0 2.265157 2.291934 2.335816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490793 0.000000 3 C 2.518576 1.523630 0.000000 4 C 2.704952 2.519943 1.492748 0.000000 5 C 2.391977 2.889622 2.497633 1.410519 0.000000 6 C 1.407448 2.498831 2.889122 2.393995 1.383084 7 H 1.101728 2.214990 3.512215 3.794645 3.387523 8 H 2.124319 1.125767 2.171206 3.265974 3.461021 9 H 3.256392 2.170929 1.125472 2.126217 2.964927 10 H 3.800037 3.513983 2.213825 1.102615 2.174557 11 H 3.402401 3.981385 3.464202 2.183012 1.100209 12 H 2.180715 3.466728 3.981407 3.403883 2.167300 13 H 2.149699 1.122478 2.178867 3.285718 3.837641 14 H 3.290997 2.178318 1.122320 2.150905 3.403809 15 C 3.777958 4.336497 3.904102 2.807559 2.919447 16 C 2.914219 3.102229 2.712231 2.100000 2.702284 17 C 2.157093 2.732296 3.088890 2.877593 3.054792 18 C 2.844758 3.911272 4.322451 3.746625 3.425626 19 O 3.730711 4.695535 4.686279 3.700594 3.350047 20 H 3.643312 3.395639 2.711861 2.406868 3.426825 21 H 2.437505 2.704706 3.357261 3.591247 3.920838 22 O 3.392758 4.642171 5.312305 4.825334 4.298000 23 O 4.851205 5.325378 4.638009 3.362752 3.498095 6 7 8 9 10 6 C 0.000000 7 H 2.175270 0.000000 8 H 2.974591 2.605207 0.000000 9 H 3.452168 4.217961 2.262067 0.000000 10 H 3.389600 4.881960 4.219423 2.592551 0.000000 11 H 2.167791 4.312164 4.478240 3.776907 2.505516 12 H 1.100336 2.509475 3.789793 4.470015 4.312942 13 H 3.401107 2.499544 1.801875 2.905729 4.176161 14 H 3.841314 4.174845 2.898910 1.802200 2.505839 15 C 3.429857 4.470752 5.364843 4.842480 2.945075 16 C 3.060767 3.675483 4.196334 3.771802 2.514735 17 C 2.730394 2.562234 3.800875 4.184810 3.646565 18 C 2.944160 2.973873 4.862959 5.351008 4.449195 19 O 3.362617 4.125795 5.671610 5.655229 4.106082 20 H 3.942626 4.427489 4.468398 3.710714 2.510491 21 H 3.434006 2.543972 3.714098 4.435171 4.384960 22 O 3.524674 3.133929 5.461104 6.298891 5.595455 23 O 4.296412 5.612593 6.308533 5.438544 3.109538 11 12 13 14 15 11 H 0.000000 12 H 2.521655 0.000000 13 H 4.936510 4.313970 0.000000 14 H 4.315689 4.940335 2.288297 0.000000 15 C 3.145447 3.972019 4.666295 4.061552 0.000000 16 C 3.391981 3.905701 3.280464 2.721259 1.490186 17 C 3.896780 3.427151 2.732055 3.260585 2.337207 18 C 3.968582 3.183152 4.055928 4.648516 2.280611 19 O 3.542659 3.560094 4.999468 4.995139 1.407349 20 H 4.112970 4.881576 3.384802 2.286146 2.243657 21 H 4.860588 4.132804 2.271380 3.337924 3.338826 22 O 4.775102 3.426826 4.736230 5.703849 3.406629 23 O 3.381037 4.769463 5.724126 4.750047 1.220910 16 17 18 19 20 16 C 0.000000 17 C 1.425608 0.000000 18 C 2.338461 1.485873 0.000000 19 O 2.363295 2.360708 1.409466 0.000000 20 H 1.094772 2.234124 3.330918 3.325151 0.000000 21 H 2.238335 1.093015 2.244324 3.331718 2.668679 22 O 3.548403 2.500950 1.221023 2.233038 4.516943 23 O 2.502920 3.546708 3.408055 2.233147 2.931373 21 22 23 21 H 0.000000 22 O 2.933088 0.000000 23 O 4.524849 4.437069 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.317396 1.349301 0.292846 2 6 0 -2.412214 0.752290 -0.524109 3 6 0 -2.392892 -0.771155 -0.537936 4 6 0 -1.273069 -1.355062 0.257893 5 6 0 -0.870806 -0.700985 1.441079 6 6 0 -0.889110 0.681902 1.455628 7 1 0 -1.173055 2.437875 0.203536 8 1 0 -3.391584 1.105319 -0.095673 9 1 0 -3.358377 -1.156478 -0.106598 10 1 0 -1.124455 -2.443694 0.165413 11 1 0 -0.422691 -1.273540 2.266811 12 1 0 -0.451881 1.247821 2.291872 13 1 0 -2.362775 1.145154 -1.574428 14 1 0 -2.343361 -1.142961 -1.595720 15 6 0 1.482417 -1.132325 -0.232080 16 6 0 0.278295 -0.715375 -1.004672 17 6 0 0.275518 0.710201 -1.013763 18 6 0 1.468908 1.148212 -0.244486 19 8 0 2.165048 0.013201 0.217827 20 1 0 -0.077817 -1.338782 -1.831155 21 1 0 -0.112944 1.329661 -1.826197 22 8 0 1.950387 2.229855 0.054048 23 8 0 1.974695 -2.207106 0.073091 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2570462 0.8513021 0.6479850 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.54973 -1.45881 -1.43920 -1.36411 -1.22506 Alpha occ. eigenvalues -- -1.19473 -1.17964 -0.96980 -0.88931 -0.87373 Alpha occ. eigenvalues -- -0.83143 -0.80667 -0.67937 -0.66001 -0.65106 Alpha occ. eigenvalues -- -0.64268 -0.62804 -0.60049 -0.58273 -0.57058 Alpha occ. eigenvalues -- -0.55150 -0.54382 -0.53778 -0.52855 -0.52744 Alpha occ. eigenvalues -- -0.48147 -0.47378 -0.45821 -0.45196 -0.44588 Alpha occ. eigenvalues -- -0.42711 -0.42198 -0.36797 -0.34739 Alpha virt. eigenvalues -- -0.03377 -0.01865 0.02722 0.05790 0.06902 Alpha virt. eigenvalues -- 0.07106 0.09722 0.10902 0.11360 0.11578 Alpha virt. eigenvalues -- 0.11700 0.12676 0.13169 0.13709 0.14207 Alpha virt. eigenvalues -- 0.14273 0.14716 0.15012 0.15128 0.15595 Alpha virt. eigenvalues -- 0.15629 0.16023 0.17205 0.18194 0.19001 Alpha virt. eigenvalues -- 0.19927 0.23074 0.23438 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.062286 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.142915 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.142043 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.070307 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.147795 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153742 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.861133 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.900540 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.901362 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862351 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.847005 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846965 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.907927 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.908597 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.681256 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.201996 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.224279 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.678535 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.258995 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.832609 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.831302 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.268456 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.267606 Mulliken atomic charges: 1 1 C -0.062286 2 C -0.142915 3 C -0.142043 4 C -0.070307 5 C -0.147795 6 C -0.153742 7 H 0.138867 8 H 0.099460 9 H 0.098638 10 H 0.137649 11 H 0.152995 12 H 0.153035 13 H 0.092073 14 H 0.091403 15 C 0.318744 16 C -0.201996 17 C -0.224279 18 C 0.321465 19 O -0.258995 20 H 0.167391 21 H 0.168698 22 O -0.268456 23 O -0.267606 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.076581 2 C 0.048618 3 C 0.047998 4 C 0.067342 5 C 0.005200 6 C -0.000707 15 C 0.318744 16 C -0.034605 17 C -0.055580 18 C 0.321465 19 O -0.258995 22 O -0.268456 23 O -0.267606 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.0610 Y= -0.0516 Z= -1.8273 Tot= 6.3306 N-N= 4.680169602209D+02 E-N=-8.383183514253D+02 KE=-4.709629596695D+01 1|1|UNPC-CHWS-LAP65|FOpt|RAM1|ZDO|C10H10O3|SL2010|01-Dec-2012|0||# opt =modredundant am1 geom=connectivity||Title Card Required||0,1|C,0.0719 412663,-1.3162982454,-0.0526252927|C,-1.2829955721,-0.7253736659,-0.24 60664074|C,-1.2815244505,0.7982403527,-0.252825259|C,0.0744410992,1.38 86515069,-0.0501742705|C,1.1905725749,0.7254875332,-0.6015606225|C,1.1 900865635,-0.6575903993,-0.5973878421|H,0.1145633894,-2.4013254128,0.1 336656376|H,-1.6827905233,-1.0986502531,-1.2300282708|H,-1.6706590528, 1.1633425571,-1.2437648609|H,0.1140849062,2.4805067774,0.0982819476|H, 2.0873445458,1.2940241979,-0.8897027335|H,2.0884249773,-1.2276037681,- 0.8781223737|H,-1.981502653,-1.1038435325,0.5469064896|H,-1.986526367, 1.1843885844,0.5304138878|C,1.7017484,1.2138783641,2.2309905012|C,0.30 14857585,0.7888193825,1.9494887854|C,0.2956419861,-0.6364004626,1.9822 574988|C,1.6874137445,-1.0662522802,2.2755444905|O,2.5063291687,0.0730 686787,2.4094107371|H,-0.5321456921,1.4174069028,2.2788250473|H,-0.549 1095616,-1.2511035051,2.3035320785|O,2.2422407528,-2.1442721672,2.4202 40073|O,2.2651567692,2.2919343147,2.3358155987||Version=EM64W-G09RevC. 01|State=1-A|HF=-0.0523891|RMSD=4.346e-009|RMSF=3.651e-003|Dipole=-2.2 072405,-0.0064122,-1.153871|PG=C01 [X(C10H10O3)]||@ QUHEN THE CAUSS IS TAKEN AWAY THE EFFECT WANISHETH. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 0 hours 1 minutes 20.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sat Dec 01 13:58:39 2012.